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


data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Champness, Neil'

_publ_contact_author_name        'Dr Neil Champness'
_publ_contact_author_email       neil.champness@nottingham.ac.uk

_publ_section_title              
;
Controlling Copper(I) Iodide
Aggregate Assembly via Macrocyclic Encapsulation
;

# Attachment '- Champness.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 824395'
#TrackingRef '- Champness.CIF'

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cu I N3 O8, C2 H3 N'
_chemical_formula_sum            'C28 H32 Cu I N4 O8'
_chemical_formula_weight         743.02

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   'P 21/c'

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

_cell_length_a                   11.7823(9)
_cell_length_b                   27.558(2)
_cell_length_c                   9.8575(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.276(2)
_cell_angle_gamma                90.00
_cell_volume                     3021.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.1

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS version 2.05; Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ,
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19276
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7080
_reflns_number_gt                5555
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'

_refine_special_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.034P)^2^+4.371P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6929
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_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 0.52583(4) 0.106138(16) 0.19812(5) 0.02620(12) Uani 1 1 d . . .
I1 I 0.38774(3) 0.151863(9) 0.31203(3) 0.03495(9) Uani 1 1 d . . .
N1 N 0.5451(3) 0.03248(10) 0.2757(3) 0.0213(6) Uani 1 1 d . . .
C2 C 0.6140(3) 0.01324(12) 0.4006(4) 0.0227(8) Uani 1 1 d . . .
C3 C 0.5965(3) -0.03359(13) 0.4466(4) 0.0261(8) Uani 1 1 d . . .
H3 H 0.6468 -0.0455 0.5369 0.031 Uiso 1 1 calc R . .
C4 C 0.5067(3) -0.06165(13) 0.3600(4) 0.0287(9) Uani 1 1 d . . .
H4 H 0.4936 -0.0933 0.3898 0.034 Uiso 1 1 calc R . .
C5 C 0.3385(4) -0.07136(13) 0.1303(5) 0.0306(9) Uani 1 1 d . . .
H5 H 0.3226 -0.1031 0.1572 0.037 Uiso 1 1 calc R . .
C6 C 0.2712(4) -0.05331(13) 0.0025(5) 0.0310(9) Uani 1 1 d . . .
H6 H 0.2085 -0.0725 -0.0597 0.037 Uiso 1 1 calc R . .
C7 C 0.2266(3) 0.01320(14) -0.1762(4) 0.0287(8) Uani 1 1 d . . .
H7 H 0.1667 -0.0058 -0.2433 0.034 Uiso 1 1 calc R . .
C8 C 0.2499(3) 0.05945(14) -0.2099(4) 0.0280(8) Uani 1 1 d . . .
H8 H 0.2061 0.0729 -0.3009 0.034 Uiso 1 1 calc R . .
C9 C 0.3386(3) 0.08682(13) -0.1094(4) 0.0230(7) Uani 1 1 d . . .
N10 N 0.4056(3) 0.06973(10) 0.0183(3) 0.0213(6) Uani 1 1 d . . .
C11 C 0.3830(3) 0.02357(12) 0.0516(4) 0.0223(7) Uani 1 1 d . . .
C12 C 0.2925(3) -0.00576(13) -0.0411(4) 0.0257(8) Uani 1 1 d . . .
C13 C 0.4567(3) 0.00420(12) 0.1897(4) 0.0226(7) Uani 1 1 d . . .
C14 C 0.4331(3) -0.04367(13) 0.2262(4) 0.0259(8) Uani 1 1 d . . .
C15 C 0.7183(3) 0.04171(13) 0.4955(4) 0.0235(8) Uani 1 1 d . . .
O16 O 0.7726(3) 0.03028(10) 0.6177(3) 0.0341(6) Uani 1 1 d . . .
O17 O 0.7434(2) 0.07973(9) 0.4275(3) 0.0260(5) Uani 1 1 d . . .
C18 C 0.3538(3) 0.13840(13) -0.1519(4) 0.0276(8) Uani 1 1 d . . .
O19 O 0.2755(3) 0.15843(11) -0.2440(4) 0.0510(9) Uani 1 1 d . . .
O20 O 0.4598(2) 0.15678(9) -0.0805(3) 0.0271(6) Uani 1 1 d . . .
C21 C 0.8446(3) 0.10924(13) 0.5091(4) 0.0268(8) Uani 1 1 d . . .
H21A H 0.8462 0.1113 0.6100 0.032 Uiso 1 1 calc R . .
H21B H 0.8343 0.1425 0.4691 0.032 Uiso 1 1 calc R . .
C22 C 0.9620(3) 0.08907(14) 0.5062(4) 0.0284(8) Uani 1 1 d . . .
H22A H 1.0281 0.1114 0.5570 0.034 Uiso 1 1 calc R . .
H22B H 0.9775 0.0574 0.5565 0.034 Uiso 1 1 calc R . .
O23 O 0.9592(2) 0.08291(9) 0.3616(3) 0.0282(6) Uani 1 1 d . . .
C24 C 1.0773(3) 0.07423(15) 0.3570(4) 0.0312(9) Uani 1 1 d . . .
H24A H 1.1153 0.0475 0.4238 0.037 Uiso 1 1 calc R . .
H24B H 1.1271 0.1037 0.3884 0.037 Uiso 1 1 calc R . .
C25 C 1.0720(4) 0.06094(14) 0.2070(4) 0.0320(9) Uani 1 1 d . . .
H25A H 1.1538 0.0535 0.2056 0.038 Uiso 1 1 calc R . .
H25B H 1.0214 0.0317 0.1748 0.038 Uiso 1 1 calc R . .
O26 O 1.0226(2) 0.10034(9) 0.1132(3) 0.0289(6) Uani 1 1 d . . .
C27 C 1.0392(4) 0.09583(14) -0.0217(4) 0.0337(9) Uani 1 1 d . . .
H27A H 0.9886 0.0691 -0.0771 0.040 Uiso 1 1 calc R . .
H27B H 1.1243 0.0881 -0.0080 0.040 Uiso 1 1 calc R . .
C28 C 1.0048(3) 0.14273(14) -0.1024(4) 0.0313(9) Uani 1 1 d . . .
H28A H 1.0419 0.1703 -0.0387 0.038 Uiso 1 1 calc R . .
H28B H 1.0347 0.1431 -0.1852 0.038 Uiso 1 1 calc R . .
O29 O 0.8778(2) 0.14774(9) -0.1518(3) 0.0263(6) Uani 1 1 d . . .
C30 C 0.8439(4) 0.19430(13) -0.2166(4) 0.0294(8) Uani 1 1 d . . .
H30A H 0.8818 0.1996 -0.2913 0.035 Uiso 1 1 calc R . .
H30B H 0.8724 0.2200 -0.1430 0.035 Uiso 1 1 calc R . .
C31 C 0.7101(3) 0.19701(14) -0.2828(4) 0.0289(8) Uani 1 1 d . . .
H31A H 0.6877 0.2269 -0.3413 0.035 Uiso 1 1 calc R . .
H31B H 0.6807 0.1688 -0.3471 0.035 Uiso 1 1 calc R . .
O32 O 0.6554(2) 0.19718(9) -0.1742(3) 0.0278(6) Uani 1 1 d . . .
C33 C 0.5329(3) 0.21157(13) -0.2283(4) 0.0290(8) Uani 1 1 d . . .
H33A H 0.4888 0.1907 -0.3104 0.035 Uiso 1 1 calc R . .
H33B H 0.5272 0.2455 -0.2625 0.035 Uiso 1 1 calc R . .
C34 C 0.4784(4) 0.20721(12) -0.1116(4) 0.0279(8) Uani 1 1 d . . .
H34A H 0.5320 0.2229 -0.0234 0.034 Uiso 1 1 calc R . .
H34B H 0.4004 0.2245 -0.1410 0.034 Uiso 1 1 calc R . .
N1A N 0.6612(3) 0.14376(11) 0.1829(3) 0.0282(7) Uani 1 1 d . . .
C2A C 0.7442(3) 0.16270(12) 0.1737(4) 0.0245(8) Uani 1 1 d . . .
C3A C 0.8525(3) 0.18508(13) 0.1633(4) 0.0290(8) Uani 1 1 d . . .
H3A1 H 0.9004 0.1980 0.2574 0.044 Uiso 1 1 calc R . .
H3A2 H 0.8306 0.2115 0.0930 0.044 Uiso 1 1 calc R . .
H3A3 H 0.8997 0.1608 0.1326 0.044 Uiso 1 1 calc R . .
N1B N 0.0199(4) 0.21661(15) 0.5492(5) 0.0542(11) Uani 1 1 d . . .
C2B C 0.1063(4) 0.22754(15) 0.5290(5) 0.0360(10) Uani 1 1 d . . .
C3B C 0.2137(4) 0.24224(17) 0.5003(5) 0.0454(11) Uani 1 1 d . . .
H3B1 H 0.1914 0.2602 0.4095 0.068 Uiso 1 1 calc R . .
H3B2 H 0.2602 0.2134 0.4934 0.068 Uiso 1 1 calc R . .
H3B3 H 0.2624 0.2630 0.5786 0.068 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0289(3) 0.0226(2) 0.0266(3) -0.00055(18) 0.0084(2) -0.00253(18)
I1 0.04989(18) 0.02388(13) 0.03757(16) 0.00177(11) 0.02318(13) 0.00774(12)
N1 0.0210(16) 0.0217(15) 0.0238(16) 0.0012(12) 0.0111(13) 0.0037(12)
C2 0.0255(19) 0.0210(17) 0.025(2) 0.0011(14) 0.0130(16) 0.0054(14)
C3 0.031(2) 0.0252(18) 0.027(2) 0.0078(15) 0.0150(17) 0.0075(15)
C4 0.033(2) 0.0222(18) 0.038(2) 0.0052(16) 0.0219(19) 0.0056(16)
C5 0.034(2) 0.0196(18) 0.043(3) -0.0046(16) 0.019(2) -0.0033(16)
C6 0.031(2) 0.0227(19) 0.042(2) -0.0098(16) 0.0146(19) -0.0049(16)
C7 0.027(2) 0.032(2) 0.026(2) -0.0126(16) 0.0080(17) -0.0027(16)
C8 0.025(2) 0.036(2) 0.022(2) -0.0022(16) 0.0065(16) 0.0037(16)
C9 0.0214(18) 0.0243(18) 0.0230(19) 0.0001(14) 0.0070(15) 0.0044(14)
N10 0.0233(16) 0.0209(14) 0.0214(16) 0.0004(11) 0.0096(13) 0.0025(12)
C11 0.0226(18) 0.0227(17) 0.024(2) -0.0023(14) 0.0111(16) 0.0038(14)
C12 0.0227(19) 0.0254(18) 0.030(2) -0.0076(15) 0.0105(17) -0.0008(15)
C13 0.0261(19) 0.0172(16) 0.029(2) -0.0015(14) 0.0158(16) 0.0027(14)
C14 0.028(2) 0.0236(18) 0.030(2) -0.0002(15) 0.0160(17) 0.0031(15)
C15 0.028(2) 0.0242(18) 0.021(2) 0.0008(14) 0.0112(16) 0.0079(15)
O16 0.0402(17) 0.0363(15) 0.0214(15) 0.0069(11) 0.0043(13) 0.0021(13)
O17 0.0248(14) 0.0287(13) 0.0207(13) 0.0029(10) 0.0025(11) -0.0042(11)
C18 0.028(2) 0.0290(19) 0.027(2) 0.0038(15) 0.0101(17) 0.0038(16)
O19 0.0360(18) 0.0442(18) 0.056(2) 0.0226(16) -0.0081(16) -0.0018(14)
O20 0.0282(14) 0.0233(13) 0.0282(14) 0.0057(11) 0.0071(12) -0.0003(11)
C21 0.029(2) 0.0274(19) 0.021(2) 0.0005(15) 0.0048(16) -0.0012(16)
C22 0.027(2) 0.032(2) 0.022(2) 0.0007(15) 0.0032(16) 0.0000(16)
O23 0.0239(14) 0.0387(15) 0.0199(14) -0.0039(11) 0.0045(11) 0.0021(11)
C24 0.024(2) 0.039(2) 0.028(2) 0.0047(17) 0.0063(17) 0.0081(17)
C25 0.033(2) 0.032(2) 0.033(2) 0.0046(16) 0.0133(18) 0.0102(17)
O26 0.0363(16) 0.0290(14) 0.0234(14) 0.0024(11) 0.0124(12) 0.0114(11)
C27 0.040(2) 0.036(2) 0.030(2) -0.0045(17) 0.0180(19) 0.0041(18)
C28 0.027(2) 0.037(2) 0.033(2) 0.0027(17) 0.0140(18) 0.0008(17)
O29 0.0274(14) 0.0245(13) 0.0277(14) 0.0022(10) 0.0101(11) -0.0012(11)
C30 0.036(2) 0.0233(18) 0.032(2) 0.0036(15) 0.0154(18) -0.0040(16)
C31 0.032(2) 0.0263(19) 0.030(2) 0.0060(15) 0.0129(18) -0.0019(16)
O32 0.0268(14) 0.0303(14) 0.0274(15) 0.0057(11) 0.0105(12) 0.0033(11)
C33 0.032(2) 0.0238(19) 0.032(2) 0.0064(15) 0.0111(18) 0.0041(16)
C34 0.033(2) 0.0202(18) 0.032(2) 0.0017(15) 0.0128(18) 0.0030(15)
N1A 0.0313(18) 0.0259(16) 0.0253(17) 0.0009(13) 0.0065(14) -0.0046(14)
C2A 0.031(2) 0.0197(17) 0.0216(19) -0.0008(13) 0.0068(16) 0.0026(15)
C3A 0.029(2) 0.0245(19) 0.036(2) -0.0044(16) 0.0134(18) 0.0000(15)
N1B 0.044(2) 0.057(3) 0.064(3) 0.019(2) 0.020(2) 0.004(2)
C2B 0.041(3) 0.031(2) 0.036(2) 0.0081(17) 0.013(2) 0.0103(18)
C3B 0.042(3) 0.046(3) 0.053(3) 0.004(2) 0.021(2) 0.007(2)

