# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Vito Lippolis'
_publ_contact_author_email       lippolis@unica.it
loop_
_publ_author_name
M.A.Tetilla
M.C.Aragoni
M.Arca
C.Caltagirone
C.Bazzicalupi
;
A.Bencini
;
A.Garau
F.Isaia
A.Laguna
V.Lippolis
V.Meli

data_exp_LCuCN
_database_code_depnum_ccdc_archive 'CCDC 796944'
#TrackingRef '- LCuCN.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H23 B Cu F4 N5 O0.50'
_chemical_formula_weight         455.75

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_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                   6.9541(6)
_cell_length_b                   9.935(1)
_cell_length_c                   14.552(1)
_cell_angle_alpha                84.396(8)
_cell_angle_beta                 80.834(8)
_cell_angle_gamma                82.115(8)
_cell_volume                     980.20(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    1713
_cell_measurement_theta_min      4.1396
_cell_measurement_theta_max      27.8782

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_min  0.71925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298
_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       ?
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5972
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         26.34
_reflns_number_total             3688
_reflns_number_gt                1991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SIR97 (Altomare 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
ISOR restraints were applied for the CN- ion, atoms N20 and C21, which was
likely affected by some not solved positional disorder. The oxygen atom belonging to a disordered cocrystallized water molecule has been refined with population parameter 0.5
;

_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^)+(0.0797P)^2^+0.0000P] 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         3688
_refine_ls_number_parameters     262
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.916
_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 0.04054(10) 0.28350(7) 0.23070(5) 0.0437(3) Uani 1 1 d . . .
N4 N -0.0466(7) 0.4202(5) 0.3288(3) 0.0497(13) Uani 1 1 d . . .
H4 H -0.1674 0.4634 0.3204 0.060 Uiso 1 1 calc R . .
N2 N 0.1339(6) 0.1126(4) 0.1615(3) 0.0410(11) Uani 1 1 d . . .
N1 N 0.0911(7) 0.1458(5) 0.3465(3) 0.0473(12) Uani 1 1 d . . .
N7 N 0.3263(7) 0.3341(5) 0.2407(3) 0.0548(13) Uani 1 1 d . . .
H7 H 0.3913 0.3550 0.1828 0.066 Uiso 1 1 calc R . .
C14 C 0.2341(7) -0.0244(6) 0.0290(4) 0.0446(15) Uani 1 1 d . . .
C17 C 0.2664(9) 0.2132(7) -0.0856(4) 0.0574(17) Uani 1 1 d . . .
H17 H 0.2796 0.2927 -0.1242 0.069 Uiso 1 1 calc R . .
C19 C 0.1920(7) 0.1040(6) 0.0673(4) 0.0410(14) Uani 1 1 d . . .
F4 F 0.6422(8) -0.3386(5) 0.3137(4) 0.1244(18) Uani 1 1 d . . .
C15 C 0.2878(8) -0.0268(7) -0.0688(5) 0.0538(17) Uani 1 1 d . . .
H15 H 0.3137 -0.1103 -0.0952 0.065 Uiso 1 1 calc R . .
N20 N -0.1592(9) 0.3657(6) 0.1501(5) 0.0884(19) Uani 1 1 d U . .
C16 C 0.3025(8) 0.0894(7) -0.1251(5) 0.0569(17) Uani 1 1 d . . .
H16 H 0.3364 0.0860 -0.1894 0.068 Uiso 1 1 calc R . .
C11 C 0.1258(8) -0.0012(6) 0.2177(4) 0.0479(15) Uani 1 1 d . . .
C21 C -0.2822(9) 0.4073(7) 0.1107(5) 0.0634(18) Uani 1 1 d U . .
C18 C 0.2119(8) 0.2226(6) 0.0082(4) 0.0490(15) Uani 1 1 d . . .
H18 H 0.1881 0.3074 0.0327 0.059 Uiso 1 1 calc R . .
C13 C 0.2229(8) -0.1421(6) 0.0900(5) 0.0570(17) Uani 1 1 d . . .
H13 H 0.2486 -0.2278 0.0668 0.068 Uiso 1 1 calc R . .
C3 C -0.0604(10) 0.3500(7) 0.4245(4) 0.0633(18) Uani 1 1 d . . .
H3A H 0.0490 0.3676 0.4535 0.076 Uiso 1 1 calc R . .
H3B H -0.1807 0.3871 0.4619 0.076 Uiso 1 1 calc R . .
C12 C 0.1747(9) -0.1304(6) 0.1827(5) 0.0582(17) Uani 1 1 d . . .
H12 H 0.1738 -0.2083 0.2237 0.070 Uiso 1 1 calc R . .
C10 C 0.0571(9) 0.0144(6) 0.3196(4) 0.0553(16) Uani 1 1 d . . .
