Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Professor Ming-Liang Tong'
_publ_contact_author_address     
;
Professor Ming-Liang Tong
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
PR China
;
_publ_contact_author_phone       86-20-8411-3986
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_email       cestml@zsu.edu.cn
_publ_requested_coeditor_name    ?

_publ_section_title              
;
Rational design and construction of the first
tetrahedral net with photoluminescent Cu4I4 cluster as the tetrahedral
node
;

loop_
_publ_author_name
_publ_author_address
'Sheng Hu'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Ming-Liang Tong'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 259750'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Cu4 I4 N4'
_chemical_formula_weight         1382.53

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   P2(1)2(1)2(1)

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

_cell_length_a                   13.8429(11)
_cell_length_b                   14.1182(13)
_cell_length_c                   23.351(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4563.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19906
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      28.31

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.577

_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  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19906
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.31
_reflns_number_total             10077
_reflns_number_gt                6911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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^)+(0.0424P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         10077
_refine_ls_number_parameters     493
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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 0.53523(5) 0.43796(5) 0.24188(3) 0.0548(2) Uani 1 1 d . . .
I2 I 0.84558(4) 0.52999(5) 0.23080(3) 0.05204(19) Uani 1 1 d . . .
I3 I 0.62251(5) 0.70863(5) 0.32174(4) 0.0595(2) Uani 1 1 d . . .
I4 I 0.72875(6) 0.43343(6) 0.39805(4) 0.0635(2) Uani 1 1 d . . .
Cu1 Cu 0.66040(9) 0.58374(10) 0.23717(6) 0.0578(4) Uani 1 1 d . . .
Cu2 Cu 0.76636(10) 0.58515(10) 0.33369(7) 0.0631(4) Uani 1 1 d . . .
Cu3 Cu 0.58573(9) 0.52477(11) 0.33943(7) 0.0661(4) Uani 1 1 d . . .
Cu4 Cu 0.71595(10) 0.41708(9) 0.28333(7) 0.0638(4) Uani 1 1 d . . .
N1 N 0.6321(6) 0.6521(6) 0.1624(4) 0.052(2) Uani 1 1 d . . .
N2 N 0.8786(7) 0.6589(7) 0.3691(4) 0.060(3) Uani 1 1 d . . .
N3 N 0.4690(6) 0.5260(7) 0.3922(4) 0.064(3) Uani 1 1 d . . .
N4 N 0.7543(6) 0.2811(6) 0.2658(4) 0.051(2) Uani 1 1 d . . .
C1 C 0.5637(8) 0.7135(9) 0.1561(6) 0.070(4) Uani 1 1 d . . .
H1 H 0.5263 0.7268 0.1882 0.085 Uiso 1 1 calc R . .
C2 C 0.5411(8) 0.7609(8) 0.1066(5) 0.065(3) Uani 1 1 d . . .
H2 H 0.4914 0.8052 0.1067 0.078 Uiso 1 1 calc R . .
C3 C 0.5918(7) 0.7432(7) 0.0566(5) 0.048(3) Uani 1 1 d . . .
C4 C 0.6629(9) 0.6783(9) 0.0630(5) 0.066(3) Uani 1 1 d . . .
H4 H 0.6997 0.6625 0.0311 0.079 Uiso 1 1 calc R . .
C5 C 0.6836(8) 0.6343(9) 0.1143(6) 0.065(3) Uani 1 1 d . . .
H5 H 0.7344 0.5913 0.1159 0.078 Uiso 1 1 calc R . .
C6 C 0.5709(9) 0.7906(8) 0.0023(5) 0.055(3) Uani 1 1 d . . .
C7 C 0.4823(9) 0.8294(10) -0.0080(6) 0.080(4) Uani 1 1 d . . .
H7 H 0.4339 0.8227 0.0193 0.096 Uiso 1 1 calc R . .
C8 C 0.4627(14) 0.8780(13) -0.0577(8) 0.113(6) Uani 1 1 d . . .
H8 H 0.4027 0.9061 -0.0637 0.136 Uiso 1 1 calc R . .
C9 C 0.5358(14) 0.8838(13) -0.0991(7) 0.102(5) Uani 1 1 d . . .
H9 H 0.5230 0.9131 -0.1340 0.122 Uiso 1 1 calc R . .