_geom_special_details            
;
;

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 I1 2.5888(5) . ?
Cu1 N1 2.154(3) . ?
Cu1 N10 2.121(3) . ?
Cu1 N1A 1.949(3) . ?
Cu1 O17 2.896(3) . ?
Cu1 O20 2.947(3) . ?
N1 C2 1.340(5) . ?
N1 C13 1.352(5) . ?
C2 C3 1.405(5) . ?
C2 C15 1.497(5) . ?
C3 C4 1.360(5) . ?
C4 C14 1.408(5) . ?
C5 C6 1.343(6) . ?
C5 C14 1.422(5) . ?
C6 C12 1.427(5) . ?
C7 C8 1.368(5) . ?
C7 C12 1.402(5) . ?
C8 C9 1.400(5) . ?
C9 N10 1.332(5) . ?
C9 C18 1.509(5) . ?
N10 C11 1.362(4) . ?
C11 C12 1.408(5) . ?
C11 C13 1.454(5) . ?
C13 C14 1.419(5) . ?
C15 O16 1.205(4) . ?
C15 O17 1.328(4) . ?
O17 C21 1.448(4) . ?
C18 O19 1.195(5) . ?
C18 O20 1.315(5) . ?
O20 C34 1.455(4) . ?
C21 C22 1.500(5) . ?
C22 O23 1.424(4) . ?
O23 C24 1.428(4) . ?
C24 C25 1.504(5) . ?
C25 O26 1.420(4) . ?
O26 C27 1.412(4) . ?
C27 C28 1.502(5) . ?
C28 O29 1.420(4) . ?
O29 C30 1.430(4) . ?
C30 C31 1.496(5) . ?
C31 O32 1.421(4) . ?
O32 C33 1.419(4) . ?
C33 C34 1.496(5) . ?
N1A C2A 1.139(5) . ?
C2A C3A 1.451(5) . ?
N1B C2B 1.141(5) . ?
C2B C3B 1.442(6) . ?

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
N1A Cu1 N10 121.65(12) . . ?
N1A Cu1 N1 122.37(12) . . ?
N10 Cu1 N1 79.29(11) . . ?
N1A Cu1 I1 114.96(9) . . ?
N10 Cu1 I1 104.53(8) . . ?
N1 Cu1 I1 108.21(7) . . ?
C2 N1 C13 117.1(3) . . ?
C2 N1 Cu1 131.3(2) . . ?
C13 N1 Cu1 110.6(2) . . ?
N1 C2 C3 123.4(4) . . ?
N1 C2 C15 119.3(3) . . ?
C3 C2 C15 117.2(3) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C14 119.9(3) . . ?
C6 C5 C14 121.0(4) . . ?
C5 C6 C12 121.0(4) . . ?
C8 C7 C12 119.1(4) . . ?
C7 C8 C9 119.5(4) . . ?
N10 C9 C8 123.3(3) . . ?
N10 C9 C18 120.5(3) . . ?
C8 C9 C18 116.1(3) . . ?
C9 N10 C11 117.1(3) . . ?
C9 N10 Cu1 130.3(2) . . ?
C11 N10 Cu1 111.7(2) . . ?
N10 C11 C12 123.1(3) . . ?
N10 C11 C13 117.7(3) . . ?
C12 C11 C13 119.2(3) . . ?
C7 C12 C11 117.8(3) . . ?
C7 C12 C6 122.1(4) . . ?
C11 C12 C6 120.1(4) . . ?
N1 C13 C14 123.5(3) . . ?
N1 C13 C11 118.3(3) . . ?
C14 C13 C11 118.2(3) . . ?
C4 C14 C13 116.9(4) . . ?
C4 C14 C5 122.6(3) . . ?
C13 C14 C5 120.5(4) . . ?
O16 C15 O17 125.3(4) . . ?
O16 C15 C2 122.9(3) . . ?
O17 C15 C2 111.8(3) . . ?
C15 O17 C21 116.3(3) . . ?
O19 C18 O20 126.0(4) . . ?
O19 C18 C9 120.9(4) . . ?
O20 C18 C9 113.1(3) . . ?
C18 O20 C34 115.9(3) . . ?
O17 C21 C22 112.1(3) . . ?
O23 C22 C21 110.2(3) . . ?
C22 O23 C24 110.5(3) . . ?
O23 C24 C25 110.3(3) . . ?
O26 C25 C24 109.2(3) . . ?
C27 O26 C25 113.1(3) . . ?
O26 C27 C28 109.1(3) . . ?
O29 C28 C27 109.6(3) . . ?
C28 O29 C30 110.3(3) . . ?
O29 C30 C31 109.7(3) . . ?
O32 C31 C30 110.3(3) . . ?
C33 O32 C31 112.0(3) . . ?
O32 C33 C34 109.3(3) . . ?
O20 C34 C33 111.8(3) . . ?
C2A N1A Cu1 175.2(3) . . ?
N1A C2A C3A 177.8(4) . . ?
N1B C2B C3B 178.4(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
N1A Cu1 N1 C2 58.2(3) . . . . ?
N10 Cu1 N1 C2 179.0(3) . . . . ?
I1 Cu1 N1 C2 -79.0(3) . . . . ?
N1A Cu1 N1 C13 -134.2(2) . . . . ?
N10 Cu1 N1 C13 -13.3(2) . . . . ?
I1 Cu1 N1 C13 88.6(2) . . . . ?
C13 N1 C2 C3 -1.6(5) . . . . ?
Cu1 N1 C2 C3 165.3(2) . . . . ?
C13 N1 C2 C15 176.0(3) . . . . ?
Cu1 N1 C2 C15 -17.1(5) . . . . ?
N1 C2 C3 C4 1.1(5) . . . . ?
C15 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C14 0.3(5) . . . . ?
C14 C5 C6 C12 0.0(6) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 N10 2.0(5) . . . . ?
C7 C8 C9 C18 -176.7(3) . . . . ?
C8 C9 N10 C11 -1.5(5) . . . . ?
C18 C9 N10 C11 177.1(3) . . . . ?
C8 C9 N10 Cu1 -170.1(3) . . . . ?
C18 C9 N10 Cu1 8.5(5) . . . . ?
N1A Cu1 N10 C9 -56.8(3) . . . . ?
N1 Cu1 N10 C9 -178.3(3) . . . . ?
I1 Cu1 N10 C9 75.4(3) . . . . ?
N1A Cu1 N10 C11 134.2(2) . . . . ?
N1 Cu1 N10 C11 12.6(2) . . . . ?
I1 Cu1 N10 C11 -93.6(2) . . . . ?
C9 N10 C11 C12 -0.9(5) . . . . ?
Cu1 N10 C11 C12 169.8(3) . . . . ?
C9 N10 C11 C13 179.1(3) . . . . ?
Cu1 N10 C11 C13 -10.3(4) . . . . ?
C8 C7 C12 C11 -2.2(5) . . . . ?
C8 C7 C12 C6 178.6(3) . . . . ?
N10 C11 C12 C7 2.7(5) . . . . ?
C13 C11 C12 C7 -177.2(3) . . . . ?
N10 C11 C12 C6 -178.0(3) . . . . ?
C13 C11 C12 C6 2.0(5) . . . . ?
C5 C6 C12 C7 177.5(4) . . . . ?
C5 C6 C12 C11 -1.7(5) . . . . ?
C2 N1 C13 C14 0.9(5) . . . . ?
Cu1 N1 C13 C14 -168.7(3) . . . . ?
C2 N1 C13 C11 -178.1(3) . . . . ?
Cu1 N1 C13 C11 12.3(4) . . . . ?
N10 C11 C13 N1 -1.6(5) . . . . ?
C12 C11 C13 N1 178.3(3) . . . . ?
N10 C11 C13 C14 179.3(3) . . . . ?
C12 C11 C13 C14 -0.7(5) . . . . ?
C3 C4 C14 C13 -0.9(5) . . . . ?
C3 C4 C14 C5 179.4(3) . . . . ?
N1 C13 C14 C4 0.4(5) . . . . ?
C11 C13 C14 C4 179.4(3) . . . . ?
N1 C13 C14 C5 -180.0(3) . . . . ?
C11 C13 C14 C5 -1.0(5) . . . . ?
C6 C5 C14 C4 -179.0(3) . . . . ?
C6 C5 C14 C13 1.4(5) . . . . ?
N1 C2 C15 O16 168.3(3) . . . . ?
C3 C2 C15 O16 -13.9(5) . . . . ?
N1 C2 C15 O17 -12.7(4) . . . . ?
C3 C2 C15 O17 165.0(3) . . . . ?
O16 C15 O17 C21 0.0(5) . . . . ?
C2 C15 O17 C21 -178.8(3) . . . . ?
N10 C9 C18 O19 -158.8(4) . . . . ?
C8 C9 C18 O19 19.9(5) . . . . ?
N10 C9 C18 O20 22.7(5) . . . . ?
C8 C9 C18 O20 -158.5(3) . . . . ?
O19 C18 O20 C34 4.3(6) . . . . ?
C9 C18 O20 C34 -177.3(3) . . . . ?
C15 O17 C21 C22 83.8(4) . . . . ?
O17 C21 C22 O23 55.2(4) . . . . ?
C21 C22 O23 C24 167.1(3) . . . . ?
C22 O23 C24 C25 172.2(3) . . . . ?
O23 C24 C25 O26 62.0(4) . . . . ?
C24 C25 O26 C27 166.4(3) . . . . ?
C25 O26 C27 C28 -169.8(3) . . . . ?
O26 C27 C28 O29 -73.5(4) . . . . ?
C27 C28 O29 C30 174.3(3) . . . . ?
C28 O29 C30 C31 173.7(3) . . . . ?
O29 C30 C31 O32 68.6(4) . . . . ?
C30 C31 O32 C33 165.5(3) . . . . ?
C31 O32 C33 C34 175.6(3) . . . . ?
C18 O20 C34 C33 -92.0(4) . . . . ?
O32 C33 C34 O20 -72.5(4) . . . . ?
N10 Cu1 N1A C2A -75(4) . . . . ?
N1 Cu1 N1A C2A 22(4) . . . . ?
I1 Cu1 N1A C2A 157(4) . . . . ?
Cu1 N1A C2A C3A -14(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.85
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.09

