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


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_sad
_database_code_depnum_ccdc_archive 'CCDC 903005'
#TrackingRef 'ccdc.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C12 H24 Cu4 I6 N4'
_chemical_formula_sum            'C12 H24 Cu4 I6 N4'
_chemical_formula_weight         1239.91
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'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'
'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, x+1/2, -y+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, x+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'
'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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-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'
'-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, -x+1/2, y+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, -x+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'
'-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'
'-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'
_cell_length_a                   13.9152(16)
_cell_length_b                   13.9152(16)
_cell_length_c                   13.9152(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2694.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    331
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      27.37
_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    9.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1057
_exptl_absorpt_correction_T_max  0.1258
_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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5293
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.14
_diffrn_reflns_theta_max         27.37
_reflns_number_total             331
_reflns_number_gt                319
_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    SHELXP-97
_computing_publication_material  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^)+(0.0409P)^2^+57.1983P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         331
_refine_ls_number_parameters     35
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.136
_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 0.72216(8) 0.5000 0.5000 0.0302(4) Uani 1 8 d S . .
Cu1 Cu 0.60844(9) 0.39156(9) 0.39156(9) 0.0489(6) Uani 1 6 d S . .
N1 N 0.6952(5) 0.3048(5) 0.3048(5) 0.033(3) Uani 1 6 d S . .
C1 C 0.6543(17) 0.2897(17) 0.2082(15) 0.054(6) Uani 0.33 1 d PU . .
C2 C 0.753(2) 0.247(2) 0.368(3) 0.060(9) Uani 0.33 2 d SPU . .
I2 I 0.5000 0.2500 0.0000 0.092(3) Uani 0.25 8 d SPU . .
I3 I 1.0000 0.5000 0.3355(8) 0.120(3) Uani 0.25 4 d SPU . .
I4 I 1.0000 0.5000 0.4197(17) 0.134(6) Uani 0.13 4 d SPU . .
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 0.0345(6) 0.0281(4) 0.0281(4) 0.000 0.000 0.000
Cu1 0.0489(6) 0.0489(6) 0.0489(6) -0.0066(5) 0.0066(5) 0.0066(5)
N1 0.033(3) 0.033(3) 0.033(3) -0.004(3) 0.004(3) 0.004(3)
C1 0.053(10) 0.066(13) 0.041(10) -0.024(9) -0.011(8) 0.027(10)
C2 0.066(11) 0.066(11) 0.048(15) -0.010(9) 0.010(9) 0.021(14)
I2 0.087(4) 0.102(7) 0.087(4) 0.000 0.000 0.000
I3 0.059(3) 0.165(8) 0.137(7) 0.000 0.000 0.000
I4 0.129(12) 0.131(11) 0.143(12) 0.000 0.000 0.000
_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 2.6566(10) . ?
I1 Cu1 2.6566(10) 51_565 ?
I1 Cu1 2.6566(10) 4_566 ?
I1 Cu1 2.6566(10) 50_556 ?
Cu1 N1 2.090(12) . ?
Cu1 I1 2.6566(10) 57_666 ?
Cu1 I1 2.6566(10) 53_666 ?
Cu1 Cu1 3.018(2) 51_565 ?
Cu1 Cu1 3.018(2) 52_655 ?
Cu1 Cu1 3.018(2) 50_556 ?
N1 C2 1.44(4) 7_665 ?
N1 C2 1.44(4) 10_656 ?
N1 C2 1.44(4) . ?
N1 C1 1.47(2) . ?
N1 C1 1.47(2) 61_665 ?
N1 C1 1.47(2) 7_665 ?
N1 C1 1.47(2) 67 ?
N1 C1 1.47(2) 70_656 ?
N1 C1 1.47(2) 10_656 ?
C1 C2 0.86(3) 7_665 ?
C1 C1 1.10(5) 61_665 ?
C1 C1 1.53(4) 46_554 ?
C1 C1 1.60(5) 67 ?
C1 C2 1.74(4) 73_655 ?
