Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm
#====================================================================
_journal_coden_Cambridge         1350

# 1. SUBMISSION DETAILS

_publ_contact_author             
;
Zhan Shi
College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
_publ_contact_author_phone       86-431-85168317
_publ_contact_author_fax         86-431-85618624
_publ_contact_author_email       zshi@mail.jlu.edu.cn
_publ_requested_coeditor_name    ?

#==========================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
Coordination Polymer of Copper(I) Iodide with 654 Topology
Constructed from Cu4I4(DABCO)4
;

loop_
_publ_author_name
_publ_author_address

'Minghui Bi'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Guanghua Li'
;College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Jia Hua'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Xiaomin Liu'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Yawei Hu'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
'Zhan Shi'
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
;
Shouhua Feng
;
; College of Chemistry
Jilin University
Changchun, 130012
P. R. China
;
_publ_contact_author_name        'Zhan Shi'
#============================================================
data_CuI
_database_code_depnum_ccdc_archive 'CCDC 296091'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C12 H24 Cu4 I4 N4'
_chemical_formula_sum            'C12 H24 Cu4 I4 N4'
_chemical_formula_weight         986.11

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   Ibam

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

_cell_length_a                   18.473(4)
_cell_length_b                   37.249(7)
_cell_length_c                   15.502(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10667(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6276
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7232
_exptl_absorpt_coefficient_mu    7.780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   Process-auto

_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34850
_diffrn_reflns_av_R_equivalents  0.1350
_diffrn_reflns_av_sigmaI/netI    0.2927
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6276
_reflns_number_gt                3180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.1294P)^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     SHELXL
_refine_ls_extinction_coef       0.00052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6276
_refine_ls_number_parameters     251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2530
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_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 0.28674(17) 0.13092(7) 0.5000 0.0717(8) Uani 1 2 d S . .
Cu2 Cu 0.41243(15) 0.16261(8) 0.5000 0.0697(8) Uani 1 2 d S . .
Cu3 Cu 0.30150(12) 0.19477(6) 0.41509(13) 0.0747(6) Uani 1 1 d . . .
Cu4 Cu 0.18123(17) -0.04406(8) 0.5000 0.0782(8) Uani 1 2 d S . .
Cu5 Cu 0.11732(12) -0.10061(7) 0.58556(16) 0.0872(7) Uani 1 1 d . . .
Cu6 Cu 0.23907(14) -0.10792(8) 0.5000 0.0692(7) Uani 1 2 d S . .
I1 I 0.36221(6) 0.13505(3) 0.34871(7) 0.0670(4) Uani 1 1 d . . .
I2 I 0.17698(8) 0.17679(4) 0.5000 0.0721(5) Uani 1 2 d S . .
I3 I 0.40540(8) 0.23321(4) 0.5000 0.0683(5) Uani 1 2 d S . .
I4 I 0.03986(10) -0.04844(6) 0.5000 0.1119(8) Uani 1 2 d S . .
I5 I 0.23598(6) -0.06912(3) 0.65117(7) 0.0710(4) Uani 1 1 d . . .
I6 I 0.14263(8) -0.16152(4) 0.5000 0.0753(5) Uani 1 2 d S . .
N1 N 0.2508(10) 0.0782(5) 0.5000 0.071(5) Uani 1 2 d S . .
N2 N 0.2110(9) 0.0100(4) 0.5000 0.063(4) Uani 1 2 d S . .
N3 N 0.5214(10) 0.1486(5) 0.5000 0.065(5) Uani 1 2 d S . .
N4 N 0.6556(9) 0.1256(4) 0.5000 0.059(4) Uani 1 2 d S . .
N5 N 0.2695(8) 0.2283(4) 0.3136(9) 0.075(4) Uani 1 1 d . . .
N6 N 0.0456(8) -0.1064(5) 0.6907(12) 0.100(5) Uani 1 1 d . . .
C1 C 0.2065(10) 0.0696(4) 0.4231(10) 0.072(4) Uani 1 1 d . . .