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 824396'
#TrackingRef '- Champness.CIF'

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 Cu I N5 O4'
_chemical_formula_sum            'C26 H31 Cu I N5 O4'
_chemical_formula_weight         665.98

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                   9.4406(5)
_cell_length_b                   11.3913(6)
_cell_length_c                   12.9336(7)
_cell_angle_alpha                94.923(1)
_cell_angle_beta                 96.118(1)
_cell_angle_gamma                97.922(1)
_cell_volume                     1362.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8269
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.6

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS version 2.05; Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            11731
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.61
_reflns_number_total             6202
_reflns_number_gt                5892
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'

_refine_special_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.031P)^2^+0.665P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.003
_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 0.12728(2) 0.236293(19) 0.773772(17) 0.02282(6) Uani 1 1 d . . .
I1 I 0.359413(12) 0.296035(10) 0.909287(9) 0.02450(4) Uani 1 1 d . . .
N1 N -0.02882(15) 0.31251(12) 0.84899(11) 0.0182(3) Uani 1 1 d . . .
C2 C -0.05810(18) 0.42416(15) 0.85925(13) 0.0203(3) Uani 1 1 d . . .
C3 C -0.1616(2) 0.45926(16) 0.92182(14) 0.0239(3) Uani 1 1 d . . .
H3 H -0.1783 0.5398 0.9282 0.029 Uiso 1 1 calc R . .
C4 C -0.23760(19) 0.37666(16) 0.97310(14) 0.0235(3) Uani 1 1 d . . .
H4 H -0.3060 0.3997 1.0167 0.028 Uiso 1 1 calc R . .
C5 C -0.29763(19) 0.16291(17) 1.00535(13) 0.0237(3) Uani 1 1 d . . .
H5 H -0.3682 0.1821 1.0485 0.028 Uiso 1 1 calc R . .
C6 C -0.27795(19) 0.04790(17) 0.98695(14) 0.0240(4) Uani 1 1 d . . .
H6 H -0.3348 -0.0124 1.0172 0.029 Uiso 1 1 calc R . .
C7 C -0.1529(2) -0.10309(16) 0.89677(14) 0.0246(4) Uani 1 1 d . . .
H7 H -0.2090 -0.1659 0.9245 0.029 Uiso 1 1 calc R . .
C8 C -0.0523(2) -0.12781(15) 0.83171(14) 0.0239(3) Uani 1 1 d . . .
H8 H -0.0405 -0.2078 0.8119 0.029 Uiso 1 1 calc R . .
C9 C 0.03240(18) -0.03266(15) 0.79506(13) 0.0206(3) Uani 1 1 d . . .
N10 N 0.01831(15) 0.08169(12) 0.81801(11) 0.0187(3) Uani 1 1 d . . .
C11 C -0.08465(18) 0.10620(15) 0.87967(12) 0.0185(3) Uani 1 1 d . . .
C12 C -0.17205(18) 0.01613(15) 0.92209(13) 0.0209(3) Uani 1 1 d . . .
C13 C -0.10702(17) 0.22920(15) 0.89822(12) 0.0186(3) Uani 1 1 d . . .
C14 C -0.21412(18) 0.25647(16) 0.96100(13) 0.0209(3) Uani 1 1 d . . .
C15 C 0.00984(19) 0.51637(15) 0.79441(14) 0.0222(3) Uani 1 1 d . . .
O16 O -0.06091(15) 0.59471(12) 0.76868(12) 0.0318(3) Uani 1 1 d . . .
N17 N 0.14013(17) 0.50703(13) 0.76607(12) 0.0252(3) Uani 1 1 d . . .
H17 H 0.1911 0.4569 0.7953 0.030 Uiso 1 1 calc R . .
C18 C 0.1405(2) -0.06140(15) 0.72169(14) 0.0226(3) Uani 1 1 d . . .
O19 O 0.10902(16) -0.14830(12) 0.65641(11) 0.0332(3) Uani 1 1 d . . .
N20 N 0.26560(16) 0.01226(14) 0.73528(12) 0.0249(3) Uani 1 1 d . . .
H20 H 0.2842 0.0647 0.7908 0.030 Uiso 1 1 calc R . .
C21 C 0.2004(2) 0.57806(16) 0.68755(15) 0.0265(4) Uani 1 1 d . . .
H21A H 0.1323 0.6325 0.6657 0.032 Uiso 1 1 calc R . .
H21B H 0.2095 0.5239 0.6253 0.032 Uiso 1 1 calc R . .
C22 C 0.3467(2) 0.65124(16) 0.72533(15) 0.0309(4) Uani 1 1 d . . .
H22A H 0.3740 0.7032 0.6709 0.037 Uiso 1 1 calc R . .
H22B H 0.3378 0.7036 0.7888 0.037 Uiso 1 1 calc R . .
C23 C 0.4671(2) 0.57890(18) 0.75050(15) 0.0310(4) Uani 1 1 d . . .
H23A H 0.5591 0.6327 0.7721 0.037 Uiso 1 1 calc R . .
H23B H 0.4456 0.5307 0.8086 0.037 Uiso 1 1 calc R . .
O24 O 0.47862(15) 0.50291(13) 0.65935(10) 0.0316(3) Uani 1 1 d . . .
C25 C 0.5931(2) 0.43406(19) 0.67582(15) 0.0310(4) Uani 1 1 d . . .
H25A H 0.5725 0.3792 0.7295 0.037 Uiso 1 1 calc R . .
H25B H 0.6845 0.4873 0.7007 0.037 Uiso 1 1 calc R . .
C26 C 0.6064(2) 0.36331(18) 0.57335(15) 0.0304(4) Uani 1 1 d . . .
H26A H 0.6065 0.4169 0.5170 0.036 Uiso 1 1 calc R . .
H26B H 0.5217 0.3004 0.5559 0.036 Uiso 1 1 calc R . .
C27 C 0.7440(2) 0.30551(18) 0.57792(15) 0.0300(4) Uani 1 1 d . . .
H27A H 0.7614 0.2807 0.5057 0.036 Uiso 1 1 calc R . .
H27B H 0.8264 0.3659 0.6094 0.036 Uiso 1 1 calc R . .
C28 C 0.7394(2) 0.19803(18) 0.64003(15) 0.0283(4) Uani 1 1 d . . .
H28A H 0.8364 0.1741 0.6509 0.034 Uiso 1 1 calc R . .
H28B H 0.7083 0.2179 0.7093 0.034 Uiso 1 1 calc R . .
O29 O 0.64025(14) 0.10300(12) 0.58286(10) 0.0264(3) Uani 1 1 d . . .
C30 C 0.6275(2) -0.00317(17) 0.63383(15) 0.0282(4) Uani 1 1 d . . .
H30A H 0.7231 -0.0121 0.6693 0.034 Uiso 1 1 calc R . .
H30B H 0.5962 -0.0725 0.5808 0.034 Uiso 1 1 calc R . .
C31 C 0.5203(2) -0.00292(17) 0.71397(14) 0.0260(4) Uani 1 1 d . . .
H31A H 0.5151 -0.0781 0.7475 0.031 Uiso 1 1 calc R . .
H31B H 0.5533 0.0641 0.7690 0.031 Uiso 1 1 calc R . .
C32 C 0.3726(2) 0.00942(18) 0.66196(14) 0.0267(4) Uani 1 1 d . . .
H32A H 0.3794 0.0837 0.6270 0.032 Uiso 1 1 calc R . .
H32B H 0.3402 -0.0583 0.6075 0.032 Uiso 1 1 calc R . .
N1A N 0.15509(17) 0.25558(14) 0.63001(12) 0.0268(3) Uani 1 1 d . . .
C2A C 0.1755(2) 0.27494(16) 0.54758(15) 0.0265(4) Uani 1 1 d . . .
C3A C 0.2021(3) 0.3009(2) 0.44214(16) 0.0388(5) Uani 1 1 d . . .
H3A1 H 0.1346 0.3526 0.4158 0.058 Uiso 1 1 calc R . .
H3A2 H 0.1886 0.2263 0.3961 0.058 Uiso 1 1 calc R . .
H3A3 H 0.3011 0.3413 0.4438 0.058 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02301(11) 0.02047(11) 0.02649(11) 0.00533(8) 0.00771(9) 0.00305(8)
I1 0.02088(7) 0.02312(7) 0.02911(7) 0.00631(4) 0.00094(4) 0.00122(4)
N1 0.0179(7) 0.0174(7) 0.0188(7) 0.0018(5) 0.0001(5) 0.0027(5)
C2 0.0192(8) 0.0186(8) 0.0218(8) 0.0004(6) -0.0018(6) 0.0027(6)
C3 0.0236(8) 0.0216(8) 0.0258(9) -0.0022(7) 0.0000(7) 0.0065(6)
C4 0.0209(8) 0.0268(9) 0.0222(8) -0.0033(7) 0.0004(7) 0.0071(7)
C5 0.0210(8) 0.0321(9) 0.0185(8) 0.0023(7) 0.0047(6) 0.0039(7)
C6 0.0221(8) 0.0288(9) 0.0215(8) 0.0076(7) 0.0044(7) 0.0012(7)
C7 0.0269(9) 0.0213(8) 0.0255(9) 0.0077(7) 0.0037(7) 0.0001(7)
C8 0.0287(9) 0.0173(8) 0.0256(9) 0.0044(6) 0.0023(7) 0.0026(7)
C9 0.0218(8) 0.0201(8) 0.0203(8) 0.0026(6) 0.0018(6) 0.0046(6)
N10 0.0188(7) 0.0182(7) 0.0192(7) 0.0030(5) 0.0015(5) 0.0027(5)
C11 0.0186(8) 0.0198(8) 0.0168(7) 0.0028(6) 0.0003(6) 0.0026(6)
C12 0.0200(8) 0.0239(8) 0.0187(8) 0.0051(6) 0.0003(6) 0.0022(6)
C13 0.0188(8) 0.0212(8) 0.0157(7) 0.0022(6) -0.0002(6) 0.0034(6)
C14 0.0191(8) 0.0255(9) 0.0176(8) 0.0009(6) -0.0001(6) 0.0039(6)
C15 0.0238(8) 0.0161(8) 0.0250(8) -0.0003(6) -0.0011(7) 0.0021(6)
O16 0.0298(7) 0.0200(6) 0.0484(8) 0.0108(6) 0.0050(6) 0.0081(5)
N17 0.0280(8) 0.0201(7) 0.0304(8) 0.0093(6) 0.0066(6) 0.0071(6)
C18 0.0282(9) 0.0181(8) 0.0243(8) 0.0060(6) 0.0061(7) 0.0079(7)
O19 0.0394(8) 0.0229(7) 0.0366(8) -0.0050(6) 0.0124(6) 0.0010(6)
N20 0.0254(8) 0.0262(8) 0.0233(7) -0.0006(6) 0.0070(6) 0.0034(6)
C21 0.0345(10) 0.0207(8) 0.0267(9) 0.0069(7) 0.0088(7) 0.0059(7)
C22 0.0438(11) 0.0204(9) 0.0284(10) 0.0028(7) 0.0106(8) -0.0013(8)
C23 0.0336(10) 0.0328(10) 0.0245(9) 0.0029(8) 0.0040(8) -0.0032(8)
O24 0.0338(7) 0.0364(8) 0.0249(7) 0.0034(6) 0.0005(6) 0.0090(6)
C25 0.0277(10) 0.0413(11) 0.0252(9) 0.0104(8) 0.0026(7) 0.0052(8)
C26 0.0299(10) 0.0344(10) 0.0269(9) 0.0082(8) 0.0002(8) 0.0043(8)
C27 0.0265(9) 0.0343(10) 0.0289(9) 0.0066(8) 0.0042(7) 0.0010(8)
C28 0.0227(9) 0.0332(10) 0.0274(9) 0.0039(7) -0.0024(7) 0.0017(7)
O29 0.0244(6) 0.0316(7) 0.0217(6) 0.0026(5) 0.0019(5) 0.0001(5)
C30 0.0236(9) 0.0299(10) 0.0320(10) 0.0020(8) 0.0057(7) 0.0059(7)
C31 0.0263(9) 0.0274(9) 0.0249(9) 0.0049(7) 0.0044(7) 0.0038(7)
C32 0.0254(9) 0.0338(10) 0.0228(9) 0.0037(7) 0.0079(7) 0.0062(7)
N1A 0.0289(8) 0.0231(8) 0.0290(8) 0.0038(6) 0.0055(6) 0.0035(6)
C2A 0.0266(9) 0.0242(9) 0.0284(10) 0.0049(7) 0.0023(7) 0.0023(7)
C3A 0.0446(12) 0.0464(13) 0.0247(10) 0.0102(9) 0.0037(9) 0.0000(10)