C10 C 0.6246(14) 0.8475(12) -0.0891(7) 0.103(5) Uani 1 1 d . . .
H10 H 0.6732 0.8544 -0.1164 0.124 Uiso 1 1 calc R . .
C11 C 0.6432(11) 0.8009(10) -0.0391(6) 0.087(4) Uani 1 1 d . . .
H11 H 0.7043 0.7757 -0.0326 0.104 Uiso 1 1 calc R . .
C12 C 0.9059(9) 0.7413(9) 0.3495(5) 0.071(4) Uani 1 1 d . . .
H12 H 0.8675 0.7705 0.3220 0.085 Uiso 1 1 calc R . .
C13 C 0.9865(9) 0.7865(9) 0.3668(5) 0.069(3) Uani 1 1 d . . .
H13 H 1.0011 0.8459 0.3519 0.083 Uiso 1 1 calc R . .
C14 C 1.0467(8) 0.7462(8) 0.4059(5) 0.056(3) Uani 1 1 d . . .
C15 C 1.0182(8) 0.6620(9) 0.4296(6) 0.068(4) Uani 1 1 d . . .
H15 H 1.0533 0.6338 0.4589 0.082 Uiso 1 1 calc R . .
C16 C 0.9357(8) 0.6203(8) 0.4083(5) 0.062(3) Uani 1 1 d . . .
H16 H 0.9187 0.5610 0.4224 0.074 Uiso 1 1 calc R . .
C17 C 1.1391(6) 0.7881(7) 0.4247(4) 0.066(3) Uani 1 1 d GU . .
C18 C 1.2004(8) 0.8296(8) 0.3847(3) 0.124(6) Uani 1 1 d GU . .
H18 H 1.1826 0.8317 0.3463 0.149 Uiso 1 1 calc R . .
C19 C 1.2881(7) 0.8678(8) 0.4021(5) 0.141(7) Uani 1 1 d GU . .
H19 H 1.3291 0.8955 0.3754 0.170 Uiso 1 1 calc R . .
C20 C 1.3147(6) 0.8645(8) 0.4595(6) 0.120(6) Uani 1 1 d GU . .
H20 H 1.3734 0.8901 0.4711 0.144 Uiso 1 1 calc R . .
C21 C 1.2534(8) 0.8231(9) 0.4995(4) 0.128(6) Uani 1 1 d GU . .
H21 H 1.2712 0.8210 0.5379 0.153 Uiso 1 1 calc R . .
C22 C 1.1657(7) 0.7849(7) 0.4821(4) 0.111(5) Uani 1 1 d GU . .
H22 H 1.1247 0.7572 0.5088 0.134 Uiso 1 1 calc R . .
C23 C 0.4708(11) 0.5639(12) 0.4421(8) 0.124(7) Uani 1 1 d . . .
H23 H 0.5264 0.5962 0.4528 0.149 Uiso 1 1 calc R . .
C24 C 0.3942(11) 0.5598(13) 0.4816(7) 0.114(7) Uani 1 1 d . . .
H24 H 0.4023 0.5823 0.5187 0.137 Uiso 1 1 calc R . .
C25 C 0.3076(7) 0.5225(8) 0.4647(5) 0.054(3) Uani 1 1 d . . .
C26 C 0.3067(8) 0.4806(10) 0.4113(5) 0.073(4) Uani 1 1 d . . .
H26 H 0.2509 0.4508 0.3985 0.087 Uiso 1 1 calc R . .
C27 C 0.3879(7) 0.4823(10) 0.3764(5) 0.070(4) Uani 1 1 d . . .
H27 H 0.3856 0.4522 0.3410 0.084 Uiso 1 1 calc R . .
C28 C 0.2220(9) 0.5130(8) 0.5047(5) 0.059(3) Uani 1 1 d . . .
C29 C 0.1453(10) 0.4558(10) 0.4905(7) 0.089(5) Uani 1 1 d . . .
H29 H 0.1462 0.4222 0.4563 0.107 Uiso 1 1 calc R . .
C30 C 0.0686(10) 0.4479(11) 0.5260(7) 0.091(5) Uani 1 1 d . . .
H30 H 0.0173 0.4088 0.5159 0.110 Uiso 1 1 calc R . .
C31 C 0.0657(14) 0.4960(12) 0.5756(8) 0.114(6) Uani 1 1 d . . .
H31 H 0.0115 0.4925 0.5990 0.137 Uiso 1 1 calc R . .
C32 C 0.1420(14) 0.5493(12) 0.5911(8) 0.117(6) Uani 1 1 d . . .
H32 H 0.1424 0.5783 0.6268 0.141 Uiso 1 1 calc R . .
C33 C 0.2180(11) 0.5612(11) 0.5555(6) 0.095(5) Uani 1 1 d . . .
H33 H 0.2677 0.6023 0.5655 0.114 Uiso 1 1 calc R . .
C34 C 0.6911(8) 0.2130(9) 0.2562(6) 0.081(4) Uani 1 1 d . . .
H34 H 0.6259 0.2281 0.2589 0.097 Uiso 1 1 calc R . .
C35 C 0.7146(7) 0.1226(8) 0.2427(6) 0.073(4) Uani 1 1 d . . .
H35 H 0.6660 0.0783 0.2364 0.087 Uiso 1 1 calc R . .
C36 C 0.8084(7) 0.0963(7) 0.2383(5) 0.049(3) Uani 1 1 d . . .
C37 C 0.8765(7) 0.1659(7) 0.2493(5) 0.052(3) Uani 1 1 d . . .
H37 H 0.9421 0.1521 0.2471 0.062 Uiso 1 1 calc R . .
C38 C 0.8470(8) 0.2536(7) 0.2632(5) 0.061(3) Uani 1 1 d . . .
H38 H 0.8941 0.2984 0.2718 0.074 Uiso 1 1 calc R . .
C39 C 0.8365(7) -0.0022(7) 0.2193(5) 0.049(3) Uani 1 1 d . . .
C40 C 0.7811(7) -0.0814(7) 0.2317(5) 0.053(3) Uani 1 1 d . . .
H40 H 0.7261 -0.0753 0.2542 0.063 Uiso 1 1 calc R . .
C41 C 0.8068(9) -0.1687(8) 0.2108(6) 0.065(3) Uani 1 1 d . . .
H41 H 0.7674 -0.2205 0.2186 0.077 Uiso 1 1 calc R . .
C42 C 0.8874(9) -0.1816(8) 0.1792(6) 0.070(4) Uani 1 1 d . . .
H42 H 0.9041 -0.2415 0.1659 0.084 Uiso 1 1 calc R . .
C43 C 0.9441(9) -0.1047(9) 0.1672(5) 0.070(3) Uani 1 1 d . . .
H43 H 0.9998 -0.1130 0.1455 0.084 Uiso 1 1 calc R . .
