# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_re824

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Cu4 I4 N16 O10'
_chemical_formula_weight         1674.70

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           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.267(3)
_cell_length_b                   22.267(3)
_cell_length_c                   23.162(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11485(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1486
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      16.09

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6464
_exptl_absorpt_coefficient_mu    3.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4483
_exptl_absorpt_correction_T_max  0.7332
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10255
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.24
_reflns_number_total             5220
_reflns_number_gt                2637
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0505P)²+45.9214P] where P=(Fo²+2Fc²)/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         5220
_refine_ls_number_parameters     361
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.48152(3) 0.62134(2) 0.12345(2) 0.04208(16) Uani 1 1 d . . .
Cu2 Cu 0.49429(3) 0.37894(3) 0.36305(3) 0.0585(2) Uani 1 1 d . . .
I1 I 0.361138(16) 0.553409(15) 0.117781(15) 0.05776(11) Uani 1 1 d . . .
I2 I 0.57960(2) 0.48805(2) 0.34208(2) 0.10245(18) Uani 1 1 d . . .
O1 O 0.43574(13) 0.69326(13) 0.09456(11) 0.0423(9) Uani 1 1 d . . .
O2 O 0.34617(15) 0.82310(15) 0.01149(14) 0.0627(11) Uani 1 1 d . . .
H2 H 0.3209 0.8378 0.0329 0.094 Uiso 1 1 calc R . .
O3 O 0.55676(15) 0.31743(14) 0.34397(13) 0.0539(10) Uani 1 1 d . . .
O4 O 0.67773(18) 0.20282(17) 0.27842(17) 0.0841(14) Uani 1 1 d . . .
H4 H 0.6994 0.1898 0.3042 0.126 Uiso 1 1 calc R . .
O5 O 0.3568(3) 0.4593(3) 0.5227(3) 0.201(6) Uani 0.50 1 d PD . .
H5A H 0.3247(3) 0.4506(8) 0.5046(5) 0.302 Uiso 0.50 1 d PD . .
H5B H 0.3535(11) 0.4887(3) 0.5460(4) 0.302 Uiso 0.50 1 d PD . .
O6 O 0.2075(2) 0.5002(5) 0.2401(3) 0.227(7) Uani 0.50 1 d PD . .
H6B H 0.1923(5) 0.5123(9) 0.2717(4) 0.340 Uiso 0.50 1 d PD . .
H6A H 0.2456(2) 0.500(3) 0.2395(11) 0.340 Uiso 0.50 1 d PD . .
N1 N 0.53456(17) 0.54735(18) 0.12192(16) 0.0499(12) Uani 1 1 d . . .
N2 N 0.49996(15) 0.61814(15) 0.04228(15) 0.0384(11) Uani 1 1 d . . .
N3 N 0.47420(16) 0.66068(16) 0.00650(15) 0.0453(12) Uani 1 1 d . . .
N4 N 0.37807(15) 0.77962(16) 0.04106(15) 0.0396(11) Uani 1 1 d . . .
N5 N 0.42317(19) 0.43445(19) 0.35320(18) 0.0616(14) Uani 1 1 d . . .
N6 N 0.48199(19) 0.37010(18) 0.28163(17) 0.0589(14) Uani 1 1 d . . .
N7 N 0.51979(18) 0.33409(19) 0.25165(16) 0.0583(13) Uani 1 1 d . . .
N8 N 0.63586(17) 0.24158(18) 0.30179(17) 0.0551(13) Uani 1 1 d . . .
C1 C 0.5506(2) 0.5120(2) 0.1652(2) 0.0652(18) Uani 1 1 d . . .
H1 H 0.5371 0.5205 0.2024 0.078 Uiso 1 1 calc R . .
C2 C 0.5883(3) 0.4611(3) 0.1556(3) 0.076(2) Uani 1 1 d . . .
H2A H 0.5988 0.4360 0.1861 0.092 Uiso 1 1 calc R . .
C3 C 0.6082(3) 0.4501(3) 0.1024(3) 0.079(2) Uani 1 1 d . . .
H3 H 0.6324 0.4168 0.0957 0.095 Uiso 1 1 calc R . .
C4 C 0.5930(2) 0.4880(2) 0.0568(2) 0.0604(18) Uani 1 1 d . . .
H4A H 0.6073 0.4807 0.0197 0.072 Uiso 1 1 calc R . .
C5 C 0.5564(2) 0.5364(2) 0.0676(2) 0.0545(16) Uani 1 1 d . . .
C6 C 0.5361(2) 0.5788(2) 0.0226(2) 0.0471(14) Uani 1 1 d . . .
C7 C 0.5554(3) 0.5757(2) -0.0386(2) 0.0716(19) Uani 1 1 d . . .
H7A H 0.5289 0.5996 -0.0620 0.107 Uiso 1 1 calc R . .
H7B H 0.5543 0.5348 -0.0515 0.107 Uiso 1 1 calc R . .
H7C H 0.5956 0.5909 -0.0421 0.107 Uiso 1 1 calc R . .
C8 C 0.44080(19) 0.69658(19) 0.03905(19) 0.0392(13) Uani 1 1 d . . .
C9 C 0.4079(2) 0.7446(2) 0.00741(18) 0.0412(13) Uani 1 1 d . . .
C10 C 0.4070(2) 0.7483(2) -0.05672(18) 0.0601(17) Uani 1 1 d . . .
H10A H 0.3663 0.7460 -0.0701 0.090 Uiso 1 1 calc R . .
H10B H 0.4297 0.7156 -0.0726 0.090 Uiso 1 1 calc R . .
H10C H 0.4244 0.7857 -0.0688 0.090 Uiso 1 1 calc R . .
C11 C 0.3926(3) 0.4667(3) 0.3925(3) 0.106(3) Uani 1 1 d . . .
H11 H 0.4048 0.4652 0.4309 0.128 Uiso 1 1 calc R . .
C12 C 0.3450(3) 0.5011(3) 0.3782(3) 0.111(3) Uani 1 1 d . . .
H12 H 0.3251 0.5226 0.4068 0.133 Uiso 1 1 calc R . .
C13 C 0.3256(3) 0.5049(3) 0.3220(3) 0.111(3) Uani 1 1 d . . .
H13 H 0.2930 0.5288 0.3119 0.134 Uiso 1 1 calc R . .
C14 C 0.3560(3) 0.4719(3) 0.2812(3) 0.086(2) Uani 1 1 d . . .
H14 H 0.3444 0.4739 0.2426 0.103 Uiso 1 1 calc R . .
C15 C 0.4040(2) 0.4359(2) 0.2972(2) 0.0594(17) Uani 1 1 d . . .
C16 C 0.4394(2) 0.4009(2) 0.2561(2) 0.0584(17) Uani 1 1 d . . .
C17 C 0.4273(3) 0.3998(3) 0.1926(2) 0.083(2) Uani 1 1 d . . .
H17A H 0.4298 0.4398 0.1775 0.125 Uiso 1 1 calc R . .
H17B H 0.3879 0.3839 0.1858 0.125 Uiso 1 1 calc R . .
H17C H 0.4566 0.3748 0.1739 0.125 Uiso 1 1 calc R . .
C18 C 0.5582(2) 0.3097(2) 0.2889(2) 0.0513(15) Uani 1 1 d . . .
C19 C 0.6030(2) 0.2681(2) 0.2640(2) 0.0588(17) Uani 1 1 d . . .
C20 C 0.6104(3) 0.2625(3) 0.2014(2) 0.093(2) Uani 1 1 d . . .
H20A H 0.6417 0.2341 0.1932 0.140 Uiso 1 1 calc R . .
H20B H 0.6208 0.3008 0.1853 0.140 Uiso 1 1 calc R . .
H20C H 0.5734 0.2488 0.1845 0.140 Uiso 1 1 calc R . .