_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 N1 2.0941(14) . ?
Cu1 N1A 1.9320(16) . ?
Cu1 N10 2.0703(14) . ?
Cu1 I1 2.6273(3) . ?
N1 C2 1.337(2) . ?
N1 C13 1.365(2) . ?
C2 C3 1.411(2) . ?
C2 C15 1.516(2) . ?
C3 C4 1.365(3) . ?
C4 C14 1.415(2) . ?
C5 C6 1.353(3) . ?
C5 C14 1.434(2) . ?
C6 C12 1.435(2) . ?
C7 C8 1.375(3) . ?
C7 C12 1.410(2) . ?
C8 C9 1.403(2) . ?
C9 N10 1.339(2) . ?
C9 C18 1.515(2) . ?
N10 C11 1.364(2) . ?
C11 C12 1.412(2) . ?
C11 C13 1.449(2) . ?
C13 C14 1.413(2) . ?
C15 O16 1.233(2) . ?
C15 N17 1.336(2) . ?
N17 C21 1.465(2) . ?
C18 O19 1.226(2) . ?
C18 N20 1.337(2) . ?
N20 C32 1.459(2) . ?
C21 C22 1.520(3) . ?
C22 C23 1.517(3) . ?
C23 O24 1.424(2) . ?
O24 C25 1.429(2) . ?
C25 C26 1.517(3) . ?
C26 C27 1.533(3) . ?
C27 C28 1.519(3) . ?
C28 O29 1.425(2) . ?
O29 C30 1.423(2) . ?
C30 C31 1.524(3) . ?
C31 C32 1.512(3) . ?
N1A C2A 1.138(2) . ?
C2A C3A 1.460(3) . ?

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
N1A Cu1 N10 122.30(6) . . ?
N1A Cu1 N1 122.78(6) . . ?
N10 Cu1 N1 81.91(5) . . ?
N1A Cu1 I1 115.24(5) . . ?
N10 Cu1 I1 106.36(4) . . ?
N1 Cu1 I1 102.57(4) . . ?
C2 N1 C13 117.94(14) . . ?
C2 N1 Cu1 131.79(12) . . ?
C13 N1 Cu1 110.21(10) . . ?
N1 C2 C3 122.64(16) . . ?
N1 C2 C15 120.24(15) . . ?
C3 C2 C15 116.86(15) . . ?
C4 C3 C2 119.50(16) . . ?
C3 C4 C14 119.68(16) . . ?
C6 C5 C14 121.36(16) . . ?
C5 C6 C12 120.64(16) . . ?
C8 C7 C12 119.60(16) . . ?
C7 C8 C9 118.76(16) . . ?
N10 C9 C8 123.41(16) . . ?
N10 C9 C18 118.39(15) . . ?
C8 C9 C18 118.13(15) . . ?
C9 N10 C11 117.92(14) . . ?
C9 N10 Cu1 130.87(11) . . ?
C11 N10 Cu1 111.21(11) . . ?
N10 C11 C12 122.37(15) . . ?
N10 C11 C13 117.89(15) . . ?
C12 C11 C13 119.69(15) . . ?
C7 C12 C11 117.88(16) . . ?
C7 C12 C6 122.47(16) . . ?
C11 C12 C6 119.64(16) . . ?
N1 C13 C14 122.98(15) . . ?
N1 C13 C11 118.05(14) . . ?
C14 C13 C11 118.85(15) . . ?
C13 C14 C4 117.18(16) . . ?
C13 C14 C5 119.77(16) . . ?
C4 C14 C5 122.99(16) . . ?
O16 C15 N17 123.65(17) . . ?
O16 C15 C2 117.50(16) . . ?
N17 C15 C2 118.83(15) . . ?
C15 N17 C21 121.72(15) . . ?
O19 C18 N20 125.30(17) . . ?
O19 C18 C9 119.17(16) . . ?
N20 C18 C9 115.53(15) . . ?
C18 N20 C32 122.82(15) . . ?
N17 C21 C22 113.94(16) . . ?
C23 C22 C21 114.94(16) . . ?
O24 C23 C22 108.37(16) . . ?
C23 O24 C25 111.80(15) . . ?
O24 C25 C26 108.71(15) . . ?
C25 C26 C27 112.34(16) . . ?
C28 C27 C26 114.18(16) . . ?
O29 C28 C27 108.33(15) . . ?
C30 O29 C28 113.27(14) . . ?
O29 C30 C31 112.36(15) . . ?
C32 C31 C30 110.41(15) . . ?
N20 C32 C31 112.94(15) . . ?
C2A N1A Cu1 175.24(16) . . ?
N1A C2A C3A 179.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A Cu1 N1 C2 -52.02(17) . . . . ?
N10 Cu1 N1 C2 -175.42(15) . . . . ?
I1 Cu1 N1 C2 79.52(15) . . . . ?
N1A Cu1 N1 C13 130.98(11) . . . . ?
N10 Cu1 N1 C13 7.57(11) . . . . ?
I1 Cu1 N1 C13 -97.48(10) . . . . ?
C13 N1 C2 C3 2.6(2) . . . . ?
Cu1 N1 C2 C3 -174.20(12) . . . . ?
C13 N1 C2 C15 -171.32(14) . . . . ?
Cu1 N1 C2 C15 11.9(2) . . . . ?
N1 C2 C3 C4 -1.1(3) . . . . ?
C15 C2 C3 C4 172.99(16) . . . . ?
C2 C3 C4 C14 -1.4(3) . . . . ?
C14 C5 C6 C12 0.0(3) . . . . ?
C12 C7 C8 C9 2.2(3) . . . . ?
C7 C8 C9 N10 -1.7(3) . . . . ?
C7 C8 C9 C18 -178.76(16) . . . . ?
C8 C9 N10 C11 -0.5(2) . . . . ?
C18 C9 N10 C11 176.58(14) . . . . ?
C8 C9 N10 Cu1 -179.55(13) . . . . ?
C18 C9 N10 Cu1 -2.5(2) . . . . ?
N1A Cu1 N10 C9 49.20(17) . . . . ?
N1 Cu1 N10 C9 173.06(15) . . . . ?
I1 Cu1 N10 C9 -86.14(15) . . . . ?
N1A Cu1 N10 C11 -129.94(11) . . . . ?
N1 Cu1 N10 C11 -6.08(11) . . . . ?
I1 Cu1 N10 C11 94.72(10) . . . . ?
C9 N10 C11 C12 2.1(2) . . . . ?
Cu1 N10 C11 C12 -178.61(13) . . . . ?
C9 N10 C11 C13 -175.58(15) . . . . ?
Cu1 N10 C11 C13 3.68(18) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C8 C7 C12 C6 178.10(17) . . . . ?
N10 C11 C12 C7 -1.6(2) . . . . ?
C13 C11 C12 C7 176.09(15) . . . . ?
N10 C11 C12 C6 179.62(15) . . . . ?
C13 C11 C12 C6 -2.7(2) . . . . ?
C5 C6 C12 C7 -176.84(17) . . . . ?
C5 C6 C12 C11 1.9(3) . . . . ?
C2 N1 C13 C14 -1.6(2) . . . . ?
Cu1 N1 C13 C14 175.90(13) . . . . ?
C2 N1 C13 C11 174.54(14) . . . . ?
Cu1 N1 C13 C11 -7.99(17) . . . . ?
N10 C11 C13 N1 3.1(2) . . . . ?
C12 C11 C13 N1 -174.68(15) . . . . ?
N10 C11 C13 C14 179.37(14) . . . . ?
C12 C11 C13 C14 1.6(2) . . . . ?
N1 C13 C14 C4 -0.9(2) . . . . ?
C11 C13 C14 C4 -176.97(15) . . . . ?
N1 C13 C14 C5 176.41(15) . . . . ?
C11 C13 C14 C5 0.3(2) . . . . ?
C3 C4 C14 C13 2.4(2) . . . . ?
C3 C4 C14 C5 -174.83(17) . . . . ?
C6 C5 C14 C13 -1.2(3) . . . . ?
C6 C5 C14 C4 175.96(17) . . . . ?
N1 C2 C15 O16 147.77(17) . . . . ?
C3 C2 C15 O16 -26.5(2) . . . . ?
N1 C2 C15 N17 -30.5(2) . . . . ?
C3 C2 C15 N17 155.20(16) . . . . ?
O16 C15 N17 C21 -10.1(3) . . . . ?
C2 C15 N17 C21 168.06(15) . . . . ?
N10 C9 C18 O19 -140.14(17) . . . . ?
C8 C9 C18 O19 37.1(2) . . . . ?
N10 C9 C18 N20 40.4(2) . . . . ?
C8 C9 C18 N20 -142.43(17) . . . . ?
O19 C18 N20 C32 10.4(3) . . . . ?
C9 C18 N20 C32 -170.18(15) . . . . ?
C15 N17 C21 C22 124.65(18) . . . . ?
N17 C21 C22 C23 64.8(2) . . . . ?
C21 C22 C23 O24 57.8(2) . . . . ?
C22 C23 O24 C25 178.25(15) . . . . ?
C23 O24 C25 C26 -175.42(16) . . . . ?
O24 C25 C26 C27 169.01(16) . . . . ?
C25 C26 C27 C28 74.3(2) . . . . ?
C26 C27 C28 O29 70.0(2) . . . . ?
C27 C28 O29 C30 179.81(15) . . . . ?
C28 O29 C30 C31 84.45(19) . . . . ?
O29 C30 C31 C32 59.4(2) . . . . ?
C18 N20 C32 C31 -126.22(18) . . . . ?
C30 C31 C32 N20 -179.02(15) . . . . ?
N10 Cu1 N1A C2A 173.8(19) . . . . ?
N1 Cu1 N1A C2A 72(2) . . . . ?
I1 Cu1 N1A C2A -54(2) . . . . ?
Cu1 N1A C2A C3A -2(27) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.979

