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

#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 Cu4 I4 N4'
_chemical_formula_weight         1206.50

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P-43n

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

_cell_length_a                   19.7281(6)
_cell_length_b                   19.7281(6)
_cell_length_c                   19.7281(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7678.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1440
_cell_measurement_theta_min      2.9145
_cell_measurement_theta_max      28.9280

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_T_min  0.85425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7799
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         28.99
_reflns_number_total             2484
_reflns_number_gt                1381
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0213P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5938(9) 0.8521(9) 0.8215(6) 0.081(5) Uani 1 1 d . . .
H1A H 0.5464 0.8631 0.8141 0.097 Uiso 1 1 calc R . .
H1B H 0.6003 0.8049 0.8093 0.097 Uiso 1 1 calc R . .
C2 C 0.6386(12) 0.8975(12) 0.7744(8) 0.162(11) Uani 1 1 d . . .
H2A H 0.6653 0.8693 0.7442 0.195 Uiso 1 1 calc R . .
H2B H 0.6101 0.9269 0.7471 0.195 Uiso 1 1 calc R . .
C3 C 0.6842(9) 0.9391(8) 0.8186(9) 0.092(6) Uani 1 1 d . . .
H3 H 0.7137 0.9678 0.7909 0.110 Uiso 1 1 calc R . .
C4 C 0.5973(8) 0.9320(6) 0.9078(8) 0.078(5) Uani 1 1 d . . .
H4A H 0.6007 0.9390 0.9564 0.093 Uiso 1 1 calc R . .
H4B H 0.5518 0.9441 0.8938 0.093 Uiso 1 1 calc R . .
C5 C 0.6504(12) 0.9793(8) 0.8702(11) 0.186(13) Uani 1 1 d . . .
H5A H 0.6273 1.0174 0.8495 0.223 Uiso 1 1 calc R . .
H5B H 0.6833 0.9967 0.9024 0.223 Uiso 1 1 calc R . .
C6 C 0.6825(6) 0.8485(7) 0.9054(10) 0.080(5) Uani 1 1 d . . .
H6A H 0.6932 0.8011 0.8982 0.096 Uiso 1 1 calc R . .
H6B H 0.6937 0.8602 0.9518 0.096 Uiso 1 1 calc R . .
C7 C 0.7227(12) 0.8930(12) 0.8560(12) 0.155(11) Uani 1 1 d . . .
H7A H 0.7564 0.9180 0.8816 0.186 Uiso 1 1 calc R . .
H7B H 0.7467 0.8636 0.8247 0.186 Uiso 1 1 calc R . .
Cu3 Cu 0.54853(7) 0.79875(7) 0.95281(6) 0.0423(3) Uani 1 1 d . . .
I1 I 0.58070(3) 0.67071(4) 0.91966(4) 0.04237(19) Uani 1 1 d . . .
N1 N 0.6096(5) 0.8609(6) 0.8924(6) 0.043(2) Uani 1 1 d . . .
C21 C 0.8972(9) 1.1794(7) 0.9083(10) 0.104(7) Uani 1 1 d . . .
H21A H 0.9436 1.1933 0.8999 0.124 Uiso 1 1 calc R . .
H21B H 0.8886 1.1841 0.9565 0.124 Uiso 1 1 calc R . .
C22 C 0.8490(9) 1.2273(7) 0.8692(7) 0.081(6) Uani 1 1 d . . .
H22A H 0.8155 1.2463 0.8997 0.098 Uiso 1 1 calc R . .
H22B H 0.8744 1.2642 0.8488 0.098 Uiso 1 1 calc R . .
C23 C 0.8148(5) 1.1852(5) 0.8148(5) 0.046(5) Uani 1 3 d S . .
H23 H 0.7861 1.2139 0.7861 0.055 Uiso 1 3 calc SR . .
Cu4 Cu 0.95116(7) 1.04884(7) 0.95116(7) 0.0468(6) Uani 1 3 d S . .
I2 I 0.92014(3) 0.92014(3) 0.92014(3) 0.0442(3) Uani 1 3 d S . .
N2 N 0.8899(7) 1.1101(7) 0.8899(7) 0.036(4) Uani 1 3 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.444(14) . ?
C1 C2 1.564(17) . ?
C2 C3 1.50(2) . ?
C3 C7 1.40(2) . ?
C3 C5 1.45(2) . ?
C4 N1 1.455(14) . ?
C4 C5 1.586(18) . ?
C6 N1 1.482(14) . ?
C6 C7 1.53(2) . ?
Cu3 N1 2.092(10) . ?
Cu3 I1 2.6688(15) 16_665 ?
Cu3 Cu3 2.671(3) 4_657 ?
Cu3 I1 2.6852(16) . ?
Cu3 I1 2.6950(16) 13_466 ?
Cu3 Cu3 2.696(2) 13_466 ?
Cu3 Cu3 2.696(2) 16_665 ?
I1 Cu3 2.6688(15) 13_466 ?
I1 Cu3 2.6950(16) 16_665 ?
C21 N2 1.422(15) . ?
C21 C22 1.546(18) . ?
C22 C23 1.516(14) . ?