H10A H -0.0821 0.0059 0.3334 0.066 Uiso 1 1 calc R . .
H10B H 0.1259 -0.0581 0.3561 0.066 Uiso 1 1 calc R . .
F1 F 0.6205(11) -0.3500(7) 0.4644(4) 0.161(2) Uani 1 1 d . . .
C8 C 0.4234(9) 0.2076(7) 0.2826(5) 0.069(2) Uani 1 1 d . . .
H8A H 0.5416 0.2267 0.3038 0.083 Uiso 1 1 calc R . .
H8B H 0.4619 0.1426 0.2355 0.083 Uiso 1 1 calc R . .
C2 C -0.0583(10) 0.2008(7) 0.4233(4) 0.0633(18) Uani 1 1 d . . .
H2A H -0.1871 0.1813 0.4149 0.076 Uiso 1 1 calc R . .
H2B H -0.0290 0.1562 0.4826 0.076 Uiso 1 1 calc R . .
F3 F 0.6731(11) -0.1575(7) 0.3810(5) 0.182(3) Uani 1 1 d . . .
C5 C 0.0943(10) 0.5196(6) 0.3090(5) 0.0648(19) Uani 1 1 d . . .
H5A H 0.0733 0.5793 0.3596 0.078 Uiso 1 1 calc R . .
H5B H 0.0716 0.5753 0.2522 0.078 Uiso 1 1 calc R . .
F2 F 0.3934(9) -0.2344(6) 0.3955(5) 0.173(3) Uani 1 1 d . . .
C6 C 0.3001(10) 0.4537(7) 0.2979(5) 0.072(2) Uani 1 1 d . . .
H6A H 0.3367 0.4242 0.3589 0.087 Uiso 1 1 calc R . .
H6B H 0.3860 0.5194 0.2680 0.087 Uiso 1 1 calc R . .
C9 C 0.2930(9) 0.1448(7) 0.3641(5) 0.0624(18) Uani 1 1 d . . .
H9A H 0.3485 0.0514 0.3781 0.075 Uiso 1 1 calc R . .
H9B H 0.2910 0.1943 0.4186 0.075 Uiso 1 1 calc R . .
B1 B 0.5842(13) -0.2646(9) 0.3896(6) 0.065(2) Uani 1 1 d . . .
OW O 0.3718(19) -0.4749(12) 0.0676(9) 0.125(4) Uani 0.50 1 d P . .

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 0.0507(5) 0.0417(5) 0.0399(4) -0.0075(3) -0.0106(3) -0.0029(3)
N4 0.054(3) 0.050(3) 0.042(3) -0.012(2) -0.005(2) 0.005(2)
N2 0.051(3) 0.035(3) 0.040(3) -0.002(2) -0.013(2) -0.010(2)
N1 0.057(3) 0.045(3) 0.040(3) 0.001(2) -0.012(2) -0.002(2)
N7 0.054(3) 0.070(4) 0.042(3) -0.013(3) -0.001(2) -0.015(3)
C14 0.029(3) 0.047(4) 0.061(4) -0.021(3) -0.007(3) -0.004(2)
C17 0.066(4) 0.066(5) 0.041(4) -0.004(3) -0.008(3) -0.011(3)
C19 0.042(3) 0.044(4) 0.041(4) -0.013(3) -0.009(3) -0.008(2)
F4 0.149(4) 0.125(4) 0.099(4) -0.043(4) -0.015(3) 0.005(3)
C15 0.045(3) 0.063(5) 0.059(4) -0.039(4) -0.009(3) -0.003(3)
N20 0.092(2) 0.085(3) 0.089(3) -0.0122(18) -0.0113(18) -0.0108(18)
C16 0.054(4) 0.078(5) 0.039(4) -0.020(4) -0.004(3) -0.003(3)
C11 0.049(3) 0.047(4) 0.051(4) -0.004(3) -0.012(3) -0.011(3)
C21 0.062(2) 0.067(2) 0.063(2) -0.0043(18) -0.0205(18) -0.0012(18)
C18 0.062(4) 0.040(4) 0.046(4) -0.011(3) -0.004(3) -0.008(3)
C13 0.061(4) 0.043(4) 0.072(5) -0.019(4) -0.012(4) -0.012(3)
C3 0.075(4) 0.065(5) 0.042(4) -0.006(3) 0.004(3) 0.002(3)
C12 0.074(4) 0.037(4) 0.064(5) -0.007(3) -0.008(4) -0.011(3)
C10 0.075(4) 0.043(4) 0.047(4) 0.002(3) -0.002(3) -0.016(3)
F1 0.250(7) 0.141(5) 0.109(5) 0.022(4) -0.095(5) -0.027(5)
C8 0.052(4) 0.091(6) 0.065(5) -0.020(4) -0.010(4) 0.001(4)
C2 0.079(5) 0.068(5) 0.039(4) -0.007(3) 0.003(3) -0.007(4)
F3 0.243(7) 0.166(6) 0.160(6) -0.036(5) 0.009(5) -0.136(6)
C5 0.083(5) 0.050(4) 0.063(5) -0.020(3) -0.001(4) -0.015(4)
F2 0.100(4) 0.167(6) 0.220(8) 0.016(5) 0.014(4) 0.035(4)
C6 0.072(5) 0.088(5) 0.066(5) -0.029(4) 0.001(4) -0.039(4)
C9 0.076(5) 0.056(4) 0.060(5) -0.007(3) -0.035(4) 0.006(3)
B1 0.069(6) 0.065(6) 0.061(6) -0.011(5) -0.001(5) -0.017(5)
OW 0.158(11) 0.122(11) 0.101(10) 0.011(8) -0.044(8) -0.023(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 N2 2.035(4) . ?