_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 N2 1.926(3) . ?
Cu1 N4 2.001(3) 12_766 ?
Cu1 O1 2.013(3) . ?
Cu1 N1 2.027(4) . ?
Cu1 O1 2.326(3) 12_766 ?
Cu1 I1 3.0807(8) . ?
Cu2 N6 1.916(4) . ?
Cu2 O3 2.001(3) . ?
Cu2 N8 2.003(4) 16_656 ?
Cu2 N5 2.022(4) . ?
Cu2 O3 2.338(3) 16_656 ?
O1 C8 1.293(5) . ?
O1 Cu1 2.326(3) 15_565 ?
O2 N4 1.382(5) . ?
O2 H2 0.8200 . ?
O3 C18 1.288(5) . ?
O3 Cu2 2.338(3) 11_666 ?
O4 N8 1.381(5) . ?
O4 H4 0.8200 . ?
O5 H5A 0.850(8) . ?
O5 H5B 0.850(8) . ?
O6 H6B 0.850(8) . ?
O6 H6A 0.850(6) . ?
N1 C1 1.323(6) . ?
N1 C5 1.370(6) . ?
N2 C6 1.273(6) . ?
N2 N3 1.383(5) . ?
N3 C8 1.327(5) . ?
N4 C9 1.287(6) . ?
N4 Cu1 2.001(3) 15_565 ?
N5 C11 1.343(8) . ?
N5 C15 1.367(7) . ?
N6 C16 1.311(6) . ?
N6 N7 1.354(6) . ?
N7 C18 1.330(6) . ?
N8 C19 1.285(6) . ?
N8 Cu2 2.003(4) 11_666 ?
C1 C2 1.428(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.333(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.479(7) . ?
C6 C7 1.484(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.489(6) . ?
C9 C10 1.488(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.349(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.461(7) . ?
C16 C17 1.495(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.479(7) . ?
C19 C20 1.465(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
N2 Cu1 N4 174.38(15) . 12_766 ?
N2 Cu1 O1 79.21(13) . . ?
N4 Cu1 O1 101.93(13) 12_766 . ?
N2 Cu1 N1 80.13(15) . . ?
N4 Cu1 N1 98.65(14) 12_766 . ?
O1 Cu1 N1 159.34(13) . . ?
N2 Cu1 O1 100.38(12) . 12_766 ?
N4 Cu1 O1 74.21(12) 12_766 12_766 ?
O1 Cu1 O1 88.86(16) . 12_766 ?
N1 Cu1 O1 95.00(13) . 12_766 ?
N2 Cu1 I1 97.23(10) . . ?
N4 Cu1 I1 88.35(10) 12_766 . ?
O1 Cu1 I1 86.32(9) . . ?
N1 Cu1 I1 96.15(11) . . ?
O1 Cu1 I1 160.53(7) 12_766 . ?
N6 Cu2 O3 79.14(15) . . ?
N6 Cu2 N8 178.31(18) . 16_656 ?
O3 Cu2 N8 99.26(15) . 16_656 ?
N6 Cu2 N5 80.78(17) . . ?
O3 Cu2 N5 159.68(15) . . ?
N8 Cu2 N5 100.79(17) 16_656 . ?
N6 Cu2 O3 105.34(15) . 16_656 ?
O3 Cu2 O3 91.84(17) . 16_656 ?
N8 Cu2 O3 74.09(14) 16_656 16_656 ?
N5 Cu2 O3 90.45(15) . 16_656 ?
C8 O1 Cu1 109.4(3) . . ?
C8 O1 Cu1 109.2(3) . 15_565 ?
Cu1 O1 Cu1 141.19(13) . 15_565 ?
N4 O2 H2 109.5 . . ?
C18 O3 Cu2 109.1(3) . . ?
C18 O3 Cu2 109.1(3) . 11_666 ?
Cu2 O3 Cu2 141.83(15) . 11_666 ?
N8 O4 H4 109.5 . . ?
H5A O5 H5B 114.6(18) . . ?
H6B O6 H6A 114(2) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Cu1 128.8(3) . . ?
C5 N1 Cu1 111.6(3) . . ?
C6 N2 N3 121.2(4) . . ?
C6 N2 Cu1 120.7(3) . . ?
N3 N2 Cu1 118.1(3) . . ?
C8 N3 N2 107.7(3) . . ?
C9 N4 O2 112.9(3) . . ?
C9 N4 Cu1 124.2(3) . 15_565 ?
O2 N4 Cu1 122.6(3) . 15_565 ?
C11 N5 C15 118.2(5) . . ?
C11 N5 Cu2 130.3(4) . . ?
C15 N5 Cu2 111.5(3) . . ?
C16 N6 N7 121.9(4) . . ?
C16 N6 Cu2 119.6(3) . . ?
N7 N6 Cu2 118.5(3) . . ?
C18 N7 N6 108.0(4) . . ?
C19 N8 O4 113.9(4) . . ?
C19 N8 Cu2 123.7(3) . 11_666 ?
O4 N8 Cu2 122.4(3) . 11_666 ?
N1 C1 C2 120.8(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 123.6(5) . . ?
N2 C6 C5 112.3(4) . . ?
N2 C6 C7 123.9(4) . . ?
C5 C6 C7 123.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 125.4(4) . . ?
O1 C8 C9 119.2(4) . . ?
N3 C8 C9 115.4(4) . . ?
N4 C9 C10 124.3(4) . . ?
N4 C9 C8 113.0(4) . . ?
C10 C9 C8 122.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 122.4(6) . . ?
N5 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 117.6(6) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N5 C15 C14 120.6(5) . . ?
N5 C15 C16 115.9(4) . . ?
C14 C15 C16 123.4(5) . . ?
N6 C16 C15 112.1(4) . . ?
N6 C16 C17 124.4(5) . . ?
C15 C16 C17 123.5(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N7 124.9(4) . . ?
O3 C18 C19 119.1(4) . . ?
N7 C18 C19 115.9(4) . . ?
N8 C19 C20 124.9(5) . . ?
N8 C19 C18 114.0(4) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
N2 Cu1 O1 C8 3.0(3) . . . . ?
N4 Cu1 O1 C8 177.4(3) 12_766 . . . ?
N1 Cu1 O1 C8 2.6(5) . . . . ?
O1 Cu1 O1 C8 103.8(3) 12_766 . . . ?
I1 Cu1 O1 C8 -95.0(3) . . . . ?
N2 Cu1 O1 Cu1 177.1(3) . . . 15_565 ?
N4 Cu1 O1 Cu1 -8.5(3) 12_766 . . 15_565 ?
N1 Cu1 O1 Cu1 176.7(3) . . . 15_565 ?
O1 Cu1 O1 Cu1 -82.1(2) 12_766 . . 15_565 ?
I1 Cu1 O1 Cu1 79.0(2) . . . 15_565 ?
N6 Cu2 O3 C18 5.4(3) . . . . ?
N8 Cu2 O3 C18 -175.1(3) 16_656 . . . ?
N5 Cu2 O3 C18 14.4(6) . . . . ?
O3 Cu2 O3 C18 110.7(3) 16_656 . . . ?
N6 Cu2 O3 Cu2 -175.7(3) . . . 11_666 ?
N8 Cu2 O3 Cu2 3.7(3) 16_656 . . 11_666 ?
N5 Cu2 O3 Cu2 -166.7(4) . . . 11_666 ?
O3 Cu2 O3 Cu2 -70.5(3) 16_656 . . 11_666 ?
N2 Cu1 N1 C1 -179.5(5) . . . . ?
N4 Cu1 N1 C1 6.1(5) 12_766 . . . ?
O1 Cu1 N1 C1 -179.1(4) . . . . ?
O1 Cu1 N1 C1 80.8(4) 12_766 . . . ?
I1 Cu1 N1 C1 -83.2(4) . . . . ?
N2 Cu1 N1 C5 2.6(3) . . . . ?
N4 Cu1 N1 C5 -171.8(3) 12_766 . . . ?
O1 Cu1 N1 C5 3.0(6) . . . . ?
O1 Cu1 N1 C5 -97.1(3) 12_766 . . . ?
I1 Cu1 N1 C5 98.9(3) . . . . ?
N4 Cu1 N2 C6 74.0(16) 12_766 . . . ?
O1 Cu1 N2 C6 176.2(4) . . . . ?
N1 Cu1 N2 C6 -3.9(3) . . . . ?
O1 Cu1 N2 C6 89.4(3) 12_766 . . . ?
I1 Cu1 N2 C6 -98.9(3) . . . . ?
N4 Cu1 N2 N3 -104.3(15) 12_766 . . . ?
O1 Cu1 N2 N3 -2.0(3) . . . . ?
N1 Cu1 N2 N3 177.8(3) . . . . ?
O1 Cu1 N2 N3 -88.8(3) 12_766 . . . ?
I1 Cu1 N2 N3 82.8(3) . . . . ?
C6 N2 N3 C8 -177.7(4) . . . . ?
Cu1 N2 N3 C8 0.6(4) . . . . ?
N6 Cu2 N5 C11 178.4(5) . . . . ?
O3 Cu2 N5 C11 169.5(5) . . . . ?
N8 Cu2 N5 C11 -0.9(5) 16_656 . . . ?
O3 Cu2 N5 C11 72.9(5) 16_656 . . . ?
N6 Cu2 N5 C15 0.9(3) . . . . ?
O3 Cu2 N5 C15 -8.0(7) . . . . ?
N8 Cu2 N5 C15 -178.4(3) 16_656 . . . ?
O3 Cu2 N5 C15 -104.5(3) 16_656 . . . ?
O3 Cu2 N6 C16 178.6(4) . . . . ?
N8 Cu2 N6 C16 160(6) 16_656 . . . ?
N5 Cu2 N6 C16 1.8(4) . . . . ?
O3 Cu2 N6 C16 89.7(4) 16_656 . . . ?
O3 Cu2 N6 N7 -4.5(3) . . . . ?
N8 Cu2 N6 N7 -23(6) 16_656 . . . ?
N5 Cu2 N6 N7 178.7(4) . . . . ?
O3 Cu2 N6 N7 -93.4(3) 16_656 . . . ?
C16 N6 N7 C18 179.2(5) . . . . ?
Cu2 N6 N7 C18 2.4(5) . . . . ?
C5 N1 C1 C2 -2.7(8) . . . . ?
Cu1 N1 C1 C2 179.5(4) . . . . ?
N1 C1 C2 C3 1.2(9) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C1 N1 C5 C4 2.4(7) . . . . ?
Cu1 N1 C5 C4 -179.4(4) . . . . ?
C1 N1 C5 C6 -179.5(4) . . . . ?
Cu1 N1 C5 C6 -1.4(5) . . . . ?
C3 C4 C5 N1 -0.6(8) . . . . ?
C3 C4 C5 C6 -178.5(5) . . . . ?
N3 N2 C6 C5 -177.7(4) . . . . ?
Cu1 N2 C6 C5 4.1(5) . . . . ?
N3 N2 C6 C7 2.1(7) . . . . ?
Cu1 N2 C6 C7 -176.1(4) . . . . ?
N1 C5 C6 N2 -1.5(6) . . . . ?
C4 C5 C6 N2 176.5(5) . . . . ?
N1 C5 C6 C7 178.7(4) . . . . ?
C4 C5 C6 C7 -3.3(8) . . . . ?
Cu1 O1 C8 N3 -4.2(5) . . . . ?
Cu1 O1 C8 N3 179.8(4) 15_565 . . . ?
Cu1 O1 C8 C9 176.9(3) . . . . ?
Cu1 O1 C8 C9 0.8(5) 15_565 . . . ?
N2 N3 C8 O1 2.6(6) . . . . ?
N2 N3 C8 C9 -178.4(3) . . . . ?
O2 N4 C9 C10 -2.2(6) . . . . ?
Cu1 N4 C9 C10 172.2(3) 15_565 . . . ?
O2 N4 C9 C8 -178.2(3) . . . . ?
Cu1 N4 C9 C8 -3.8(5) 15_565 . . . ?
O1 C8 C9 N4 1.6(6) . . . . ?
N3 C8 C9 N4 -177.5(4) . . . . ?
O1 C8 C9 C10 -174.5(4) . . . . ?
N3 C8 C9 C10 6.5(6) . . . . ?
C15 N5 C11 C12 -1.6(9) . . . . ?
Cu2 N5 C11 C12 -178.9(5) . . . . ?
N5 C11 C12 C13 -0.2(11) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C11 N5 C15 C14 3.0(8) . . . . ?
Cu2 N5 C15 C14 -179.2(4) . . . . ?
C11 N5 C15 C16 179.0(5) . . . . ?
Cu2 N5 C15 C16 -3.2(5) . . . . ?
C13 C14 C15 N5 -2.7(9) . . . . ?
C13 C14 C15 C16 -178.4(6) . . . . ?
N7 N6 C16 C15 179.3(4) . . . . ?
Cu2 N6 C16 C15 -3.9(6) . . . . ?
N7 N6 C16 C17 0.5(8) . . . . ?
Cu2 N6 C16 C17 177.2(4) . . . . ?
N5 C15 C16 N6 4.6(7) . . . . ?
C14 C15 C16 N6 -179.6(5) . . . . ?
N5 C15 C16 C17 -176.5(5) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
Cu2 O3 C18 N7 -6.5(6) . . . . ?
Cu2 O3 C18 N7 174.2(4) 11_666 . . . ?
Cu2 O3 C18 C19 177.2(4) . . . . ?
Cu2 O3 C18 C19 -2.1(5) 11_666 . . . ?
N6 N7 C18 O3 3.1(7) . . . . ?
N6 N7 C18 C19 179.5(4) . . . . ?
O4 N8 C19 C20 -4.1(8) . . . . ?
Cu2 N8 C19 C20 174.7(4) 11_666 . . . ?
O4 N8 C19 C18 -180.0(4) . . . . ?
Cu2 N8 C19 C18 -1.2(6) 11_666 . . . ?
O3 C18 C19 N8 2.3(7) . . . . ?
N7 C18 C19 N8 -174.3(4) . . . . ?
O3 C18 C19 C20 -173.8(5) . . . . ?
N7 C18 C19 C20 9.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 I1 0.82 2.59 3.297(3) 144.6 15_565
O4 H4 I2 0.82 2.59 3.365(4) 158.3 11_666
O5 H5A O6 0.850(8) 1.707(14) 2.498(13) 153.7(14) 3
O5 H5B I2 0.850(8) 3.035(14) 3.632(6) 129.1(15) 9_666
O6 H6B I1 0.850(8) 3.130(15) 3.861(9) 145.4(16) 3

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 982947'
#######################################################################
#
#                 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_re824

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H47 Cu6 I6 N17 O8'
_chemical_formula_weight         2060.61

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   P2(1)/n

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

_cell_length_a                   16.408(5)
_cell_length_b                   23.207(7)
_cell_length_c                   16.670(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.473(5)
_cell_angle_gamma                90.00
_cell_volume                     6278(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2166
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      20.33