C23 C22 1.516(14) 10_775 ?
C23 C22 1.516(14) 20_577 ?
Cu4 N2 2.09(2) . ?
Cu4 I2 2.6825(12) 3_775 ?
Cu4 I2 2.6825(12) 2_577 ?
Cu4 I2 2.6825(12) . ?
Cu4 Cu4 2.725(4) 4_757 ?
Cu4 Cu4 2.725(4) 3_775 ?
Cu4 Cu4 2.725(4) 2_577 ?
I2 Cu4 2.6825(12) 3_775 ?
I2 Cu4 2.6825(12) 2_577 ?
N2 C21 1.422(15) 20_577 ?
N2 C21 1.423(15) 10_775 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.6(11) . . ?
C3 C2 C1 107.9(12) . . ?
C7 C3 C5 103.6(17) . . ?
C7 C3 C2 106.2(17) . . ?
C5 C3 C2 115.6(18) . . ?
N1 C4 C5 111.1(12) . . ?
C3 C5 C4 108.0(13) . . ?
N1 C6 C7 107.3(14) . . ?
C3 C7 C6 115.3(17) . . ?
N1 Cu3 I1 105.7(3) . 16_665 ?
N1 Cu3 Cu3 144.1(3) . 4_657 ?
I1 Cu3 Cu3 60.63(5) 16_665 4_657 ?
N1 Cu3 I1 106.1(3) . . ?
I1 Cu3 I1 112.77(5) 16_665 . ?
Cu3 Cu3 I1 109.83(3) 4_657 . ?
N1 Cu3 I1 105.8(3) . 13_466 ?
I1 Cu3 I1 113.78(5) 16_665 13_466 ?
Cu3 Cu3 I1 59.65(5) 4_657 13_466 ?
I1 Cu3 I1 111.93(5) . 13_466 ?
N1 Cu3 Cu3 144.7(3) . 13_466 ?
I1 Cu3 Cu3 109.58(5) 16_665 13_466 ?
Cu3 Cu3 Cu3 60.30(3) 4_657 13_466 ?
I1 Cu3 Cu3 59.47(6) . 13_466 ?
I1 Cu3 Cu3 59.75(4) 13_466 13_466 ?
N1 Cu3 Cu3 145.4(3) . 16_665 ?
I1 Cu3 Cu3 60.07(4) 16_665 16_665 ?
Cu3 Cu3 Cu3 60.30(3) 4_657 16_665 ?
I1 Cu3 Cu3 60.11(6) . 16_665 ?
I1 Cu3 Cu3 108.79(5) 13_466 16_665 ?
Cu3 Cu3 Cu3 59.39(6) 13_466 16_665 ?
Cu3 I1 Cu3 60.46(5) 13_466 . ?
Cu3 I1 Cu3 59.72(5) 13_466 16_665 ?
Cu3 I1 Cu3 60.13(5) . 16_665 ?
C1 N1 C4 106.4(13) . . ?
C1 N1 C6 111.0(13) . . ?
C4 N1 C6 106.5(12) . . ?
C1 N1 Cu3 110.9(8) . . ?
C4 N1 Cu3 110.5(8) . . ?
C6 N1 Cu3 111.3(8) . . ?
N2 C21 C22 113.5(17) . . ?
C23 C22 C21 107.0(12) . . ?
C22 C23 C22 108.4(8) 10_775 . ?
C22 C23 C22 108.4(8) 10_775 20_577 ?
C22 C23 C22 108.4(8) . 20_577 ?
N2 Cu4 I2 106.44(5) . 3_775 ?
N2 Cu4 I2 106.44(5) . 2_577 ?
I2 Cu4 I2 112.32(4) 3_775 2_577 ?
N2 Cu4 I2 106.44(5) . . ?
I2 Cu4 I2 112.32(4) 3_775 . ?
I2 Cu4 I2 112.32(4) 2_577 . ?
N2 Cu4 Cu4 144.735(4) . 4_757 ?
I2 Cu4 Cu4 59.47(4) 3_775 4_757 ?
I2 Cu4 Cu4 59.47(4) 2_577 4_757 ?
I2 Cu4 Cu4 108.82(5) . 4_757 ?
N2 Cu4 Cu4 144.735(2) . 3_775 ?
I2 Cu4 Cu4 59.47(4) 3_775 3_775 ?
I2 Cu4 Cu4 108.82(5) 2_577 3_775 ?
I2 Cu4 Cu4 59.47(4) . 3_775 ?
Cu4 Cu4 Cu4 60.0 4_757 3_775 ?
N2 Cu4 Cu4 144.737(2) . 2_577 ?
I2 Cu4 Cu4 108.82(5) 3_775 2_577 ?
I2 Cu4 Cu4 59.47(4) 2_577 2_577 ?
I2 Cu4 Cu4 59.47(4) . 2_577 ?
Cu4 Cu4 Cu4 60.0 4_757 2_577 ?
Cu4 Cu4 Cu4 60.0 3_775 2_577 ?
Cu4 I2 Cu4 61.06(8) 3_775 2_577 ?
Cu4 I2 Cu4 61.06(8) 3_775 . ?
Cu4 I2 Cu4 61.06(8) 2_577 . ?
C21 N2 C21 108.4(12) . 20_577 ?
C21 N2 C21 108.4(12) . 10_775 ?
C21 N2 C21 108.4(12) 20_577 10_775 ?
C21 N2 Cu4 110.5(12) . . ?
C21 N2 Cu4 110.5(12) 20_577 . ?
C21 N2 Cu4 110.5(12) 10_775 . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 975300'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H52 Cu4 I4 N4'
_chemical_formula_weight         1158.46

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'I -4 2 m'
_symmetry_cell_setting           tetragonal

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

_cell_length_a                   9.9963(7)
_cell_length_b                   9.9963(7)
_cell_length_c                   18.114(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1810.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    400
_cell_measurement_theta_min      2.8759
_cell_measurement_theta_max      29.0811

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    5.749
_exptl_absorpt_correction_T_min  0.96619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   ?