H1A H 0.2344 0.0745 0.3714 0.080 Uiso 1 1 calc . . .
H1B H 0.1640 0.0849 0.4222 0.080 Uiso 1 1 calc . . .
C2 C 0.1823(9) 0.0294(5) 0.4230(12) 0.077(5) Uani 1 1 d . . .
H2A H 0.1299 0.0282 0.4229 0.080 Uiso 1 1 calc . . .
H2B H 0.1998 0.0178 0.3710 0.080 Uiso 1 1 calc . . .
C3 C 0.3138(13) 0.0533(6) 0.5000 0.077(7) Uani 1 2 d S . .
H3A H 0.3433 0.0578 0.5506 0.080 Uiso 0.50 1 calc P . .
H3B H 0.3433 0.0578 0.4494 0.080 Uiso 0.50 1 calc P . .
C4 C 0.2894(9) 0.0129(5) 0.5000 0.061(5) Uani 1 2 d S . .
H4A H 0.3087 0.0010 0.4494 0.080 Uiso 0.50 1 calc P . .
H4B H 0.3087 0.0010 0.5506 0.080 Uiso 0.50 1 calc P . .
C5 C 0.5276(11) 0.1066(7) 0.5000 0.071(6) Uani 1 2 d S . .
H5A H 0.5040 0.0968 0.5507 0.080 Uiso 0.50 1 calc P . .
H5B H 0.5040 0.0968 0.4493 0.080 Uiso 0.50 1 calc P . .
C6 C 0.6069(11) 0.0961(6) 0.5000 0.064(5) Uani 1 2 d S . .
H6A H 0.6165 0.0815 0.5505 0.080 Uiso 0.50 1 calc P . .
H6B H 0.6165 0.0815 0.4495 0.080 Uiso 0.50 1 calc P . .
C7 C 0.5600(8) 0.1620(5) 0.4262(11) 0.072(4) Uani 1 1 d . . .
H7A H 0.5597 0.1880 0.4277 0.080 Uiso 1 1 calc . . .
H7B H 0.5349 0.1544 0.3742 0.080 Uiso 1 1 calc . . .
C8 C 0.6397(8) 0.1487(5) 0.4218(10) 0.066(4) Uani 1 1 d . . .
H8A H 0.6471 0.1349 0.3695 0.080 Uiso 1 1 calc . . .
H8B H 0.6722 0.1692 0.4207 0.080 Uiso 1 1 calc . . .
C9 C 0.301(2) 0.2636(10) 0.318(3) 0.087(9) Uani 0.50 1 d P . .
C9' C 0.240(2) 0.2625(10) 0.344(2) 0.087(9) Uani 0.50 1 d P . .
C10 C 0.186(2) 0.2394(12) 0.312(3) 0.097(9) Uani 0.50 1 d P . .
C10' C 0.222(2) 0.2084(12) 0.254(3) 0.097(9) Uani 0.50 1 d P . .
C11 C 0.279(2) 0.2140(11) 0.2305(19) 0.082(7) Uani 0.50 1 d P . .
C11' C 0.343(2) 0.2369(10) 0.2558(19) 0.082(7) Uani 0.50 1 d P . .
C12 C 0.0299(12) -0.0697(7) 0.7226(15) 0.111(7) Uani 1 1 d U . .
H12A H 0.0717 -0.0605 0.7533 0.080 Uiso 1 1 calc . . .
H12B H 0.0205 -0.0539 0.6740 0.080 Uiso 1 1 calc . . .
C13 C 0.0745(10) -0.1268(6) 0.7640(13) 0.092(6) Uani 1 1 d . . .
H13A H 0.0801 -0.1519 0.7485 0.080 Uiso 1 1 calc . . .
H13B H 0.1214 -0.1175 0.7808 0.080 Uiso 1 1 calc . . .
C14 C -0.0229(9) -0.1232(8) 0.6646(14) 0.107(7) Uani 1 1 d . . .
H14A H -0.0448 -0.1089 0.6193 0.080 Uiso 1 1 calc . . .