_exptl_crystal_description       block
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3896
_exptl_absorpt_coefficient_mu    5.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4661
_exptl_absorpt_correction_T_max  0.6615
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32366
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11355
_reflns_number_gt                5556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11355
_refine_ls_number_parameters     725
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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 0.66298(8) 0.35549(5) 0.59366(8) 0.0377(3) Uani 1 1 d . . .
Cu2 Cu 0.85411(8) 0.36991(5) 0.77948(8) 0.0379(3) Uani 1 1 d . . .
Cu3 Cu 0.70791(8) 0.36742(5) 0.94922(8) 0.0402(4) Uani 1 1 d . . .
Cu4 Cu 0.51586(8) 0.36550(5) 0.76184(8) 0.0370(3) Uani 1 1 d . . .
Cu5 Cu 0.76160(11) 0.11665(8) 0.30933(11) 0.0787(6) Uani 1 1 d . . .
Cu6 Cu 0.61434(11) 0.11702(8) 0.21881(12) 0.0788(6) Uani 1 1 d . . .
I1 I 0.51839(5) 0.33789(4) 0.46149(6) 0.0622(3) Uani 1 1 d . . .
I2 I 0.85776(6) 0.36210(4) 1.07819(6) 0.0781(3) Uani 1 1 d . . .
I3 I 0.89977(5) 0.11538(4) 0.40106(5) 0.0589(3) Uani 1 1 d . . .
I4 I 0.47111(5) 0.12206(4) 0.13715(6) 0.0612(3) Uani 1 1 d . . .
I5 I 0.68739(7) 0.21125(5) 0.26692(8) 0.1075(5) Uani 1 1 d . . .
I6 I 0.69067(7) 0.02180(5) 0.25773(8) 0.1002(4) Uani 1 1 d . . .
O1 O 0.6009(4) 0.3286(3) 0.6803(4) 0.0352(17) Uani 1 1 d . . .
O2 O 0.4776(5) 0.2579(3) 0.8428(5) 0.059(2) Uani 1 1 d . . .
H2 H 0.4601 0.2262 0.8269 0.088 Uiso 1 1 calc R . .
O3 O 0.7614(4) 0.3937(3) 0.6949(4) 0.0375(18) Uani 1 1 d . . .
O4 O 0.5734(5) 0.4647(3) 0.5484(5) 0.053(2) Uani 1 1 d . . .
H4 H 0.5411 0.4395 0.5297 0.079 Uiso 1 1 calc R . .
O5 O 0.7713(4) 0.3366(3) 0.8652(4) 0.0397(18) Uani 1 1 d . . .
O6 O 0.8986(4) 0.2565(3) 0.7145(5) 0.053(2) Uani 1 1 d . . .
H6 H 0.8729 0.2541 0.6686 0.079 Uiso 1 1 calc R . .
O7 O 0.6075(4) 0.3973(3) 0.8424(4) 0.0393(18) Uani 1 1 d . . .
O8 O 0.7849(5) 0.4823(3) 0.9847(6) 0.067(3) Uani 1 1 d . . .
H8 H 0.8034 0.4622 1.0236 0.100 Uiso 1 1 calc R . .
N1 N 0.7430(5) 0.3538(4) 0.5127(5) 0.040(2) Uani 1 1 d . . .
N2 N 0.6929(5) 0.2749(4) 0.6012(5) 0.037(2) Uani 1 1 d . . .
N3 N 0.6574(5) 0.2402(4) 0.6524(6) 0.043(2) Uani 1 1 d . . .
N4 N 0.5230(5) 0.2810(4) 0.7880(5) 0.038(2) Uani 1 1 d . . .
N5 N 0.9556(5) 0.3746(4) 0.8616(5) 0.038(2) Uani 1 1 d . . .
N6 N 0.8631(5) 0.4520(3) 0.7886(6) 0.040(2) Uani 1 1 d . . .
N7 N 0.8037(5) 0.4856(3) 0.7410(5) 0.042(2) Uani 1 1 d . . .
N8 N 0.6391(5) 0.4399(4) 0.5980(5) 0.038(2) Uani 1 1 d . . .
N9 N 0.6291(6) 0.3687(4) 1.0313(5) 0.046(2) Uani 1 1 d . . .
N10 N 0.6801(5) 0.2860(4) 0.9502(5) 0.037(2) Uani 1 1 d . . .
N11 N 0.7161(5) 0.2500(4) 0.9002(5) 0.039(2) Uani 1 1 d . . .
N12 N 0.8501(5) 0.2829(3) 0.7645(5) 0.036(2) Uani 1 1 d . . .
N13 N 0.4186(5) 0.3620(4) 0.6751(6) 0.042(2) Uani 1 1 d . . .
N14 N 0.5029(5) 0.4462(3) 0.7381(5) 0.036(2) Uani 1 1 d . . .
N15 N 0.5580(5) 0.4842(3) 0.7833(5) 0.039(2) Uani 1 1 d . . .
N16 N 0.7224(5) 0.4526(4) 0.9361(6) 0.045(2) Uani 1 1 d . . .
C1 C 0.7636(7) 0.3947(5) 0.4646(8) 0.056(3) Uani 1 1 d . . .
H1 H 0.7476 0.4322 0.4745 0.067 Uiso 1 1 calc R . .
C2 C 0.8069(9) 0.3862(6) 0.4010(9) 0.082(5) Uani 1 1 d . . .
H2A H 0.8158 0.4163 0.3665 0.098 Uiso 1 1 calc R . .
C3 C 0.8362(8) 0.3326(6) 0.3902(9) 0.075(4) Uani 1 1 d . . .
H3 H 0.8670 0.3257 0.3486 0.090 Uiso 1 1 calc R . .
C4 C 0.8200(7) 0.2879(6) 0.4417(8) 0.061(4) Uani 1 1 d . . .
H4A H 0.8421 0.2514 0.4364 0.074 Uiso 1 1 calc R . .
C5 C 0.7708(7) 0.2984(4) 0.5007(6) 0.038(3) Uani 1 1 d . . .
C6 C 0.7438(6) 0.2559(5) 0.5561(8) 0.045(3) Uani 1 1 d . . .
C7 C 0.7723(7) 0.1935(4) 0.5541(8) 0.055(3) Uani 1 1 d . . .
H7A H 0.8292 0.1910 0.5775 0.083 Uiso 1 1 calc R . .
H7B H 0.7657 0.1803 0.4990 0.083 Uiso 1 1 calc R . .
H7C H 0.7398 0.1700 0.5847 0.083 Uiso 1 1 calc R . .
C8 C 0.6113(6) 0.2737(5) 0.6917(7) 0.039(3) Uani 1 1 d . . .
C9 C 0.5631(6) 0.2456(5) 0.7486(7) 0.039(3) Uani 1 1 d . . .
C10 C 0.5617(7) 0.1815(5) 0.7581(8) 0.063(4) Uani 1 1 d . . .
H10A H 0.5711 0.1719 0.8147 0.094 Uiso 1 1 calc R . .
H10B H 0.6041 0.1646 0.7317 0.094 Uiso 1 1 calc R . .
H10C H 0.5090 0.1669 0.7340 0.094 Uiso 1 1 calc R . .
C11 C 0.9983(7) 0.3334(5) 0.9044(8) 0.058(4) Uani 1 1 d . . .
H11 H 0.9797 0.2956 0.8978 0.070 Uiso 1 1 calc R . .
C12 C 1.0683(9) 0.3441(6) 0.9578(9) 0.083(5) Uani 1 1 d . . .
H12 H 1.0976 0.3141 0.9855 0.100 Uiso 1 1 calc R . .
C13 C 1.0930(9) 0.3974(7) 0.9689(10) 0.095(6) Uani 1 1 d . . .
H13 H 1.1402 0.4048 1.0057 0.114 Uiso 1 1 calc R . .
C14 C 1.0521(7) 0.4428(5) 0.9285(8) 0.062(4) Uani 1 1 d . . .
H14 H 1.0722 0.4802 0.9351 0.075 Uiso 1 1 calc R . .
C15 C 0.9794(7) 0.4307(5) 0.8771(7) 0.043(3) Uani 1 1 d . . .
C16 C 0.9268(7) 0.4742(5) 0.8301(7) 0.046(3) Uani 1 1 d . . .
C17 C 0.9460(8) 0.5373(5) 0.8342(9) 0.079(5) Uani 1 1 d . . .
H17A H 0.9930 0.5448 0.8076 0.118 Uiso 1 1 calc R . .
H17B H 0.9578 0.5490 0.8899 0.118 Uiso 1 1 calc R . .
H17C H 0.8994 0.5585 0.8077 0.118 Uiso 1 1 calc R . .
C18 C 0.7542(6) 0.4504(5) 0.6963(6) 0.036(3) Uani 1 1 d . . .
C19 C 0.6851(6) 0.4762(4) 0.6417(7) 0.035(3) Uani 1 1 d . . .
C20 C 0.6707(7) 0.5402(4) 0.6425(7) 0.046(3) Uani 1 1 d . . .
H20A H 0.6644 0.5547 0.5880 0.070 Uiso 1 1 calc R . .
H20B H 0.7169 0.5587 0.6744 0.070 Uiso 1 1 calc R . .
H20C H 0.6217 0.5480 0.6657 0.070 Uiso 1 1 calc R . .
C21 C 0.6024(8) 0.4135(6) 1.0746(8) 0.064(4) Uani 1 1 d . . .
H21 H 0.6211 0.4504 1.0658 0.076 Uiso 1 1 calc R . .
C22 C 0.5490(10) 0.4062(8) 1.1310(9) 0.088(5) Uani 1 1 d . . .
H22 H 0.5299 0.4379 1.1566 0.105 Uiso 1 1 calc R . .
C23 C 0.5244(10) 0.3512(8) 1.1487(10) 0.090(5) Uani 1 1 d . . .
H23 H 0.4923 0.3446 1.1893 0.108 Uiso 1 1 calc R . .
C24 C 0.5495(7) 0.3074(6) 1.1041(8) 0.064(4) Uani 1 1 d . . .
H24 H 0.5314 0.2702 1.1128 0.077 Uiso 1 1 calc R . .
C25 C 0.6006(6) 0.3157(6) 1.0465(7) 0.051(3) Uani 1 1 d . . .
C26 C 0.6300(7) 0.2689(5) 0.9986(7) 0.045(3) Uani 1 1 d . . .
C27 C 0.6025(7) 0.2078(5) 1.0038(8) 0.066(4) Uani 1 1 d . . .
H27A H 0.6306 0.1840 0.9695 0.098 Uiso 1 1 calc R . .
H27B H 0.5441 0.2054 0.9865 0.098 Uiso 1 1 calc R . .
H27C H 0.6150 0.1946 1.0589 0.098 Uiso 1 1 calc R . .
C28 C 0.7617(6) 0.2814(5) 0.8605(7) 0.036(3) Uani 1 1 d . . .
C29 C 0.8104(6) 0.2499(4) 0.8057(7) 0.036(3) Uani 1 1 d . . .
C30 C 0.8122(7) 0.1867(4) 0.7996(7) 0.051(3) Uani 1 1 d . . .
H30A H 0.8026 0.1755 0.7435 0.076 Uiso 1 1 calc R . .
H30B H 0.7701 0.1705 0.8271 0.076 Uiso 1 1 calc R . .
H30C H 0.8651 0.1727 0.8242 0.076 Uiso 1 1 calc R . .
C31 C 0.3810(7) 0.3154(5) 0.6389(8) 0.062(4) Uani 1 1 d . . .
H31 H 0.3979 0.2790 0.6581 0.074 Uiso 1 1 calc R . .
C32 C 0.3174(7) 0.3196(6) 0.5737(7) 0.061(4) Uani 1 1 d . . .
H32 H 0.2920 0.2867 0.5497 0.074 Uiso 1 1 calc R . .
C33 C 0.2937(8) 0.3731(6) 0.5463(8) 0.063(4) Uani 1 1 d . . .
H33 H 0.2516 0.3772 0.5028 0.076 Uiso 1 1 calc R . .
C34 C 0.3314(8) 0.4209(6) 0.5824(8) 0.063(4) Uani 1 1 d . . .
H34 H 0.3143 0.4575 0.5645 0.076 Uiso 1 1 calc R . .
C35 C 0.3949(6) 0.4143(5) 0.6455(7) 0.039(3) Uani 1 1 d . . .
C36 C 0.4413(6) 0.4641(4) 0.6879(6) 0.036(3) Uani 1 1 d . . .
C37 C 0.4218(7) 0.5242(4) 0.6661(7) 0.056(4) Uani 1 1 d . . .
H37A H 0.4650 0.5487 0.6920 0.084 Uiso 1 1 calc R . .
H37B H 0.3706 0.5346 0.6835 0.084 Uiso 1 1 calc R . .
H37C H 0.4172 0.5286 0.6083 0.084 Uiso 1 1 calc R . .
C38 C 0.6087(6) 0.4528(4) 0.8337(6) 0.034(3) Uani 1 1 d . . .
C39 C 0.6756(6) 0.4844(4) 0.8873(7) 0.039(3) Uani 1 1 d . . .
C40 C 0.6847(7) 0.5484(5) 0.8824(8) 0.061(4) Uani 1 1 d . . .
H40A H 0.6735 0.5656 0.9321 0.091 Uiso 1 1 calc R . .
H40B H 0.6465 0.5630 0.8379 0.091 Uiso 1 1 calc R . .
H40C H 0.7399 0.5577 0.8743 0.091 Uiso 1 1 calc R . .
C41 C 0.9081(8) 0.5423(5) 0.5600(9) 0.043(3) Uani 1 1 d D . .
C42 C 0.9913(10) 0.5461(7) 0.5949(11) 0.136(8) Uani 1 1 d D . .
H42A H 1.0111 0.5086 0.6126 0.203 Uiso 1 1 calc R . .
H42B H 0.9964 0.5719 0.6404 0.203 Uiso 1 1 calc R . .
H42C H 1.0232 0.5605 0.5554 0.203 Uiso 1 1 calc R . .
N17 N 0.8438(10) 0.5284(6) 0.5427(10) 0.137(7) Uani 1 1 d D . .