_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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2132
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         29.15
_reflns_number_total             1090
_reflns_number_gt                453
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0705P)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    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   0.2(2)
_refine_ls_number_reflns         1090
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_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
Cu1 Cu 1.1013(2) 0.1013(2) 0.55899(16) 0.0822(10) Uani 1 2 d S . .
I1 I 0.84157(11) 0.15843(11) 0.58231(9) 0.0814(6) Uani 1 2 d S . .
C1 C 1.166(3) 0.337(3) 0.6656(17) 0.162(9) Uani 1 1 d D . .
H1A H 1.2150 0.3697 0.7081 0.194 Uiso 1 1 calc R . .
H1B H 1.0705 0.3516 0.6725 0.194 Uiso 1 1 calc R . .
C2 C 1.215(3) 0.391(3) 0.5962(16) 0.29(3) Uani 1 1 d D . .
H2A H 1.2009 0.4872 0.5950 0.348 Uiso 1 1 calc R . .
H2B H 1.1661 0.3518 0.5554 0.348 Uiso 1 1 calc R . .
C3 C 1.361(4) 0.361(4) 0.588(3) 0.44(9) Uani 1 2 d SD . .
H3A H 1.4105 0.4105 0.6256 0.525 Uiso 1 2 calc SR . .
H3B H 1.3915 0.3915 0.5403 0.525 Uiso 1 2 calc SR . .
C4 C 1.158(5) 0.158(5) 0.721(2) 0.32(4) Uani 1 2 d S . .
H4A H 1.0617 0.1572 0.7243 0.484 Uiso 0.50 1 calc PR . .
H4B H 1.1932 0.2193 0.7566 0.484 Uiso 0.50 1 calc PR . .
H4C H 1.1910 0.0694 0.7313 0.484 Uiso 0.50 1 calc PR . .
N1 N 1.198(3) 0.198(3) 0.647(3) 0.218(19) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.10(3) . ?
Cu1 I1 2.684(3) 4_756 ?
Cu1 I1 2.692(2) . ?
Cu1 I1 2.692(2) 3_755 ?
Cu1 Cu1 2.864(6) 3_755 ?
Cu1 Cu1 2.944(5) 2_556 ?
Cu1 Cu1 2.944(5) 4_756 ?
I1 Cu1 2.684(3) 4_756 ?
I1 Cu1 2.692(2) 3_755 ?
C1 N1 1.47(3) . ?
C1 C2 1.455(18) . ?
C2 C3 1.50(2) . ?
C3 C2 1.50(2) 8_645 ?
C4 N1 1.46(6) . ?
N1 C1 1.47(3) 8_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 I1 121.8(16) . 4_756 ?
N1 Cu1 I1 103.2(8) . . ?
I1 Cu1 I1 108.05(8) 4_756 . ?
N1 Cu1 I1 103.1(8) . 3_755 ?
I1 Cu1 I1 108.05(8) 4_756 3_755 ?
I1 Cu1 I1 112.62(12) . 3_755 ?
N1 Cu1 Cu1 130.6(16) . 3_755 ?
I1 Cu1 Cu1 107.51(7) 4_756 3_755 ?
I1 Cu1 Cu1 57.86(6) . 3_755 ?
I1 Cu1 Cu1 57.86(6) 3_755 3_755 ?
N1 Cu1 Cu1 150.2(3) . 2_556 ?
I1 Cu1 Cu1 56.92(9) 4_756 2_556 ?
I1 Cu1 Cu1 105.06(6) . 2_556 ?
I1 Cu1 Cu1 56.66(8) 3_755 2_556 ?
Cu1 Cu1 Cu1 60.90(6) 3_755 2_556 ?
N1 Cu1 Cu1 150.2(3) . 4_756 ?
I1 Cu1 Cu1 56.92(9) 4_756 4_756 ?
I1 Cu1 Cu1 56.67(8) . 4_756 ?
I1 Cu1 Cu1 105.06(6) 3_755 4_756 ?
Cu1 Cu1 Cu1 60.90(6) 3_755 4_756 ?
Cu1 Cu1 Cu1 58.21(12) 2_556 4_756 ?
Cu1 I1 Cu1 66.42(10) 4_756 3_755 ?
Cu1 I1 Cu1 66.42(10) 4_756 . ?
Cu1 I1 Cu1 64.28(11) 3_755 . ?
N1 C1 C2 94(3) . . ?
C1 C2 C3 110(3) . . ?
C2 C3 C2 112(4) . 8_645 ?
C4 N1 C1 89(3) . 8_645 ?
C4 N1 C1 89(3) . . ?
C1 N1 C1 112(3) 8_645 . ?
C4 N1 Cu1 116(4) . . ?
C1 N1 Cu1 121(2) 8_645 . ?
C1 N1 Cu1 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.117