Cu1 N4 2.032(4) . ?
Cu1 N20 1.998(7) . ?
Cu1 N1 2.107(5) . ?
Cu1 N7 2.146(5) . ?
N4 C5 1.463(7) . ?
N4 C3 1.490(7) . ?
N2 C11 1.331(7) . ?
N2 C19 1.373(7) . ?
N1 C10 1.459(7) . ?
N1 C9 1.466(7) . ?
N1 C2 1.490(7) . ?
N7 C8 1.469(8) . ?
N7 C6 1.491(7) . ?
C14 C13 1.401(8) . ?
C14 C15 1.415(8) . ?
C14 C19 1.417(7) . ?
C17 C18 1.366(8) . ?
C17 C16 1.384(8) . ?
C19 C18 1.398(8) . ?
F4 B1 1.363(9) . ?
C15 C16 1.355(8) . ?
N20 C21 1.116(8) . ?
C11 C12 1.406(8) . ?
C11 C10 1.500(8) . ?
C13 C12 1.350(8) . ?
C3 C2 1.482(8) . ?
F1 B1 1.348(10) . ?
C8 C9 1.512(9) . ?
F3 B1 1.289(9) . ?
C5 C6 1.481(9) . ?
F2 B1 1.310(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 165.36(18) . . ?
N2 Cu1 N20 97.0(2) . . ?
N4 Cu1 N20 94.2(2) . . ?
N2 Cu1 N1 81.64(18) . . ?
N4 Cu1 N1 83.78(18) . . ?
N20 Cu1 N1 144.5(2) . . ?
N2 Cu1 N7 96.66(18) . . ?
N4 Cu1 N7 82.85(18) . . ?
N20 Cu1 N7 131.6(2) . . ?
N1 Cu1 N7 83.49(19) . . ?
C5 N4 C3 114.9(5) . . ?
C5 N4 Cu1 105.3(3) . . ?
C3 N4 Cu1 110.7(4) . . ?
C11 N2 C19 119.5(5) . . ?
C11 N2 Cu1 112.6(4) . . ?
C19 N2 Cu1 127.8(4) . . ?
C10 N1 C9 112.0(5) . . ?
C10 N1 C2 113.8(4) . . ?
C9 N1 C2 112.9(5) . . ?
C10 N1 Cu1 104.7(3) . . ?
C9 N1 Cu1 109.5(3) . . ?
C2 N1 Cu1 103.2(3) . . ?
C8 N7 C6 115.1(5) . . ?
C8 N7 Cu1 103.3(4) . . ?
C6 N7 Cu1 107.9(3) . . ?
C13 C14 C15 123.5(6) . . ?
C13 C14 C19 118.3(6) . . ?
C15 C14 C19 118.2(6) . . ?
C18 C17 C16 122.3(6) . . ?
N2 C19 C18 120.0(5) . . ?
N2 C19 C14 120.7(5) . . ?
C18 C19 C14 119.3(5) . . ?
C16 C15 C14 121.6(5) . . ?
C21 N20 Cu1 174.2(7) . . ?
C15 C16 C17 119.0(6) . . ?
N2 C11 C12 121.5(6) . . ?
N2 C11 C10 117.1(5) . . ?
C12 C11 C10 121.4(6) . . ?
C17 C18 C19 119.6(5) . . ?
C12 C13 C14 119.6(6) . . ?
C2 C3 N4 112.0(5) . . ?
C13 C12 C11 120.4(6) . . ?
N1 C10 C11 111.7(4) . . ?
N7 C8 C9 112.5(5) . . ?
C3 C2 N1 110.9(5) . . ?
N4 C5 C6 112.2(5) . . ?
C5 C6 N7 111.3(5) . . ?
N1 C9 C8 113.1(5) . . ?