H14B H -0.0127 -0.1468 0.6411 0.080 Uiso 1 1 calc . . .

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 0.0836(19) 0.0497(15) 0.0819(19) 0.000 0.000 -0.0006(14)
Cu2 0.0610(16) 0.0634(17) 0.0846(19) 0.000 0.000 0.0133(13)
Cu3 0.0988(15) 0.0593(12) 0.0661(12) 0.0062(9) -0.0062(10) 0.0072(11)
Cu4 0.0792(19) 0.0472(15) 0.108(2) 0.000 0.000 0.0003(14)
Cu5 0.0701(13) 0.0770(15) 0.1145(18) -0.0084(13) 0.0202(12) -0.0019(11)
Cu6 0.0538(15) 0.0626(17) 0.0912(19) 0.000 0.000 0.0077(13)
I1 0.0792(7) 0.0569(6) 0.0651(6) -0.0034(4) -0.0013(5) 0.0071(5)
I2 0.0706(9) 0.0615(9) 0.0842(10) 0.000 0.000 0.0095(7)
I3 0.0769(10) 0.0487(8) 0.0792(10) 0.000 0.000 0.0070(7)
I4 0.0709(11) 0.0782(13) 0.187(2) 0.000 0.000 0.0159(10)
I5 0.0654(7) 0.0673(7) 0.0803(7) -0.0067(5) 0.0041(5) 0.0015(5)
I6 0.0752(10) 0.0469(8) 0.1037(12) 0.000 0.000 -0.0028(7)
N1 0.070(12) 0.044(10) 0.098(14) 0.000 0.000 0.004(9)
N2 0.078(12) 0.041(9) 0.071(11) 0.000 0.000 0.015(8)
N3 0.076(12) 0.060(11) 0.059(10) 0.000 0.000 0.020(9)
N4 0.059(10) 0.033(8) 0.087(12) 0.000 0.000 0.004(7)
N5 0.097(10) 0.059(8) 0.069(8) -0.005(7) -0.016(7) -0.002(8)
N6 0.065(10) 0.119(15) 0.116(13) -0.006(11) 0.032(9) -0.012(9)
C1 0.097(12) 0.043(8) 0.075(10) 0.008(7) -0.023(8) -0.005(8)
C2 0.073(11) 0.057(10) 0.101(13) -0.002(9) -0.002(9) 0.003(8)
C3 0.076(15) 0.039(11) 0.117(19) 0.000 0.000 -0.008(11)
C4 0.030(9) 0.046(11) 0.108(16) 0.000 0.000 0.001(8)
C5 0.050(12) 0.084(17) 0.077(15) 0.000 0.000 -0.009(11)
C6 0.058(12) 0.050(12) 0.083(14) 0.000 0.000 0.016(10)
C7 0.066(10) 0.070(11) 0.081(11) 0.010(8) 0.014(8) 0.019(8)
C8 0.059(9) 0.068(10) 0.070(9) 0.010(8) -0.003(7) 0.012(8)
C9 0.12(3) 0.061(14) 0.077(18) 0.020(12) -0.024(18) 0.00(2)
C9' 0.12(3) 0.061(14) 0.077(18) 0.020(12) -0.024(18) 0.00(2)
C10 0.075(18) 0.09(2) 0.13(2) 0.042(17) -0.006(16) -0.005(14)
C10' 0.075(18) 0.09(2) 0.13(2) 0.042(17) -0.006(16) -0.005(14)
C11 0.12(2) 0.084(18) 0.045(12) 0.009(12) -0.011(12) 0.019(15)
C11' 0.12(2) 0.084(18) 0.045(12) 0.009(12) -0.011(12) 0.019(15)
C12 0.111(7) 0.111(7) 0.111(7) -0.0001(10) 0.0005(10) 0.0000(10)
C13 0.071(12) 0.103(15) 0.103(14) -0.020(12) -0.013(10) 0.004(10)
C14 0.046(10) 0.16(2) 0.118(16) 0.025(14) 0.001(10) -0.012(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.071(18) . ?