_database_code_depnum_ccdc_archive 'CCDC 989490'
#######################################################################
#
#                 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_5a
_chemical_name_mineral           ?5a?
_chemical_formula_sum            'C28 H52 Cu4 I4 N4 O4'
_chemical_formula_weight         1270.50
_chemical_formula_moiety         'C28 H52 Cu4 I4 N4 O4'
_cell_length_a                   19.9029(2)
_cell_length_b                   19.9029(2)
_cell_length_c                   19.9029(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7884.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293
_symmetry_space_group_name_H-M   P-43n
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z'
'-x, y, -z'
'-x+1/2, -z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-y, -z, x'
'-y, z, -x'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-z, -x, y'
'-z, x, -y'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z, -x, -y'
'z, x, y'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'y, -z, -x'
'y, z, x'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'x, -y, -z'
'x, y, z'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
_exptl_crystal_description       'polycristalline powder'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.096
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_measurement_device_type  
;
Bruker D8 Advance 
;
_computing_data_collection       Diffract.suite
_computing_cell_refinement       'Topas (Coelho, 2007)'
_computing_structure_refinement  'Topas (Coelho, 2007)'

_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        100

_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     none
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_parameters     31

_pd_proc_ls_prof_R_factor        0.021
_pd_proc_ls_prof_wR_factor       0.027
_pd_proc_ls_prof_wR_expected     0.015

_refine_ls_goodness_of_fit_all   1.86
_refine_ls_R_I_factor            2.7650555


_pd_spec_mount_mode              transmission
_pd_spec_mounting                
;
0.5 mm borosilicate glass capillary
;
_pd_spec_shape                   cylinder
_refine_ls_hydrogen_treatment    constr


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.5938 0.8521 0.8215 1 5.58673
H1A H 0 0.5464 0.8631 0.8141 1 6.704076
H1B H 0 0.6003 0.8049 0.8093 1 6.704076
C2 C 0 0.6386 0.8975 0.7744 1 5.58673
O2AZ O 0 0.6779396 0.8559497 0.7299027 0.16 5.58673
O2BZ O 0 0.5966218 0.9408036 0.7341902 0.16 5.58673
C3 C 0 0.6842 0.9391 0.8186 1 5.58673
H3 H 0 0.7137 0.9678 0.7909 1 6.704076
C4 C 0 0.5973 0.932 0.9078 1 5.58673
H4A H 0 0.6007 0.939 0.9564 1 6.704076
H4B H 0 0.5518 0.9441 0.8938 1 6.704076
C5 C 0 0.6504 0.9793 0.8702 1 5.58673
O5AZ O 0 0.6163182 1.035513 0.8396598 0.16 5.58673
O5BZ O 0 0.6988572 1.004928 0.9176264 0.16 5.58673
C6 C 0 0.6825 0.8485 0.9054 1 5.58673
H6A H 0 0.6932 0.8011 0.8982 1 6.704076
H6B H 0 0.6937 0.8602 0.9518 1 6.704076
C7 C 0 0.7227 0.893 0.856 1 5.58673
O7AZ O 0 0.7723964 0.9298668 0.8937517 0.16 5.58673
O7BZ O 0 0.7580624 0.8496802 0.8098805 0.16 5.58673
Cu3 Cu 0 0.54853 0.79875 0.95281 1 3.3462
I1 I 0 0.5807 0.67071 0.91966 1 2.8186
N1 N 0 0.6096 0.8609 0.8924 1 5.58673
C21 C 0 0.8972 1.1794 0.9083 1 5.58673
H21A H 0 0.9436 1.1933 0.8999 1 6.704076
H21B H 0 0.8886 1.1841 0.9565 1 6.704076
C22 C 0 0.849 1.2273 0.8692 1 5.58673
O22AZ O 0 0.7995612 1.255326 0.9141276 0.16 5.58673
O22BZ O 0 0.8864365 1.281636 0.8391379 0.16 5.58673
C23 C 0 0.8148 1.1852 0.8148 1 5.58673
H23 H 0 0.7861 1.2139 0.7861 1 6.704076
Cu4 Cu 0 0.95116 1.04884 0.95116 1 2.1308
I2 I 0 0.92014 0.92014 0.92014 1 3.5376
N2 N 0 0.8899 1.1101 0.8899 1 5.58673


_vrf_GEOM001_ALERT_1_A           
;
PROBLEM: geom_bond_atom_site_label_1 is missing
RESPONCE: Bonds and angles are not calculated. Rigid-body refienement has been performed
;
_vrf_GEOM003_ALERT_1_A           
;
PROBLEM: geom_bond_distance is missing
RESPONCE: Bonds and angles are not calculated. Rigid-body refienement has been performed
;
_vrf_GEOM006_ALERT_1_A           
;
PROBLME: geom_angle_atom_site_label_2 is missing
RESPONCE: Bonds and angles are not calculated. Rigid-body refienement has been performed
;
_vrf_GEOM007_ALERT_1_A           
;
PROBLEM: geom_angle_atom_site_label_3 is missing
RESPONCE: Bonds and angles are not calculated. Rigid-body refienement has been performed
;




_database_code_depnum_ccdc_archive 'CCDC 989491'
#######################################################################
#
#                 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_5b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 Cu4 I4 N4 O4'
_chemical_formula_weight         1270.50

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'
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'
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'

_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_cell_setting           monoclinic

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

_cell_length_a                   37.444(4)
_cell_length_b                   12.2662(8)
_cell_length_c                   20.000(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.38(1)
_cell_angle_gamma                90.00
_cell_volume                     8431(1)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4186
_cell_measurement_theta_min      2.6384
_cell_measurement_theta_max      29.3060