F3 B1 F2 112.2(8) . . ?
F3 B1 F1 113.5(8) . . ?
F2 B1 F1 107.6(7) . . ?
F3 B1 F4 110.7(7) . . ?
F2 B1 F4 106.2(8) . . ?
F1 B1 F4 106.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.087

#===END

# Attachment '- LCuI.cif'

data_LCuI
_database_code_depnum_ccdc_archive 'CCDC 796945'
#TrackingRef '- LCuI.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cu I2 N4'
_chemical_formula_weight         587.73

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           orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   15.858(1)
_cell_length_b                   7.8424(4)
_cell_length_c                   31.456(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3912.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    2400
_cell_measurement_theta_min      4.1340
_cell_measurement_theta_max      24.9698

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_min  0.76704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298
_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       ?
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12965
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         4.14
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5506
_reflns_number_gt                2569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SIR97 (Altomare 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0335P)^2^+0.0000P] 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         5506
_refine_ls_number_parameters     415
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_restrained_S_all      0.752
_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 0.67924(8) 0.07863(14) 0.51843(4) 0.0556(4) Uani 1 1 d U . .
I3 I 0.82420(9) 0.21570(16) 0.76381(5) 0.0668(5) Uani 1 1 d U . .
I2 I 0.58823(8) 0.08307(14) 0.64178(4) 0.0529(3) Uani 1 1 d U . .
Cu1 Cu 0.73543(14) -0.1056(2) 0.45651(6) 0.0430(6) Uani 1 1 d U . .
Cu2 Cu 0.53721(14) -0.1050(2) 0.70412(6) 0.0406(6) Uani 1 1 d U . .
I4 I 0.45179(10) 0.23112(16) 0.40128(6) 0.0730(5) Uani 1 1 d U . .
N2A N 0.8222(9) -0.2375(15) 0.4894(5) 0.036(4) Uani 1 1 d U . .
N4B N 0.4640(9) -0.0750(16) 0.7599(5) 0.050(4) Uani 1 1 d U . .
H4B H 0.4179 -0.0093 0.7544 0.060 Uiso 1 1 calc R . .
N2B N 0.4488(9) -0.2333(16) 0.6720(5) 0.039(4) Uani 1 1 d U . .
N4A N 0.8127(9) -0.0902(17) 0.4002(4) 0.051(4) Uani 1 1 d U . .
H4A H 0.8595 -0.0267 0.4056 0.061 Uiso 1 1 calc R . .
N1B N 0.5623(10) -0.3501(17) 0.7274(5) 0.049(4) Uani 1 1 d U . .
N7B N 0.6313(10) -0.0367(16) 0.7415(4) 0.050(4) Uani 1 1 d U . .
H7B H 0.6676 0.0240 0.7251 0.060 Uiso 1 1 calc R . .
N7A N 0.6424(11) -0.0351(18) 0.4167(5) 0.059(5) Uani 1 1 d U . .
H7A H 0.6037 0.0266 0.4315 0.071 Uiso 1 1 calc R . .
C11B C 0.4645(12) -0.399(2) 0.6690(5) 0.048(5) Uani 1 1 d U . .
C12B C 0.4105(13) -0.504(2) 0.6452(6) 0.057(5) Uani 1 1 d U . .
H12B H 0.4219 -0.6201 0.6442 0.069 Uiso 1 1 calc R . .
C17B C 0.2888(13) 0.076(2) 0.6419(7) 0.066(5) Uani 1 1 d U . .
H17B H 0.2762 0.1897 0.6468 0.080 Uiso 1 1 calc R . .
C18B C 0.3550(14) 0.002(2) 0.6590(5) 0.054(6) Uani 1 1 d U . .
H18B H 0.3899 0.0687 0.6759 0.064 Uiso 1 1 calc R . .
C19B C 0.3765(13) -0.167(2) 0.6534(5) 0.047(5) Uani 1 1 d U . .
C14B C 0.3216(12) -0.270(2) 0.6283(7) 0.049(6) Uani 1 1 d U . .
C6B C 0.5927(12) 0.0890(19) 0.7724(6) 0.057(5) Uani 1 1 d U . .
H6B1 H 0.6340 0.1212 0.7937 0.069 Uiso 1 1 calc R . .
H6B2 H 0.5754 0.1911 0.7573 0.069 Uiso 1 1 calc R . .
C8B C 0.6797(13) -0.186(2) 0.7580(7) 0.072(6) Uani 1 1 d U . .
H8B1 H 0.7395 -0.1676 0.7534 0.086 Uiso 1 1 calc R . .
H8B2 H 0.6701 -0.1981 0.7883 0.086 Uiso 1 1 calc R . .
C10B C 0.5373(12) -0.460(2) 0.6947(5) 0.053(5) Uani 1 1 d U . .