C1 C2 1.83(3) 10_656 ?
C1 C1 2.03(3) 82_554 ?
C1 C1 2.03(3) 79_545 ?
C2 C1 0.86(3) 70_656 ?
C2 C1 0.86(3) 10_656 ?
C2 C1 1.74(4) 37_545 ?
C2 C1 1.74(4) 73_655 ?
C2 C1 1.83(3) 67 ?
C2 C1 1.83(3) 7_665 ?
I2 I3 1.190(11) 9_554 ?
I2 I3 1.190(11) 89_654 ?
I2 I4 2.36(2) 9_554 ?
I2 I4 2.36(2) 89_654 ?
I3 I4 1.17(2) . ?
I3 I2 1.190(11) 5_655 ?
I3 I3 2.38(2) 37_545 ?
I3 I4 2.547(17) 65_765 ?
I3 I4 2.547(17) 17_556 ?
I4 I4 1.58(3) 65_765 ?
I4 I4 1.58(3) 17_556 ?
I4 I4 2.23(5) 49_766 ?
I4 I2 2.36(2) 5_655 ?
I4 I3 2.547(17) 65_765 ?
I4 I3 2.547(17) 17_556 ?
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 69.22(5) . 51_565 ?
Cu1 I1 Cu1 106.88(9) . 4_566 ?
Cu1 I1 Cu1 69.22(5) 51_565 4_566 ?
Cu1 I1 Cu1 69.22(5) . 50_556 ?
Cu1 I1 Cu1 106.88(9) 51_565 50_556 ?
Cu1 I1 Cu1 69.22(5) 4_566 50_556 ?
N1 Cu1 I1 108.18(6) . . ?
N1 Cu1 I1 108.18(6) . 57_666 ?
I1 Cu1 I1 110.73(4) . 57_666 ?
N1 Cu1 I1 108.18(4) . 53_666 ?
I1 Cu1 I1 110.73(4) . 53_666 ?
I1 Cu1 I1 110.73(4) 57_666 53_666 ?
N1 Cu1 Cu1 125.3 . 51_565 ?
I1 Cu1 Cu1 55.39(2) . 51_565 ?
I1 Cu1 Cu1 55.39(2) 57_666 51_565 ?
I1 Cu1 Cu1 126.56(4) 53_666 51_565 ?
N1 Cu1 Cu1 125.264(1) . 52_655 ?
I1 Cu1 Cu1 126.56(4) . 52_655 ?
I1 Cu1 Cu1 55.39(2) 57_666 52_655 ?
I1 Cu1 Cu1 55.39(2) 53_666 52_655 ?
Cu1 Cu1 Cu1 90.0 51_565 52_655 ?
N1 Cu1 Cu1 125.3 . 50_556 ?
I1 Cu1 Cu1 55.39(2) . 50_556 ?
I1 Cu1 Cu1 126.56(4) 57_666 50_556 ?
I1 Cu1 Cu1 55.39(2) 53_666 50_556 ?
Cu1 Cu1 Cu1 90.0 51_565 50_556 ?
Cu1 Cu1 Cu1 90.0 52_655 50_556 ?
C2 N1 C2 111.5(13) 7_665 10_656 ?
C2 N1 C2 111.5(13) 7_665 . ?
C2 N1 C2 111.5(13) 10_656 . ?
C2 N1 C1 34.2(10) 7_665 . ?
C2 N1 C1 78.0(11) 10_656 . ?
C2 N1 C1 133.6(14) . . ?
C2 N1 C1 78.0(11) 7_665 61_665 ?
C2 N1 C1 34.2(10) 10_656 61_665 ?
C2 N1 C1 133.6(14) . 61_665 ?
C1 N1 C1 44(2) . 61_665 ?
C2 N1 C1 133.6(14) 7_665 7_665 ?
C2 N1 C1 34.2(10) 10_656 7_665 ?
C2 N1 C1 78.0(11) . 7_665 ?
C1 N1 C1 106.0(10) . 7_665 ?
