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

#######################################################################
#
#                 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
#  disseminated in any form, whether machine-readable or not,
#  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 
#  to carry out CIF format checking respectively.
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data_cu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 Cu3 I2 N6, C3 H7 N O'
_chemical_formula_sum            'C17 H23 Cu3 I2 N7 O'
_chemical_formula_weight         785.84

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                   8.7985(8)
_cell_length_b                   11.4531(11)
_cell_length_c                   12.7944(12)
_cell_angle_alpha                82.911(8)
_cell_angle_beta                 70.969(8)
_cell_angle_gamma                88.819(8)
_cell_volume                     1209.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1291
_cell_measurement_theta_min      2.9631
_cell_measurement_theta_max      28.0348

_exptl_crystal_description       cuboid
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9941
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4245
_reflns_number_gt                2114
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+2.5141P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4245
_refine_ls_number_parameters     273
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
I1 I 0.62106(13) -0.02391(12) 0.63086(10) 0.0727(4) Uani 1 1 d . . .
I2 I 0.84833(15) 0.33682(12) 1.03939(9) 0.0784(5) Uani 1 1 d . . .
Cu1 Cu 0.5311(2) 0.10753(19) 0.48513(17) 0.0650(6) Uani 1 1 d . . .
Cu2 Cu 0.80311(19) 0.59003(16) 0.47905(13) 0.0437(5) Uani 1 1 d . . .
Cu3 Cu 0.9678(2) 0.5202(2) 0.90851(15) 0.0647(6) Uani 1 1 d . . .
O1 O 0.6322(19) 0.2922(17) 0.7950(15) 0.143(6) Uani 1 1 d DU . .
N1 N 0.5856(13) 0.2753(12) 0.4588(10) 0.054(4) Uani 1 1 d . . .
N2 N 0.6976(13) 0.4444(11) 0.4691(9) 0.047(3) Uani 1 1 d . . .
N3 N 0.7641(16) 0.6416(12) 0.3382(10) 0.060(4) Uani 1 1 d . . .
N4 N 0.9102(13) 0.7449(11) 0.4429(9) 0.048(3) Uani 1 1 d . . .
N5 N 0.8658(12) 0.5847(11) 0.6134(9) 0.043(3) Uani 1 1 d . . .
N6 N 0.9368(13) 0.5764(12) 0.7669(9) 0.050(3) Uani 1 1 d . . .
N7 N 0.4848(17) 0.2446(18) 0.9707(15) 0.097(5) Uani 1 1 d DU . .
C1 C 0.6524(16) 0.3377(14) 0.5164(12) 0.050(4) Uani 1 1 d . . .
H1 H 0.6650 0.3072 0.5838 0.060 Uiso 1 1 calc R . .
C2 C 0.5866(18) 0.3495(15) 0.3689(13) 0.059(5) Uani 1 1 d . . .
H2 H 0.5482 0.3315 0.3130 0.071 Uiso 1 1 calc R . .
C3 C 0.6531(17) 0.4568(16) 0.3718(13) 0.057(4) Uani 1 1 d . . .
C4 C 0.6931(18) 0.5662(15) 0.3027(12) 0.060(5) Uani 1 1 d . . .
H4 H 0.6696 0.5821 0.2367 0.072 Uiso 1 1 calc R . .
C5 C 0.837(3) 0.7492(11) 0.2803(15) 0.139(12) Uani 1 1 d D . .
H5 H 0.9421 0.7219 0.2368 0.166 Uiso 1 1 calc R . .
C6 C 0.7867(17) 0.8161(12) 0.1888(10) 0.066(5) Uani 1 1 d D . .
H6A H 0.7988 0.7657 0.1310 0.080 Uiso 1 1 calc R . .
H6B H 0.6734 0.8336 0.2186 0.080 Uiso 1 1 calc R . .
C7 C 0.878(3) 0.9283(13) 0.1370(12) 0.117(9) Uani 1 1 d D . .
H7A H 0.9735 0.9100 0.0779 0.141 Uiso 1 1 calc R . .
H7B H 0.8122 0.9776 0.1023 0.141 Uiso 1 1 calc R . .
C8 C 0.929(3) 0.9986(12) 0.2099(16) 0.162(14) Uani 1 1 d D . .
H8A H 0.8405 1.0488 0.2437 0.194 Uiso 1 1 calc R . .
H8B H 1.0181 1.0495 0.1637 0.194 Uiso 1 1 calc R . .