_refine_diff_density_max         0.72
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.07

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 824397'
#TrackingRef '- Champness.CIF'

_refine_special_details          
;
There is extensive disorder in the 2,2'-diphenoxypropyl region of the
macrocyclic ligand. The occupancies of the major and minor disorder components
refined to 0.576(7) and 0.424(7), respectively, following the application of
extensive similarity restraints to the geometric parameters and of rigid-bond
restraints to the displacement parameters.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H47 Cu2 I2 N3 O6, C2 H3 N'
_chemical_formula_sum            'C49 H50 Cu2 I2 N4 O6'
_chemical_formula_weight         1171.81

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   7.673(2)
_cell_length_b                   18.734(4)
_cell_length_c                   35.572(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5113(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6794
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      24.9

_exptl_crystal_description       sphenoid
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.05'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            25567
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.20
_reflns_number_total             10188
_reflns_number_gt                8658
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.022P)^2^+12.53P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         10188
_refine_ls_number_parameters     720
_refine_ls_number_restraints     711
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.08
_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 0.74940(10) 0.71880(4) 0.083543(19) 0.03934(18) Uani 1 1 d . . .
Cu2 Cu 0.79464(12) 0.73514(6) 0.15443(2) 0.0554(2) Uani 1 1 d . . .
I1 I 1.00202(7) 0.65222(2) 0.119447(10) 0.04271(10) Uani 1 1 d . . .
I2 I 0.50510(7) 0.77342(2) 0.128016(11) 0.04812(11) Uani 1 1 d . . .
N11 N 0.7061(6) 0.6521(3) 0.03623(12) 0.0337(11) Uani 1 1 d . . .
C12 C 0.7537(8) 0.6861(3) 0.00475(16) 0.0343(13) Uani 1 1 d . . .
C13 C 0.7998(9) 0.6492(4) -0.02798(17) 0.0470(17) Uani 1 1 d . . .
H13 H 0.8332 0.6737 -0.0495 0.056 Uiso 1 1 calc R . .
C14 C 0.7945(10) 0.5760(4) -0.0275(2) 0.054(2) Uani 1 1 d . . .
H14 H 0.8293 0.5502 -0.0486 0.065 Uiso 1 1 calc R . .
C15 C 0.7378(9) 0.5413(4) 0.00390(18) 0.0492(17) Uani 1 1 d . . .
H15 H 0.7276 0.4918 0.0038 0.059 Uiso 1 1 calc R . .
C16 C 0.6949(9) 0.5801(4) 0.03632(16) 0.0394(15) Uani 1 1 d . . .
N21 N 0.7999(6) 0.7938(3) 0.04011(13) 0.0336(11) Uani 1 1 d . . .
C22 C 0.7588(8) 0.7656(3) 0.00604(16) 0.0341(14) Uani 1 1 d . . .
C23 C 0.7194(9) 0.8071(4) -0.02448(19) 0.0486(18) Uani 1 1 d . . .
H23 H 0.6908 0.7859 -0.0473 0.058 Uiso 1 1 calc R . .
C24 C 0.7225(10) 0.8792(4) -0.02118(18) 0.0495(18) Uani 1 1 d . . .
H24 H 0.6925 0.9080 -0.0415 0.059 Uiso 1 1 calc R . .
C25 C 0.7705(9) 0.9091(4) 0.01258(17) 0.0408(15) Uani 1 1 d . . .
H25 H 0.7766 0.9584 0.0149 0.049 Uiso 1 1 calc R . .
C26 C 0.8100(8) 0.8661(3) 0.04330(17) 0.0362(14) Uani 1 1 d . . .
C31 C 0.6280(8) 0.5452(3) 0.07093(17) 0.0355(14) Uani 1 1 d . . .
C32 C 0.6840(8) 0.4768(4) 0.08209(18) 0.0416(15) Uani 1 1 d . . .
H32 H 0.7626 0.4514 0.0673 0.050 Uiso 1 1 calc R . .
C33 C 0.6203(9) 0.4472(4) 0.1156(2) 0.0475(17) Uani 1 1 d . . .
H33 H 0.6573 0.4020 0.1230 0.057 Uiso 1 1 calc R . .
C34 C 0.5051(10) 0.4837(3) 0.13750(15) 0.0368(12) Uani 1 1 d . . .
C35 C 0.4458(8) 0.5507(3) 0.12528(19) 0.0432(16) Uani 1 1 d . . .
H35 H 0.3634 0.5749 0.1396 0.052 Uiso 1 1 calc R . .
C36 C 0.5059(10) 0.5808(3) 0.09314(16) 0.0403(13) Uani 1 1 d . . .
H36 H 0.4654 0.6255 0.0859 0.048 Uiso 1 1 calc R . .
C41 C 0.8696(8) 0.8959(4) 0.07916(17) 0.0381(15) Uani 1 1 d . . .
C42 C 0.8098(9) 0.9619(4) 0.09230(17) 0.0419(16) Uani 1 1 d . . .
H42 H 0.7277 0.9870 0.0784 0.050 Uiso 1 1 calc R . .
C43 C 0.8714(8) 0.9904(4) 0.12590(18) 0.0440(16) Uani 1 1 d . . .
H43 H 0.8320 1.0347 0.1341 0.053 Uiso 1 1 calc R . .
C44 C 0.9896(10) 0.9532(3) 0.14675(15) 0.0399(13) Uani 1 1 d . . .
C45 C 1.0499(7) 0.8884(3) 0.13435(16) 0.0369(15) Uani 1 1 d . . .
H45 H 1.1298 0.8634 0.1489 0.044 Uiso 1 1 calc R . .
C46 C 0.9948(11) 0.8595(3) 0.10080(15) 0.0394(12) Uani 1 1 d . . .
H46 H 1.0400 0.8162 0.0925 0.047 Uiso 1 1 calc R . .
O51 O 0.4397(6) 0.4618(3) 0.17105(13) 0.0466(12) Uani 1 1 d . . .
C52 C 0.4830(12) 0.3918(3) 0.18433(18) 0.0515(17) Uani 1 1 d . . .
H52A H 0.6080 0.3877 0.1878 0.062 Uiso 1 1 calc R . .
H52B H 0.4466 0.3561 0.1662 0.062 Uiso 1 1 calc R . .
C53 C 0.3909(10) 0.3803(4) 0.2209(2) 0.056(2) Uani 1 1 d . . .
H53A H 0.2688 0.3929 0.2184 0.067 Uiso 1 1 calc R . .
H53B H 0.3979 0.3303 0.2280 0.067 Uiso 1 1 calc R . .
O54 O 0.4700(6) 0.4236(3) 0.24947(12) 0.0491(12) Uani 1 1 d . . .
C55 C 0.3844(9) 0.4134(4) 0.2849(2) 0.0521(19) Uani 1 1 d . C .
H55A H 0.3764 0.3627 0.2902 0.062 Uiso 1 1 calc R . .
H55B H 0.2669 0.4323 0.2835 0.062 Uiso 1 1 calc R . .
C56 C 0.4808(12) 0.4496(3) 0.31579(19) 0.0516(17) Uani 1 1 d D . .
H56A H 0.4427 0.4312 0.3399 0.062 Uiso 1 1 calc R A 1
H56B H 0.6048 0.4408 0.3133 0.062 Uiso 1 1 calc R A 1
O61 O 1.0560(6) 0.9750(3) 0.18068(12) 0.0500(13) Uani 1 1 d . . .