C44 C 0.9210(8) -0.0149(8) 0.1864(5) 0.057(3) Uani 1 1 d . . .
H44 H 0.9605 0.0364 0.1777 0.069 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 0.0418(4) 0.0578(4) 0.0649(5) -0.0053(4) -0.0016(3) -0.0072(3)
I2 0.0388(3) 0.0562(4) 0.0612(5) -0.0005(4) 0.0059(3) -0.0004(3)
I3 0.0623(5) 0.0473(4) 0.0690(6) -0.0042(4) 0.0066(4) 0.0101(3)
I4 0.0659(5) 0.0612(5) 0.0634(5) 0.0118(4) -0.0065(4) -0.0009(4)
Cu1 0.0548(8) 0.0589(8) 0.0596(9) 0.0077(7) 0.0027(7) 0.0011(6)
Cu2 0.0554(8) 0.0657(9) 0.0682(10) -0.0017(8) -0.0121(7) -0.0085(7)
Cu3 0.0500(8) 0.0758(10) 0.0724(11) -0.0001(9) 0.0137(7) -0.0073(7)
Cu4 0.0601(9) 0.0466(8) 0.0845(12) -0.0071(7) 0.0055(8) 0.0030(6)
N1 0.055(6) 0.050(5) 0.050(6) -0.006(4) 0.007(5) -0.004(4)
N2 0.063(6) 0.067(6) 0.050(6) 0.004(5) -0.015(5) 0.008(5)
N3 0.053(6) 0.068(6) 0.070(7) -0.006(6) 0.014(5) -0.018(5)
N4 0.055(5) 0.042(5) 0.058(6) -0.010(4) 0.008(4) -0.007(4)
C1 0.045(7) 0.095(10) 0.071(9) -0.001(8) 0.014(6) 0.029(7)
C2 0.061(7) 0.066(8) 0.068(9) 0.002(7) 0.000(7) 0.020(6)
C3 0.051(6) 0.047(6) 0.047(7) -0.007(5) 0.000(5) -0.001(5)
C4 0.061(8) 0.093(10) 0.045(7) -0.002(7) 0.005(6) 0.013(7)
C5 0.043(7) 0.082(9) 0.070(9) -0.005(7) 0.000(6) 0.017(6)
C6 0.069(8) 0.060(7) 0.037(6) -0.013(6) -0.005(6) -0.001(6)
C7 0.060(9) 0.109(11) 0.072(10) 0.021(9) -0.015(7) 0.017(7)
C8 0.128(16) 0.121(14) 0.090(14) 0.003(11) -0.046(12) 0.013(12)
C9 0.115(14) 0.126(14) 0.065(11) 0.010(10) -0.032(10) -0.015(12)
C10 0.124(15) 0.116(13) 0.069(11) 0.009(10) 0.008(10) 0.018(11)
C11 0.109(12) 0.093(10) 0.059(9) 0.005(8) -0.005(9) 0.018(9)
C12 0.073(8) 0.071(8) 0.069(9) 0.022(7) -0.034(7) -0.011(7)
C13 0.084(9) 0.061(8) 0.062(8) 0.012(7) -0.023(7) -0.020(7)
C14 0.061(7) 0.051(7) 0.056(8) -0.007(6) -0.010(6) -0.007(6)
C15 0.069(8) 0.059(8) 0.077(10) 0.008(7) -0.026(7) -0.014(6)
C16 0.057(7) 0.055(7) 0.074(9) -0.004(6) 0.000(6) 0.004(6)
C17 0.073(7) 0.074(6) 0.053(6) 0.005(6) -0.016(5) -0.014(6)
C18 0.120(9) 0.137(10) 0.115(10) 0.016(8) -0.014(8) -0.038(8)
C19 0.132(10) 0.159(10) 0.133(10) 0.015(8) -0.001(8) -0.048(8)
C20 0.114(9) 0.131(9) 0.114(10) 0.005(8) -0.012(8) -0.042(8)
C21 0.133(10) 0.130(10) 0.119(10) 0.000(8) -0.017(8) -0.019(8)
C22 0.111(8) 0.123(9) 0.101(9) -0.013(8) -0.017(7) -0.012(8)
C23 0.097(11) 0.151(16) 0.123(15) -0.079(13) 0.037(11) -0.085(11)
C24 0.101(12) 0.156(16) 0.086(12) -0.070(11) 0.042(9) -0.059(11)
C25 0.050(6) 0.050(6) 0.063(8) 0.005(6) -0.007(5) 0.000(5)
C26 0.051(7) 0.112(11) 0.055(8) -0.026(8) 0.007(6) 0.005(7)
C27 0.043(6) 0.114(11) 0.053(8) -0.023(7) 0.003(6) -0.012(7)
C28 0.070(8) 0.051(7) 0.057(8) 0.008(6) 0.016(6) 0.016(6)
C29 0.075(9) 0.092(11) 0.099(11) -0.029(9) 0.038(8) -0.020(8)
C30 0.072(9) 0.098(11) 0.104(13) 0.010(10) 0.039(9) -0.013(8)
C31 0.126(15) 0.101(13) 0.116(16) -0.004(11) 0.073(13) 0.007(11)
C32 0.136(15) 0.109(13) 0.107(14) -0.052(11) 0.062(12) -0.010(12)
C33 0.109(12) 0.107(12) 0.068(10) -0.032(9) 0.022(9) 0.006(10)
C34 0.041(6) 0.066(8) 0.137(13) -0.036(9) 0.026(7) 0.000(6)
C35 0.034(6) 0.045(6) 0.140(13) -0.023(7) 0.018(7) -0.011(5)
C36 0.042(6) 0.052(6) 0.052(7) 0.009(5) -0.007(5) -0.010(5)
C37 0.035(5) 0.053(6) 0.068(8) 0.001(6) -0.002(5) 0.001(5)
C38 0.046(6) 0.049(6) 0.089(9) 0.008(6) -0.010(6) -0.010(5)
C39 0.042(6) 0.051(6) 0.054(7) -0.007(5) -0.006(5) 0.006(5)
C40 0.056(6) 0.040(6) 0.063(7) 0.009(5) 0.011(6) -0.011(5)
C41 0.074(8) 0.036(6) 0.084(10) 0.003(6) -0.006(7) -0.017(6)
C42 0.075(9) 0.048(7) 0.088(10) -0.013(7) -0.009(8) 0.010(6)
C43 0.076(9) 0.075(9) 0.060(9) -0.002(7) 0.002(7) 0.016(7)
C44 0.051(6) 0.051(7) 0.069(8) -0.001(6) -0.007(6) -0.002(5)