_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 N2 1.934(8) . ?
Cu1 O1 1.987(7) . ?
Cu1 N8 2.002(8) . ?
Cu1 N1 2.018(9) . ?
Cu1 O3 2.333(6) . ?
Cu1 I1 3.0182(17) . ?
Cu2 N6 1.915(8) . ?
Cu2 O3 1.994(6) . ?
Cu2 N5 1.997(8) . ?
Cu2 N12 2.035(8) . ?
Cu2 O5 2.250(7) . ?
Cu3 N10 1.945(9) . ?
Cu3 O5 1.995(7) . ?
Cu3 N16 2.006(9) . ?
Cu3 N9 2.018(10) . ?
Cu3 O7 2.345(6) . ?
Cu3 I2 3.0208(17) . ?
Cu4 N14 1.919(8) . ?
Cu4 N13 1.990(9) . ?
Cu4 O7 2.003(6) . ?
Cu4 N4 2.008(8) . ?
Cu4 O1 2.255(7) . ?
Cu5 I3 2.541(2) . ?
Cu5 I5 2.559(2) . ?
Cu5 I6 2.578(2) . ?
Cu5 Cu6 2.654(3) . ?
Cu6 I4 2.539(2) . ?
Cu6 I5 2.565(2) . ?
Cu6 I6 2.575(2) . ?
O1 C8 1.296(11) . ?
O2 N4 1.371(11) . ?
O2 H2 0.8200 . ?
O3 C18 1.322(11) . ?
O4 N8 1.383(10) . ?
O4 H4 0.8200 . ?
O5 C28 1.291(11) . ?
O6 N12 1.377(11) . ?
O6 H6 0.8200 . ?
O7 C38 1.298(11) . ?
O8 N16 1.392(10) . ?
O8 H8 0.8200 . ?
N1 C1 1.319(14) . ?
N1 C5 1.387(12) . ?
N2 C6 1.280(13) . ?
N2 N3 1.364(12) . ?
N3 C8 1.324(13) . ?
N4 C9 1.291(13) . ?
N5 C11 1.329(13) . ?
N5 C15 1.372(12) . ?
N6 C16 1.274(12) . ?
N6 N7 1.400(11) . ?
N7 C18 1.305(12) . ?
N8 C19 1.285(12) . ?
N9 C25 1.353(14) . ?
N9 C21 1.373(14) . ?
N10 C26 1.295(13) . ?
N10 N11 1.373(12) . ?
N11 C28 1.295(13) . ?
N12 C29 1.270(12) . ?
N13 C31 1.344(13) . ?
N13 C35 1.347(12) . ?
N14 C36 1.283(11) . ?
N14 N15 1.400(11) . ?
N15 C38 1.314(12) . ?
N16 C39 1.270(12) . ?
C1 C2 1.374(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.465(15) . ?
C6 C7 1.524(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.472(15) . ?
C9 C10 1.497(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.368(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.306(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.477(15) . ?
C16 C17 1.496(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.472(13) . ?
C19 C20 1.503(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.386(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.470(16) . ?
C26 C27 1.497(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.492(15) . ?
C29 C30 1.472(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.394(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.502(14) . ?
C36 C37 1.464(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.500(13) . ?
C39 C40 1.498(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N17 1.101(9) . ?
C41 C42 1.405(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N2 Cu1 O1 78.5(3) . . ?
N2 Cu1 N8 173.7(4) . . ?
O1 Cu1 N8 99.1(3) . . ?
N2 Cu1 N1 80.8(4) . . ?
O1 Cu1 N1 159.1(3) . . ?
N8 Cu1 N1 101.2(4) . . ?
N2 Cu1 O3 100.3(3) . . ?
O1 Cu1 O3 88.2(3) . . ?
N8 Cu1 O3 73.7(3) . . ?
N1 Cu1 O3 92.4(3) . . ?
N2 Cu1 I1 94.7(2) . . ?
O1 Cu1 I1 93.24(19) . . ?
N8 Cu1 I1 91.2(2) . . ?
N1 Cu1 I1 91.6(2) . . ?
O3 Cu1 I1 164.94(17) . . ?
N6 Cu2 O3 79.7(3) . . ?
N6 Cu2 N5 81.1(3) . . ?
O3 Cu2 N5 160.4(3) . . ?
N6 Cu2 N12 176.2(4) . . ?
O3 Cu2 N12 100.4(3) . . ?
N5 Cu2 N12 98.5(3) . . ?
N6 Cu2 O5 109.8(3) . . ?
O3 Cu2 O5 94.3(3) . . ?
N5 Cu2 O5 96.0(3) . . ?
N12 Cu2 O5 74.0(3) . . ?
N10 Cu3 O5 78.7(3) . . ?
N10 Cu3 N16 171.8(3) . . ?
O5 Cu3 N16 101.2(3) . . ?
N10 Cu3 N9 80.4(4) . . ?
O5 Cu3 N9 159.0(3) . . ?
N16 Cu3 N9 99.1(4) . . ?
N10 Cu3 O7 98.8(3) . . ?
O5 Cu3 O7 87.3(3) . . ?
N16 Cu3 O7 73.0(3) . . ?
N9 Cu3 O7 93.6(3) . . ?
N10 Cu3 I2 97.0(2) . . ?
O5 Cu3 I2 91.8(2) . . ?
N16 Cu3 I2 91.2(3) . . ?
N9 Cu3 I2 93.1(2) . . ?
O7 Cu3 I2 163.64(18) . . ?
N14 Cu4 N13 80.7(3) . . ?
N14 Cu4 O7 80.1(3) . . ?
N13 Cu4 O7 160.8(3) . . ?
N14 Cu4 N4 176.8(4) . . ?
N13 Cu4 N4 97.6(3) . . ?
O7 Cu4 N4 101.5(3) . . ?
N14 Cu4 O1 107.8(3) . . ?
N13 Cu4 O1 92.7(3) . . ?
O7 Cu4 O1 94.2(3) . . ?
N4 Cu4 O1 74.8(3) . . ?
I3 Cu5 I5 121.48(8) . . ?
I3 Cu5 I6 120.66(8) . . ?
I5 Cu5 I6 117.86(8) . . ?
I3 Cu5 Cu6 177.65(10) . . ?
I5 Cu5 Cu6 58.92(6) . . ?
I6 Cu5 Cu6 58.96(6) . . ?
I4 Cu6 I5 118.77(8) . . ?
I4 Cu6 I6 123.50(8) . . ?
I5 Cu6 I6 117.72(8) . . ?
I4 Cu6 Cu5 176.72(10) . . ?
I5 Cu6 Cu5 58.70(6) . . ?
I6 Cu6 Cu5 59.05(6) . . ?
Cu5 I5 Cu6 62.38(7) . . ?
Cu6 I6 Cu5 61.99(7) . . ?
C8 O1 Cu1 110.2(7) . . ?
C8 O1 Cu4 111.4(7) . . ?
Cu1 O1 Cu4 138.4(3) . . ?
N4 O2 H2 109.5 . . ?
C18 O3 Cu2 108.9(6) . . ?
C18 O3 Cu1 109.7(6) . . ?
Cu2 O3 Cu1 141.3(3) . . ?
N8 O4 H4 109.5 . . ?
C28 O5 Cu3 109.1(6) . . ?
C28 O5 Cu2 112.4(7) . . ?
Cu3 O5 Cu2 138.5(3) . . ?
N12 O6 H6 109.5 . . ?
C38 O7 Cu4 108.2(6) . . ?
C38 O7 Cu3 110.9(6) . . ?
Cu4 O7 Cu3 140.8(3) . . ?
N16 O8 H8 109.5 . . ?
C1 N1 C5 117.4(10) . . ?
C1 N1 Cu1 130.0(8) . . ?
C5 N1 Cu1 112.0(7) . . ?
C6 N2 N3 122.7(9) . . ?
C6 N2 Cu1 118.4(8) . . ?
N3 N2 Cu1 118.9(7) . . ?
C8 N3 N2 107.0(9) . . ?
C9 N4 O2 117.3(9) . . ?
C9 N4 Cu4 121.9(8) . . ?
O2 N4 Cu4 120.5(7) . . ?
C11 N5 C15 117.9(9) . . ?
C11 N5 Cu2 130.4(8) . . ?
C15 N5 Cu2 111.5(7) . . ?
C16 N6 N7 121.9(9) . . ?
C16 N6 Cu2 119.6(7) . . ?
N7 N6 Cu2 118.1(6) . . ?
C18 N7 N6 107.3(8) . . ?
C19 N8 O4 114.1(8) . . ?
C19 N8 Cu1 124.1(7) . . ?
O4 N8 Cu1 121.7(6) . . ?
C25 N9 C21 116.4(12) . . ?
C25 N9 Cu3 112.8(8) . . ?
C21 N9 Cu3 130.8(10) . . ?
C26 N10 N11 124.1(9) . . ?
C26 N10 Cu3 118.2(8) . . ?
N11 N10 Cu3 117.7(7) . . ?
C28 N11 N10 107.4(9) . . ?
C29 N12 O6 116.6(9) . . ?
C29 N12 Cu2 122.8(8) . . ?
O6 N12 Cu2 120.3(7) . . ?
C31 N13 C35 118.2(10) . . ?
C31 N13 Cu4 128.7(8) . . ?
C35 N13 Cu4 112.8(7) . . ?
C36 N14 N15 122.0(8) . . ?
C36 N14 Cu4 120.2(7) . . ?
N15 N14 Cu4 117.5(6) . . ?
C38 N15 N14 107.0(8) . . ?
C39 N16 O8 114.1(9) . . ?
C39 N16 Cu3 124.9(7) . . ?
O8 N16 Cu3 120.9(6) . . ?
N1 C1 C2 124.9(12) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 118.0(13) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C3 C4 119.7(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(12) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 N1 120.3(10) . . ?
C4 C5 C6 126.3(11) . . ?
N1 C5 C6 113.3(10) . . ?
N2 C6 C5 115.0(10) . . ?
N2 C6 C7 124.6(11) . . ?
C5 C6 C7 120.3(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 125.2(11) . . ?
O1 C8 C9 117.2(10) . . ?
N3 C8 C9 117.4(10) . . ?
N4 C9 C8 114.1(10) . . ?
N4 C9 C10 124.1(11) . . ?
C8 C9 C10 121.8(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 123.0(12) . . ?
N5 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 118.6(13) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 122.5(13) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.5(12) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
N5 C15 C14 120.1(10) . . ?
N5 C15 C16 114.9(9) . . ?
C14 C15 C16 124.8(10) . . ?
N6 C16 C15 112.3(9) . . ?
N6 C16 C17 124.8(10) . . ?
C15 C16 C17 122.8(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 O3 125.7(9) . . ?
N7 C18 C19 117.2(10) . . ?
O3 C18 C19 117.2(9) . . ?
N8 C19 C18 114.8(9) . . ?
N8 C19 C20 124.9(9) . . ?
C18 C19 C20 120.3(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 123.1(14) . . ?
N9 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 119.4(14) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 116.9(15) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C23 C24 C25 122.7(14) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
N9 C25 C24 121.3(13) . . ?
N9 C25 C26 114.8(11) . . ?
C24 C25 C26 123.9(13) . . ?
N10 C26 C25 113.8(11) . . ?
N10 C26 C27 123.4(11) . . ?
C25 C26 C27 122.8(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 N11 127.1(10) . . ?
O5 C28 C29 116.9(10) . . ?
N11 C28 C29 116.0(10) . . ?
N12 C29 C30 123.1(11) . . ?
N12 C29 C28 113.6(9) . . ?
C30 C29 C28 123.3(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C31 C32 122.4(12) . . ?
N13 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 118.0(11) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 120.3(12) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.3(12) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N13 C35 C34 121.7(10) . . ?
N13 C35 C36 114.9(9) . . ?
C34 C35 C36 123.3(10) . . ?
N14 C36 C37 126.4(9) . . ?
N14 C36 C35 110.7(9) . . ?
C37 C36 C35 122.6(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 N15 127.2(9) . . ?
O7 C38 C39 116.2(9) . . ?
N15 C38 C39 116.7(9) . . ?
N16 C39 C40 123.8(9) . . ?
N16 C39 C38 114.7(9) . . ?
C40 C39 C38 121.5(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N17 C41 C42 164.3(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
I3 Cu5 Cu6 I4 60(3) . . . . ?
I5 Cu5 Cu6 I4 -40.1(18) . . . . ?
I6 Cu5 Cu6 I4 141.7(18) . . . . ?
I3 Cu5 Cu6 I5 100(2) . . . . ?
I6 Cu5 Cu6 I5 -178.15(9) . . . . ?
I3 Cu5 Cu6 I6 -81(2) . . . . ?
I5 Cu5 Cu6 I6 178.15(9) . . . . ?
I3 Cu5 I5 Cu6 -177.29(12) . . . . ?
I6 Cu5 I5 Cu6 1.80(8) . . . . ?
I4 Cu6 I5 Cu5 177.59(11) . . . . ?
I6 Cu6 I5 Cu5 -1.80(8) . . . . ?
I4 Cu6 I6 Cu5 -177.57(12) . . . . ?
I5 Cu6 I6 Cu5 1.79(8) . . . . ?
I3 Cu5 I6 Cu6 177.30(12) . . . . ?
I5 Cu5 I6 Cu6 -1.80(8) . . . . ?
N2 Cu1 O1 C8 -2.5(6) . . . . ?
N8 Cu1 O1 C8 -176.6(6) . . . . ?
N1 Cu1 O1 C8 -11.5(12) . . . . ?
O3 Cu1 O1 C8 -103.4(6) . . . . ?
I1 Cu1 O1 C8 91.6(6) . . . . ?
N2 Cu1 O1 Cu4 179.4(5) . . . . ?
N8 Cu1 O1 Cu4 5.3(6) . . . . ?
N1 Cu1 O1 Cu4 170.4(7) . . . . ?
O3 Cu1 O1 Cu4 78.5(5) . . . . ?
I1 Cu1 O1 Cu4 -86.5(5) . . . . ?
N14 Cu4 O1 C8 -178.7(6) . . . . ?
N13 Cu4 O1 C8 -97.6(6) . . . . ?
O7 Cu4 O1 C8 100.4(6) . . . . ?
N4 Cu4 O1 C8 -0.4(6) . . . . ?
N14 Cu4 O1 Cu1 -0.6(6) . . . . ?
N13 Cu4 O1 Cu1 80.5(5) . . . . ?
O7 Cu4 O1 Cu1 -81.5(5) . . . . ?
N4 Cu4 O1 Cu1 177.6(6) . . . . ?
N6 Cu2 O3 C18 -4.5(7) . . . . ?
N5 Cu2 O3 C18 -16.7(13) . . . . ?
N12 Cu2 O3 C18 179.4(6) . . . . ?
O5 Cu2 O3 C18 104.9(6) . . . . ?
N6 Cu2 O3 Cu1 174.5(6) . . . . ?
N5 Cu2 O3 Cu1 162.3(8) . . . . ?
N12 Cu2 O3 Cu1 -1.6(7) . . . . ?
O5 Cu2 O3 Cu1 -76.2(6) . . . . ?
N2 Cu1 O3 C18 176.4(7) . . . . ?
O1 Cu1 O3 C18 -105.6(6) . . . . ?
N8 Cu1 O3 C18 -5.6(6) . . . . ?
N1 Cu1 O3 C18 95.3(7) . . . . ?
I1 Cu1 O3 C18 -10.0(12) . . . . ?
N2 Cu1 O3 Cu2 -2.6(7) . . . . ?
O1 Cu1 O3 Cu2 75.4(6) . . . . ?