C9 C 0.9779(17) 0.9303(11) 0.3014(11) 0.063(5) Uani 1 1 d D . .
H9A H 1.0906 0.9114 0.2712 0.076 Uiso 1 1 calc R . .
H9B H 0.9679 0.9806 0.3588 0.076 Uiso 1 1 calc R . .
C10 C 0.885(3) 0.8194(13) 0.3540(12) 0.116(10) Uani 1 1 d D . .
H10 H 0.7805 0.8517 0.3930 0.139 Uiso 1 1 calc R . .
C11 C 0.9666(17) 0.7729(14) 0.5160(12) 0.058(4) Uani 1 1 d . . .
H11 H 1.0188 0.8450 0.5075 0.069 Uiso 1 1 calc R . .
C12 C 0.9469(15) 0.6906(13) 0.6102(10) 0.038(4) Uani 1 1 d . . .
C13 C 0.9897(17) 0.6812(15) 0.7042(11) 0.054(4) Uani 1 1 d . . .
H13 H 1.0468 0.7383 0.7226 0.064 Uiso 1 1 calc R . .
C14 C 0.8654(16) 0.5189(14) 0.7078(12) 0.049(4) Uani 1 1 d . . .
H14 H 0.8216 0.4431 0.7302 0.059 Uiso 1 1 calc R . .
C15 C 0.589(2) 0.213(2) 0.8759(16) 0.163(12) Uani 1 1 d DU . .
H15 H 0.6258 0.1363 0.8707 0.196 Uiso 1 1 calc R . .
C16 C 0.430(4) 0.364(2) 0.975(3) 0.225(17) Uani 1 1 d DU . .
H16A H 0.4774 0.4092 0.9039 0.337 Uiso 1 1 calc R . .
H16B H 0.4613 0.3980 1.0304 0.337 Uiso 1 1 calc R . .
H16C H 0.3150 0.3643 0.9948 0.337 Uiso 1 1 calc R . .
C17 C 0.413(3) 0.175(3) 1.077(2) 0.252(19) Uani 1 1 d DU . .
H17A H 0.3994 0.2230 1.1357 0.377 Uiso 1 1 calc R . .
H17B H 0.4819 0.1107 1.0854 0.377 Uiso 1 1 calc R . .
H17C H 0.3103 0.1444 1.0810 0.377 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
I1 0.0774(8) 0.0744(10) 0.0781(8) -0.0181(7) -0.0379(6) -0.0052(6)
I2 0.1031(9) 0.0775(10) 0.0648(8) -0.0022(7) -0.0424(7) -0.0206(7)
Cu1 0.0652(13) 0.0497(15) 0.0739(14) -0.0131(11) -0.0109(10) -0.0194(11)
Cu2 0.0553(10) 0.0402(12) 0.0401(10) -0.0022(9) -0.0218(8) -0.0093(8)
Cu3 0.0785(13) 0.0781(17) 0.0452(11) -0.0061(11) -0.0316(10) 0.0070(11)
O1 0.157(9) 0.140(10) 0.137(9) -0.006(8) -0.058(8) -0.042(8)
N1 0.058(7) 0.050(9) 0.056(8) -0.020(7) -0.013(6) -0.026(7)
N2 0.067(8) 0.034(9) 0.043(7) -0.013(6) -0.019(6) -0.014(6)
N3 0.103(10) 0.036(9) 0.053(8) 0.004(7) -0.044(7) -0.020(8)
N4 0.062(7) 0.046(9) 0.046(7) 0.010(6) -0.034(6) -0.017(6)
N5 0.045(6) 0.043(8) 0.044(7) 0.003(6) -0.021(5) -0.006(6)
N6 0.060(7) 0.054(10) 0.041(7) -0.011(7) -0.022(6) -0.005(7)
N7 0.088(8) 0.111(10) 0.097(9) -0.014(8) -0.034(7) -0.013(7)
C1 0.059(9) 0.039(11) 0.047(9) 0.003(8) -0.011(7) -0.014(8)
C2 0.077(11) 0.060(13) 0.056(10) -0.019(10) -0.038(9) -0.006(9)
C3 0.060(10) 0.057(13) 0.059(10) -0.007(9) -0.028(8) -0.001(9)
C4 0.080(11) 0.059(13) 0.049(10) 0.010(9) -0.035(8) -0.015(9)
C5 0.28(3) 0.073(17) 0.106(17) 0.052(14) -0.14(2) -0.08(2)
C6 0.069(10) 0.077(15) 0.055(10) 0.004(10) -0.027(8) -0.005(10)