_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 Cu3 2.6795(17) . ?
I1 Cu1 2.6927(15) . ?
I1 Cu4 2.6985(15) . ?
I2 Cu1 2.6775(14) . ?
I2 Cu4 2.6955(16) . ?
I2 Cu2 2.7535(18) . ?
I3 Cu2 2.6613(16) . ?
I3 Cu3 2.6773(17) . ?
I3 Cu1 2.6989(16) . ?
I4 Cu2 2.6680(17) . ?
I4 Cu4 2.6947(18) . ?
I4 Cu3 2.7306(17) . ?
Cu1 N1 2.032(9) . ?
Cu1 Cu2 2.689(2) . ?
Cu1 Cu4 2.6999(19) . ?
Cu1 Cu3 2.732(2) . ?
Cu2 N2 2.045(9) . ?
Cu2 Cu3 2.6452(19) . ?
Cu2 Cu4 2.739(2) . ?
Cu3 N3 2.033(9) . ?
Cu3 Cu4 2.6976(19) . ?
Cu4 N4 2.034(8) . ?
N1 C1 1.292(13) . ?
N1 C5 1.354(14) . ?
N2 C12 1.305(14) . ?
N2 C16 1.326(14) . ?
N3 C23 1.281(16) . ?
N3 C27 1.333(13) . ?
N4 C34 1.319(13) . ?
N4 C38 1.342(12) . ?
C1 C2 1.372(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(15) . ?
C3 C6 1.462(15) . ?
C4 C5 1.380(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.364(16) . ?
C6 C11 1.400(17) . ?
C7 C8 1.376(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.347(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(15) . ?
C14 C17 1.476(13) . ?
C15 C16 1.378(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.407(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(15) . ?
C25 C28 1.514(15) . ?
C26 C27 1.388(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.369(16) . ?
C28 C29 1.375(17) . ?
C29 C30 1.350(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.34(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.35(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.353(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(13) . ?
C36 C39 1.509(14) . ?
C37 C38 1.343(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.386(13) . ?
C39 C44 1.411(14) . ?
C40 C41 1.373(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.350(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