Cu1 Cu2 2.605(4) . ?
Cu1 I2 2.652(3) . ?
Cu1 Cu3 2.732(3) . ?
Cu1 Cu3 2.732(3) 10_556 ?
Cu1 I1 2.733(2) 10_556 ?
Cu1 I1 2.733(2) . ?
Cu2 N3 2.079(17) . ?
Cu2 I3 2.633(3) . ?
Cu2 Cu3 2.714(3) . ?
Cu2 Cu3 2.714(3) 10_556 ?
Cu2 I1 2.7230(19) 10_556 ?
Cu2 I1 2.7230(19) . ?
Cu3 N5 2.095(13) . ?
Cu3 Cu3 2.633(4) 10_556 ?
Cu3 I1 2.695(2) . ?
Cu3 I3 2.733(3) . ?
Cu3 I2 2.734(3) . ?
Cu4 N2 2.089(17) . ?
Cu4 Cu6 2.608(4) . ?
Cu4 I4 2.617(4) . ?
Cu4 I5 2.7178(19) 10_556 ?
Cu4 I5 2.7178(19) . ?
Cu4 Cu5 2.755(3) 10_556 ?
Cu4 Cu5 2.755(3) . ?
Cu5 N6 2.111(15) . ?
Cu5 Cu6 2.625(3) . ?
Cu5 Cu5 2.653(5) 10_556 ?
Cu5 I6 2.669(3) . ?
Cu5 I5 2.686(3) . ?
Cu5 I4 2.754(3) . ?
Cu6 N4 2.053(16) 9_656 ?
Cu6 Cu5 2.625(3) 10_556 ?
Cu6 I6 2.676(3) . ?
Cu6 I5 2.7539(19) . ?
Cu6 I5 2.7539(19) 10_556 ?
I2 Cu3 2.734(3) 10_556 ?
I3 Cu3 2.733(3) 10_556 ?
I4 Cu5 2.754(3) 10_556 ?
I6 Cu5 2.669(3) 10_556 ?
N1 C1 1.482(18) . ?
N1 C1 1.482(18) 10_556 ?
N1 C3 1.49(3) . ?
N2 C4 1.45(2) . ?
N2 C2 1.492(19) . ?
N2 C2 1.492(19) 10_556 ?
N3 C7 1.437(19) . ?
N3 C7 1.437(19) 10_556 ?
N3 C5 1.57(3) . ?
N4 C6 1.42(3) . ?
N4 C8 1.516(17) . ?
N4 C8 1.516(17) 10_556 ?
N4 Cu6 2.053(16) 9_656 ?
N5 C11 1.40(4) . ?
N5 C9 1.44(4) . ?
N5 C9' 1.46(4) . ?
N5 C10' 1.47(5) . ?
N5 C10 1.60(4) . ?
N5 C11' 1.66(4) . ?
N6 C14 1.47(2) . ?
N6 C13 1.47(3) . ?
N6 C12 1.48(3) . ?
C1 C2 1.56(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.57(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.52(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.554(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9' 1.19(5) . ?
C9 C10' 1.59(5) 13 ?
C9 C11' 1.60(6) . ?
C9 C11 1.86(5) 13 ?
C9' C10 1.42(6) . ?
C9' C11 1.50(4) 13 ?
C9' C10' 2.00(6) 13 ?
C10 C11' 1.48(5) 13 ?
C10 C10' 1.61(7) . ?
C10 C11 1.97(6) 13 ?
C10' C11 1.13(5) . ?
C10' C9 1.59(5) 13 ?
C10' C9' 2.00(6) 13 ?
C11 C9' 1.50(4) 13 ?
C11 C11' 1.51(6) . ?
C11 C9 1.86(5) 13 ?
C11 C10 1.97(6) 13 ?
C11' C10 1.48(5) 13 ?
C12 C12 1.39(4) 7_446 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.47(3) 7_446 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C13 1.47(3) 7_446 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 Cu2 135.6(5) . . ?