N8 Cu1 O3 Cu2 175.4(7) . . . . ?
N1 Cu1 O3 Cu2 -83.7(6) . . . . ?
I1 Cu1 O3 Cu2 171.1(2) . . . . ?
N10 Cu3 O5 C28 -2.4(6) . . . . ?
N16 Cu3 O5 C28 -174.1(6) . . . . ?
N9 Cu3 O5 C28 -9.1(12) . . . . ?
O7 Cu3 O5 C28 -102.0(6) . . . . ?
I2 Cu3 O5 C28 94.3(6) . . . . ?
N10 Cu3 O5 Cu2 178.6(6) . . . . ?
N16 Cu3 O5 Cu2 6.9(6) . . . . ?
N9 Cu3 O5 Cu2 172.0(7) . . . . ?
O7 Cu3 O5 Cu2 79.0(5) . . . . ?
I2 Cu3 O5 Cu2 -84.7(5) . . . . ?
N6 Cu2 O5 C28 178.8(6) . . . . ?
O3 Cu2 O5 C28 98.1(6) . . . . ?
N5 Cu2 O5 C28 -98.6(6) . . . . ?
N12 Cu2 O5 C28 -1.5(6) . . . . ?
N6 Cu2 O5 Cu3 -2.3(6) . . . . ?
O3 Cu2 O5 Cu3 -82.9(5) . . . . ?
N5 Cu2 O5 Cu3 80.3(5) . . . . ?
N12 Cu2 O5 Cu3 177.5(6) . . . . ?
N14 Cu4 O7 C38 -1.1(6) . . . . ?
N13 Cu4 O7 C38 -4.5(14) . . . . ?
N4 Cu4 O7 C38 -178.3(6) . . . . ?
O1 Cu4 O7 C38 106.3(6) . . . . ?
N14 Cu4 O7 Cu3 175.4(6) . . . . ?
N13 Cu4 O7 Cu3 171.9(8) . . . . ?
N4 Cu4 O7 Cu3 -1.9(6) . . . . ?
O1 Cu4 O7 Cu3 -77.2(6) . . . . ?
N10 Cu3 O7 C38 174.6(7) . . . . ?
O5 Cu3 O7 C38 -107.2(7) . . . . ?
N16 Cu3 O7 C38 -4.7(7) . . . . ?
N9 Cu3 O7 C38 93.7(7) . . . . ?
I2 Cu3 O7 C38 -20.0(11) . . . . ?
N10 Cu3 O7 Cu4 -1.8(6) . . . . ?
O5 Cu3 O7 Cu4 76.4(6) . . . . ?
N16 Cu3 O7 Cu4 178.9(7) . . . . ?
N9 Cu3 O7 Cu4 -82.6(6) . . . . ?
I2 Cu3 O7 Cu4 163.6(2) . . . . ?
N2 Cu1 N1 C1 175.4(10) . . . . ?
O1 Cu1 N1 C1 -175.6(9) . . . . ?
N8 Cu1 N1 C1 -10.6(10) . . . . ?
O3 Cu1 N1 C1 -84.5(10) . . . . ?
I1 Cu1 N1 C1 81.0(10) . . . . ?
N2 Cu1 N1 C5 4.6(7) . . . . ?
O1 Cu1 N1 C5 13.6(13) . . . . ?
N8 Cu1 N1 C5 178.6(7) . . . . ?
O3 Cu1 N1 C5 104.7(7) . . . . ?
I1 Cu1 N1 C5 -89.9(7) . . . . ?
O1 Cu1 N2 C6 -177.9(8) . . . . ?
N8 Cu1 N2 C6 -110(3) . . . . ?
N1 Cu1 N2 C6 -1.1(8) . . . . ?
O3 Cu1 N2 C6 -91.9(8) . . . . ?
I1 Cu1 N2 C6 89.8(8) . . . . ?
O1 Cu1 N2 N3 4.0(7) . . . . ?
N8 Cu1 N2 N3 72(4) . . . . ?
N1 Cu1 N2 N3 -179.3(7) . . . . ?
O3 Cu1 N2 N3 90.0(7) . . . . ?
I1 Cu1 N2 N3 -88.4(7) . . . . ?
C6 N2 N3 C8 177.5(10) . . . . ?
Cu1 N2 N3 C8 -4.4(10) . . . . ?
N14 Cu4 N4 C9 143(6) . . . . ?
N13 Cu4 N4 C9 86.5(8) . . . . ?
O7 Cu4 N4 C9 -95.6(8) . . . . ?
O1 Cu4 N4 C9 -4.3(8) . . . . ?
N14 Cu4 N4 O2 -29(7) . . . . ?
N13 Cu4 N4 O2 -86.3(7) . . . . ?
O7 Cu4 N4 O2 91.6(7) . . . . ?
O1 Cu4 N4 O2 -177.1(8) . . . . ?
N6 Cu2 N5 C11 172.7(11) . . . . ?
O3 Cu2 N5 C11 -175.1(10) . . . . ?
N12 Cu2 N5 C11 -11.1(11) . . . . ?
O5 Cu2 N5 C11 63.6(11) . . . . ?
N6 Cu2 N5 C15 -3.1(7) . . . . ?
O3 Cu2 N5 C15 9.1(14) . . . . ?
N12 Cu2 N5 C15 173.1(7) . . . . ?
O5 Cu2 N5 C15 -112.2(7) . . . . ?
O3 Cu2 N6 C16 -168.4(10) . . . . ?
N5 Cu2 N6 C16 7.5(9) . . . . ?
N12 Cu2 N6 C16 -75(5) . . . . ?
O5 Cu2 N6 C16 100.7(9) . . . . ?
O3 Cu2 N6 N7 3.9(7) . . . . ?
N5 Cu2 N6 N7 179.8(8) . . . . ?
N12 Cu2 N6 N7 97(5) . . . . ?
O5 Cu2 N6 N7 -87.0(8) . . . . ?
C16 N6 N7 C18 169.8(11) . . . . ?
Cu2 N6 N7 C18 -2.3(11) . . . . ?
N2 Cu1 N8 C19 25(4) . . . . ?
O1 Cu1 N8 C19 91.8(9) . . . . ?
N1 Cu1 N8 C19 -82.8(9) . . . . ?
O3 Cu1 N8 C19 6.5(8) . . . . ?
I1 Cu1 N8 C19 -174.7(9) . . . . ?
N2 Cu1 N8 O4 -160(3) . . . . ?
O1 Cu1 N8 O4 -93.1(8) . . . . ?
N1 Cu1 N8 O4 92.3(8) . . . . ?
O3 Cu1 N8 O4 -178.5(8) . . . . ?
I1 Cu1 N8 O4 0.4(8) . . . . ?
N10 Cu3 N9 C25 1.8(7) . . . . ?
O5 Cu3 N9 C25 8.4(14) . . . . ?
N16 Cu3 N9 C25 173.5(7) . . . . ?
O7 Cu3 N9 C25 100.2(7) . . . . ?
I2 Cu3 N9 C25 -94.8(7) . . . . ?
N10 Cu3 N9 C21 179.8(10) . . . . ?
O5 Cu3 N9 C21 -173.7(9) . . . . ?
N16 Cu3 N9 C21 -8.5(10) . . . . ?
O7 Cu3 N9 C21 -81.9(10) . . . . ?
I2 Cu3 N9 C21 83.2(10) . . . . ?
O5 Cu3 N10 C26 -178.9(8) . . . . ?
N16 Cu3 N10 C26 -89(3) . . . . ?
N9 Cu3 N10 C26 -1.3(8) . . . . ?
O7 Cu3 N10 C26 -93.4(8) . . . . ?
I2 Cu3 N10 C26 90.7(8) . . . . ?
O5 Cu3 N10 N11 2.2(6) . . . . ?
N16 Cu3 N10 N11 92(3) . . . . ?
N9 Cu3 N10 N11 179.8(7) . . . . ?
O7 Cu3 N10 N11 87.7(7) . . . . ?
I2 Cu3 N10 N11 -88.2(7) . . . . ?
C26 N10 N11 C28 179.7(9) . . . . ?
Cu3 N10 N11 C28 -1.4(10) . . . . ?
N6 Cu2 N12 C29 174(5) . . . . ?
O3 Cu2 N12 C29 -93.6(8) . . . . ?
N5 Cu2 N12 C29 91.8(8) . . . . ?
O5 Cu2 N12 C29 -2.1(8) . . . . ?
N6 Cu2 N12 O6 1(6) . . . . ?
O3 Cu2 N12 O6 93.5(7) . . . . ?
N5 Cu2 N12 O6 -81.1(7) . . . . ?
O5 Cu2 N12 O6 -174.9(7) . . . . ?
N14 Cu4 N13 C31 173.3(11) . . . . ?
O7 Cu4 N13 C31 176.8(10) . . . . ?
N4 Cu4 N13 C31 -9.4(11) . . . . ?
O1 Cu4 N13 C31 65.7(10) . . . . ?
N14 Cu4 N13 C35 0.3(7) . . . . ?
O7 Cu4 N13 C35 3.8(15) . . . . ?
N4 Cu4 N13 C35 177.6(8) . . . . ?
O1 Cu4 N13 C35 -107.3(7) . . . . ?
N13 Cu4 N14 C36 5.3(8) . . . . ?
O7 Cu4 N14 C36 -173.6(9) . . . . ?
N4 Cu4 N14 C36 -52(7) . . . . ?
O1 Cu4 N14 C36 95.2(8) . . . . ?
N13 Cu4 N14 N15 179.2(7) . . . . ?
O7 Cu4 N14 N15 0.3(7) . . . . ?
N4 Cu4 N14 N15 122(6) . . . . ?
O1 Cu4 N14 N15 -91.0(7) . . . . ?
C36 N14 N15 C38 174.3(10) . . . . ?
Cu4 N14 N15 C38 0.5(10) . . . . ?
N10 Cu3 N16 C39 0(3) . . . . ?
O5 Cu3 N16 C39 88.3(10) . . . . ?
N9 Cu3 N16 C39 -86.3(10) . . . . ?
O7 Cu3 N16 C39 4.6(9) . . . . ?
I2 Cu3 N16 C39 -179.7(10) . . . . ?
N10 Cu3 N16 O8 177(2) . . . . ?
O5 Cu3 N16 O8 -94.8(8) . . . . ?
N9 Cu3 N16 O8 90.5(9) . . . . ?
O7 Cu3 N16 O8 -178.5(9) . . . . ?
I2 Cu3 N16 O8 -2.8(8) . . . . ?
C5 N1 C1 C2 3.4(18) . . . . ?
Cu1 N1 C1 C2 -167.0(11) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 N1 -5.0(18) . . . . ?
C3 C4 C5 C6 176.1(12) . . . . ?
C1 N1 C5 C4 1.8(16) . . . . ?
Cu1 N1 C5 C4 173.9(9) . . . . ?
C1 N1 C5 C6 -179.1(10) . . . . ?
Cu1 N1 C5 C6 -7.0(11) . . . . ?
N3 N2 C6 C5 175.5(9) . . . . ?
Cu1 N2 C6 C5 -2.5(13) . . . . ?
N3 N2 C6 C7 -0.9(16) . . . . ?
Cu1 N2 C6 C7 -179.0(8) . . . . ?
C4 C5 C6 N2 -174.6(11) . . . . ?
N1 C5 C6 N2 6.4(14) . . . . ?
C4 C5 C6 C7 2.0(17) . . . . ?
N1 C5 C6 C7 -176.9(9) . . . . ?
Cu1 O1 C8 N3 0.9(12) . . . . ?
Cu4 O1 C8 N3 179.5(8) . . . . ?
Cu1 O1 C8 C9 -174.3(7) . . . . ?
Cu4 O1 C8 C9 4.4(10) . . . . ?
N2 N3 C8 O1 2.2(13) . . . . ?
N2 N3 C8 C9 177.3(8) . . . . ?
O2 N4 C9 C8 -179.1(8) . . . . ?
Cu4 N4 C9 C8 7.8(12) . . . . ?
O2 N4 C9 C10 1.2(15) . . . . ?
Cu4 N4 C9 C10 -171.9(8) . . . . ?
O1 C8 C9 N4 -7.9(13) . . . . ?
N3 C8 C9 N4 176.6(9) . . . . ?
O1 C8 C9 C10 171.8(9) . . . . ?
N3 C8 C9 C10 -3.7(15) . . . . ?
C15 N5 C11 C12 -5.7(19) . . . . ?
Cu2 N5 C11 C12 178.7(11) . . . . ?
N5 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C11 N5 C15 C14 8.1(16) . . . . ?
Cu2 N5 C15 C14 -175.5(9) . . . . ?
C11 N5 C15 C16 -177.2(10) . . . . ?
Cu2 N5 C15 C16 -0.8(12) . . . . ?
C13 C14 C15 N5 -7.0(19) . . . . ?
C13 C14 C15 C16 178.9(13) . . . . ?
N7 N6 C16 C15 178.4(9) . . . . ?
Cu2 N6 C16 C15 -9.6(14) . . . . ?
N7 N6 C16 C17 0.6(19) . . . . ?
Cu2 N6 C16 C17 172.6(10) . . . . ?
N5 C15 C16 N6 6.5(15) . . . . ?
C14 C15 C16 N6 -179.1(12) . . . . ?
N5 C15 C16 C17 -175.6(11) . . . . ?
C14 C15 C16 C17 -1.2(19) . . . . ?
N6 N7 C18 O3 -2.2(14) . . . . ?
N6 N7 C18 C19 178.9(9) . . . . ?
Cu2 O3 C18 N7 5.2(13) . . . . ?
Cu1 O3 C18 N7 -174.1(9) . . . . ?
Cu2 O3 C18 C19 -175.9(7) . . . . ?
Cu1 O3 C18 C19 4.8(11) . . . . ?
O4 N8 C19 C18 178.6(9) . . . . ?
Cu1 N8 C19 C18 -6.0(14) . . . . ?
O4 N8 C19 C20 1.2(15) . . . . ?
Cu1 N8 C19 C20 176.6(8) . . . . ?
N7 C18 C19 N8 178.8(10) . . . . ?
O3 C18 C19 N8 -0.2(14) . . . . ?
N7 C18 C19 C20 -3.7(15) . . . . ?
O3 C18 C19 C20 177.3(9) . . . . ?
C25 N9 C21 C22 -0.2(17) . . . . ?
Cu3 N9 C21 C22 -178.1(10) . . . . ?
N9 C21 C22 C23 4(2) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C21 N9 C25 C24 -1.8(16) . . . . ?
Cu3 N9 C25 C24 176.5(9) . . . . ?
C21 N9 C25 C26 179.7(9) . . . . ?
Cu3 N9 C25 C26 -2.1(12) . . . . ?
C23 C24 C25 N9 0(2) . . . . ?
C23 C24 C25 C26 178.6(13) . . . . ?
N11 N10 C26 C25 179.3(9) . . . . ?
Cu3 N10 C26 C25 0.5(12) . . . . ?
N11 N10 C26 C27 -2.5(16) . . . . ?
Cu3 N10 C26 C27 178.7(8) . . . . ?
N9 C25 C26 N10 1.1(14) . . . . ?
C24 C25 C26 N10 -177.4(10) . . . . ?
N9 C25 C26 C27 -177.1(10) . . . . ?
C24 C25 C26 C27 4.4(17) . . . . ?
Cu3 O5 C28 N11 2.8(12) . . . . ?
Cu2 O5 C28 N11 -177.9(8) . . . . ?
Cu3 O5 C28 C29 -175.0(7) . . . . ?
Cu2 O5 C28 C29 4.3(10) . . . . ?
N10 N11 C28 O5 -1.1(14) . . . . ?
N10 N11 C28 C29 176.7(8) . . . . ?
O6 N12 C29 C30 -2.2(14) . . . . ?
Cu2 N12 C29 C30 -175.3(7) . . . . ?
O6 N12 C29 C28 178.0(7) . . . . ?
Cu2 N12 C29 C28 4.8(12) . . . . ?
O5 C28 C29 N12 -6.0(13) . . . . ?
N11 C28 C29 N12 175.9(9) . . . . ?
O5 C28 C29 C30 174.1(9) . . . . ?
N11 C28 C29 C30 -4.0(14) . . . . ?
C35 N13 C31 C32 -1.6(18) . . . . ?
Cu4 N13 C31 C32 -174.3(9) . . . . ?
N13 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C31 N13 C35 C34 3.0(17) . . . . ?
Cu4 N13 C35 C34 176.8(10) . . . . ?
C31 N13 C35 C36 -178.6(10) . . . . ?
Cu4 N13 C35 C36 -4.8(12) . . . . ?
C33 C34 C35 N13 -3.0(19) . . . . ?
C33 C34 C35 C36 178.8(12) . . . . ?
N15 N14 C36 C37 4.2(17) . . . . ?
Cu4 N14 C36 C37 177.8(9) . . . . ?
N15 N14 C36 C35 177.5(9) . . . . ?
Cu4 N14 C36 C35 -8.9(12) . . . . ?
N13 C35 C36 N14 8.7(14) . . . . ?
C34 C35 C36 N14 -172.9(11) . . . . ?
N13 C35 C36 C37 -177.6(10) . . . . ?
C34 C35 C36 C37 0.7(18) . . . . ?
Cu4 O7 C38 N15 2.0(13) . . . . ?
Cu3 O7 C38 N15 -175.6(9) . . . . ?
Cu4 O7 C38 C39 -177.9(7) . . . . ?
Cu3 O7 C38 C39 4.5(11) . . . . ?
N14 N15 C38 O7 -1.7(14) . . . . ?
N14 N15 C38 C39 178.2(8) . . . . ?
O8 N16 C39 C40 -1.2(16) . . . . ?
Cu3 N16 C39 C40 175.9(9) . . . . ?
O8 N16 C39 C38 179.2(9) . . . . ?
Cu3 N16 C39 C38 -3.7(14) . . . . ?
O7 C38 C39 N16 -1.3(14) . . . . ?
N15 C38 C39 N16 178.8(10) . . . . ?
O7 C38 C39 C40 179.1(10) . . . . ?
N15 C38 C39 C40 -0.8(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 I1 0.82 2.62 3.345(7) 148.2 .
O8 H8 I2 0.82 2.60 3.329(8) 148.3 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.163
_database_code_depnum_ccdc_archive 'CCDC 982948'
#######################################################################
#
#                 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_re824