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
Cu3 I1 Cu1 61.13(5) . . ?
Cu3 I1 Cu4 60.21(4) . . ?
Cu1 I1 Cu4 60.11(4) . . ?
Cu1 I2 Cu4 60.33(4) . . ?
Cu1 I2 Cu2 59.34(4) . . ?
Cu4 I2 Cu2 60.34(5) . . ?
Cu2 I3 Cu3 59.40(4) . . ?
Cu2 I3 Cu1 60.22(5) . . ?
Cu3 I3 Cu1 61.08(5) . . ?
Cu2 I4 Cu4 61.42(5) . . ?
Cu2 I4 Cu3 58.67(4) . . ?
Cu4 I4 Cu3 59.63(5) . . ?
N1 Cu1 I2 105.8(2) . . ?
N1 Cu1 Cu2 145.2(2) . . ?
I2 Cu1 Cu2 61.74(5) . . ?
N1 Cu1 I1 105.9(2) . . ?
I2 Cu1 I1 113.68(5) . . ?
Cu2 Cu1 I1 108.81(6) . . ?
N1 Cu1 I3 106.3(3) . . ?
I2 Cu1 I3 114.32(5) . . ?
Cu2 Cu1 I3 59.20(5) . . ?
I1 Cu1 I3 110.15(5) . . ?
N1 Cu1 Cu4 144.2(3) . . ?
I2 Cu1 Cu4 60.17(4) . . ?
Cu2 Cu1 Cu4 61.09(5) . . ?
I1 Cu1 Cu4 60.05(4) . . ?
I3 Cu1 Cu4 109.43(6) . . ?
N1 Cu1 Cu3 145.3(2) . . ?
I2 Cu1 Cu3 108.93(6) . . ?
Cu2 Cu1 Cu3 58.40(5) . . ?
I1 Cu1 Cu3 59.20(5) . . ?
I3 Cu1 Cu3 59.07(5) . . ?
Cu4 Cu1 Cu3 59.55(5) . . ?
N2 Cu2 Cu3 149.5(3) . . ?
N2 Cu2 I3 106.1(3) . . ?
Cu3 Cu2 I3 60.60(5) . . ?
N2 Cu2 I4 109.2(3) . . ?
Cu3 Cu2 I4 61.85(5) . . ?
I3 Cu2 I4 116.04(6) . . ?
N2 Cu2 Cu1 139.2(3) . . ?
Cu3 Cu2 Cu1 61.60(5) . . ?
I3 Cu2 Cu1 60.58(5) . . ?
I4 Cu2 Cu1 111.08(6) . . ?
N2 Cu2 Cu4 143.9(3) . . ?
Cu3 Cu2 Cu4 60.11(5) . . ?
I3 Cu2 Cu4 109.38(6) . . ?
I4 Cu2 Cu4 59.77(5) . . ?
Cu1 Cu2 Cu4 59.65(5) . . ?
N2 Cu2 I2 101.2(3) . . ?
Cu3 Cu2 I2 109.24(6) . . ?
I3 Cu2 I2 113.06(6) . . ?
I4 Cu2 I2 110.01(6) . . ?
Cu1 Cu2 I2 58.92(5) . . ?
Cu4 Cu2 I2 58.78(5) . . ?
N3 Cu3 Cu2 141.2(3) . . ?
N3 Cu3 I3 103.7(3) . . ?
Cu2 Cu3 I3 60.00(5) . . ?
N3 Cu3 I1 108.2(3) . . ?
Cu2 Cu3 I1 110.55(6) . . ?
I3 Cu3 I1 111.22(6) . . ?
N3 Cu3 Cu4 146.2(3) . . ?
Cu2 Cu3 Cu4 61.67(5) . . ?
I3 Cu3 Cu4 110.15(6) . . ?
I1 Cu3 Cu4 60.24(5) . . ?
N3 Cu3 I4 106.0(3) . . ?
Cu2 Cu3 I4 59.48(5) . . ?
I3 Cu3 I4 113.41(6) . . ?
I1 Cu3 I4 113.54(6) . . ?
Cu4 Cu3 I4 59.52(5) . . ?
N3 Cu3 Cu1 145.9(3) . . ?
Cu2 Cu3 Cu1 59.99(5) . . ?
I3 Cu3 Cu1 59.85(5) . . ?
I1 Cu3 Cu1 59.67(5) . . ?
Cu4 Cu3 Cu1 59.63(5) . . ?
I4 Cu3 Cu1 107.93(5) . . ?
N4 Cu4 I4 105.3(3) . . ?
N4 Cu4 I2 107.0(2) . . ?
I4 Cu4 I2 110.97(6) . . ?
N4 Cu4 Cu3 143.6(2) . . ?
I4 Cu4 Cu3 60.85(5) . . ?
I2 Cu4 Cu3 109.42(6) . . ?
N4 Cu4 I1 105.8(2) . . ?
I4 Cu4 I1 114.09(6) . . ?
I2 Cu4 I1 112.91(6) . . ?
Cu3 Cu4 I1 59.54(5) . . ?
N4 Cu4 Cu1 144.7(3) . . ?
I4 Cu4 Cu1 109.93(6) . . ?
I2 Cu4 Cu1 59.50(4) . . ?
Cu3 Cu4 Cu1 60.81(5) . . ?
I1 Cu4 Cu1 59.84(4) . . ?
N4 Cu4 Cu2 146.9(3) . . ?
I4 Cu4 Cu2 58.81(5) . . ?
I2 Cu4 Cu2 60.88(5) . . ?
Cu3 Cu4 Cu2 58.23(5) . . ?
I1 Cu4 Cu2 107.19(6) . . ?
Cu1 Cu4 Cu2 59.26(5) . . ?
C1 N1 C5 114.5(10) . . ?
C1 N1 Cu1 123.9(8) . . ?
C5 N1 Cu1 121.5(8) . . ?
C12 N2 C16 115.8(11) . . ?
C12 N2 Cu2 122.2(8) . . ?
C16 N2 Cu2 121.5(8) . . ?
C23 N3 C27 117.5(10) . . ?
C23 N3 Cu3 122.6(9) . . ?
C27 N3 Cu3 119.8(8) . . ?
C34 N4 C38 114.5(9) . . ?
C34 N4 Cu4 123.4(7) . . ?
C38 N4 Cu4 122.1(7) . . ?