N1 Cu1 I2 111.4(5) . . ?
Cu2 Cu1 I2 112.93(12) . . ?
N1 Cu1 Cu3 148.94(19) . . ?
Cu2 Cu1 Cu3 61.09(9) . . ?
I2 Cu1 Cu3 61.01(8) . . ?
N1 Cu1 Cu3 148.94(19) . 10_556 ?
Cu2 Cu1 Cu3 61.09(9) . 10_556 ?
I2 Cu1 Cu3 61.01(8) . 10_556 ?
Cu3 Cu1 Cu3 57.61(10) . 10_556 ?
N1 Cu1 I1 102.5(3) . 10_556 ?
Cu2 Cu1 I1 61.30(6) . 10_556 ?
I2 Cu1 I1 110.72(7) . 10_556 ?
Cu3 Cu1 I1 108.27(10) . 10_556 ?
Cu3 Cu1 I1 59.11(6) 10_556 10_556 ?
N1 Cu1 I1 102.5(2) . . ?
Cu2 Cu1 I1 61.30(6) . . ?
I2 Cu1 I1 110.72(7) . . ?
Cu3 Cu1 I1 59.11(6) . . ?
Cu3 Cu1 I1 108.27(10) 10_556 . ?
I1 Cu1 I1 118.24(12) 10_556 . ?
N3 Cu2 Cu1 138.5(5) . . ?
N3 Cu2 I3 107.4(5) . . ?
Cu1 Cu2 I3 114.12(12) . . ?
N3 Cu2 Cu3 147.3(2) . . ?
Cu1 Cu2 Cu3 61.77(9) . . ?
I3 Cu2 Cu3 61.44(8) . . ?
N3 Cu2 Cu3 147.3(2) . 10_556 ?
Cu1 Cu2 Cu3 61.77(9) . 10_556 ?
I3 Cu2 Cu3 61.44(8) . 10_556 ?
Cu3 Cu2 Cu3 58.02(10) . 10_556 ?
N3 Cu2 I1 103.6(3) . 10_556 ?
Cu1 Cu2 I1 61.67(6) . 10_556 ?
I3 Cu2 I1 111.09(7) . 10_556 ?
Cu3 Cu2 I1 109.08(10) . 10_556 ?
Cu3 Cu2 I1 59.44(6) 10_556 10_556 ?
N3 Cu2 I1 103.6(3) . . ?
Cu1 Cu2 I1 61.67(6) . . ?
I3 Cu2 I1 111.09(7) . . ?
Cu3 Cu2 I1 59.44(6) . . ?
Cu3 Cu2 I1 109.08(10) 10_556 . ?
I1 Cu2 I1 118.92(12) 10_556 . ?
N5 Cu3 Cu3 138.7(4) . 10_556 ?
N5 Cu3 I1 108.9(4) . . ?
Cu3 Cu3 I1 112.44(5) 10_556 . ?
N5 Cu3 Cu2 147.2(4) . . ?
Cu3 Cu3 Cu2 60.99(5) 10_556 . ?
I1 Cu3 Cu2 60.44(7) . . ?
N5 Cu3 Cu1 148.6(4) . . ?
Cu3 Cu3 Cu1 61.20(5) 10_556 . ?
I1 Cu3 Cu1 60.46(7) . . ?
Cu2 Cu3 Cu1 57.14(10) . . ?
N5 Cu3 I3 104.3(4) . . ?
Cu3 Cu3 I3 61.20(5) 10_556 . ?
I1 Cu3 I3 108.91(9) . . ?
Cu2 Cu3 I3 57.81(8) . . ?
Cu1 Cu3 I3 107.11(9) . . ?
N5 Cu3 I2 105.7(4) . . ?
Cu3 Cu3 I2 61.21(5) 10_556 . ?
I1 Cu3 I2 109.38(9) . . ?
Cu2 Cu3 I2 107.08(9) . . ?
Cu1 Cu3 I2 58.04(8) . . ?
I3 Cu3 I2 119.18(8) . . ?