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_absorpt_coefficient_mu    4.953
_exptl_absorpt_correction_T_min  0.63350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_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  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21503
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         29.37
_reflns_number_total             9738
_reflns_number_gt                4912
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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)+(0.0730P)²+109.8736P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9738
_refine_ls_number_parameters     382
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.1313(6) 0.1850(16) 0.2718(15) 0.127(8) Uani 1 1 d U . .
H1A H 0.1460 0.2170 0.3192 0.153 Uiso 1 1 calc R . .
H1B H 0.1472 0.1896 0.2437 0.153 Uiso 1 1 calc R . .
C2 C 0.1240(8) 0.0607(19) 0.2828(18) 0.167(11) Uani 1 1 d U . .
H2A H 0.1416 0.0144 0.2707 0.200 Uiso 1 1 calc R . .
H2B H 0.1274 0.0463 0.3326 0.200 Uiso 1 1 calc R . .
C3 C 0.0809(6) 0.0421(13) 0.2287(11) 0.085(6) Uani 1 1 d DU . .
H3 H 0.0751 -0.0361 0.2254 0.102 Uiso 1 1 calc R . .
C4 C 0.0545(8) 0.1007(18) 0.2583(15) 0.126(7) Uani 1 1 d U . .
H4A H 0.0570 0.0698 0.3046 0.151 Uiso 1 1 calc R . .
H4B H 0.0275 0.0958 0.2243 0.151 Uiso 1 1 calc R . .
C5 C 0.0688(6) 0.2214(16) 0.2678(12) 0.098(6) Uani 1 1 d U . .
H5A H 0.0462 0.2684 0.2467 0.117 Uiso 1 1 calc R . .
H5B H 0.0807 0.2375 0.3195 0.117 Uiso 1 1 calc R . .
C6 C 0.0784(7) 0.2131(18) 0.1622(11) 0.110(7) Uani 1 1 d U . .
H6A H 0.0935 0.2383 0.1356 0.133 Uiso 1 1 calc R . .
H6B H 0.0527 0.2453 0.1398 0.133 Uiso 1 1 calc R . .
C7 C 0.0746(8) 0.084(2) 0.1559(14) 0.133(9) Uani 1 1 d DU . .
H7 H 0.0887 0.0472 0.1303 0.160 Uiso 1 1 calc R . .
C8 C 0.0675(4) 0.6150(13) 0.4071(9) 0.059(4) Uani 1 1 d U . .
H8A H 0.0867 0.5616 0.4354 0.071 Uiso 1 1 calc R . .
H8B H 0.0465 0.5764 0.3694 0.071 Uiso 1 1 calc R . .
C9 C 0.0517(5) 0.6746(13) 0.4565(9) 0.064(4) Uani 1 1 d U . .
H9A H 0.0243 0.6579 0.4416 0.077 Uiso 1 1 calc R . .
H9B H 0.0654 0.6503 0.5063 0.077 Uiso 1 1 calc R . .
C10 C 0.0568(5) 0.7958(13) 0.4522(9) 0.065(4) Uani 1 1 d U . .
H10 H 0.0466 0.8332 0.4842 0.078 Uiso 1 1 calc R . .
C11 C 0.0999(7) 0.8150(17) 0.4791(13) 0.094(6) Uani 1 1 d U . .
H11 H 0.1132 0.7939 0.5304 0.113 Uiso 1 1 calc R . .
C12 C 0.1169(5) 0.7545(14) 0.4316(9) 0.068(5) Uani 1 1 d U . .
H12A H 0.1288 0.8065 0.4100 0.081 Uiso 1 1 calc R . .
H12B H 0.1370 0.7046 0.4615 0.081 Uiso 1 1 calc R . .
C13 C 0.0339(6) 0.8351(19) 0.3711(10) 0.100(6) Uani 1 1 d U . .
H13A H 0.0364 0.9131 0.3664 0.120 Uiso 1 1 calc R . .
H13B H 0.0065 0.8160 0.3534 0.120 Uiso 1 1 calc R . .
C14 C 0.0556(5) 0.7680(15) 0.3293(9) 0.071(5) Uani 1 1 d U . .
H14A H 0.0361 0.7273 0.2902 0.086 Uiso 1 1 calc R . .
H14B H 0.0670 0.8200 0.3071 0.086 Uiso 1 1 calc R . .
C15 C 0.2495(6) 0.602(3) 0.3941(17) 0.167(11) Uani 1 1 d U . .