C7 0.22(3) 0.068(17) 0.070(14) 0.034(13) -0.070(16) -0.030(17)
C8 0.26(3) 0.11(2) 0.17(2) 0.09(2) -0.17(3) -0.09(2)
C9 0.081(11) 0.036(11) 0.071(11) 0.015(9) -0.028(9) -0.018(9)
C10 0.19(2) 0.093(18) 0.104(15) 0.061(14) -0.119(16) -0.088(16)
C11 0.067(10) 0.043(11) 0.067(11) -0.006(9) -0.026(9) -0.019(8)
C12 0.052(8) 0.045(10) 0.022(7) 0.001(7) -0.018(6) -0.014(7)
C13 0.072(10) 0.049(12) 0.042(9) -0.009(8) -0.021(8) -0.025(9)
C14 0.057(9) 0.044(11) 0.053(10) -0.011(8) -0.025(7) -0.007(8)
C15 0.167(14) 0.169(15) 0.160(14) -0.034(10) -0.058(10) -0.004(9)
C16 0.221(18) 0.228(19) 0.236(19) -0.036(10) -0.085(11) 0.009(10)
C17 0.25(2) 0.26(2) 0.24(2) -0.020(10) -0.083(12) -0.004(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
I1 Cu1 2.567(3) . ?
I1 Cu1 2.571(2) 2_656 ?
I2 Cu3 2.529(2) . ?
I2 Cu3 2.612(2) 2_767 ?
Cu1 N1 1.952(12) . ?
Cu1 Cu1 2.490(4) 2_656 ?
Cu1 I1 2.571(2) 2_656 ?
Cu2 N4 1.957(11) . ?
Cu2 N3 1.961(11) . ?
Cu2 N5 1.963(10) . ?
Cu2 N2 1.963(11) . ?
Cu3 N6 1.949(11) . ?
Cu3 Cu3 2.570(3) 2_767 ?
Cu3 I2 2.612(2) 2_767 ?
O1 C15 1.253(10) . ?
N1 C2 1.341(19) . ?
N1 C1 1.352(17) . ?
N2 C1 1.303(17) . ?
N2 C3 1.413(17) . ?
N3 C4 1.283(17) . ?
N3 C5 1.405(16) . ?
N4 C11 1.268(16) . ?
N4 C10 1.411(14) . ?
N5 C14 1.342(16) . ?
N5 C12 1.410(17) . ?
N6 C13 1.357(18) . ?
N6 C14 1.360(16) . ?
N7 C15 1.346(10) . ?
N7 C17 1.442(10) . ?
N7 C16 1.443(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(2) . ?
C4 H4 0.9300 . ?
C5 C10 1.474(9) . ?
C5 C6 1.501(9) . ?
C5 H5 0.9800 . ?
C6 C7 1.490(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.480(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.503(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.488(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C11 C12 1.400(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(16) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
Cu1 I1 Cu1 57.97(8) . 2_656 ?
Cu3 I2 Cu3 59.95(7) . 2_767 ?
N1 Cu1 Cu1 178.4(4) . 2_656 ?
N1 Cu1 I1 118.8(4) . . ?
Cu1 Cu1 I1 61.10(9) 2_656 . ?
N1 Cu1 I1 119.1(4) . 2_656 ?
Cu1 Cu1 I1 60.94(8) 2_656 2_656 ?
I1 Cu1 I1 122.03(8) . 2_656 ?
N4 Cu2 N3 80.6(5) . . ?
N4 Cu2 N5 83.1(4) . . ?
N3 Cu2 N5 163.6(5) . . ?
N4 Cu2 N2 162.9(4) . . ?
N3 Cu2 N2 82.8(5) . . ?
N5 Cu2 N2 113.6(5) . . ?
N6 Cu3 I2 127.9(4) . . ?
N6 Cu3 Cu3 170.4(4) . 2_767 ?
I2 Cu3 Cu3 61.63(9) . 2_767 ?
N6 Cu3 I2 112.0(4) . 2_767 ?
I2 Cu3 I2 120.05(7) . 2_767 ?
Cu3 Cu3 I2 58.42(8) 2_767 2_767 ?
C2 N1 C1 104.9(12) . . ?
C2 N1 Cu1 126.1(9) . . ?
C1 N1 Cu1 128.3(11) . . ?
C1 N2 C3 105.1(11) . . ?
C1 N2 Cu2 145.0(10) . . ?