N2 Cu4 Cu6 140.5(5) . . ?
N2 Cu4 I4 108.9(5) . . ?
Cu6 Cu4 I4 110.61(13) . . ?
N2 Cu4 I5 103.5(2) . 10_556 ?
Cu6 Cu4 I5 62.24(6) . 10_556 ?
I4 Cu4 I5 110.49(7) . 10_556 ?
N2 Cu4 I5 103.5(2) . . ?
Cu6 Cu4 I5 62.24(6) . . ?
I4 Cu4 I5 110.49(7) . . ?
I5 Cu4 I5 119.15(12) 10_556 . ?
N2 Cu4 Cu5 148.3(2) . 10_556 ?
Cu6 Cu4 Cu5 58.54(9) . 10_556 ?
I4 Cu4 Cu5 61.61(9) . 10_556 ?
I5 Cu4 Cu5 58.78(7) 10_556 10_556 ?
I5 Cu4 Cu5 108.18(11) . 10_556 ?
N2 Cu4 Cu5 148.3(2) . . ?
Cu6 Cu4 Cu5 58.54(9) . . ?
I4 Cu4 Cu5 61.61(9) . . ?
I5 Cu4 Cu5 108.18(11) 10_556 . ?
I5 Cu4 Cu5 58.78(7) . . ?
Cu5 Cu4 Cu5 57.56(12) 10_556 . ?
N6 Cu5 Cu6 156.5(5) . . ?
N6 Cu5 Cu5 140.5(5) . 10_556 ?
Cu6 Cu5 Cu5 59.65(6) . 10_556 ?
N6 Cu5 I6 114.0(5) . . ?
Cu6 Cu5 I6 60.71(8) . . ?
Cu5 Cu5 I6 60.21(6) 10_556 . ?
N6 Cu5 I5 105.3(5) . . ?
Cu6 Cu5 I5 62.45(7) . . ?
Cu5 Cu5 I5 112.25(6) 10_556 . ?
I6 Cu5 I5 114.60(9) . . ?
N6 Cu5 I4 96.7(5) . . ?
Cu6 Cu5 I4 105.97(10) . . ?
Cu5 Cu5 I4 61.21(5) 10_556 . ?
I6 Cu5 I4 116.84(10) . . ?
I5 Cu5 I4 107.36(10) . . ?
N6 Cu5 Cu4 135.9(5) . . ?
Cu6 Cu5 Cu4 57.92(10) . . ?
Cu5 Cu5 Cu4 61.22(6) 10_556 . ?
I6 Cu5 Cu4 109.61(9) . . ?
I5 Cu5 Cu4 59.92(7) . . ?
I4 Cu5 Cu4 56.72(9) . . ?
N4 Cu6 Cu4 132.9(5) 9_656 . ?
N4 Cu6 Cu5 147.65(16) 9_656 10_556 ?
Cu4 Cu6 Cu5 63.53(10) . 10_556 ?
N4 Cu6 Cu5 147.65(16) 9_656 . ?
Cu4 Cu6 Cu5 63.53(10) . . ?
Cu5 Cu6 Cu5 60.69(13) 10_556 . ?
N4 Cu6 I6 113.0(5) 9_656 . ?
Cu4 Cu6 I6 114.07(12) . . ?
Cu5 Cu6 I6 60.46(8) 10_556 . ?
Cu5 Cu6 I6 60.46(8) . . ?
N4 Cu6 I5 100.8(2) 9_656 . ?
Cu4 Cu6 I5 60.84(6) . . ?
Cu5 Cu6 I5 110.96(11) 10_556 . ?
Cu5 Cu6 I5 59.86(7) . . ?
I6 Cu6 I5 112.20(7) . . ?
N4 Cu6 I5 100.8(2) 9_656 10_556 ?
Cu4 Cu6 I5 60.84(6) . 10_556 ?
Cu5 Cu6 I5 59.86(7) 10_556 10_556 ?
Cu5 Cu6 I5 110.96(11) . 10_556 ?
I6 Cu6 I5 112.20(7) . 10_556 ?