H10A H 0.5228 -0.5694 0.7070 0.063 Uiso 1 1 calc R . .
H10B H 0.5849 -0.4779 0.6758 0.063 Uiso 1 1 calc R . .
C3B C 0.4372(11) -0.2512(18) 0.7723(8) 0.060(6) Uani 1 1 d U . .
H3B1 H 0.3894 -0.2857 0.7551 0.072 Uiso 1 1 calc R . .
H3B2 H 0.4196 -0.2515 0.8019 0.072 Uiso 1 1 calc R . .
C6A C 0.6810(12) 0.075(2) 0.3851(6) 0.059(6) Uani 1 1 d U . .
H6A1 H 0.6953 0.1830 0.3980 0.070 Uiso 1 1 calc R . .
H6A2 H 0.6410 0.0962 0.3624 0.070 Uiso 1 1 calc R . .
C2A C 0.7642(12) -0.386(2) 0.3960(6) 0.049(5) Uani 1 1 d U . .
H2A1 H 0.7852 -0.5025 0.3964 0.058 Uiso 1 1 calc R . .
H2A2 H 0.7300 -0.3729 0.3706 0.058 Uiso 1 1 calc R . .
C15B C 0.2506(13) -0.195(2) 0.6097(6) 0.053(5) Uani 1 1 d U . .
H15B H 0.2134 -0.2598 0.5936 0.064 Uiso 1 1 calc R . .
C9B C 0.6530(12) -0.343(2) 0.7359(6) 0.050(5) Uani 1 1 d U . .
H9B1 H 0.6831 -0.3516 0.7091 0.060 Uiso 1 1 calc R . .
H9B2 H 0.6686 -0.4408 0.7531 0.060 Uiso 1 1 calc R . .
C5B C 0.5181(12) 0.009(2) 0.7933(5) 0.053(5) Uani 1 1 d U . .
H5B1 H 0.4857 0.0947 0.8083 0.063 Uiso 1 1 calc R . .
H5B2 H 0.5367 -0.0758 0.8138 0.063 Uiso 1 1 calc R . .
C5A C 0.7617(14) -0.008(2) 0.3664(6) 0.066(6) Uani 1 1 d U . .
H5A1 H 0.7459 -0.0930 0.3454 0.079 Uiso 1 1 calc R . .
H5A2 H 0.7952 0.0783 0.3523 0.079 Uiso 1 1 calc R . .
C13B C 0.3434(13) -0.445(2) 0.6239(5) 0.052(5) Uani 1 1 d U . .
H13B H 0.3118 -0.5173 0.6066 0.063 Uiso 1 1 calc R . .
C17A C 0.9836(12) 0.074(2) 0.5223(6) 0.057(5) Uani 1 1 d U . .
H17A H 0.9972 0.1882 0.5186 0.068 Uiso 1 1 calc R . .
C2B C 0.5109(13) -0.381(2) 0.7661(6) 0.062(6) Uani 1 1 d U . .
H2B1 H 0.5476 -0.3755 0.7908 0.075 Uiso 1 1 calc R . .
H2B2 H 0.4876 -0.4949 0.7647 0.075 Uiso 1 1 calc R . .
C8A C 0.5981(12) -0.189(2) 0.3968(6) 0.061(6) Uani 1 1 d U . .
H8A1 H 0.6191 -0.2087 0.3683 0.073 Uiso 1 1 calc R . .
H8A2 H 0.5378 -0.1690 0.3953 0.073 Uiso 1 1 calc R . .
C16B C 0.2370(15) -0.029(2) 0.6153(6) 0.072(6) Uani 1 1 d U . .
H16B H 0.1917 0.0210 0.6013 0.086 Uiso 1 1 calc R . .
C19A C 0.8930(12) -0.164(2) 0.5092(5) 0.036(5) Uani 1 1 d U . .
C18A C 0.9140(12) 0.006(2) 0.5033(5) 0.038(5) Uani 1 1 d U . .
H18A H 0.8802 0.0745 0.4862 0.045 Uiso 1 1 calc R . .
N1A N 0.7088(10) -0.3565(16) 0.4353(5) 0.049(4) Uani 1 1 d U . .
C15A C 1.0137(13) -0.191(2) 0.5542(6) 0.060(6) Uani 1 1 d U . .
H15A H 1.0468 -0.2523 0.5732 0.072 Uiso 1 1 calc R . .
C12A C 0.8583(12) -0.512(2) 0.5179(6) 0.048(5) Uani 1 1 d U . .
H12A H 0.8476 -0.6281 0.5186 0.057 Uiso 1 1 calc R . .
C11A C 0.8049(12) -0.397(2) 0.4938(5) 0.050(5) Uani 1 1 d U . .