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H106 Cu10 I10 N36 O17'
_chemical_formula_weight         3844.49

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.541(3)
_cell_length_b                   13.901(3)
_cell_length_c                   20.769(4)
_cell_angle_alpha                91.178(3)
_cell_angle_beta                 90.148(3)
_cell_angle_gamma                107.497(3)
_cell_volume                     3177.2(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2433
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.84

_exptl_crystal_description       block
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1842
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_T_max  0.7072
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16628
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11324
_reflns_number_gt                6537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1546P)²+60.4568P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11324
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2463
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.73791(16) 0.62789(14) 0.62088(8) 0.0378(5) Uani 1 1 d . . .
Cu2 Cu 0.70411(16) 0.49150(14) 0.79439(9) 0.0395(5) Uani 1 1 d . . .
Cu3 Cu 0.78102(16) 0.76108(15) 0.88586(9) 0.0389(5) Uani 1 1 d . . .
Cu4 Cu 0.77881(16) 0.89791(14) 0.71350(9) 0.0392(5) Uani 1 1 d . . .
Cu5 Cu 0.0795(5) 0.0398(4) 0.9361(3) 0.1594(19) Uani 1 1 d . . .
I1 I 0.77176(11) 1.00193(9) 0.58438(5) 0.0545(4) Uani 1 1 d . . .
I2 I 0.67512(13) 0.39353(11) 0.93076(6) 0.0657(4) Uani 1 1 d . . .
I3 I 0.70522(12) 0.42202(10) 0.54465(6) 0.0638(4) Uani 1 1 d . . .
I4 I 0.2375(3) 0.1107(2) 0.85513(16) 0.1743(12) Uani 1 1 d . . .
I5 I -0.1508(2) -0.01701(16) 0.94552(10) 0.1073(7) Uani 1 1 d . . .
O1 O 0.7887(8) 0.5789(8) 0.7031(5) 0.040(2) Uani 1 1 d . . .
O2 O 0.9371(12) 0.5044(11) 0.8605(6) 0.062(3) Uani 1 1 d . . .
H2 H 0.9921 0.4814 0.8501 0.093 Uiso 1 1 calc R . .
O3 O 0.6737(9) 0.6123(7) 0.8346(5) 0.038(2) Uani 1 1 d . . .
O4 O 0.5723(13) 0.8392(10) 0.9098(6) 0.067(4) Uani 1 1 d . . .
H4 H 0.6225 0.8698 0.9368 0.100 Uiso 1 1 calc R . .
O5 O 0.8429(9) 0.8242(8) 0.8014(5) 0.039(2) Uani 1 1 d . . .
O6 O 1.0112(11) 0.9473(11) 0.6424(6) 0.062(3) Uani 1 1 d . . .
H6 H 0.9756 0.9837 0.6259 0.093 Uiso 1 1 calc R . .
O7 O 0.6940(9) 0.7608(8) 0.6749(5) 0.040(2) Uani 1 1 d . . .
O8 O 0.4811(10) 0.4926(9) 0.6114(6) 0.057(3) Uani 1 1 d . . .
H8 H 0.5176 0.4504 0.6114 0.086 Uiso 1 1 calc R . .
N1 N 0.7486(11) 0.7006(10) 0.5367(6) 0.040(3) Uani 1 1 d . . .
N2 N 0.9112(11) 0.6760(9) 0.6141(6) 0.039(3) Uani 1 1 d . . .
N3 N 0.9823(11) 0.6527(10) 0.6609(6) 0.042(3) Uani 1 1 d . . .
N4 N 0.8838(12) 0.5281(10) 0.8061(6) 0.041(3) Uani 1 1 d . . .
N5 N 0.6711(13) 0.3618(10) 0.7426(6) 0.043(3) Uani 1 1 d . . .
N6 N 0.5322(11) 0.4591(9) 0.7826(6) 0.037(3) Uani 1 1 d . . .
N7 N 0.4764(12) 0.5275(10) 0.8075(6) 0.044(3) Uani 1 1 d . . .
N8 N 0.6077(13) 0.7600(10) 0.8837(6) 0.047(3) Uani 1 1 d . . .
N9 N 0.7816(12) 0.7002(10) 0.9743(6) 0.045(3) Uani 1 1 d . . .
N10 N 0.9484(11) 0.7619(10) 0.8903(6) 0.040(3) Uani 1 1 d . . .
N11 N 1.0226(11) 0.8019(10) 0.8391(6) 0.046(3) Uani 1 1 d . . .
N12 N 0.9516(12) 0.9063(9) 0.6976(6) 0.040(3) Uani 1 1 d . . .
N13 N 0.8041(13) 1.0296(11) 0.7630(6) 0.047(3) Uani 1 1 d . . .
N14 N 0.6150(12) 0.8854(10) 0.7356(7) 0.046(3) Uani 1 1 d . . .
N15 N 0.5248(11) 0.7978(10) 0.7143(6) 0.046(3) Uani 1 1 d . . .
H15A H 0.4829 0.7655 0.7480 0.055 Uiso 1 1 calc R . .
H15B H 0.4726 0.8140 0.6874 0.055 Uiso 1 1 calc R . .
N16 N 0.5565(11) 0.5831(9) 0.6335(6) 0.039(3) Uani 1 1 d . . .
N17 N 0.371(2) 0.9919(19) 0.6132(11) 0.101(7) Uani 1 1 d . . .
N18 N 0.059(3) 0.359(3) 0.6968(17) 0.149(13) Uani 1 1 d . . .
C1 C 0.6613(17) 0.7138(14) 0.5011(8) 0.054(4) Uani 1 1 d . . .
H1 H 0.5818 0.6828 0.5138 0.064 Uiso 1 1 calc R . .
C2 C 0.679(2) 0.7703(16) 0.4462(9) 0.068(6) Uani 1 1 d . . .
H2A H 0.6143 0.7746 0.4205 0.082 Uiso 1 1 calc R . .
C3 C 0.800(2) 0.8210(17) 0.4321(11) 0.079(6) Uani 1 1 d . . .
H3 H 0.8176 0.8654 0.3981 0.094 Uiso 1 1 calc R . .
C4 C 0.8939(19) 0.8063(15) 0.4673(9) 0.065(5) Uani 1 1 d . . .
H4A H 0.9738 0.8361 0.4549 0.078 Uiso 1 1 calc R . .
C5 C 0.8702(15) 0.7481(12) 0.5205(7) 0.044(4) Uani 1 1 d . . .
C6 C 0.9580(14) 0.7278(11) 0.5639(8) 0.043(4) Uani 1 1 d . . .
C7 C 1.0937(16) 0.7661(16) 0.5537(10) 0.068(5) Uani 1 1 d . . .
H7A H 1.1235 0.8358 0.5671 0.101 Uiso 1 1 calc R . .
H7B H 1.1108 0.7596 0.5089 0.101 Uiso 1 1 calc R . .
H7C H 1.1330 0.7273 0.5786 0.101 Uiso 1 1 calc R . .
C8 C 0.9058(13) 0.6033(12) 0.7053(7) 0.039(3) Uani 1 1 d . . .
C9 C 0.9622(14) 0.5759(12) 0.7645(8) 0.042(4) Uani 1 1 d . . .
C10 C 1.0961(15) 0.6018(16) 0.7731(10) 0.063(5) Uani 1 1 d . . .
H10A H 1.1232 0.6559 0.8043 0.095 Uiso 1 1 calc R . .
H10B H 1.1352 0.6224 0.7328 0.095 Uiso 1 1 calc R . .
H10C H 1.1165 0.5438 0.7878 0.095 Uiso 1 1 calc R . .
C11 C 0.7511(18) 0.3193(13) 0.7183(9) 0.057(5) Uani 1 1 d . . .
H11 H 0.8334 0.3505 0.7260 0.068 Uiso 1 1 calc R . .
C12 C 0.7166(19) 0.2307(13) 0.6820(9) 0.060(5) Uani 1 1 d . . .
H12 H 0.7744 0.2038 0.6642 0.071 Uiso 1 1 calc R . .
C13 C 0.594(2) 0.1832(14) 0.6727(10) 0.066(5) Uani 1 1 d . . .
H13 H 0.5678 0.1210 0.6512 0.079 Uiso 1 1 calc R . .
C14 C 0.514(2) 0.2259(13) 0.6943(9) 0.061(5) Uani 1 1 d . . .
H14 H 0.4314 0.1957 0.6859 0.073 Uiso 1 1 calc R . .
C15 C 0.5522(16) 0.3173(13) 0.7300(7) 0.050(4) Uani 1 1 d . . .
C16 C 0.4721(16) 0.3790(13) 0.7548(7) 0.047(4) Uani 1 1 d . . .
C17 C 0.3398(16) 0.3443(15) 0.7417(10) 0.063(5) Uani 1 1 d . . .
H17A H 0.3034 0.3925 0.7594 0.094 Uiso 1 1 calc R . .
H17B H 0.3046 0.2802 0.7612 0.094 Uiso 1 1 calc R . .
H17C H 0.3255 0.3375 0.6960 0.094 Uiso 1 1 calc R . .
C18 C 0.5619(14) 0.6045(12) 0.8338(8) 0.042(4) Uani 1 1 d . . .
C19 C 0.5172(14) 0.6843(12) 0.8617(7) 0.039(3) Uani 1 1 d . . .
C20 C 0.3908(14) 0.6826(14) 0.8631(9) 0.057(5) Uani 1 1 d . . .
H20A H 0.3759 0.7152 0.9021 0.085 Uiso 1 1 calc R . .
H20B H 0.3394 0.6140 0.8615 0.085 Uiso 1 1 calc R . .
H20C H 0.3736 0.7176 0.8266 0.085 Uiso 1 1 calc R . .
C21 C 0.6920(17) 0.6655(15) 1.0151(9) 0.061(5) Uani 1 1 d . . .
H21 H 0.6161 0.6721 1.0054 0.074 Uiso 1 1 calc R . .
C22 C 0.707(2) 0.6201(15) 1.0712(9) 0.070(6) Uani 1 1 d . . .
H22 H 0.6413 0.5960 1.0988 0.084 Uiso 1 1 calc R . .
C23 C 0.815(2) 0.6111(16) 1.0858(11) 0.078(6) Uani 1 1 d . . .
H23 H 0.8259 0.5809 1.1240 0.094 Uiso 1 1 calc R . .
C24 C 0.909(2) 0.6453(15) 1.0458(10) 0.071(6) Uani 1 1 d . . .
H24 H 0.9846 0.6384 1.0560 0.085 Uiso 1 1 calc R . .
C25 C 0.8927(16) 0.6910(13) 0.9890(8) 0.049(4) Uani 1 1 d . . .
C26 C 0.9883(15) 0.7314(14) 0.9416(7) 0.049(4) Uani 1 1 d . . .
C27 C 1.1147(18) 0.7402(18) 0.9539(10) 0.076(6) Uani 1 1 d . . .
H27A H 1.1199 0.6833 0.9778 0.114 Uiso 1 1 calc R . .
H27B H 1.1519 0.8012 0.9783 0.114 Uiso 1 1 calc R . .
H27C H 1.1561 0.7420 0.9137 0.114 Uiso 1 1 calc R . .
C28 C 0.9552(13) 0.8306(11) 0.7964(8) 0.040(3) Uani 1 1 d . . .
C29 C 1.0178(15) 0.8759(12) 0.7376(8) 0.044(4) Uani 1 1 d . . .
C30 C 1.1483(15) 0.8840(14) 0.7285(9) 0.057(5) Uani 1 1 d . . .
H30A H 1.1800 0.9279 0.6934 0.085 Uiso 1 1 calc R . .
H30B H 1.1560 0.8184 0.7190 0.085 Uiso 1 1 calc R . .
H30C H 1.1930 0.9110 0.7671 0.085 Uiso 1 1 calc R . .
C31 C 0.9022(16) 1.0993(12) 0.7776(9) 0.054(4) Uani 1 1 d . . .
H31 H 0.9750 1.0923 0.7624 0.065 Uiso 1 1 calc R . .
C32 C 0.907(2) 1.1832(15) 0.8137(10) 0.070(5) Uani 1 1 d . . .
H32 H 0.9800 1.2341 0.8194 0.084 Uiso 1 1 calc R . .
C33 C 0.805(2) 1.1921(15) 0.8412(11) 0.077(7) Uani 1 1 d . . .
H33 H 0.8077 1.2456 0.8694 0.093 Uiso 1 1 calc R . .
C34 C 0.695(2) 1.1184(15) 0.8259(10) 0.067(5) Uani 1 1 d . . .
H34 H 0.6219 1.1253 0.8408 0.081 Uiso 1 1 calc R . .
C35 C 0.6961(18) 1.0347(14) 0.7881(8) 0.054(4) Uani 1 1 d . . .
C36 C 0.5874(16) 0.9553(14) 0.7676(8) 0.049(4) Uani 1 1 d . . .
C37 C 0.4577(18) 0.9501(17) 0.7821(10) 0.072(6) Uani 1 1 d . . .
H37A H 0.4154 0.9526 0.7426 0.108 Uiso 1 1 calc R . .
H37B H 0.4566 1.0061 0.8096 0.108 Uiso 1 1 calc R . .
H37C H 0.4185 0.8882 0.8033 0.108 Uiso 1 1 calc R . .
C38 C 0.5804(13) 0.7390(12) 0.6838(7) 0.040(3) Uani 1 1 d . . .
C39 C 0.5011(14) 0.6419(12) 0.6585(7) 0.041(4) Uani 1 1 d . . .
C40 C 0.3656(14) 0.6124(15) 0.6637(10) 0.062(5) Uani 1 1 d . . .
H40A H 0.3302 0.5493 0.6412 0.093 Uiso 1 1 calc R . .
H40B H 0.3365 0.6635 0.6451 0.093 Uiso 1 1 calc R . .
H40C H 0.3432 0.6055 0.7083 0.093 Uiso 1 1 calc R . .
C41 C 0.396(2) 0.933(2) 0.5802(12) 0.081(7) Uani 1 1 d . . .
C42 C 0.425(2) 0.8609(18) 0.5361(12) 0.087(7) Uani 1 1 d . . .
H42A H 0.4011 0.7953 0.5547 0.130 Uiso 1 1 calc R . .
H42B H 0.5113 0.8814 0.5287 0.130 Uiso 1 1 calc R . .
H42C H 0.3830 0.8585 0.4960 0.130 Uiso 1 1 calc R . .
C43 C 0.062(3) 0.394(3) 0.6495(19) 0.111(11) Uani 1 1 d . . .
C44 C 0.058(3) 0.444(3) 0.5879(15) 0.131(12) Uani 1 1 d . . .
H44A H 0.0870 0.5162 0.5946 0.197 Uiso 1 1 calc R . .
H44B H -0.0245 0.4257 0.5720 0.197 Uiso 1 1 calc R . .
H44C H 0.1079 0.4240 0.5570 0.197 Uiso 1 1 calc R . .
O9 O 0.5000 1.0000 0.0000 0.39(5) Uani 1 2 d S . .