I5 Cu6 I5 116.63(11) . 10_556 ?
Cu3 I1 Cu2 60.12(7) . . ?
Cu3 I1 Cu1 60.43(7) . . ?
Cu2 I1 Cu1 57.04(8) . . ?
Cu1 I2 Cu3 60.95(7) . . ?
Cu1 I2 Cu3 60.95(7) . 10_556 ?
Cu3 I2 Cu3 57.57(9) . 10_556 ?
Cu2 I3 Cu3 60.75(7) . 10_556 ?
Cu2 I3 Cu3 60.74(7) . . ?
Cu3 I3 Cu3 57.59(9) 10_556 . ?
Cu4 I4 Cu5 61.67(8) . 10_556 ?
Cu4 I4 Cu5 61.67(8) . . ?
Cu5 I4 Cu5 57.59(11) 10_556 . ?
Cu5 I5 Cu4 61.30(9) . . ?
Cu5 I5 Cu6 57.69(8) . . ?
Cu4 I5 Cu6 56.92(8) . . ?
Cu5 I6 Cu5 59.58(12) . 10_556 ?
Cu5 I6 Cu6 58.83(7) . . ?
Cu5 I6 Cu6 58.83(7) 10_556 . ?
C1 N1 C1 107.2(18) . 10_556 ?
C1 N1 C3 107.2(12) . . ?
C1 N1 C3 107.2(12) 10_556 . ?
C1 N1 Cu1 112.5(9) . . ?
C1 N1 Cu1 112.5(9) 10_556 . ?
C3 N1 Cu1 110.0(13) . . ?
C4 N2 C2 108.6(11) . . ?
C4 N2 C2 108.6(11) . 10_556 ?
C2 N2 C2 106.2(17) . 10_556 ?
C4 N2 Cu4 109.5(12) . . ?
C2 N2 Cu4 111.9(10) . . ?
C2 N2 Cu4 111.9(10) 10_556 . ?
C7 N3 C7 105.5(19) . 10_556 ?
C7 N3 C5 108.0(11) . . ?
C7 N3 C5 108.0(11) 10_556 . ?
C7 N3 Cu2 113.2(9) . . ?
C7 N3 Cu2 113.2(9) 10_556 . ?
C5 N3 Cu2 108.7(13) . . ?
C6 N4 C8 108.4(11) . . ?
C6 N4 C8 108.4(11) . 10_556 ?
C8 N4 C8 106.2(16) . 10_556 ?
C6 N4 Cu6 110.7(12) . 9_656 ?
C8 N4 Cu6 111.5(9) . 9_656 ?
C8 N4 Cu6 111.5(9) 10_556 9_656 ?
C11 N5 C9 110(3) . . ?
C11 N5 C9' 133(2) . . ?
C9 N5 C9' 48(2) . . ?
C11 N5 C10' 46(2) . . ?
C9 N5 C10' 137(2) . . ?
C9' N5 C10' 115(3) . . ?
C11 N5 C10 102(3) . . ?
C9 N5 C10 99(2) . . ?
C9' N5 C10 55(2) . . ?
C10' N5 C10 63(2) . . ?
C11 N5 C11' 58(2) . . ?
C9 N5 C11' 61(2) . . ?
C9' N5 C11' 108(2) . . ?
C10' N5 C11' 104(2) . . ?
C10 N5 C11' 137(2) . . ?
C11 N5 Cu3 115.2(16) . . ?
C9 N5 Cu3 113.3(16) . . ?
C9' N5 Cu3 112.2(15) . . ?
C10' N5 Cu3 109.7(17) . . ?
C10 N5 Cu3 115.8(16) . . ?
C11' N5 Cu3 106.7(13) . . ?
C14 N6 C13 107.7(16) . . ?
C14 N6 C12 108.5(17) . . ?
C13 N6 C12 106.9(17) . . ?
C14 N6 Cu5 111.8(14) . . ?
C13 N6 Cu5 114.9(12) . . ?
C12 N6 Cu5 106.7(12) . . ?