C62 C 1.0171(12) 1.0457(3) 0.19333(18) 0.0502(17) Uani 1 1 d . . .
H62A H 0.8926 1.0510 0.1972 0.060 Uiso 1 1 calc R . .
H62B H 1.0546 1.0804 0.1748 0.060 Uiso 1 1 calc R . .
C63 C 1.1120(10) 1.0569(4) 0.22938(18) 0.0500(19) Uani 1 1 d . . .
H63A H 1.2332 1.0434 0.2263 0.060 Uiso 1 1 calc R . .
H63B H 1.1080 1.1070 0.2361 0.060 Uiso 1 1 calc R . .
O64 O 1.0357(6) 1.0154(2) 0.25859(11) 0.0448(12) Uani 1 1 d . . .
C65 C 1.1249(9) 1.0242(4) 0.29339(19) 0.0484(18) Uani 1 1 d . C .
H65A H 1.1326 1.0746 0.2994 0.058 Uiso 1 1 calc R . .
H65B H 1.2425 1.0057 0.2911 0.058 Uiso 1 1 calc R . .
C66 C 1.0329(9) 0.9861(3) 0.32433(18) 0.0472(18) Uani 1 1 d D . .
H66A H 1.0712 1.0053 0.3483 0.057 Uiso 1 1 calc R B 1
H66B H 0.9086 0.9947 0.3221 0.057 Uiso 1 1 calc R B 1
O57 O 0.446(5) 0.5248(3) 0.3136(7) 0.053(3) Uani 0.576(7) 1 d PD C 1
O67 O 1.065(2) 0.9106(3) 0.3236(3) 0.039(3) Uani 0.576(7) 1 d PD C 1
C71 C 0.518(4) 0.5662(8) 0.3416(7) 0.0626(12) Uani 0.576(7) 1 d PDU C 1
C72 C 0.623(4) 0.5414(7) 0.3703(6) 0.0622(13) Uani 0.576(7) 1 d PDU C 1
H72 H 0.6561 0.4937 0.3714 0.075 Uiso 0.576(7) 1 calc PR C 1
C73 C 0.6769(19) 0.5902(7) 0.3975(4) 0.0634(13) Uani 0.576(7) 1 d PDU C 1
H73 H 0.7439 0.5735 0.4175 0.076 Uiso 0.576(7) 1 calc PR C 1
C74 C 0.6363(19) 0.6618(6) 0.3964(3) 0.0651(12) Uani 0.576(7) 1 d PDU C 1
C75 C 0.523(2) 0.6825(6) 0.3679(3) 0.0650(13) Uani 0.576(7) 1 d PDU C 1
H75 H 0.4912 0.7303 0.3665 0.078 Uiso 0.576(7) 1 calc PR C 1
C76 C 0.4562(18) 0.6356(8) 0.3417(4) 0.0638(13) Uani 0.576(7) 1 d PDU C 1
H76 H 0.3719 0.6503 0.3246 0.077 Uiso 0.576(7) 1 calc PR C 1
C81 C 0.980(2) 0.8692(6) 0.3497(5) 0.0581(13) Uani 0.576(7) 1 d PDU C 1
C82 C 1.006(2) 0.7964(6) 0.3458(4) 0.0602(13) Uani 0.576(7) 1 d PDU C 1
H82 H 1.0831 0.7788 0.3278 0.072 Uiso 0.576(7) 1 calc PR C 1
C83 C 0.9167(19) 0.7504(6) 0.3691(4) 0.0625(13) Uani 0.576(7) 1 d PDU C 1
H83 H 0.9300 0.7016 0.3653 0.075 Uiso 0.576(7) 1 calc PR C 1
C84 C 0.8072(19) 0.7729(6) 0.3981(3) 0.0635(12) Uani 0.576(7) 1 d PDU C 1
C85 C 0.7945(19) 0.8463(7) 0.4019(4) 0.0606(13) Uani 0.576(7) 1 d PDU C 1
H85 H 0.7255 0.8640 0.4212 0.073 Uiso 0.576(7) 1 calc PR C 1
C86 C 0.877(2) 0.8948(6) 0.3788(5) 0.0587(13) Uani 0.576(7) 1 d PDU C 1
H86 H 0.8648 0.9436 0.3827 0.070 Uiso 0.576(7) 1 calc PR C 1
C91 C 0.7186(14) 0.7166(5) 0.4233(3) 0.0679(12) Uani 0.576(7) 1 d PDU C 1
C92 C 0.572(2) 0.7531(8) 0.4442(4) 0.076(2) Uani 0.576(7) 1 d PDU C 1
H92A H 0.5022 0.7799 0.4267 0.114 Uiso 0.576(7) 1 calc PR C 1
H92B H 0.6196 0.7848 0.4627 0.114 Uiso 0.576(7) 1 calc PR C 1
H92C H 0.5006 0.7179 0.4563 0.114 Uiso 0.576(7) 1 calc PR C 1
C93 C 0.852(2) 0.6850(9) 0.4498(4) 0.0740(19) Uani 0.576(7) 1 d PDU C 1
H93A H 0.7945 0.6549 0.4678 0.111 Uiso 0.576(7) 1 calc PR C 1
H93B H 0.9119 0.7227 0.4627 0.111 Uiso 0.576(7) 1 calc PR C 1
H93C H 0.9346 0.6572 0.4357 0.111 Uiso 0.576(7) 1 calc PR C 1
O57' O 0.463(7) 0.5258(5) 0.3151(10) 0.0626(18) Uiso 0.424(7) 1 d PDU C 2
O67' O 1.057(4) 0.9116(4) 0.3165(5) 0.0579(18) Uiso 0.424(7) 1 d PDU C 2
C71' C 0.533(5) 0.5639(10) 0.3445(9) 0.0626(13) Uani 0.424(7) 1 d PDU C 2
C72' C 0.629(5) 0.5337(8) 0.3731(9) 0.0623(13) Uani 0.424(7) 1 d PDU C 2
H72' H 0.6275 0.4846 0.3768 0.075 Uiso 0.424(7) 1 calc PR C 2
C73' C 0.728(3) 0.5776(9) 0.3965(5) 0.0630(13) Uani 0.424(7) 1 d PDU C 2
H73' H 0.8010 0.5566 0.4143 0.076 Uiso 0.424(7) 1 calc PR C 2
C74' C 0.722(3) 0.6513(8) 0.3943(4) 0.0653(12) Uani 0.424(7) 1 d PDU C 2
C75' C 0.624(3) 0.6782(8) 0.3653(5) 0.0657(13) Uani 0.424(7) 1 d PDU C 2
H75' H 0.6195 0.7276 0.3625 0.079 Uiso 0.424(7) 1 calc PR C 2
C76' C 0.530(3) 0.6373(10) 0.3396(5) 0.0640(13) Uani 0.424(7) 1 d PDU C 2
H76' H 0.4684 0.6583 0.3200 0.077 Uiso 0.424(7) 1 calc PR C 2
C81' C 1.008(4) 0.8664(9) 0.3451(6) 0.0587(13) Uani 0.424(7) 1 d PDU C 2
C82' C 1.073(3) 0.7967(9) 0.3422(5) 0.0595(14) Uani 0.424(7) 1 d PDU C 2
H82' H 1.1520 0.7841 0.3235 0.071 Uiso 0.424(7) 1 calc PR C 2
C83' C 1.016(3) 0.7474(7) 0.3682(4) 0.0615(14) Uani 0.424(7) 1 d PDU C 2
H83' H 1.0568 0.7009 0.3661 0.074 Uiso 0.424(7) 1 calc PR C 2
C84' C 0.902(2) 0.7624(8) 0.3971(5) 0.0632(13) Uani 0.424(7) 1 d PDU C 2
C85' C 0.853(3) 0.8335(8) 0.3999(5) 0.0609(13) Uani 0.424(7) 1 d PDU C 2
H85' H 0.7782 0.8465 0.4194 0.073 Uiso 0.424(7) 1 calc PR C 2
C86' C 0.909(3) 0.8861(8) 0.3755(7) 0.0587(13) Uani 0.424(7) 1 d PDU C 2
H86' H 0.8797 0.9337 0.3796 0.070 Uiso 0.424(7) 1 calc PR C 2
C91' C 0.8241(19) 0.7012(7) 0.4208(4) 0.0671(12) Uani 0.424(7) 1 d PDU C 2
C92' C 0.712(3) 0.7249(11) 0.4535(5) 0.0733(19) Uani 0.424(7) 1 d PDU C 2
H92D H 0.5916 0.7207 0.4469 0.110 Uiso 0.424(7) 1 calc PR C 2
H92E H 0.7384 0.7737 0.4596 0.110 Uiso 0.424(7) 1 calc PR C 2
H92F H 0.7363 0.6953 0.4749 0.110 Uiso 0.424(7) 1 calc PR C 2
C93' C 0.970(3) 0.6631(11) 0.4410(5) 0.075(2) Uani 0.424(7) 1 d PDU C 2
H93D H 0.9247 0.6219 0.4537 0.113 Uiso 0.424(7) 1 calc PR C 2
H93E H 1.0219 0.6948 0.4591 0.113 Uiso 0.424(7) 1 calc PR C 2
H93F H 1.0570 0.6485 0.4232 0.113 Uiso 0.424(7) 1 calc PR C 2
N1A N 0.9063(9) 0.7702(4) 0.20029(17) 0.0662(19) Uani 1 1 d . . .
C2A C 1.0016(14) 0.8003(4) 0.21817(18) 0.0584(18) Uani 1 1 d . . .
C3A C 1.1293(14) 0.8415(5) 0.2391(3) 0.087(3) Uani 1 1 d . . .
H3A1 H 1.2442 0.8300 0.2303 0.130 Uiso 1 1 calc R . .