_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 N2 1.915(12) . ?
Cu1 O1 2.003(10) . ?
Cu1 N16 2.017(12) . ?
Cu1 N1 2.023(12) . ?
Cu1 O7 2.327(10) . ?
Cu2 N6 1.912(12) . ?
Cu2 O3 1.985(10) . ?
Cu2 N4 1.994(13) . ?
Cu2 N5 2.015(13) . ?
Cu2 O1 2.326(10) . ?
Cu3 N10 1.930(12) . ?
Cu3 N8 1.997(14) . ?
Cu3 O5 2.012(10) . ?
Cu3 N9 2.039(12) . ?
Cu3 O3 2.304(10) . ?
Cu4 N14 1.905(13) . ?
Cu4 N12 1.991(13) . ?
Cu4 O7 2.011(10) . ?
Cu4 N13 2.023(14) . ?
Cu4 O5 2.336(10) . ?
Cu4 I1 3.085(2) . ?
Cu5 I4 2.475(7) . ?
Cu5 I5 2.545(6) . ?
Cu5 I5 2.646(6) 2_557 ?
I5 Cu5 2.646(6) 2_557 ?
O1 C8 1.291(17) . ?
O2 N4 1.378(16) . ?
O2 H2 0.8200 . ?
O3 C18 1.261(18) . ?
O4 N8 1.384(17) . ?
O4 H4 0.8200 . ?
O5 C28 1.277(17) . ?
O6 N12 1.383(16) . ?
O6 H6 0.8200 . ?
O7 C38 1.269(17) . ?
O8 N16 1.366(16) . ?
O8 H8 0.8200 . ?
N1 C1 1.31(2) . ?
N1 C5 1.40(2) . ?
N2 C6 1.302(19) . ?
N2 N3 1.375(17) . ?
N3 C8 1.330(19) . ?
N4 C9 1.29(2) . ?
N5 C11 1.33(2) . ?
N5 C15 1.35(2) . ?
N6 C16 1.25(2) . ?
N6 N7 1.391(17) . ?
N7 C18 1.33(2) . ?
N8 C19 1.31(2) . ?
N9 C21 1.32(2) . ?
N9 C25 1.36(2) . ?
N10 C26 1.288(19) . ?
N10 N11 1.384(17) . ?
N11 C28 1.32(2) . ?
N12 C29 1.29(2) . ?
N13 C31 1.28(2) . ?
N13 C35 1.37(2) . ?
N14 C36 1.28(2) . ?
N14 N15 1.405(19) . ?
N15 C38 1.33(2) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C39 1.28(2) . ?
N17 C41 1.16(3) . ?
N18 C43 1.10(4) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.40(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.45(2) . ?
C6 C7 1.51(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.50(2) . ?
C9 C10 1.49(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.38(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.32(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.52(3) . ?
C16 C17 1.48(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.47(2) . ?
C19 C20 1.45(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.33(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.34(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.47(2) . ?
C26 C27 1.45(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.47(2) . ?
C29 C30 1.49(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.36(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.34(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.40(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.46(3) . ?
C36 C37 1.51(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.47(2) . ?
C39 C40 1.50(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.46(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.48(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N2 Cu1 O1 79.0(4) . . ?
N2 Cu1 N16 176.1(5) . . ?
O1 Cu1 N16 99.1(4) . . ?
N2 Cu1 N1 81.5(5) . . ?
O1 Cu1 N1 160.3(5) . . ?
N16 Cu1 N1 100.2(5) . . ?
N2 Cu1 O7 102.4(5) . . ?
O1 Cu1 O7 91.5(4) . . ?
N16 Cu1 O7 74.1(4) . . ?
N1 Cu1 O7 90.4(4) . . ?
N6 Cu2 O3 79.2(5) . . ?
N6 Cu2 N4 178.8(5) . . ?
O3 Cu2 N4 100.0(5) . . ?
N6 Cu2 N5 79.9(5) . . ?
O3 Cu2 N5 158.6(5) . . ?
N4 Cu2 N5 100.9(5) . . ?
N6 Cu2 O1 105.4(4) . . ?
O3 Cu2 O1 92.6(4) . . ?
N4 Cu2 O1 73.8(4) . . ?
N5 Cu2 O1 88.8(4) . . ?
N10 Cu3 N8 178.5(5) . . ?
N10 Cu3 O5 79.3(5) . . ?
N8 Cu3 O5 102.1(5) . . ?
N10 Cu3 N9 80.4(5) . . ?
N8 Cu3 N9 98.2(5) . . ?
O5 Cu3 N9 159.7(5) . . ?
N10 Cu3 O3 107.0(5) . . ?
N8 Cu3 O3 73.6(5) . . ?
O5 Cu3 O3 91.5(4) . . ?
N9 Cu3 O3 95.6(5) . . ?
N14 Cu4 N12 175.1(5) . . ?
N14 Cu4 O7 79.6(5) . . ?
N12 Cu4 O7 100.7(5) . . ?
N14 Cu4 N13 80.3(6) . . ?
N12 Cu4 N13 99.2(5) . . ?
O7 Cu4 N13 159.8(5) . . ?
N14 Cu4 O5 101.7(5) . . ?
N12 Cu4 O5 73.5(4) . . ?
O7 Cu4 O5 90.6(4) . . ?
N13 Cu4 O5 91.8(5) . . ?
N14 Cu4 I1 95.4(4) . . ?
N12 Cu4 I1 89.5(4) . . ?
O7 Cu4 I1 92.2(3) . . ?
N13 Cu4 I1 91.3(4) . . ?
O5 Cu4 I1 163.0(2) . . ?
I4 Cu5 I5 139.3(3) . . ?
I4 Cu5 I5 118.1(2) . 2_557 ?
I5 Cu5 I5 102.5(2) . 2_557 ?
Cu5 I5 Cu5 77.5(2) . 2_557 ?
C8 O1 Cu1 108.9(9) . . ?
C8 O1 Cu2 110.9(9) . . ?
Cu1 O1 Cu2 140.2(5) . . ?
N4 O2 H2 109.5 . . ?
C18 O3 Cu2 111.1(10) . . ?
C18 O3 Cu3 109.9(10) . . ?
Cu2 O3 Cu3 138.9(5) . . ?
N8 O4 H4 109.5 . . ?
C28 O5 Cu3 109.0(9) . . ?
C28 O5 Cu4 110.5(9) . . ?
Cu3 O5 Cu4 140.4(5) . . ?
N12 O6 H6 109.5 . . ?
C38 O7 Cu4 110.0(9) . . ?
C38 O7 Cu1 109.8(9) . . ?
Cu4 O7 Cu1 140.2(5) . . ?
N16 O8 H8 109.5 . . ?
C1 N1 C5 119.7(14) . . ?
C1 N1 Cu1 129.2(11) . . ?
C5 N1 Cu1 110.9(10) . . ?
C6 N2 N3 121.9(13) . . ?
C6 N2 Cu1 118.5(11) . . ?
N3 N2 Cu1 119.6(9) . . ?
C8 N3 N2 105.8(12) . . ?
C9 N4 O2 113.0(13) . . ?
C9 N4 Cu2 124.5(10) . . ?
O2 N4 Cu2 122.6(10) . . ?
C11 N5 C15 118.4(15) . . ?
C11 N5 Cu2 128.2(13) . . ?
C15 N5 Cu2 113.4(11) . . ?
C16 N6 N7 121.4(14) . . ?
C16 N6 Cu2 121.4(12) . . ?
N7 N6 Cu2 117.2(9) . . ?
C18 N7 N6 107.9(12) . . ?
C19 N8 O4 114.0(13) . . ?
C19 N8 Cu3 124.4(11) . . ?
O4 N8 Cu3 121.4(11) . . ?
C21 N9 C25 118.5(14) . . ?
C21 N9 Cu3 130.1(12) . . ?
C25 N9 Cu3 111.3(11) . . ?
C26 N10 N11 122.7(13) . . ?
C26 N10 Cu3 119.5(11) . . ?
N11 N10 Cu3 117.6(9) . . ?
C28 N11 N10 107.3(12) . . ?
C29 N12 O6 114.2(13) . . ?
C29 N12 Cu4 123.6(11) . . ?
O6 N12 Cu4 122.1(9) . . ?
C31 N13 C35 119.1(15) . . ?
C31 N13 Cu4 130.3(12) . . ?
C35 N13 Cu4 110.3(12) . . ?
C36 N14 N15 121.1(14) . . ?
C36 N14 Cu4 121.3(12) . . ?
N15 N14 Cu4 117.6(10) . . ?
C38 N15 N14 107.5(12) . . ?
C38 N15 H15A 110.2 . . ?
N14 N15 H15A 110.2 . . ?
C38 N15 H15B 110.2 . . ?
N14 N15 H15B 110.2 . . ?
H15A N15 H15B 108.5 . . ?
C39 N16 O8 114.1(13) . . ?
C39 N16 Cu1 121.9(10) . . ?
O8 N16 Cu1 123.7(10) . . ?
N1 C1 C2 124.7(18) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 115(2) . . ?
C1 C2 H2A 122.5 . . ?
C3 C2 H2A 122.5 . . ?
C4 C3 C2 121.4(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.1(19) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 N1 118.7(16) . . ?
C4 C5 C6 127.1(16) . . ?
N1 C5 C6 114.2(13) . . ?
N2 C6 C5 114.6(13) . . ?
N2 C6 C7 122.1(16) . . ?
C5 C6 C7 123.2(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 126.6(14) . . ?
O1 C8 C9 117.1(13) . . ?
N3 C8 C9 116.3(13) . . ?
N4 C9 C10 124.3(15) . . ?
N4 C9 C8 113.7(13) . . ?
C10 C9 C8 122.0(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 122.6(19) . . ?
N5 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 118.1(18) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.0(18) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.1(19) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N5 C15 C14 120.5(17) . . ?
N5 C15 C16 112.9(15) . . ?
C14 C15 C16 126.4(17) . . ?
N6 C16 C17 127.5(17) . . ?
N6 C16 C15 112.3(15) . . ?
C17 C16 C15 120.1(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N7 124.5(15) . . ?
O3 C18 C19 121.0(14) . . ?
N7 C18 C19 114.5(14) . . ?
N8 C19 C20 123.9(14) . . ?
N8 C19 C18 110.8(14) . . ?
C20 C19 C18 125.2(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 122.5(19) . . ?
N9 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N9 C25 C24 119.7(18) . . ?
N9 C25 C26 115.6(13) . . ?
C24 C25 C26 124.6(17) . . ?
N10 C26 C27 124.5(16) . . ?
N10 C26 C25 112.9(14) . . ?
C27 C26 C25 122.5(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 N11 126.8(14) . . ?
O5 C28 C29 117.2(14) . . ?
N11 C28 C29 116.0(13) . . ?
N12 C29 C28 115.0(14) . . ?
N12 C29 C30 125.2(15) . . ?
C28 C29 C30 119.8(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C31 C32 124.3(18) . . ?
N13 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 117.9(19) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N13 C35 C34 119.3(19) . . ?
N13 C35 C36 116.4(15) . . ?
C34 C35 C36 124.0(18) . . ?
N14 C36 C35 111.0(15) . . ?
N14 C36 C37 122.2(17) . . ?
C35 C36 C37 126.7(16) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 N15 125.3(15) . . ?
O7 C38 C39 118.7(13) . . ?
N15 C38 C39 116.0(13) . . ?
N16 C39 C38 115.2(13) . . ?
N16 C39 C40 122.5(15) . . ?
C38 C39 C40 122.2(15) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N17 C41 C42 178(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N18 C43 C44 176(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
I4 Cu5 I5 Cu5 -176.6(5) . . . 2_557 ?
I5 Cu5 I5 Cu5 0.0 2_557 . . 2_557 ?
N2 Cu1 O1 C8 -1.8(10) . . . . ?
N16 Cu1 O1 C8 -178.3(10) . . . . ?
N1 Cu1 O1 C8 -9(2) . . . . ?
O7 Cu1 O1 C8 -104.2(10) . . . . ?
N2 Cu1 O1 Cu2 179.0(9) . . . . ?
N16 Cu1 O1 Cu2 2.5(9) . . . . ?
N1 Cu1 O1 Cu2 171.8(11) . . . . ?
O7 Cu1 O1 Cu2 76.6(8) . . . . ?
N6 Cu2 O1 C8 -178.8(10) . . . . ?
O3 Cu2 O1 C8 101.6(10) . . . . ?
N4 Cu2 O1 C8 2.0(10) . . . . ?
N5 Cu2 O1 C8 -99.7(10) . . . . ?
N6 Cu2 O1 Cu1 0.3(10) . . . . ?
O3 Cu2 O1 Cu1 -79.2(9) . . . . ?
N4 Cu2 O1 Cu1 -178.8(9) . . . . ?
N5 Cu2 O1 Cu1 79.5(9) . . . . ?
N6 Cu2 O3 C18 2.3(10) . . . . ?
N4 Cu2 O3 C18 -178.6(10) . . . . ?
N5 Cu2 O3 C18 14.3(18) . . . . ?
O1 Cu2 O3 C18 107.5(10) . . . . ?
N6 Cu2 O3 Cu3 179.3(8) . . . . ?
N4 Cu2 O3 Cu3 -1.5(8) . . . . ?
N5 Cu2 O3 Cu3 -168.7(10) . . . . ?
O1 Cu2 O3 Cu3 -75.4(7) . . . . ?
N10 Cu3 O3 C18 175.9(10) . . . . ?
N8 Cu3 O3 C18 -2.7(10) . . . . ?
O5 Cu3 O3 C18 -104.9(10) . . . . ?
N9 Cu3 O3 C18 94.2(10) . . . . ?
N10 Cu3 O3 Cu2 -1.2(9) . . . . ?
N8 Cu3 O3 Cu2 -179.8(9) . . . . ?
O5 Cu3 O3 Cu2 78.0(8) . . . . ?
N9 Cu3 O3 Cu2 -82.9(8) . . . . ?
N10 Cu3 O5 C28 0.0(10) . . . . ?
N8 Cu3 O5 C28 179.5(10) . . . . ?
N9 Cu3 O5 C28 3.6(19) . . . . ?
O3 Cu3 O5 C28 -107.0(10) . . . . ?
N10 Cu3 O5 Cu4 -174.9(9) . . . . ?