C3A C 0.8362(12) -0.268(2) 0.3938(8) 0.066(6) Uani 1 1 d U . .
H3A1 H 0.8772 -0.3000 0.4152 0.079 Uiso 1 1 calc R . .
H3A2 H 0.8630 -0.2791 0.3662 0.079 Uiso 1 1 calc R . .
C14A C 0.9469(13) -0.270(2) 0.5351(7) 0.053(6) Uani 1 1 d U . .
C13A C 0.9246(14) -0.444(2) 0.5395(6) 0.072(6) Uani 1 1 d U . .
H13A H 0.9559 -0.5131 0.5575 0.087 Uiso 1 1 calc R . .
C10A C 0.7270(12) -0.461(2) 0.4685(6) 0.050(5) Uani 1 1 d U . .
H10C H 0.7379 -0.5754 0.4579 0.060 Uiso 1 1 calc R . .
H10D H 0.6787 -0.4672 0.4874 0.060 Uiso 1 1 calc R . .
C9A C 0.6179(17) -0.348(3) 0.4265(8) 0.097(8) Uani 1 1 d U . .
H9A1 H 0.5871 -0.3368 0.4530 0.116 Uiso 1 1 calc R . .
H9A2 H 0.5997 -0.4518 0.4126 0.116 Uiso 1 1 calc R . .
C16A C 1.0324(14) -0.028(2) 0.5465(6) 0.060(6) Uani 1 1 d U . .
H16A H 1.0814 0.0169 0.5583 0.072 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 0.0579(10) 0.0553(7) 0.0537(7) -0.0001(7) 0.0053(8) 0.0120(7)
I3 0.0624(10) 0.0621(8) 0.0761(11) -0.0061(8) 0.0048(10) -0.0133(7)
I2 0.0544(9) 0.0557(7) 0.0485(7) -0.0005(7) 0.0022(8) -0.0065(7)
Cu1 0.0381(15) 0.0454(12) 0.0455(14) 0.0011(11) -0.0034(13) 0.0023(11)
Cu2 0.0348(15) 0.0416(12) 0.0455(14) -0.0012(11) -0.0041(13) -0.0042(11)
I4 0.0733(11) 0.0729(9) 0.0728(11) -0.0215(8) 0.0008(10) 0.0116(8)
N2A 0.036(7) 0.035(7) 0.037(8) 0.000(5) 0.010(6) 0.001(6)
N4B 0.043(8) 0.047(7) 0.059(8) 0.001(6) 0.007(7) 0.005(6)
N2B 0.040(7) 0.040(7) 0.035(8) -0.007(5) 0.001(6) -0.001(6)
N4A 0.050(8) 0.056(6) 0.047(7) 0.002(6) 0.011(7) -0.014(6)
N1B 0.041(8) 0.048(7) 0.059(8) -0.009(6) 0.008(7) 0.007(6)
N7B 0.042(8) 0.056(7) 0.051(7) 0.010(6) -0.008(7) -0.002(6)
N7A 0.053(8) 0.061(7) 0.063(8) 0.001(6) -0.008(7) 0.010(7)
C11B 0.056(9) 0.045(8) 0.043(8) -0.004(7) 0.000(7) -0.007(8)
C12B 0.062(9) 0.049(7) 0.061(9) -0.007(7) -0.003(8) -0.013(7)
C17B 0.071(9) 0.053(8) 0.075(9) 0.000(8) 0.006(8) 0.008(8)
C18B 0.045(10) 0.061(9) 0.055(9) 0.007(7) -0.005(8) -0.005(7)
C19B 0.049(9) 0.048(8) 0.045(9) 0.003(7) 0.013(8) -0.004(7)
C14B 0.048(9) 0.057(9) 0.042(9) 0.002(7) -0.007(7) -0.005(7)
C6B 0.058(9) 0.052(8) 0.062(9) -0.010(7) -0.011(8) 0.005(7)
C8B 0.060(9) 0.085(9) 0.071(10) -0.015(8) -0.002(8) -0.005(8)
C10B 0.049(9) 0.059(8) 0.050(9) 0.006(7) 0.004(8) -0.007(7)
C3B 0.061(9) 0.059(9) 0.059(10) -0.005(7) 0.010(8) 0.006(7)
C6A 0.060(9) 0.052(8) 0.064(9) 0.016(7) -0.006(8) -0.011(8)
C2A 0.054(9) 0.039(7) 0.052(8) 0.002(7) -0.001(8) 0.006(7)
C15B 0.047(9) 0.057(8) 0.056(9) 0.000(7) -0.006(8) -0.010(7)
C9B 0.049(9) 0.054(8) 0.048(8) -0.003(7) -0.017(8) 0.012(7)