H15A H 0.2441 0.5615 0.4305 0.200 Uiso 1 1 calc R . .
H15B H 0.2378 0.6739 0.3899 0.200 Uiso 1 1 calc R . .
C16 C 0.2969(6) 0.615(3) 0.4198(19) 0.191(11) Uani 1 1 d DU . .
H16A H 0.3038 0.6915 0.4208 0.230 Uiso 1 1 calc R . .
H16B H 0.3103 0.5854 0.4684 0.230 Uiso 1 1 calc R . .
C17 C 0.2927(8) 0.435(3) 0.3626(19) 0.194(12) Uani 1 1 d DU . .
H17 H 0.3032 0.3881 0.3350 0.233 Uiso 1 1 calc R . .
C18 C 0.2912(7) 0.602(3) 0.297(2) 0.188(12) Uani 1 1 d U . .
H18A H 0.2981 0.5578 0.2637 0.226 Uiso 1 1 calc R . .
H18B H 0.3009 0.6750 0.2972 0.226 Uiso 1 1 calc R . .
C19 C 0.2450(6) 0.605(3) 0.2713(18) 0.163(10) Uani 1 1 d U . .
H19A H 0.2363 0.6798 0.2670 0.195 Uiso 1 1 calc R . .
H19B H 0.2329 0.5708 0.2237 0.195 Uiso 1 1 calc R . .
C20 C 0.2477(6) 0.432(2) 0.3316(16) 0.143(9) Uani 1 1 d U . .
H20A H 0.2377 0.3964 0.2844 0.172 Uiso 1 1 calc R . .
H20B H 0.2391 0.3910 0.3640 0.172 Uiso 1 1 calc R . .
C21 C 0.3085(7) 0.557(3) 0.369(2) 0.177(11) Uani 1 1 d U . .
H21 H 0.3369 0.5568 0.3856 0.213 Uiso 1 1 calc R . .
C22 C 0.1176(5) 0.7281(15) 0.0566(9) 0.069(5) Uani 1 1 d U . .
H22A H 0.1319 0.6654 0.0510 0.083 Uiso 1 1 calc R . .
H22B H 0.1353 0.7715 0.0965 0.083 Uiso 1 1 calc R . .
C23 C 0.1044(6) 0.798(2) -0.0146(10) 0.102(6) Uani 1 1 d U . .
H23A H 0.1125 0.8730 -0.0041 0.122 Uiso 1 1 calc R . .
H23B H 0.1147 0.7683 -0.0484 0.122 Uiso 1 1 calc R . .
C24 C 0.0594(6) 0.7870(16) -0.0453(9) 0.084(5) Uani 1 1 d U . .
H24 H 0.0484 0.8262 -0.0918 0.101 Uiso 1 1 calc R . .
C25 C 0.0429(8) 0.8376(18) 0.0075(11) 0.106(7) Uani 1 1 d DU . .
H25 H 0.0146 0.8285 -0.0110 0.127 Uiso 1 1 calc R . .
C26 C 0.0629(5) 0.7835(13) 0.0813(8) 0.069(5) Uani 1 1 d DU . .
H26A H 0.0800 0.8356 0.1156 0.083 Uiso 1 1 calc R . .
H26B H 0.0434 0.7609 0.0992 0.083 Uiso 1 1 calc R . .
C27 C 0.0452(7) 0.6721(16) -0.0577(10) 0.097(6) Uani 1 1 d U . .
H27A H 0.0555 0.6347 -0.0890 0.116 Uiso 1 1 calc R . .
H27B H 0.0170 0.6707 -0.0809 0.116 Uiso 1 1 calc R . .
C28 C 0.0593(6) 0.6169(15) 0.0167(9) 0.078(5) Uani 1 1 d U . .
H28A H 0.0369 0.5966 0.0269 0.094 Uiso 1 1 calc R . .
H28B H 0.0731 0.5507 0.0153 0.094 Uiso 1 1 calc R . .
N1 N 0.0964(4) 0.2493(10) 0.2355(7) 0.056(3) Uani 1 1 d U . .
N2 N 0.0859(3) 0.6922(9) 0.3725(6) 0.045(3) Uani 1 1 d U . .
N3 N 0.2326(5) 0.5460(16) 0.3242(14) 0.123(7) Uani 1 1 d U . .
N4 N 0.0854(4) 0.6886(10) 0.0767(6) 0.054(3) Uani 1 1 d U . .
O1 O 0.0334(8) 0.070(3) 0.1265(19) 0.37(2) Uani 1 1 d DU . .
O2 O 0.1058(10) 0.922(3) 0.4697(19) 0.290(15) Uani 1 1 d U . .
O3 O 0.3052(8) 0.400(3) 0.438(2) 0.40(2) Uani 1 1 d DU . .
O4 O 0.0517(11) 0.933(3) 0.0112(15) 0.271(14) Uani 1 1 d U . .
Cu5 Cu 0.10884(5) 0.60844(16) 0.30824(10) 0.0524(5) Uani 1 1 d . . .
Cu6 Cu 0.11156(5) 0.41169(16) 0.24510(11) 0.0556(5) Uani 1 1 d . . .
Cu7 Cu 0.10771(6) 0.60257(17) 0.17513(11) 0.0603(5) Uani 1 1 d . . .
Cu8 Cu 0.17261(6) 0.54510(18) 0.28630(13) 0.0729(7) Uani 1 1 d . . .
I1 I 0.04594(3) 0.52696(8) 0.19749(5) 0.0504(3) Uani 1 1 d . . .