H3A2 H 1.1204 0.8302 0.2653 0.130 Uiso 1 1 calc R . .
H3A3 H 1.1077 0.8915 0.2355 0.130 Uiso 1 1 calc R . .
N1B N 0.240(3) 0.6952(8) 0.2686(4) 0.213(8) Uani 1 1 d U . .
C2B C 0.312(2) 0.6596(7) 0.2472(3) 0.137(6) Uani 1 1 d U . .
C3B C 0.381(2) 0.6113(7) 0.2217(3) 0.135(5) Uani 1 1 d U . .
H3B1 H 0.2911 0.5957 0.2048 0.203 Uiso 1 1 calc R . .
H3B2 H 0.4270 0.5710 0.2350 0.203 Uiso 1 1 calc R . .
H3B3 H 0.4725 0.6339 0.2077 0.203 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0458(4) 0.0449(4) 0.0274(3) -0.0006(3) -0.0019(3) 0.0031(4)
Cu2 0.0534(5) 0.0706(6) 0.0424(5) -0.0102(4) -0.0078(4) 0.0119(5)
I1 0.0402(2) 0.0461(2) 0.0419(2) 0.00820(16) 0.0001(3) 0.0073(2)
I2 0.0379(2) 0.0574(3) 0.0490(2) -0.01285(18) 0.0000(2) 0.0087(3)
N11 0.034(3) 0.043(3) 0.024(2) 0.003(2) 0.000(2) -0.002(2)
C12 0.030(3) 0.041(4) 0.032(3) -0.004(3) -0.004(3) 0.000(3)
C13 0.052(4) 0.065(5) 0.023(3) -0.006(3) 0.001(3) -0.001(4)
C14 0.058(5) 0.067(5) 0.037(4) -0.017(4) 0.001(3) 0.009(4)
C15 0.062(5) 0.039(4) 0.047(4) -0.010(3) -0.004(4) 0.009(4)
C16 0.049(4) 0.042(4) 0.027(3) -0.003(3) -0.005(3) -0.003(3)
N21 0.031(3) 0.040(3) 0.030(2) -0.001(2) 0.002(2) -0.004(2)
C22 0.030(3) 0.035(4) 0.037(3) 0.001(3) -0.001(3) -0.004(3)
C23 0.046(4) 0.067(5) 0.033(4) 0.001(3) -0.003(3) -0.004(4)
C24 0.055(4) 0.063(5) 0.031(3) 0.010(3) -0.003(3) -0.002(4)
C25 0.047(4) 0.038(4) 0.037(3) 0.002(3) 0.000(3) -0.005(3)
C26 0.032(3) 0.039(4) 0.037(3) 0.000(3) 0.001(3) -0.003(3)
C31 0.040(3) 0.034(4) 0.033(3) -0.004(3) -0.007(3) -0.004(3)
C32 0.036(3) 0.043(4) 0.046(4) -0.008(3) -0.006(3) 0.004(3)
C33 0.051(4) 0.037(4) 0.054(4) 0.010(3) -0.008(3) 0.006(3)
C34 0.033(3) 0.034(3) 0.043(3) 0.006(2) -0.003(4) -0.002(4)
C35 0.041(4) 0.042(4) 0.047(4) 0.007(3) -0.009(3) 0.008(3)
C36 0.032(3) 0.035(3) 0.054(3) 0.001(3) -0.005(4) 0.001(4)
C41 0.035(3) 0.043(4) 0.036(3) 0.001(3) 0.008(3) 0.006(3)
C42 0.046(4) 0.047(4) 0.032(3) 0.003(3) 0.000(3) 0.011(3)
C43 0.050(4) 0.036(4) 0.046(4) -0.005(3) 0.002(3) 0.010(3)
C44 0.035(3) 0.048(3) 0.036(3) -0.007(2) 0.004(3) 0.003(4)
C45 0.038(4) 0.041(4) 0.031(3) 0.004(3) -0.004(2) 0.004(3)
C46 0.044(3) 0.034(3) 0.041(3) -0.002(2) 0.000(4) 0.006(4)
O51 0.045(3) 0.047(3) 0.048(3) 0.013(2) 0.001(2) 0.006(2)
C52 0.053(4) 0.042(4) 0.059(4) 0.011(3) -0.012(4) 0.007(4)
C53 0.054(5) 0.057(5) 0.057(5) 0.019(4) -0.008(4) -0.007(4)
O54 0.039(3) 0.056(3) 0.052(3) 0.015(2) -0.001(2) -0.011(2)
C55 0.042(4) 0.052(5) 0.062(5) 0.016(4) 0.007(3) -0.010(3)
C56 0.053(5) 0.043(4) 0.058(4) 0.013(3) 0.005(4) -0.012(4)
O61 0.054(3) 0.056(3) 0.041(2) -0.018(2) -0.005(2) 0.009(2)
C62 0.055(5) 0.045(4) 0.051(4) -0.015(3) 0.013(4) 0.008(4)
C63 0.055(5) 0.053(5) 0.042(4) -0.019(3) 0.001(3) -0.005(4)
O64 0.041(3) 0.053(3) 0.040(2) -0.012(2) -0.0012(19) -0.004(2)
C65 0.051(4) 0.041(4) 0.053(4) -0.020(3) -0.006(3) 0.001(3)
C66 0.052(5) 0.041(4) 0.049(4) -0.008(3) -0.007(3) 0.003(3)
O57 0.059(10) 0.042(5) 0.060(6) 0.022(4) -0.007(4) -0.013(4)
O67 0.051(5) 0.029(4) 0.039(6) -0.015(3) -0.009(5) 0.006(3)
C71 0.067(2) 0.0576(19) 0.0637(19) 0.0147(17) 0.0133(18) 0.0049(19)
C72 0.068(2) 0.057(2) 0.062(2) 0.0160(19) 0.015(2) 0.005(2)
C73 0.070(2) 0.057(2) 0.062(2) 0.0147(19) 0.015(2) 0.003(2)
C74 0.072(2) 0.058(2) 0.065(2) 0.0127(19) 0.015(2) 0.003(2)
C75 0.070(3) 0.057(2) 0.068(2) 0.016(2) 0.016(2) 0.005(2)
C76 0.068(3) 0.058(2) 0.066(2) 0.0175(19) 0.016(2) 0.006(2)
C81 0.062(2) 0.0538(18) 0.059(2) 0.0027(17) 0.0097(19) 0.0038(19)
C82 0.065(3) 0.054(2) 0.061(2) 0.0030(19) 0.013(2) 0.005(2)
C83 0.068(3) 0.056(2) 0.064(2) 0.004(2) 0.013(2) 0.003(2)
C84 0.070(2) 0.0573(19) 0.063(2) 0.0050(18) 0.013(2) 0.002(2)
C85 0.066(3) 0.056(2) 0.060(2) 0.004(2) 0.011(2) 0.004(2)
C86 0.063(3) 0.055(2) 0.058(2) 0.0042(19) 0.011(2) 0.004(2)
C91 0.076(2) 0.061(2) 0.067(2) 0.0089(19) 0.015(2) 0.001(2)
C92 0.089(4) 0.065(5) 0.073(4) 0.006(4) 0.025(4) -0.003(4)
C93 0.086(4) 0.066(4) 0.069(3) 0.010(3) 0.010(3) -0.001(3)
C71' 0.067(2) 0.0578(19) 0.0636(19) 0.0218(17) 0.0203(18) 0.0104(19)
C72' 0.068(2) 0.057(2) 0.062(2) 0.0162(19) 0.015(2) 0.005(2)
C73' 0.070(3) 0.057(2) 0.062(2) 0.015(2) 0.015(2) 0.004(2)
C74' 0.073(2) 0.058(2) 0.065(2) 0.0124(18) 0.014(2) 0.002(2)
C75' 0.072(3) 0.058(2) 0.067(2) 0.015(2) 0.015(2) 0.004(2)
C76' 0.068(2) 0.057(2) 0.066(2) 0.0170(19) 0.015(2) 0.006(2)
C81' 0.062(2) 0.0547(19) 0.059(2) 0.0085(17) 0.0163(19) 0.0095(19)
C82' 0.064(3) 0.054(2) 0.061(2) 0.003(2) 0.012(2) 0.005(2)
C83' 0.067(3) 0.055(2) 0.063(2) 0.004(2) 0.012(2) 0.003(2)
C84' 0.069(3) 0.057(2) 0.063(2) 0.0049(19) 0.012(2) 0.002(2)
C85' 0.066(3) 0.056(2) 0.060(2) 0.004(2) 0.012(2) 0.003(2)
C86' 0.063(3) 0.055(2) 0.058(2) 0.0041(19) 0.012(2) 0.004(2)
C91' 0.075(3) 0.060(2) 0.066(2) 0.0087(19) 0.013(2) 0.002(2)
C92' 0.085(4) 0.067(4) 0.068(3) 0.009(3) 0.018(3) -0.002(4)
C93' 0.084(5) 0.069(5) 0.073(5) 0.012(4) 0.004(4) 0.001(4)
N1A 0.069(4) 0.089(5) 0.041(3) -0.017(4) -0.010(3) 0.024(4)
C2A 0.078(5) 0.059(4) 0.038(3) -0.005(3) -0.009(5) 0.026(5)
C3A 0.120(9) 0.061(6) 0.080(6) -0.009(5) -0.040(6) -0.002(6)
N1B 0.35(2) 0.163(13) 0.130(10) -0.020(9) -0.012(12) 0.143(14)
C2B 0.234(17) 0.094(9) 0.082(8) -0.004(6) -0.048(9) 0.083(10)
C3B 0.206(15) 0.099(10) 0.102(9) -0.026(7) 0.003(9) 0.030(9)