N1 C1 C2 126.2(11) . . ?
N1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C1 C2 C3 120.4(10) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 113.4(11) . . ?
C4 C3 C6 123.3(10) . . ?
C2 C3 C6 123.2(10) . . ?
C3 C4 C5 123.5(11) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
N1 C5 C4 121.8(10) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C11 118.6(13) . . ?
C7 C6 C3 121.0(11) . . ?
C11 C6 C3 120.4(11) . . ?
C6 C7 C8 121.8(15) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 117.9(17) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 121.0(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.1(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.5(15) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N2 C12 C13 123.9(11) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 120.7(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117.2(11) . . ?
C13 C14 C17 124.2(10) . . ?
C15 C14 C17 118.6(10) . . ?
C14 C15 C16 117.7(11) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
N2 C16 C15 124.6(12) . . ?
N2 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C14 119.8(8) . . ?
C22 C17 C14 120.2(8) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N3 C23 C24 124.4(12) . . ?
N3 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C25 C24 C23 119.1(13) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 115.7(11) . . ?
C24 C25 C28 122.8(11) . . ?
C26 C25 C28 120.9(11) . . ?
C25 C26 C27 121.1(11) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N3 C27 C26 121.8(11) . . ?
N3 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C33 C28 C29 118.0(12) . . ?
C33 C28 C25 121.5(12) . . ?
C29 C28 C25 120.5(11) . . ?
C30 C29 C28 120.5(14) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.7(16) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.4(14) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 121.0(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.2(15) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N4 C34 C35 124.6(10) . . ?
N4 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
C34 C35 C36 120.4(10) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 116.3(10) . . ?
C35 C36 C39 121.4(9) . . ?
C37 C36 C39 122.2(9) . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
N4 C38 C37 124.6(10) . . ?
N4 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
C40 C39 C44 118.0(10) . . ?
C40 C39 C36 122.6(9) . . ?
C44 C39 C36 119.3(9) . . ?
C41 C40 C39 120.5(10) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 122.0(10) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 118.6(11) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 121.9(12) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 119.0(11) . . ?
C43 C44 H44 120.5 . . ?
C39 C44 H44 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.931
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.127