I2 I 0.15078(3) 0.75517(9) 0.27020(6) 0.0609(3) Uani 1 1 d . . .
I3 I 0.15058(3) 0.43749(9) 0.15710(7) 0.0693(4) Uani 1 1 d . . .
I4 I 0.15410(3) 0.44805(9) 0.38898(6) 0.0634(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.45(2) . ?
C1 C2 1.58(3) . ?
C2 C3 1.56(3) . ?
C3 C7 1.47(3) . ?
C3 C4 1.52(3) . ?
C4 C5 1.56(3) . ?
C5 N1 1.46(2) . ?
C6 N1 1.42(2) . ?
C6 C7 1.59(3) . ?
C7 O1 1.424(18) . ?
C8 N2 1.492(17) . ?
C8 C9 1.53(2) . ?
C9 C10 1.51(2) . ?
C10 C11 1.50(3) . ?
C10 C13 1.58(2) . ?
C11 O2 1.36(4) . ?
C11 C12 1.53(3) . ?
C12 N2 1.497(18) . ?
C13 C14 1.60(2) . ?
C14 N2 1.456(19) . ?
C15 N3 1.46(3) . ?
C15 C16 1.65(3) . ?
C16 C21 1.45(4) . ?
C17 O3 1.462(19) . ?
C17 C21 1.59(5) . ?
C17 C20 1.55(3) . ?
C18 C21 1.43(4) . ?
C18 C19 1.60(3) . ?
C19 N3 1.50(3) . ?
C20 N3 1.49(3) . ?
C22 N4 1.492(18) . ?
C22 C23 1.56(2) . ?
C23 C24 1.55(3) . ?
C24 C27 1.49(3) . ?
C24 C25 1.55(3) . ?
C25 O4 1.21(3) . ?
C25 C26 1.517(16) . ?
C26 N4 1.464(18) . ?
C27 C28 1.53(2) . ?
C28 N4 1.50(2) . ?
N1 Cu6 2.059(12) . ?
N2 Cu5 2.079(11) . ?
N3 Cu8 2.068(16) . ?
N4 Cu7 2.094(12) . ?
Cu5 Cu7 2.647(3) . ?
Cu5 I4 2.679(2) . ?
Cu5 I2 2.689(2) . ?
Cu5 I1 2.704(2) . ?
Cu5 Cu8 2.707(3) . ?
Cu5 Cu6 2.744(3) . ?
Cu6 I1 2.662(2) . ?
Cu6 Cu8 2.662(3) . ?
Cu6 Cu7 2.702(3) . ?
Cu6 I3 2.716(2) . ?
Cu6 I4 2.716(2) . ?
Cu7 Cu8 2.657(3) . ?
Cu7 I1 2.689(2) . ?
Cu7 I3 2.696(2) . ?
Cu7 I2 2.699(2) . ?
Cu8 I2 2.684(3) . ?
Cu8 I4 2.692(3) . ?
Cu8 I3 2.722(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
N1 C1 C2 115.0(18) . . ?
C3 C2 C1 103.4(19) . . ?
C7 C3 C4 110.3(19) . . ?
C7 C3 C2 110(2) . . ?
C4 C3 C2 108.3(19) . . ?
C3 C4 C5 104.7(17) . . ?
N1 C5 C4 115.8(16) . . ?
N1 C6 C7 112.6(18) . . ?
O1 C7 C3 95(2) . . ?
O1 C7 C6 102(3) . . ?
C3 C7 C6 107.1(19) . . ?
N2 C8 C9 111.4(13) . . ?
C10 C9 C8 110.2(13) . . ?
C9 C10 C11 106.1(15) . . ?
C9 C10 C13 109.3(15) . . ?
C11 C10 C13 112.9(16) . . ?
O2 C11 C10 108(2) . . ?
O2 C11 C12 105(2) . . ?
C10 C11 C12 110.6(16) . . ?
N2 C12 C11 110.8(14) . . ?
C10 C13 C14 101.3(15) . . ?
N2 C14 C13 117.1(14) . . ?
N3 C15 C16 110(2) . . ?
C21 C16 C15 109(2) . . ?
O3 C17 C21 104(3) . . ?
O3 C17 C20 105(3) . . ?
C21 C17 C20 111(2) . . ?
C21 C18 C19 110(3) . . ?
N3 C19 C18 111(3) . . ?
N3 C20 C17 109(2) . . ?
C18 C21 C16 112(3) . . ?
C18 C21 C17 106(3) . . ?
C16 C21 C17 108(3) . . ?
N4 C22 C23 115.2(14) . . ?
C24 C23 C22 102.5(16) . . ?
C27 C24 C23 113.9(18) . . ?
C27 C24 C25 106.1(18) . . ?
C23 C24 C25 111.2(18) . . ?
O4 C25 C26 110(2) . . ?
O4 C25 C24 105(3) . . ?
C26 C25 C24 108.2(17) . . ?
N4 C26 C25 111.1(14) . . ?
C24 C27 C28 107.2(15) . . ?
N4 C28 C27 112.5(15) . . ?
C6 N1 C1 108.0(17) . . ?
C6 N1 C5 104.8(16) . . ?
C1 N1 C5 107.9(16) . . ?
C6 N1 Cu6 113.5(12) . . ?
C1 N1 Cu6 108.6(11) . . ?
C5 N1 Cu6 113.8(11) . . ?
C14 N2 C8 106.6(12) . . ?
C14 N2 C12 108.7(13) . . ?
C8 N2 C12 108.3(11) . . ?
C14 N2 Cu5 111.5(9) . . ?
C8 N2 Cu5 110.6(9) . . ?
C12 N2 Cu5 111.0(9) . . ?
C15 N3 C19 108(2) . . ?