_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 N11 2.123(5) . ?
Cu1 N21 2.124(5) . ?
Cu1 I1 2.6353(10) . ?
Cu1 I2 2.6577(9) . ?
Cu2 N1A 1.956(6) . ?
Cu2 I1 2.5483(10) . ?
Cu2 I2 2.5165(11) . ?
Cu1 Cu2 2.5636(12) . ?
N11 C12 1.340(7) . ?
N11 C16 1.351(8) . ?
C12 C13 1.400(8) . ?
C12 C22 1.491(9) . ?
C13 C14 1.372(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(9) . ?
C15 H15 0.9300 . ?
C16 C31 1.486(9) . ?
N21 C22 1.359(7) . ?
N21 C26 1.361(8) . ?
C22 C23 1.369(9) . ?
C23 C24 1.357(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(9) . ?
C25 H25 0.9300 . ?
C26 C41 1.466(9) . ?
C31 C36 1.395(9) . ?
C31 C32 1.409(9) . ?
C32 C33 1.404(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(9) . ?
C33 H33 0.9300 . ?
C34 O51 1.358(7) . ?
C34 C35 1.404(8) . ?
C35 C36 1.355(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.399(9) . ?
C41 C46 1.407(9) . ?
C42 C43 1.392(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(9) . ?
C43 H43 0.9300 . ?
C44 O61 1.372(7) . ?
C44 C45 1.372(8) . ?
C45 C46 1.377(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O51 C52 1.434(7) . ?
C52 C53 1.498(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O54 1.434(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O54 C55 1.433(8) . ?
C55 C56 1.489(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O57 1.434(7) . ?
C56 O57' 1.435(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O61 C62 1.429(7) . ?
C62 C63 1.490(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 O64 1.422(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O64 C65 1.424(8) . ?
C65 C66 1.489(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 O67' 1.435(7) . ?
C66 O67 1.436(6) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
O57 C71 1.376(8) . ?
O67 C81 1.375(8) . ?
C71 C72 1.381(12) . ?
C71 C76 1.384(12) . ?
C72 C73 1.395(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.377(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.387(12) . ?
C74 C91 1.539(10) . ?
C75 C76 1.381(12) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.386(11) . ?
C81 C82 1.386(11) . ?
C82 C83 1.380(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.394(12) . ?
C83 H83 0.9300 . ?
C84 C85 1.384(12) . ?
C84 C91 1.543(10) . ?
C85 C86 1.381(11) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C92 1.513(10) . ?
C91 C93 1.513(10) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
O57' C71' 1.376(8) . ?
O67' C81' 1.375(8) . ?
C71' C72' 1.376(13) . ?
C71' C76' 1.386(13) . ?
C72' C73' 1.398(13) . ?
C72' H72' 0.9300 . ?
C73' C74' 1.383(13) . ?
C73' H73' 0.9300 . ?
C74' C75' 1.376(13) . ?
C74' C91' 1.541(10) . ?
C75' C76' 1.391(13) . ?
C75' H75' 0.9300 . ?
C76' H76' 0.9300 . ?
C81' C86' 1.376(12) . ?
C81' C82' 1.402(12) . ?
C82' C83' 1.378(13) . ?
C82' H82' 0.9300 . ?
C83' C84' 1.379(13) . ?
C83' H83' 0.9300 . ?
C84' C85' 1.387(13) . ?
C84' C91' 1.541(10) . ?
C85' C86' 1.381(13) . ?
C85' H85' 0.9300 . ?
C86' H86' 0.9300 . ?
C91' C93' 1.512(10) . ?
C91' C92' 1.512(10) . ?
C92' H92D 0.9600 . ?
C92' H92E 0.9600 . ?
C92' H92F 0.9600 . ?
C93' H93D 0.9600 . ?
C93' H93E 0.9600 . ?
C93' H93F 0.9600 . ?
N1A C2A 1.122(10) . ?
C2A C3A 1.452(12) . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
N1B C2B 1.152(16) . ?
C2B C3B 1.385(16) . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 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
N11 Cu1 N21 80.88(19) . . ?
N11 Cu1 Cu2 150.62(14) . . ?
N21 Cu1 Cu2 127.71(14) . . ?
N11 Cu1 I1 102.74(14) . . ?
N21 Cu1 I1 122.11(14) . . ?
Cu2 Cu1 I1 58.68(3) . . ?
N11 Cu1 I2 126.04(14) . . ?
N21 Cu1 I2 107.87(14) . . ?
Cu2 Cu1 I2 57.59(3) . . ?
I1 Cu1 I2 114.37(3) . . ?
N1A Cu2 I2 127.0(2) . . ?
N1A Cu2 I1 109.80(19) . . ?
I2 Cu2 I1 122.87(4) . . ?
N1A Cu2 Cu1 156.9(2) . . ?
I2 Cu2 Cu1 63.08(3) . . ?
I1 Cu2 Cu1 62.06(3) . . ?
Cu2 I1 Cu1 59.25(3) . . ?
Cu2 I2 Cu1 59.33(3) . . ?
C12 N11 C16 119.7(5) . . ?
C12 N11 Cu1 109.8(4) . . ?
C16 N11 Cu1 126.6(4) . . ?
N11 C12 C13 121.9(6) . . ?
N11 C12 C22 117.2(5) . . ?
C13 C12 C22 120.9(6) . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N11 C16 C15 120.1(6) . . ?
N11 C16 C31 117.6(5) . . ?
C15 C16 C31 122.3(6) . . ?
C22 N21 C26 118.3(5) . . ?
C22 N21 Cu1 110.4(4) . . ?
C26 N21 Cu1 127.4(4) . . ?
N21 C22 C23 122.6(6) . . ?
N21 C22 C12 114.9(6) . . ?
C23 C22 C12 122.4(5) . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.0(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N21 C26 C25 119.9(6) . . ?
N21 C26 C41 118.0(5) . . ?
C25 C26 C41 122.1(6) . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 C16 119.4(6) . . ?
C32 C31 C16 121.9(6) . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O51 C34 C33 126.2(5) . . ?
O51 C34 C35 114.9(6) . . ?
C33 C34 C35 118.9(6) . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 120.5(6) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 118.0(6) . . ?
C42 C41 C26 121.7(6) . . ?
C46 C41 C26 120.3(6) . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 O61 125.0(6) . . ?
C43 C44 C45 120.1(6) . . ?
O61 C44 C45 114.9(6) . . ?
C44 C45 C46 121.5(6) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C34 O51 C52 118.7(5) . . ?
O51 C52 C53 108.0(6) . . ?
O51 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O54 C53 C52 109.5(6) . . ?
O54 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
O54 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C55 O54 C53 110.6(5) . . ?
O54 C55 C56 111.1(6) . . ?
O54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
O54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
O57 C56 O57' 5(3) . . ?
O57 C56 C55 108.4(7) . . ?
O57' C56 C55 113.1(10) . . ?
O57 C56 H56A 110.0 . . ?
O57' C56 H56A 109.8 . . ?
C55 C56 H56A 110.0 . . ?
O57 C56 H56B 110.0 . . ?
O57' C56 H56B 105.3 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C44 O61 C62 118.4(5) . . ?
O61 C62 C63 107.5(6) . . ?
O61 C62 H62A 110.2 . . ?
C63 C62 H62A 110.2 . . ?
O61 C62 H62B 110.2 . . ?
C63 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
O64 C63 C62 110.6(6) . . ?
O64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
O64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 O64 C65 112.0(5) . . ?
O64 C65 C66 111.1(6) . . ?
O64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
O64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
O67' C66 O67 10.4(12) . . ?
O67' C66 C65 105.2(8) . . ?
O67 C66 C65 112.2(6) . . ?
O67' C66 H66A 119.4 . . ?
O67 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
O67' C66 H66B 105.7 . . ?
O67 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C71 O57 C56 116.2(10) . . ?
C81 O67 C66 117.6(9) . . ?
O57 C71 C72 125.2(12) . . ?
O57 C71 C76 113.4(13) . . ?
C72 C71 C76 120.9(11) . . ?
C71 C72 C73 117.8(10) . . ?
C71 C72 H72 121.1 . . ?
C73 C72 H72 121.1 . . ?
C74 C73 C72 123.4(10) . . ?
C74 C73 H73 118.3 . . ?
C72 C73 H73 118.3 . . ?
C73 C74 C75 115.8(10) . . ?
C73 C74 C91 122.6(11) . . ?
C75 C74 C91 121.5(10) . . ?
C76 C75 C74 123.2(10) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C75 C76 C71 118.1(10) . . ?
C75 C76 H76 120.9 . . ?
C71 C76 H76 120.9 . . ?
O67 C81 C86 125.2(10) . . ?
O67 C81 C82 114.8(9) . . ?
C86 C81 C82 119.9(9) . . ?
C83 C82 C81 118.8(9) . . ?
C83 C82 H82 120.6 . . ?
C81 C82 H82 120.6 . . ?
C82 C83 C84 123.8(10) . . ?
C82 C83 H83 118.1 . . ?
C84 C83 H83 118.1 . . ?
C85 C84 C83 114.5(9) . . ?
C85 C84 C91 126.3(10) . . ?
C83 C84 C91 119.2(10) . . ?
C86 C85 C84 124.3(10) . . ?
C86 C85 H85 117.9 . . ?
C84 C85 H85 117.9 . . ?
C85 C86 C81 118.5(9) . . ?
C85 C86 H86 120.7 . . ?
C81 C86 H86 120.7 . . ?
C92 C91 C93 112.0(11) . . ?
C92 C91 C74 107.6(10) . . ?
C93 C91 C74 113.8(10) . . ?
C92 C91 C84 107.7(9) . . ?
C93 C91 C84 109.3(10) . . ?
C74 C91 C84 106.1(10) . . ?
C71' O57' C56 117.7(14) . . ?
C81' O67' C66 114.9(12) . . ?
C72' C71' O57' 123.9(16) . . ?
C72' C71' C76' 120.5(12) . . ?
O57' C71' C76' 114.4(16) . . ?
C71' C72' C73' 119.4(11) . . ?
C71' C72' H72' 120.3 . . ?
C73' C72' H72' 120.3 . . ?
C74' C73' C72' 122.3(11) . . ?
C74' C73' H73' 118.8 . . ?
C72' C73' H73' 118.8 . . ?
C75' C74' C73' 115.3(11) . . ?
C75' C74' C91' 121.0(13) . . ?
C73' C74' C91' 123.6(13) . . ?
C74' C75' C76' 125.0(11) . . ?
C74' C75' H75' 117.5 . . ?
C76' C75' H75' 117.5 . . ?
C71' C76' C75' 117.2(11) . . ?
C71' C76' H76' 121.4 . . ?
C75' C76' H76' 121.4 . . ?
O67' C81' C86' 124.6(14) . . ?
O67' C81' C82' 115.1(12) . . ?
C86' C81' C82' 120.3(11) . . ?
C83' C82' C81' 117.5(10) . . ?
C83' C82' H82' 121.2 . . ?
C81' C82' H82' 121.2 . . ?
C82' C83' C84' 124.5(11) . . ?
C82' C83' H83' 117.7 . . ?
C84' C83' H83' 117.7 . . ?
C83' C84' C85' 114.8(11) . . ?
C83' C84' C91' 120.1(12) . . ?
C85' C84' C91' 124.8(13) . . ?
C86' C85' C84' 123.8(11) . . ?
C86' C85' H85' 118.1 . . ?
C84' C85' H85' 118.1 . . ?
C81' C86' C85' 118.4(11) . . ?
C81' C86' H86' 120.8 . . ?
C85' C86' H86' 120.8 . . ?
C93' C91' C92' 101.1(14) . . ?
C93' C91' C74' 112.4(13) . . ?
C92' C91' C74' 111.2(14) . . ?
C93' C91' C84' 109.0(13) . . ?
C92' C91' C84' 114.9(12) . . ?
C74' C91' C84' 108.2(13) . . ?
C91' C92' H92D 109.5 . . ?
C91' C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
C91' C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C91' C93' H93D 109.5 . . ?
C91' C93' H93E 109.5 . . ?
H93D C93' H93E 109.5 . . ?
C91' C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 109.5 . . ?
C2A N1A Cu2 158.0(7) . . ?
N1A C2A C3A 176.3(9) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
N1B C2B C3B 173(2) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990

_refine_diff_density_max         0.67
_refine_diff_density_min         -0.77
_refine_diff_density_rms         0.09

#===END of CIF