C1 N1 C1 66(2) 61_665 7_665 ?
C2 N1 C1 34.2(10) 7_665 67 ?
C2 N1 C1 133.6(14) 10_656 67 ?
C2 N1 C1 78.0(11) . 67 ?
C1 N1 C1 66(2) . 67 ?
C1 N1 C1 106.0(10) 61_665 67 ?
C1 N1 C1 133.0(19) 7_665 67 ?
C2 N1 C1 133.6(14) 7_665 70_656 ?
C2 N1 C1 78.0(11) 10_656 70_656 ?
C2 N1 C1 34.2(10) . 70_656 ?
C1 N1 C1 133.0(19) . 70_656 ?
C1 N1 C1 106.0(10) 61_665 70_656 ?
C1 N1 C1 44(2) 7_665 70_656 ?
C1 N1 C1 106.0(10) 67 70_656 ?
C2 N1 C1 78.0(11) 7_665 10_656 ?
C2 N1 C1 133.6(14) 10_656 10_656 ?
C2 N1 C1 34.2(10) . 10_656 ?
C1 N1 C1 106.0(10) . 10_656 ?
C1 N1 C1 133.0(19) 61_665 10_656 ?
C1 N1 C1 106.0(10) 7_665 10_656 ?
C1 N1 C1 44(2) 67 10_656 ?
C1 N1 C1 66(2) 70_656 10_656 ?
C2 N1 Cu1 107.4(14) 7_665 . ?
C2 N1 Cu1 107.4(14) 10_656 . ?
C2 N1 Cu1 107.4(14) . . ?
C1 N1 Cu1 112.7(9) . . ?
C1 N1 Cu1 112.7(9) 61_665 . ?
C1 N1 Cu1 112.7(9) 7_665 . ?
C1 N1 Cu1 112.7(9) 67 . ?
C1 N1 Cu1 112.7(9) 70_656 . ?
C1 N1 Cu1 112.7(9) 10_656 . ?
C2 C1 C1 138(4) 7_665 61_665 ?
C2 C1 N1 71(3) 7_665 . ?
C1 C1 N1 68.0(10) 61_665 . ?
C2 C1 C1 89(4) 7_665 46_554 ?
C1 C1 C1 99.4(16) 61_665 46_554 ?
N1 C1 C1 111.2(10) . 46_554 ?
C2 C1 C1 21(3) 7_665 67 ?
C1 C1 C1 120.000(7) 61_665 67 ?
N1 C1 C1 57.1(10) . 67 ?
C1 C1 C1 80.6(16) 46_554 67 ?
C2 C1 C2 116(3) 7_665 73_655 ?
C1 C1 C2 71.5(8) 61_665 73_655 ?
N1 C1 C2 108(2) . 73_655 ?
C1 C1 C2 29.6(14) 46_554 73_655 ?
C1 C1 C2 103.0(15) 67 73_655 ?
C2 C1 C2 120(5) 7_665 10_656 ?
C1 C1 C2 18.2(13) 61_665 10_656 ?
N1 C1 C2 50.2(15) . 10_656 ?
C1 C1 C2 101.6(19) 46_554 10_656 ?
C1 C1 C2 102.3(13) 67 10_656 ?
C2 C1 C2 78.1(18) 73_655 10_656 ?
C2 C1 C1 125(3) 7_665 82_554 ?
C1 C1 C1 48.2(9) 61_665 82_554 ?
N1 C1 C1 88.7(7) . 82_554 ?
C1 C1 C1 51.2(19) 46_554 82_554 ?
C1 C1 C1 105.8(7) 67 82_554 ?
C2 C1 C1 24.9(12) 73_655 82_554 ?
C2 C1 C1 53.2(12) 10_656 82_554 ?
C2 C1 C1 58(3) 7_665 79_545 ?
C1 C1 C1 113.3(8) 61_665 79_545 ?
N1 C1 C1 88.7(7) . 79_545 ?
C1 C1 C1 32.5(18) 46_554 79_545 ?