#=================================================END
data_complex2
_database_code_depnum_ccdc_archive 'CCDC 259751'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H14 Cu2 I2 N2'
_chemical_formula_weight         579.14

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           hexagonal
_symmetry_space_group_name_H-M   P6(5)22

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   10.3184(4)
_cell_length_b                   10.3184(4)
_cell_length_c                   56.833(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5240.3(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25145
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      28.28

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    5.958
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_T_max  0.489

_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  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25145
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4197
_reflns_number_gt                2807
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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^)+(0.0495P)^2^+8.2718P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_number_reflns         4197
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.97728(15) 1.03366(17) 0.02295(2) 0.0844(4) Uani 1 1 d . . .
Cu2 Cu 0.70232(16) 0.85165(18) 0.00168(3) 0.0927(4) Uani 1 1 d . . .
I1 I 0.88362(9) 0.74851(9) 0.010147(11) 0.0804(2) Uani 1 1 d . . .
I2 I 0.75689(8) 1.05460(9) 0.041860(12) 0.0784(2) Uani 1 1 d . . .
N1 N 1.1464(9) 1.0808(10) 0.04553(12) 0.075(2) Uani 1 1 d . . .
N2 N 1.2889(10) 0.5105(9) 0.15494(15) 0.083(2) Uani 1 1 d . . .
C1 C 1.1529(12) 1.1302(11) 0.06695(15) 0.074(3) Uani 1 1 d . . .
H1 H 1.0814 1.1548 0.0716 0.089 Uiso 1 1 calc R . .
C2 C 1.2636(12) 1.1478(12) 0.08330(16) 0.078(3) Uani 1 1 d . . .
H2 H 1.2638 1.1827 0.0984 0.094 Uiso 1 1 calc R . .
C3 C 1.3700(12) 1.1136(11) 0.07690(15) 0.071(2) Uani 1 1 d . . .
C4 C 1.3633(13) 1.0640(17) 0.05432(18) 0.111(5) Uani 1 1 d . . .
H4 H 1.4344 1.0407 0.0490 0.133 Uiso 1 1 calc R . .
C5 C 1.2505(13) 1.0488(18) 0.03959(18) 0.108(5) Uani 1 1 d . . .
H5 H 1.2478 1.0135 0.0244 0.129 Uiso 1 1 calc R . .
C6 C 1.4766(13) 1.1141(13) 0.09418(17) 0.087(3) Uani 1 1 d . . .
H6A H 1.4950 1.1868 0.1064 0.104 Uiso 1 1 calc R . .
H6B H 1.5711 1.1423 0.0865 0.104 Uiso 1 1 calc R . .
C7 C 1.4120(13) 0.9565(13) 0.10519(17) 0.094(3) Uani 1 1 d . . .
H7A H 1.3162 0.9289 0.1123 0.113 Uiso 1 1 calc R . .
H7B H 1.3938 0.8854 0.0927 0.113 Uiso 1 1 calc R . .
C8 C 1.5081(13) 0.9423(14) 0.1232(2) 0.109(4) Uani 1 1 d . . .
H8A H 1.5310 1.0166 0.1354 0.131 Uiso 1 1 calc R . .
H8B H 1.6017 0.9633 0.1159 0.131 Uiso 1 1 calc R . .
C9 C 1.4375(12) 0.7915(14) 0.1342(2) 0.097(4) Uani 1 1 d . . .
C10 C 1.3483(15) 0.7627(14) 0.1527(3) 0.109(4) Uani 1 1 d . . .
H10 H 1.3346 0.8385 0.1588 0.131 Uiso 1 1 calc R . .
C11 C 1.2752(14) 0.6223(13) 0.1629(2) 0.096(4) Uani 1 1 d . . .
H11 H 1.2144 0.6068 0.1759 0.116 Uiso 1 1 calc R . .
C12 C 1.3755(15) 0.5367(14) 0.13579(19) 0.096(4) Uani 1 1 d . . .
H12 H 1.3883 0.4600 0.1298 0.115 Uiso 1 1 calc R . .
C13 C 1.4445(17) 0.6723(15) 0.1251(3) 0.126(5) Uani 1 1 d . . .
H13 H 1.4978 0.6847 0.1113 0.151 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
Cu1 0.0865(9) 0.1124(11) 0.0670(7) -0.0144(7) -0.0160(6) 0.0594(8)
Cu2 0.0693(8) 0.1012(11) 0.1019(9) 0.0064(8) 0.0042(7) 0.0384(8)
I1 0.0913(5) 0.0867(5) 0.0741(4) -0.0048(3) -0.0040(3) 0.0527(4)
I2 0.0759(4) 0.0885(5) 0.0734(4) -0.0104(4) 0.0040(3) 0.0430(4)
N1 0.076(5) 0.104(7) 0.053(4) 0.001(4) -0.001(4) 0.049(5)
N2 0.098(7) 0.063(5) 0.087(6) -0.001(4) -0.013(5) 0.038(5)
C1 0.077(7) 0.077(7) 0.065(5) 0.007(5) -0.001(5) 0.036(6)
C2 0.082(7) 0.088(7) 0.053(4) -0.002(5) -0.006(5) 0.035(6)
C3 0.075(6) 0.072(6) 0.063(5) 0.010(4) -0.003(5) 0.034(5)
C4 0.085(8) 0.195(15) 0.069(6) -0.007(8) 0.001(6) 0.081(10)
C5 0.093(8) 0.191(15) 0.058(6) -0.009(7) -0.008(6) 0.085(10)
C6 0.089(8) 0.102(9) 0.072(6) 0.017(6) -0.003(6) 0.050(7)
C7 0.089(8) 0.109(9) 0.071(6) 0.026(6) -0.009(6) 0.039(7)
C8 0.077(8) 0.087(8) 0.136(10) 0.012(8) -0.041(7) 0.020(7)
C9 0.056(7) 0.072(8) 0.137(11) 0.028(8) -0.020(7) 0.012(6)
C10 0.088(9) 0.068(8) 0.177(13) 0.009(9) 0.005(9) 0.042(7)
C11 0.107(10) 0.068(7) 0.111(8) -0.006(6) 0.004(7) 0.041(7)
C12 0.125(11) 0.092(9) 0.075(7) -0.007(6) -0.009(7) 0.057(8)
C13 0.115(11) 0.080(9) 0.146(13) 0.029(9) 0.022(10) 0.023(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
Cu1 N1 2.020(8) . ?
Cu1 Cu2 2.5716(19) 8_675 ?
Cu1 I2 2.6199(14) . ?
Cu1 Cu1 2.678(2) 8_675 ?
Cu1 I1 2.6976(16) . ?
Cu1 I1 2.7537(15) 8_675 ?
Cu1 Cu2 2.7768(19) . ?
Cu2 N2 2.017(9) 10_675 ?
Cu2 Cu1 2.5716(19) 8_675 ?
Cu2 I1 2.6182(16) . ?
Cu2 I2 2.6568(16) 8_675 ?
Cu2 Cu2 2.658(3) 8_675 ?
Cu2 I2 2.9560(17) . ?
I1 Cu1 2.7537(15) 8_675 ?
I2 Cu2 2.6568(16) 8_675 ?
N1 C1 1.308(11) . ?
N1 C5 1.316(14) . ?
N2 C11 1.311(13) . ?
N2 C12 1.348(14) . ?
N2 Cu2 2.017(9) 10_765 ?
C1 C2 1.412(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(14) . ?
C3 C6 1.473(13) . ?
C4 C5 1.377(15) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.548(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.481(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.487(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.327(17) . ?
C9 C13 1.368(19) . ?
C10 C11 1.384(16) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.354(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