C3 N2 Cu2 109.9(10) . . ?
C4 N3 C5 127.1(12) . . ?
C4 N3 Cu2 115.9(10) . . ?
C5 N3 Cu2 116.3(8) . . ?
C11 N4 C10 127.7(12) . . ?
C11 N4 Cu2 114.5(9) . . ?
C10 N4 Cu2 116.3(7) . . ?
C14 N5 C12 105.7(10) . . ?
C14 N5 Cu2 145.1(10) . . ?
C12 N5 Cu2 109.2(8) . . ?
C13 N6 C14 105.6(11) . . ?
C13 N6 Cu3 126.2(9) . . ?
C14 N6 Cu3 128.2(11) . . ?
C15 N7 C17 129(3) . . ?
C15 N7 C16 120(2) . . ?
C17 N7 C16 110(3) . . ?
N2 C1 N1 114.1(13) . . ?
N2 C1 H1 123.0 . . ?
N1 C1 H1 123.0 . . ?
N1 C2 C3 109.8(12) . . ?
N1 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
C2 C3 N2 106.1(13) . . ?
C2 C3 C4 137.4(14) . . ?
N2 C3 C4 116.4(13) . . ?
N3 C4 C3 115.1(13) . . ?
N3 C4 H4 122.5 . . ?
C3 C4 H4 122.5 . . ?
N3 C5 C10 111.2(10) . . ?
N3 C5 C6 122.8(11) . . ?
C10 C5 C6 116.8(9) . . ?
N3 C5 H5 100.2 . . ?
C10 C5 H5 100.2 . . ?
C6 C5 H5 100.2 . . ?
C7 C6 C5 115.1(8) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 117.8(8) . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 C9 116.3(9) . . ?
C7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C8 115.4(8) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
N4 C10 C5 110.2(10) . . ?
N4 C10 C9 123.9(10) . . ?
C5 C10 C9 117.1(8) . . ?
N4 C10 H10 100.0 . . ?
C5 C10 H10 100.0 . . ?
C9 C10 H10 100.0 . . ?
N4 C11 C12 117.1(13) . . ?
N4 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C13 C12 C11 137.2(13) . . ?
C13 C12 N5 106.7(12) . . ?
C11 C12 N5 116.1(10) . . ?
N6 C13 C12 110.2(12) . . ?
N6 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
N5 C14 N6 111.9(13) . . ?
N5 C14 H14 124.1 . . ?
N6 C14 H14 124.1 . . ?
O1 C15 N7 116(2) . . ?
O1 C15 H15 122.0 . . ?
N7 C15 H15 122.0 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cu1 I1 Cu1 N1 -178.2(4) 2_656 . . . ?
Cu1 I1 Cu1 I1 0.0 2_656 . . 2_656 ?
Cu3 I2 Cu3 N6 -178.3(5) 2_767 . . . ?
Cu3 I2 Cu3 I2 0.0 2_767 . . 2_767 ?
Cu1 Cu1 N1 C2 75(15) 2_656 . . . ?
I1 Cu1 N1 C2 161.4(11) . . . . ?
I1 Cu1 N1 C2 -16.9(14) 2_656 . . . ?
Cu1 Cu1 N1 C1 -94(15) 2_656 . . . ?
I1 Cu1 N1 C1 -7.8(14) . . . . ?
I1 Cu1 N1 C1 174.0(11) 2_656 . . . ?
N4 Cu2 N2 C1 165.3(17) . . . . ?
N3 Cu2 N2 C1 178.3(19) . . . . ?
N5 Cu2 N2 C1 -3(2) . . . . ?
N4 Cu2 N2 C3 -14(2) . . . . ?
N3 Cu2 N2 C3 -0.4(10) . . . . ?
N5 Cu2 N2 C3 178.6(9) . . . . ?
N4 Cu2 N3 C4 176.2(14) . . . . ?
N5 Cu2 N3 C4 -176.7(15) . . . . ?
N2 Cu2 N3 C4 0.1(13) . . . . ?
N4 Cu2 N3 C5 5.0(15) . . . . ?
N5 Cu2 N3 C5 12(3) . . . . ?
N2 Cu2 N3 C5 -171.1(16) . . . . ?
N3 Cu2 N4 C11 177.1(12) . . . . ?
N5 Cu2 N4 C11 -0.9(11) . . . . ?
N2 Cu2 N4 C11 -169.7(15) . . . . ?
N3 Cu2 N4 C10 10.3(14) . . . . ?