N1 C1 C2 111.5(13) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.2(14) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 111.9(17) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 111.0(16) . . ?
N2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 N3 109.1(17) . . ?
C6 C5 H5A 109.9 . . ?
N3 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N3 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N4 C6 C5 114.5(18) . . ?
N4 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 C8 113.3(13) . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N4 C8 C7 109.3(12) . . ?
N4 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C9' C9 N5 67(3) . . ?
C9' C9 C10' 91(3) . 13 ?
N5 C9 C10' 117(3) . 13 ?
C9' C9 C11' 130(4) . . ?
N5 C9 C11' 66(2) . . ?
C10' C9 C11' 97(3) 13 . ?
C9' C9 C11 54(3) . 13 ?
N5 C9 C11 94(3) . 13 ?
C10' C9 C11 37.5(18) 13 13 ?
C11' C9 C11 115(3) . 13 ?
C9 C9' C10 125(5) . . ?
C9 C9' N5 65(3) . . ?
C10 C9' N5 68(3) . . ?
C9 C9' C11 87(3) . 13 ?
C10 C9' C11 85(3) . 13 ?
N5 C9' C11 110(3) . 13 ?
C9 C9' C10' 53(3) . 13 ?
C10 C9' C10' 108(3) . 13 ?
N5 C9' C10' 95(3) . 13 ?
C11 C9' C10' 34(2) 13 13 ?
C9' C10 C11' 98(3) . 13 ?
C9' C10 N5 58(2) . . ?
C11' C10 N5 121(3) 13 . ?
C9' C10 C10' 109(3) . . ?
C11' C10 C10' 100(3) 13 . ?
N5 C10 C10' 55(2) . . ?
C9' C10 C11 49(2) . 13 ?
C11' C10 C11 49(2) 13 13 ?
N5 C10 C11 85(2) . 13 ?
C10' C10 C11 108(3) . 13 ?
C11 C10' N5 64(3) . . ?
C11 C10' C9 84(3) . 13 ?
N5 C10' C9 106(3) . 13 ?
C11 C10' C10 116(4) . . ?
N5 C10' C10 62(3) . . ?
C9 C10' C10 79(3) 13 . ?
C11 C10' C9' 48(3) . 13 ?
N5 C10' C9' 90(2) . 13 ?
C9 C10' C9' 37(2) 13 13 ?
C10 C10' C9' 101(3) . 13 ?
C10' C11 N5 70(3) . . ?
C10' C11 C9' 98(4) . 13 ?
N5 C11 C9' 117(3) . 13 ?
C10' C11 C11' 139(4) . . ?
N5 C11 C11' 69(2) . . ?
C9' C11 C11' 93(3) 13 . ?
C10' C11 C9 58(3) . 13 ?
N5 C11 C9 96(3) . 13 ?
C9' C11 C9 40(2) 13 13 ?
C11' C11 C9 119(3) . 13 ?
C10' C11 C10 125(4) . 13 ?
N5 C11 C10 91(3) . 13 ?
C9' C11 C10 46(2) 13 13 ?
C11' C11 C10 48(2) . 13 ?
C9 C11 C10 74(2) 13 13 ?
C10 C11' C11 82(3) 13 . ?
C10 C11' C9 83(3) 13 . ?
C11 C11' C9 97(3) . . ?
C10 C11' N5 102(3) 13 . ?
C11 C11' N5 52.4(19) . . ?
C9 C11' N5 52.3(19) . . ?
C12 C12 N6 111.0(11) 7_446 . ?
C12 C12 H12A 109.4 7_446 . ?
N6 C12 H12A 109.4 . . ?
C12 C12 H12B 109.4 7_446 . ?
N6 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 N6 107.4(16) 7_446 . ?
C14 C13 H13A 110.2 7_446 . ?
N6 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 7_446 . ?
N6 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 N6 113.1(18) 7_446 . ?
C13 C14 H14A 109.0 7_446 . ?
N6 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 7_446 . ?
N6 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.724
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.265
#=====================================================================end