C1 C1 C1 48.2(9) 67 79_545 ?
C2 C1 C1 57.7(13) 73_655 79_545 ?
C2 C1 C1 105.5(14) 10_656 79_545 ?
C1 C1 C1 71.0(14) 82_554 79_545 ?
C1 C2 C1 138(7) 70_656 10_656 ?
C1 C2 N1 75(4) 70_656 . ?
C1 C2 N1 75(4) 10_656 . ?
C1 C2 C1 97(3) 70_656 37_545 ?
C1 C2 C1 62(3) 10_656 37_545 ?
N1 C2 C1 102(2) . 37_545 ?
C1 C2 C1 62(3) 70_656 73_655 ?
C1 C2 C1 97(3) 10_656 73_655 ?
N1 C2 C1 102(2) . 73_655 ?
C1 C2 C1 37.0(17) 37_545 73_655 ?
C1 C2 C1 117(5) 70_656 67 ?
C1 C2 C1 24(3) 10_656 67 ?
N1 C2 C1 51.8(13) . 67 ?
C1 C2 C1 69.1(16) 37_545 67 ?
C1 C2 C1 96(2) 73_655 67 ?
C1 C2 C1 24(3) 70_656 7_665 ?
C1 C2 C1 117(5) 10_656 7_665 ?
N1 C2 C1 51.8(13) . 7_665 ?
C1 C2 C1 96(2) 37_545 7_665 ?
C1 C2 C1 69.1(16) 73_655 7_665 ?
C1 C2 C1 95(3) 67 7_665 ?
I3 I2 I3 180.000(2) 9_554 89_654 ?
I3 I2 I4 0.000(1) 9_554 9_554 ?
I3 I2 I4 180.000(1) 89_654 9_554 ?
I3 I2 I4 180.000(2) 9_554 89_654 ?
I3 I2 I4 0.0 89_654 89_654 ?
I4 I2 I4 180.0 9_554 89_654 ?
I4 I3 I2 180.000(4) . 5_655 ?
I4 I3 I3 180.000(4) . 37_545 ?
I2 I3 I3 0.000(1) 5_655 37_545 ?
I4 I3 I4 26.0(4) . 65_765 ?
I2 I3 I4 154.0(4) 5_655 65_765 ?
I3 I3 I4 154.0(4) 37_545 65_765 ?
I4 I3 I4 26.0(4) . 17_556 ?
I2 I3 I4 154.0(4) 5_655 17_556 ?
I3 I3 I4 154.0(4) 37_545 17_556 ?
I4 I3 I4 52.0(9) 65_765 17_556 ?
I3 I4 I4 135.000(1) . 65_765 ?
I3 I4 I4 135.000(3) . 17_556 ?
I4 I4 I4 90.000(1) 65_765 17_556 ?
I3 I4 I4 180.000(5) . 49_766 ?
I4 I4 I4 45.000(1) 65_765 49_766 ?
I4 I4 I4 45.000(1) 17_556 49_766 ?
I3 I4 I2 0.000(2) . 5_655 ?
I4 I4 I2 135.000(1) 65_765 5_655 ?
I4 I4 I2 135.000(1) 17_556 5_655 ?
I4 I4 I2 180.000(2) 49_766 5_655 ?
I3 I4 I3 116.0(4) . 65_765 ?
I4 I4 I3 19.0(4) 65_765 65_765 ?
I4 I4 I3 109.0(4) 17_556 65_765 ?
I4 I4 I3 64.0(4) 49_766 65_765 ?
I2 I4 I3 116.0(4) 5_655 65_765 ?
I3 I4 I3 116.0(4) . 17_556 ?
I4 I4 I3 109.0(4) 65_765 17_556 ?
I4 I4 I3 19.0(4) 17_556 17_556 ?
I4 I4 I3 64.0(4) 49_766 17_556 ?
I2 I4 I3 116.0(4) 5_655 17_556 ?
I3 I4 I3 128.0(9) 65_765 17_556 ?
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.165
#=========================END