C5B 0.054(9) 0.062(8) 0.042(8) 0.000(7) -0.003(8) 0.010(7)
C5A 0.066(10) 0.071(9) 0.061(9) 0.014(7) -0.006(8) -0.008(8)
C13B 0.050(9) 0.065(9) 0.042(8) -0.008(7) -0.001(7) -0.013(7)
C17A 0.058(9) 0.046(8) 0.066(9) -0.001(7) 0.001(8) -0.004(7)
C2B 0.058(9) 0.062(8) 0.066(9) -0.001(8) -0.007(8) -0.005(7)
C8A 0.050(9) 0.078(9) 0.054(9) 0.006(8) -0.002(8) 0.009(7)
C16B 0.071(10) 0.075(9) 0.069(9) 0.012(8) -0.007(8) -0.009(8)
C19A 0.035(8) 0.046(8) 0.027(8) -0.002(6) 0.008(7) 0.005(7)
C18A 0.030(8) 0.043(7) 0.040(8) -0.006(6) -0.001(7) 0.005(7)
N1A 0.049(8) 0.035(7) 0.063(8) 0.003(6) 0.001(7) -0.003(6)
C15A 0.056(9) 0.067(8) 0.056(9) 0.004(8) -0.019(8) 0.004(8)
C12A 0.050(9) 0.036(7) 0.058(9) 0.000(7) -0.009(8) 0.010(7)
C11A 0.048(9) 0.054(8) 0.047(8) 0.007(7) -0.002(7) 0.008(7)
C3A 0.061(9) 0.072(9) 0.065(10) -0.001(7) 0.006(8) 0.007(8)
C14A 0.056(10) 0.054(9) 0.050(10) -0.010(7) 0.005(8) 0.006(8)
C13A 0.072(10) 0.080(9) 0.065(9) 0.009(8) 0.007(8) 0.010(8)
C10A 0.056(9) 0.047(8) 0.047(9) -0.007(7) 0.002(8) -0.019(7)
C9A 0.093(12) 0.097(11) 0.100(11) 0.006(8) -0.008(9) -0.011(9)
C16A 0.053(9) 0.073(9) 0.055(9) -0.005(7) -0.021(8) 0.008(8)

_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 2.583(2) . ?
I2 Cu2 2.584(2) . ?
Cu1 N2A 2.008(14) . ?
Cu1 N7A 2.013(15) . ?
Cu1 N1A 2.120(13) . ?
Cu1 N4A 2.156(13) . ?
Cu2 N7B 1.974(14) . ?
Cu2 N2B 1.999(14) . ?
Cu2 N1B 2.095(14) . ?
Cu2 N4B 2.118(14) . ?
N2A C11A 1.291(19) . ?
N2A C19A 1.41(2) . ?
N4B C3B 1.498(17) . ?
N4B C5B 1.506(19) . ?
N2B C11B 1.326(19) . ?
N2B C19B 1.39(2) . ?
N4A C3A 1.456(18) . ?
N4A C5A 1.48(2) . ?
N1B C10B 1.398(19) . ?
N1B C9B 1.46(2) . ?
N1B C2B 1.49(2) . ?
N7B C8B 1.49(2) . ?
N7B C6B 1.512(19) . ?
N7A C6A 1.450(19) . ?
N7A C8A 1.53(2) . ?
C11B C12B 1.40(2) . ?
C11B C10B 1.49(2) . ?
C12B C13B 1.34(2) . ?
C17B C18B 1.31(2) . ?
C17B C16B 1.43(2) . ?
C18B C19B 1.38(2) . ?
C19B C14B 1.43(2) . ?
C14B C15B 1.40(3) . ?
C14B C13B 1.42(2) . ?
C6B C5B 1.49(2) . ?
C8B C9B 1.48(2) . ?
C3B C2B 1.56(2) . ?
C6A C5A 1.55(2) . ?
C2A C3A 1.47(2) . ?
C2A N1A 1.54(2) . ?
C15B C16B 1.33(2) . ?
C17A C16A 1.35(2) . ?
C17A C18A 1.36(2) . ?
C8A C9A 1.59(3) . ?
C19A C18A 1.38(2) . ?
C19A C14A 1.44(2) . ?
N1A C10A 1.361(19) . ?
N1A C9A 1.47(3) . ?
C15A C16A 1.33(2) . ?
C15A C14A 1.37(2) . ?
C12A C13A 1.36(2) . ?
C12A C11A 1.45(2) . ?
C11A C10A 1.55(2) . ?
C14A C13A 1.42(2) . ?

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
N2A Cu1 N7A 164.6(6) . . ?
N2A Cu1 N1A 79.6(6) . . ?
N7A Cu1 N1A 85.0(6) . . ?
N2A Cu1 N4A 93.6(6) . . ?
N7A Cu1 N4A 83.7(6) . . ?