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 144.3(3) . 8_675 ?
N1 Cu1 I2 113.6(2) . . ?
Cu2 Cu1 I2 61.55(5) 8_675 . ?
N1 Cu1 Cu1 131.7(2) . 8_675 ?
Cu2 Cu1 Cu1 63.84(5) 8_675 8_675 ?
I2 Cu1 Cu1 114.56(3) . 8_675 ?
N1 Cu1 I1 103.2(3) . . ?
Cu2 Cu1 I1 111.57(6) 8_675 . ?
I2 Cu1 I1 110.38(6) . . ?
Cu1 Cu1 I1 61.63(5) 8_675 . ?
N1 Cu1 I1 98.6(2) . 8_675 ?
Cu2 Cu1 I1 58.78(5) 8_675 8_675 ?
I2 Cu1 I1 113.35(5) . 8_675 ?
Cu1 Cu1 I1 59.54(5) 8_675 8_675 ?
I1 Cu1 I1 116.68(5) . 8_675 ?
N1 Cu1 Cu2 155.1(3) . . ?
Cu2 Cu1 Cu2 59.46(7) 8_675 . ?
I2 Cu1 Cu2 66.35(5) . . ?
Cu1 Cu1 Cu2 56.23(5) 8_675 . ?
I1 Cu1 Cu2 57.12(4) . . ?
I1 Cu1 Cu2 104.00(5) 8_675 . ?
N2 Cu2 Cu1 160.2(2) 10_675 8_675 ?
N2 Cu2 I1 113.5(3) 10_675 . ?
Cu1 Cu2 I1 64.08(5) 8_675 . ?
N2 Cu2 I2 109.1(3) 10_675 8_675 ?
Cu1 Cu2 I2 60.12(5) 8_675 8_675 ?
I1 Cu2 I2 116.70(6) . 8_675 ?
N2 Cu2 Cu2 129.9(3) 10_675 8_675 ?
Cu1 Cu2 Cu2 64.11(5) 8_675 8_675 ?
I1 Cu2 Cu2 111.36(4) . 8_675 ?
I2 Cu2 Cu2 67.58(6) 8_675 8_675 ?
N2 Cu2 Cu1 137.7(3) 10_675 . ?
Cu1 Cu2 Cu1 59.94(6) 8_675 . ?
I1 Cu2 Cu1 59.92(4) . . ?
I2 Cu2 Cu1 110.20(6) 8_675 . ?
Cu2 Cu2 Cu1 56.43(5) 8_675 . ?
N2 Cu2 I2 92.5(2) 10_675 . ?
Cu1 Cu2 I2 107.27(6) 8_675 . ?
I1 Cu2 I2 102.96(5) . . ?
I2 Cu2 I2 119.75(6) 8_675 . ?
Cu2 Cu2 I2 56.19(6) 8_675 . ?
Cu1 Cu2 I2 54.28(4) . . ?
Cu2 I1 Cu1 62.96(4) . . ?
Cu2 I1 Cu1 57.14(4) . 8_675 ?
Cu1 I1 Cu1 58.82(4) . 8_675 ?
Cu1 I2 Cu2 58.33(4) . 8_675 ?
Cu1 I2 Cu2 59.37(4) . . ?
Cu2 I2 Cu2 56.23(6) 8_675 . ?
C1 N1 C5 116.6(9) . . ?
C1 N1 Cu1 123.6(7) . . ?
C5 N1 Cu1 119.5(7) . . ?
C11 N2 C12 117.1(10) . . ?
C11 N2 Cu2 121.7(8) . 10_765 ?
C12 N2 Cu2 119.4(8) . 10_765 ?
N1 C1 C2 122.8(10) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 116.8(9) . . ?
C2 C3 C6 121.3(9) . . ?
C4 C3 C6 121.6(10) . . ?
C3 C4 C5 119.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 124.4(11) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C3 C6 C7 109.7(9) . . ?
C3 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C3 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 115.1(10) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 113.1(9) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C13 116.0(12) . . ?
C10 C9 C8 119.3(14) . . ?
C13 C9 C8 124.3(14) . . ?
C9 C10 C11 121.5(12) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N2 C11 C10 122.2(12) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N2 C12 C13 121.4(13) . . ?
N2 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C9 121.6(14) . . ?
C12 C13 H13 119.2 . . ?
C9 C13 H13 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.122

#_eof
#End of Crystallographic Information File