N5 Cu2 N4 C10 -167.7(14) . . . . ?
N2 Cu2 N4 C10 23(3) . . . . ?
N4 Cu2 N5 C14 -177.3(18) . . . . ?
N3 Cu2 N5 C14 175.7(18) . . . . ?
N2 Cu2 N5 C14 -0.8(19) . . . . ?
N4 Cu2 N5 C12 0.8(9) . . . . ?
N3 Cu2 N5 C12 -6(2) . . . . ?
N2 Cu2 N5 C12 177.3(9) . . . . ?
I2 Cu3 N6 C13 172.9(10) . . . . ?
Cu3 Cu3 N6 C13 2(3) 2_767 . . . ?
I2 Cu3 N6 C13 -5.5(13) 2_767 . . . ?
I2 Cu3 N6 C14 -10.2(15) . . . . ?
Cu3 Cu3 N6 C14 178.9(16) 2_767 . . . ?
I2 Cu3 N6 C14 171.4(11) 2_767 . . . ?
C3 N2 C1 N1 1.8(17) . . . . ?
Cu2 N2 C1 N1 -177.0(13) . . . . ?
C2 N1 C1 N2 -1.1(18) . . . . ?
Cu1 N1 C1 N2 169.9(10) . . . . ?
C1 N1 C2 C3 -0.2(18) . . . . ?
Cu1 N1 C2 C3 -171.4(10) . . . . ?
N1 C2 C3 N2 1.2(18) . . . . ?
N1 C2 C3 C4 177.0(18) . . . . ?
C1 N2 C3 C2 -1.8(17) . . . . ?
Cu2 N2 C3 C2 177.5(10) . . . . ?
C1 N2 C3 C4 -178.6(14) . . . . ?
Cu2 N2 C3 C4 0.7(17) . . . . ?
C5 N3 C4 C3 170.4(19) . . . . ?
Cu2 N3 C4 C3 0(2) . . . . ?
C2 C3 C4 N3 -176.1(19) . . . . ?
N2 C3 C4 N3 -1(2) . . . . ?
C4 N3 C5 C10 171.7(19) . . . . ?
Cu2 N3 C5 C10 -18(2) . . . . ?
C4 N3 C5 C6 26(3) . . . . ?
Cu2 N3 C5 C6 -163.8(15) . . . . ?
N3 C5 C6 C7 -180(2) . . . . ?
C10 C5 C6 C7 36(3) . . . . ?
C5 C6 C7 C8 -36(3) . . . . ?
C6 C7 C8 C9 36(3) . . . . ?
C7 C8 C9 C10 -36(3) . . . . ?
C11 N4 C10 C5 172.8(17) . . . . ?
Cu2 N4 C10 C5 -22(2) . . . . ?
C11 N4 C10 C9 27(3) . . . . ?
Cu2 N4 C10 C9 -168.6(14) . . . . ?
N3 C5 C10 N4 25(3) . . . . ?
C6 C5 C10 N4 173.2(18) . . . . ?
N3 C5 C10 C9 174.1(18) . . . . ?
C6 C5 C10 C9 -38(3) . . . . ?
C8 C9 C10 N4 -178.3(19) . . . . ?
C8 C9 C10 C5 38(2) . . . . ?
C10 N4 C11 C12 165.7(16) . . . . ?
Cu2 N4 C11 C12 0.7(18) . . . . ?
N4 C11 C12 C13 177.6(17) . . . . ?
N4 C11 C12 N5 0(2) . . . . ?
C14 N5 C12 C13 -0.2(16) . . . . ?
Cu2 N5 C12 C13 -179.0(10) . . . . ?
C14 N5 C12 C11 178.1(13) . . . . ?
Cu2 N5 C12 C11 -0.7(15) . . . . ?
C14 N6 C13 C12 2.2(17) . . . . ?
Cu3 N6 C13 C12 179.7(10) . . . . ?
C11 C12 C13 N6 -179.1(17) . . . . ?
N5 C12 C13 N6 -1.3(17) . . . . ?
C12 N5 C14 N6 1.6(16) . . . . ?
Cu2 N5 C14 N6 179.7(12) . . . . ?
C13 N6 C14 N5 -2.4(17) . . . . ?
Cu3 N6 C14 N5 -179.8(9) . . . . ?
C17 N7 C15 O1 -179.9(4) . . . . ?
C16 N7 C15 O1 0.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.155
_database_code_depnum_ccdc_archive 'CCDC 966731'