N8 Cu3 O5 Cu4 4.5(9) . . . . ?
N9 Cu3 O5 Cu4 -171.4(11) . . . . ?
O3 Cu3 O5 Cu4 78.1(8) . . . . ?
N14 Cu4 O5 C28 -176.7(10) . . . . ?
N12 Cu4 O5 C28 2.9(10) . . . . ?
O7 Cu4 O5 C28 103.8(10) . . . . ?
N13 Cu4 O5 C28 -96.2(10) . . . . ?
I1 Cu4 O5 C28 4.2(16) . . . . ?
N14 Cu4 O5 Cu3 -1.8(9) . . . . ?
N12 Cu4 O5 Cu3 177.8(9) . . . . ?
O7 Cu4 O5 Cu3 -81.3(8) . . . . ?
N13 Cu4 O5 Cu3 78.7(9) . . . . ?
I1 Cu4 O5 Cu3 179.1(2) . . . . ?
N14 Cu4 O7 C38 1.2(10) . . . . ?
N12 Cu4 O7 C38 176.3(10) . . . . ?
N13 Cu4 O7 C38 6(2) . . . . ?
O5 Cu4 O7 C38 102.9(10) . . . . ?
I1 Cu4 O7 C38 -93.8(9) . . . . ?
N14 Cu4 O7 Cu1 -177.1(9) . . . . ?
N12 Cu4 O7 Cu1 -2.1(9) . . . . ?
N13 Cu4 O7 Cu1 -172.3(11) . . . . ?
O5 Cu4 O7 Cu1 -75.4(8) . . . . ?
I1 Cu4 O7 Cu1 87.8(8) . . . . ?
N2 Cu1 O7 C38 -179.2(10) . . . . ?
O1 Cu1 O7 C38 -100.1(10) . . . . ?
N16 Cu1 O7 C38 -1.0(10) . . . . ?
N1 Cu1 O7 C38 99.5(10) . . . . ?
N2 Cu1 O7 Cu4 -0.8(9) . . . . ?
O1 Cu1 O7 Cu4 78.2(8) . . . . ?
N16 Cu1 O7 Cu4 177.3(9) . . . . ?
N1 Cu1 O7 Cu4 -82.2(9) . . . . ?
N2 Cu1 N1 C1 -176.6(15) . . . . ?
O1 Cu1 N1 C1 -169.4(14) . . . . ?
N16 Cu1 N1 C1 -0.2(15) . . . . ?
O7 Cu1 N1 C1 -74.1(15) . . . . ?
N2 Cu1 N1 C5 -2.2(10) . . . . ?
O1 Cu1 N1 C5 5(2) . . . . ?
N16 Cu1 N1 C5 174.3(10) . . . . ?
O7 Cu1 N1 C5 100.3(10) . . . . ?
O1 Cu1 N2 C6 -178.5(12) . . . . ?
N16 Cu1 N2 C6 -117(8) . . . . ?
N1 Cu1 N2 C6 -0.9(12) . . . . ?
O7 Cu1 N2 C6 -89.4(12) . . . . ?
O1 Cu1 N2 N3 3.5(10) . . . . ?
N16 Cu1 N2 N3 65(8) . . . . ?
N1 Cu1 N2 N3 -178.9(11) . . . . ?
O7 Cu1 N2 N3 92.6(11) . . . . ?
C6 N2 N3 C8 177.9(14) . . . . ?
Cu1 N2 N3 C8 -4.2(16) . . . . ?
N6 Cu2 N4 C9 -47(26) . . . . ?
O3 Cu2 N4 C9 -91.2(13) . . . . ?
N5 Cu2 N4 C9 84.1(13) . . . . ?
O1 Cu2 N4 C9 -1.4(12) . . . . ?
N6 Cu2 N4 O2 133(26) . . . . ?
O3 Cu2 N4 O2 88.8(11) . . . . ?
N5 Cu2 N4 O2 -96.0(11) . . . . ?
O1 Cu2 N4 O2 178.6(12) . . . . ?
N6 Cu2 N5 C11 173.4(15) . . . . ?
O3 Cu2 N5 C11 161.4(13) . . . . ?
N4 Cu2 N5 C11 -5.7(15) . . . . ?
O1 Cu2 N5 C11 67.5(14) . . . . ?
N6 Cu2 N5 C15 -3.7(10) . . . . ?
O3 Cu2 N5 C15 -16(2) . . . . ?
N4 Cu2 N5 C15 177.2(10) . . . . ?
O1 Cu2 N5 C15 -109.6(10) . . . . ?
O3 Cu2 N6 C16 179.3(13) . . . . ?
N4 Cu2 N6 C16 135(26) . . . . ?
N5 Cu2 N6 C16 3.7(12) . . . . ?
O1 Cu2 N6 C16 89.6(12) . . . . ?
O3 Cu2 N6 N7 -2.0(9) . . . . ?
N4 Cu2 N6 N7 -47(26) . . . . ?
N5 Cu2 N6 N7 -177.6(10) . . . . ?
O1 Cu2 N6 N7 -91.8(10) . . . . ?
C16 N6 N7 C18 -180.0(14) . . . . ?
Cu2 N6 N7 C18 1.4(15) . . . . ?
N10 Cu3 N8 C19 -109(22) . . . . ?
O5 Cu3 N8 C19 92.3(13) . . . . ?
N9 Cu3 N8 C19 -89.1(13) . . . . ?
O3 Cu3 N8 C19 4.4(12) . . . . ?
N10 Cu3 N8 O4 67(22) . . . . ?
O5 Cu3 N8 O4 -91.7(12) . . . . ?
N9 Cu3 N8 O4 86.8(12) . . . . ?
O3 Cu3 N8 O4 -179.7(12) . . . . ?
N10 Cu3 N9 C21 -176.9(17) . . . . ?
N8 Cu3 N9 C21 3.6(17) . . . . ?
O5 Cu3 N9 C21 179.6(15) . . . . ?
O3 Cu3 N9 C21 -70.6(16) . . . . ?
N10 Cu3 N9 C25 -0.8(11) . . . . ?
N8 Cu3 N9 C25 179.7(11) . . . . ?
O5 Cu3 N9 C25 -4(2) . . . . ?
O3 Cu3 N9 C25 105.5(11) . . . . ?
N8 Cu3 N10 C26 17(23) . . . . ?
O5 Cu3 N10 C26 176.3(14) . . . . ?
N9 Cu3 N10 C26 -2.5(13) . . . . ?
O3 Cu3 N10 C26 -95.5(13) . . . . ?
N8 Cu3 N10 N11 -158(21) . . . . ?
O5 Cu3 N10 N11 0.5(10) . . . . ?
N9 Cu3 N10 N11 -178.3(12) . . . . ?
O3 Cu3 N10 N11 88.8(11) . . . . ?
C26 N10 N11 C28 -176.5(15) . . . . ?
Cu3 N10 N11 C28 -0.8(16) . . . . ?
N14 Cu4 N12 C29 3(7) . . . . ?
O7 Cu4 N12 C29 -90.0(13) . . . . ?
N13 Cu4 N12 C29 86.6(13) . . . . ?
O5 Cu4 N12 C29 -2.5(12) . . . . ?
I1 Cu4 N12 C29 177.9(13) . . . . ?
N14 Cu4 N12 O6 -176(6) . . . . ?
O7 Cu4 N12 O6 91.0(12) . . . . ?
N13 Cu4 N12 O6 -92.4(12) . . . . ?
O5 Cu4 N12 O6 178.5(12) . . . . ?
I1 Cu4 N12 O6 -1.1(11) . . . . ?
N14 Cu4 N13 C31 177.5(17) . . . . ?
N12 Cu4 N13 C31 2.4(17) . . . . ?
O7 Cu4 N13 C31 172.7(14) . . . . ?
O5 Cu4 N13 C31 76.0(16) . . . . ?
I1 Cu4 N13 C31 -87.3(16) . . . . ?
N14 Cu4 N13 C35 4.0(11) . . . . ?
N12 Cu4 N13 C35 -171.1(10) . . . . ?
O7 Cu4 N13 C35 -1(2) . . . . ?
O5 Cu4 N13 C35 -97.5(11) . . . . ?
I1 Cu4 N13 C35 99.2(10) . . . . ?
N12 Cu4 N14 C36 86(7) . . . . ?
O7 Cu4 N14 C36 179.4(14) . . . . ?
N13 Cu4 N14 C36 1.0(13) . . . . ?
O5 Cu4 N14 C36 90.9(13) . . . . ?
I1 Cu4 N14 C36 -89.4(13) . . . . ?
N12 Cu4 N14 N15 -96(7) . . . . ?
O7 Cu4 N14 N15 -2.1(10) . . . . ?
N13 Cu4 N14 N15 179.5(12) . . . . ?
O5 Cu4 N14 N15 -90.6(11) . . . . ?
I1 Cu4 N14 N15 89.1(11) . . . . ?
C36 N14 N15 C38 -179.0(15) . . . . ?
Cu4 N14 N15 C38 2.6(16) . . . . ?
N2 Cu1 N16 C39 33(8) . . . . ?
O1 Cu1 N16 C39 93.3(12) . . . . ?
N1 Cu1 N16 C39 -83.0(12) . . . . ?
O7 Cu1 N16 C39 4.4(11) . . . . ?
N2 Cu1 N16 O8 -154(7) . . . . ?
O1 Cu1 N16 O8 -92.8(12) . . . . ?
N1 Cu1 N16 O8 90.9(12) . . . . ?
O7 Cu1 N16 O8 178.3(12) . . . . ?
C5 N1 C1 C2 2(3) . . . . ?
Cu1 N1 C1 C2 175.7(15) . . . . ?
N1 C1 C2 C3 -4(3) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C3 C4 C5 C6 -177.8(18) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
Cu1 N1 C5 C4 -175.6(13) . . . . ?
C1 N1 C5 C6 179.7(15) . . . . ?
Cu1 N1 C5 C6 4.6(16) . . . . ?
N3 N2 C6 C5 -178.2(13) . . . . ?
Cu1 N2 C6 C5 3.8(18) . . . . ?
N3 N2 C6 C7 0(2) . . . . ?
Cu1 N2 C6 C7 -178.2(13) . . . . ?
C4 C5 C6 N2 174.7(17) . . . . ?
N1 C5 C6 N2 -6(2) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
N1 C5 C6 C7 176.4(15) . . . . ?
Cu1 O1 C8 N3 -0.1(19) . . . . ?
Cu2 O1 C8 N3 179.4(13) . . . . ?
Cu1 O1 C8 C9 178.1(10) . . . . ?
Cu2 O1 C8 C9 -2.4(16) . . . . ?
N2 N3 C8 O1 3(2) . . . . ?
N2 N3 C8 C9 -175.6(12) . . . . ?
O2 N4 C9 C10 1(2) . . . . ?
Cu2 N4 C9 C10 -179.2(13) . . . . ?
O2 N4 C9 C8 -179.4(12) . . . . ?
Cu2 N4 C9 C8 0.6(19) . . . . ?
O1 C8 C9 N4 1(2) . . . . ?
N3 C8 C9 N4 179.9(14) . . . . ?
O1 C8 C9 C10 -178.8(15) . . . . ?
N3 C8 C9 C10 0(2) . . . . ?
C15 N5 C11 C12 -1(3) . . . . ?
Cu2 N5 C11 C12 -178.3(13) . . . . ?
N5 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C11 N5 C15 C14 3(2) . . . . ?
Cu2 N5 C15 C14 180.0(12) . . . . ?
C11 N5 C15 C16 -174.1(14) . . . . ?
Cu2 N5 C15 C16 3.3(15) . . . . ?
C13 C14 C15 N5 0(3) . . . . ?
C13 C14 C15 C16 176.1(16) . . . . ?
N7 N6 C16 C17 2(2) . . . . ?
Cu2 N6 C16 C17 -179.5(13) . . . . ?
N7 N6 C16 C15 178.6(12) . . . . ?
Cu2 N6 C16 C15 -2.9(17) . . . . ?
N5 C15 C16 N6 -0.5(19) . . . . ?
C14 C15 C16 N6 -177.0(15) . . . . ?
N5 C15 C16 C17 176.4(14) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
Cu2 O3 C18 N7 -2.4(19) . . . . ?
Cu3 O3 C18 N7 179.6(12) . . . . ?
Cu2 O3 C18 C19 179.2(11) . . . . ?
Cu3 O3 C18 C19 1.2(17) . . . . ?
N6 N7 C18 O3 1(2) . . . . ?
N6 N7 C18 C19 179.3(12) . . . . ?
O4 N8 C19 C20 1(2) . . . . ?
Cu3 N8 C19 C20 177.1(13) . . . . ?
O4 N8 C19 C18 178.9(13) . . . . ?
Cu3 N8 C19 C18 -5.0(18) . . . . ?
O3 C18 C19 N8 2(2) . . . . ?
N7 C18 C19 N8 -176.6(13) . . . . ?
O3 C18 C19 C20 179.8(15) . . . . ?
N7 C18 C19 C20 1(2) . . . . ?
C25 N9 C21 C22 -1(3) . . . . ?
Cu3 N9 C21 C22 175.3(15) . . . . ?
N9 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C21 N9 C25 C24 0(3) . . . . ?
Cu3 N9 C25 C24 -176.1(14) . . . . ?
C21 N9 C25 C26 -179.8(16) . . . . ?
Cu3 N9 C25 C26 3.6(18) . . . . ?
C23 C24 C25 N9 0(3) . . . . ?
C23 C24 C25 C26 179.9(19) . . . . ?
N11 N10 C26 C27 4(3) . . . . ?
Cu3 N10 C26 C27 -171.9(16) . . . . ?
N11 N10 C26 C25 -179.5(14) . . . . ?
Cu3 N10 C26 C25 5(2) . . . . ?
N9 C25 C26 N10 -6(2) . . . . ?
C24 C25 C26 N10 174.1(17) . . . . ?
N9 C25 C26 C27 171.4(18) . . . . ?
C24 C25 C26 C27 -9(3) . . . . ?
Cu3 O5 C28 N11 -0.6(19) . . . . ?
Cu4 O5 C28 N11 176.0(13) . . . . ?
Cu3 O5 C28 C29 -179.5(11) . . . . ?
Cu4 O5 C28 C29 -3.0(16) . . . . ?
N10 N11 C28 O5 1(2) . . . . ?
N10 N11 C28 C29 179.9(13) . . . . ?
O6 N12 C29 C28 -179.1(13) . . . . ?
Cu4 N12 C29 C28 2(2) . . . . ?
O6 N12 C29 C30 1(2) . . . . ?
Cu4 N12 C29 C30 -177.9(13) . . . . ?
O5 C28 C29 N12 1(2) . . . . ?
N11 C28 C29 N12 -177.8(14) . . . . ?
O5 C28 C29 C30 -179.1(14) . . . . ?
N11 C28 C29 C30 2(2) . . . . ?
C35 N13 C31 C32 -4(3) . . . . ?
Cu4 N13 C31 C32 -177.2(15) . . . . ?
N13 C31 C32 C33 6(3) . . . . ?
C31 C32 C33 C34 -6(3) . . . . ?
C32 C33 C34 C35 6(3) . . . . ?
C31 N13 C35 C34 4(2) . . . . ?
Cu4 N13 C35 C34 177.8(13) . . . . ?
C31 N13 C35 C36 177.6(16) . . . . ?
Cu4 N13 C35 C36 -8.1(17) . . . . ?
C33 C34 C35 N13 -4(3) . . . . ?
C33 C34 C35 C36 -178.0(18) . . . . ?
N15 N14 C36 C35 176.0(13) . . . . ?
Cu4 N14 C36 C35 -5.5(19) . . . . ?
N15 N14 C36 C37 -2(2) . . . . ?
Cu4 N14 C36 C37 176.0(13) . . . . ?
N13 C35 C36 N14 9(2) . . . . ?
C34 C35 C36 N14 -177.3(17) . . . . ?
N13 C35 C36 C37 -172.6(16) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
Cu4 O7 C38 N15 -0.1(19) . . . . ?
Cu1 O7 C38 N15 178.8(13) . . . . ?
Cu4 O7 C38 C39 179.3(11) . . . . ?
Cu1 O7 C38 C39 -1.8(16) . . . . ?
N14 N15 C38 O7 -2(2) . . . . ?
N14 N15 C38 C39 179.1(12) . . . . ?
O8 N16 C39 C38 178.8(12) . . . . ?
Cu1 N16 C39 C38 -6.8(18) . . . . ?
O8 N16 C39 C40 1(2) . . . . ?
Cu1 N16 C39 C40 175.4(12) . . . . ?
O7 C38 C39 N16 5(2) . . . . ?
N15 C38 C39 N16 -175.1(13) . . . . ?
O7 C38 C39 C40 -176.7(15) . . . . ?
N15 C38 C39 C40 3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 I5 0.82 2.62 3.293(15) 140.3 1_665
O6 H6 I1 0.82 2.59 3.309(13) 147.3 .
O8 H8 I3 0.82 2.70 3.327(13) 135.0 .

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.277
_database_code_depnum_ccdc_archive 'CCDC 982949'