N1A Cu1 N4A 84.7(6) . . ?
N2A Cu1 I1 97.8(4) . . ?
N7A Cu1 I1 93.6(4) . . ?
N1A Cu1 I1 133.4(5) . . ?
N4A Cu1 I1 141.6(4) . . ?
N7B Cu2 N2B 165.3(6) . . ?
N7B Cu2 N1B 84.1(6) . . ?
N2B Cu2 N1B 81.2(6) . . ?
N7B Cu2 N4B 83.7(6) . . ?
N2B Cu2 N4B 95.2(6) . . ?
N1B Cu2 N4B 85.2(6) . . ?
N7B Cu2 I2 93.5(4) . . ?
N2B Cu2 I2 97.1(4) . . ?
N1B Cu2 I2 136.8(4) . . ?
N4B Cu2 I2 137.5(4) . . ?
C11A N2A C19A 121.4(15) . . ?
C11A N2A Cu1 114.2(13) . . ?
C19A N2A Cu1 124.2(10) . . ?
C3B N4B C5B 112.4(15) . . ?
C3B N4B Cu2 105.6(11) . . ?
C5B N4B Cu2 108.3(11) . . ?
C11B N2B C19B 119.3(15) . . ?
C11B N2B Cu2 113.5(12) . . ?
C19B N2B Cu2 127.2(11) . . ?
C3A N4A C5A 117.0(16) . . ?
C3A N4A Cu1 101.9(12) . . ?
C5A N4A Cu1 107.7(11) . . ?
C10B N1B C9B 115.9(15) . . ?
C10B N1B C2B 110.4(15) . . ?
C9B N1B C2B 113.2(15) . . ?
C10B N1B Cu2 104.8(12) . . ?
C9B N1B Cu2 102.5(10) . . ?
C2B N1B Cu2 109.3(10) . . ?
C8B N7B C6B 119.9(14) . . ?
C8B N7B Cu2 112.5(10) . . ?
C6B N7B Cu2 104.7(11) . . ?
C6A N7A C8A 112.4(14) . . ?
C6A N7A Cu1 106.3(12) . . ?
C8A N7A Cu1 112.0(10) . . ?
N2B C11B C12B 119.9(18) . . ?
N2B C11B C10B 114.9(16) . . ?
C12B C11B C10B 125.1(17) . . ?
C13B C12B C11B 123.4(18) . . ?
C18B C17B C16B 116.5(19) . . ?
C17B C18B C19B 125(2) . . ?
C18B C19B N2B 120.7(18) . . ?
C18B C19B C14B 117.5(19) . . ?
N2B C19B C14B 121.9(16) . . ?
C15B C14B C13B 124.2(19) . . ?
C15B C14B C19B 119.0(18) . . ?
C13B C14B C19B 116.8(18) . . ?
C5B C6B N7B 109.1(13) . . ?
C9B C8B N7B 110.1(15) . . ?
N1B C10B C11B 114.9(16) . . ?
N4B C3B C2B 110.8(15) . . ?
N7A C6A C5A 111.1(14) . . ?
C3A C2A N1A 112.6(16) . . ?
C16B C15B C14B 119(2) . . ?
N1B C9B C8B 113.5(15) . . ?
C6B C5B N4B 109.1(14) . . ?
N4A C5A C6A 111.0(15) . . ?
C12B C13B C14B 118.4(18) . . ?
C16A C17A C18A 118.7(17) . . ?
N1B C2B C3B 114.2(16) . . ?
N7A C8A C9A 106.7(15) . . ?
C15B C16B C17B 123(2) . . ?
C18A C19A N2A 121.9(16) . . ?
C18A C19A C14A 119.1(17) . . ?
N2A C19A C14A 119.0(15) . . ?
C17A C18A C19A 120.8(18) . . ?
C10A N1A C9A 112.4(17) . . ?
C10A N1A C2A 113.9(14) . . ?
C9A N1A C2A 114.6(16) . . ?
C10A N1A Cu1 106.1(12) . . ?
C9A N1A Cu1 102.2(12) . . ?
C2A N1A Cu1 106.3(10) . . ?
C16A C15A C14A 122(2) . . ?
C13A C12A C11A 118.2(17) . . ?
N2A C11A C12A 122.2(18) . . ?
N2A C11A C10A 115.3(16) . . ?
C12A C11A C10A 122.3(17) . . ?
N4A C3A C2A 113.5(16) . . ?
C15A C14A C13A 126(2) . . ?
C15A C14A C19A 116.5(18) . . ?
C13A C14A C19A 117.5(18) . . ?
C12A C13A C14A 121(2) . . ?
N1A C10A C11A 111.5(15) . . ?
N1A C9A C8A 110.0(18) . . ?
C15A C16A C17A 123(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.133

#===END