C15 N3 C20 110(2) . . ?
C19 N3 C20 108(2) . . ?
C15 N3 Cu8 110.4(15) . . ?
C19 N3 Cu8 109.9(16) . . ?
C20 N3 Cu8 110.1(13) . . ?
C26 N4 C22 107.9(13) . . ?
C26 N4 C28 107.9(13) . . ?
C22 N4 C28 108.4(12) . . ?
C26 N4 Cu7 111.5(9) . . ?
C22 N4 Cu7 110.7(9) . . ?
C28 N4 Cu7 110.3(10) . . ?
N2 Cu5 Cu7 142.1(3) . . ?
N2 Cu5 I4 108.0(3) . . ?
Cu7 Cu5 I4 109.88(8) . . ?
N2 Cu5 I2 106.0(3) . . ?
Cu7 Cu5 I2 60.77(6) . . ?
I4 Cu5 I2 111.17(7) . . ?
N2 Cu5 I1 104.4(3) . . ?
Cu7 Cu5 I1 60.32(6) . . ?
I4 Cu5 I1 111.06(8) . . ?
I2 Cu5 I1 115.61(7) . . ?
N2 Cu5 Cu8 148.2(3) . . ?
Cu7 Cu5 Cu8 59.49(8) . . ?
I4 Cu5 Cu8 59.96(7) . . ?
I2 Cu5 Cu8 59.64(6) . . ?
I1 Cu5 Cu8 107.38(8) . . ?
N2 Cu5 Cu6 145.0(3) . . ?
Cu7 Cu5 Cu6 60.13(7) . . ?
I4 Cu5 Cu6 60.10(6) . . ?
I2 Cu5 Cu6 109.02(8) . . ?
I1 Cu5 Cu6 58.49(6) . . ?
Cu8 Cu5 Cu6 58.46(7) . . ?
N1 Cu6 I1 107.4(4) . . ?
N1 Cu6 Cu8 142.7(4) . . ?
I1 Cu6 Cu8 109.97(9) . . ?
N1 Cu6 Cu7 146.5(4) . . ?
I1 Cu6 Cu7 60.16(6) . . ?
Cu8 Cu6 Cu7 59.37(8) . . ?
N1 Cu6 I3 104.6(4) . . ?
I1 Cu6 I3 111.34(8) . . ?
Cu8 Cu6 I3 60.80(7) . . ?
Cu7 Cu6 I3 59.68(6) . . ?
N1 Cu6 I4 106.4(4) . . ?
I1 Cu6 I4 111.21(8) . . ?
Cu8 Cu6 I4 60.04(7) . . ?
Cu7 Cu6 I4 107.14(8) . . ?
I3 Cu6 I4 115.29(8) . . ?
N1 Cu6 Cu5 146.5(4) . . ?
I1 Cu6 Cu5 60.00(6) . . ?
Cu8 Cu6 Cu5 60.07(7) . . ?
Cu7 Cu6 Cu5 58.14(7) . . ?
I3 Cu6 Cu5 108.88(8) . . ?
I4 Cu6 Cu5 58.76(6) . . ?
N4 Cu7 Cu5 140.7(4) . . ?
N4 Cu7 Cu8 144.2(4) . . ?
Cu5 Cu7 Cu8 61.39(8) . . ?
N4 Cu7 I1 106.4(4) . . ?
Cu5 Cu7 I1 60.90(6) . . ?
Cu8 Cu7 I1 109.32(8) . . ?
N4 Cu7 I3 106.8(3) . . ?
Cu5 Cu7 I3 112.47(9) . . ?
Cu8 Cu7 I3 61.13(7) . . ?
I1 Cu7 I3 111.12(8) . . ?
N4 Cu7 I2 102.5(3) . . ?
Cu5 Cu7 I2 60.40(6) . . ?
Cu8 Cu7 I2 60.13(7) . . ?
I1 Cu7 I2 115.79(8) . . ?
I3 Cu7 I2 113.20(8) . . ?
N4 Cu7 Cu6 147.5(4) . . ?
Cu5 Cu7 Cu6 61.73(7) . . ?
Cu8 Cu7 Cu6 59.57(7) . . ?
I1 Cu7 Cu6 59.18(6) . . ?
I3 Cu7 Cu6 60.41(7) . . ?
I2 Cu7 Cu6 109.99(8) . . ?
N3 Cu8 Cu7 143.7(7) . . ?
N3 Cu8 Cu6 142.4(6) . . ?
Cu7 Cu8 Cu6 61.06(8) . . ?
N3 Cu8 I2 105.9(6) . . ?
Cu7 Cu8 I2 60.72(7) . . ?
Cu6 Cu8 I2 111.70(8) . . ?
N3 Cu8 I4 107.1(7) . . ?
Cu7 Cu8 I4 109.20(8) . . ?
Cu6 Cu8 I4 60.98(7) . . ?
I2 Cu8 I4 110.97(9) . . ?
N3 Cu8 Cu5 147.1(7) . . ?
Cu7 Cu8 Cu5 59.12(7) . . ?
Cu6 Cu8 Cu5 61.46(7) . . ?
I2 Cu8 Cu5 59.85(6) . . ?
I4 Cu8 Cu5 59.50(7) . . ?
N3 Cu8 I3 103.1(7) . . ?
Cu7 Cu8 I3 60.15(7) . . ?
Cu6 Cu8 I3 60.56(7) . . ?
I2 Cu8 I3 112.87(9) . . ?
I4 Cu8 I3 115.92(9) . . ?
Cu5 Cu8 I3 109.79(8) . . ?
Cu6 I1 Cu7 60.66(6) . . ?
Cu6 I1 Cu5 61.51(6) . . ?
Cu7 I1 Cu5 58.78(6) . . ?
Cu8 I2 Cu5 60.51(6) . . ?
Cu8 I2 Cu7 59.14(7) . . ?
Cu5 I2 Cu7 58.83(6) . . ?
Cu7 I3 Cu6 59.91(6) . . ?
Cu7 I3 Cu8 58.73(7) . . ?
Cu6 I3 Cu8 58.63(6) . . ?
Cu5 I4 Cu8 60.54(6) . . ?
Cu5 I4 Cu6 61.14(6) . . ?
Cu8 I4 Cu6 58.98(7) . . ?

_diffrn_measured_fraction_theta_max 0.838
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.184






_database_code_depnum_ccdc_archive 'CCDC 989492'
