# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Fu yunlong'
_publ_contact_author_email       YUNLONGFU@DNS.SXNU.EDU.CN

_publ_section_title              
;
A layered iodocuprate with nano-sized windows based
on a 3D cationic supramolecular network of dimeric Co(II) complexes
by Offset Face-to-Face Interaction
;
loop_
_publ_author_name
'Fu yunlong'
'Qiuyan Li'

# Attachment 'aa.cif'

data_aa
_database_code_depnum_ccdc_archive 'CCDC 722596'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_absolute_configuration ' unk '
_chemical_formula_sum            'C48 H34 Cl2 Co2 Cu9 I11 N8 O'
_chemical_formula_weight         2895.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   14.6470(4)
_cell_length_b                   29.3170(9)
_cell_length_c                   16.7807(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2870(10)
_cell_angle_gamma                90.00
_cell_volume                     7040.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5272
_exptl_absorpt_coefficient_mu    8.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_T_max  0.6436
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39962
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13771
_reflns_number_gt                9535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1175P)²+59.6863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13771
_refine_ls_number_parameters     767
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.023
_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 0.2395(4) 0.5045(2) 0.1718(3) 0.0757(12) Uani 0.55 1 d PU . .
I1' I 0.2119(5) 0.4967(3) 0.1928(4) 0.0877(18) Uani 0.45 1 d P . .
I2 I -0.19714(7) 0.58595(4) 0.03375(7) 0.0694(3) Uani 1 1 d . . .
I3 I 0.05298(7) 0.55299(3) -0.04840(6) 0.0530(2) Uani 1 1 d . . .
I4 I 0.06108(7) 0.61378(3) 0.20991(6) 0.0560(2) Uani 1 1 d . . .
I5 I -0.00933(6) 0.69731(3) -0.00737(5) 0.0485(2) Uani 1 1 d . . .
I6 I 0.28480(6) 0.63735(3) 0.06060(5) 0.0546(2) Uani 1 1 d . . .
I7 I 0.14604(7) 0.64754(3) -0.18788(5) 0.0549(2) Uani 1 1 d . . .
I8 I 0.43309(7) 0.70130(4) -0.11667(6) 0.0667(3) Uani 1 1 d . . .
I9 I 0.21124(8) 0.78340(4) -0.05774(6) 0.0679(3) Uani 1 1 d . . .
I10 I 0.34745(7) 0.86855(3) 0.14642(6) 0.0573(3) Uani 1 1 d . . .
I11 I 0.20567(7) 0.74014(3) 0.19517(5) 0.0536(2) Uani 1 1 d . . .
Cu1 Cu 0.1249(2) 0.47476(12) 0.04358(18) 0.1181(11) Uani 1 1 d . . .
Cu2 Cu -0.02767(18) 0.61379(11) 0.05609(17) 0.1050(9) Uani 1 1 d . . .
Cu3 Cu 0.1492(3) 0.57446(14) 0.1026(2) 0.0846(11) Uani 0.72 1 d PU . .
Cu3' Cu 0.1087(5) 0.5573(3) 0.1160(4) 0.0571(17) Uani 0.28 1 d P . .
Cu4 Cu 0.1340(2) 0.66461(9) 0.11648(17) 0.1008(8) Uani 1 1 d . . .
Cu5 Cu 0.1206(2) 0.64016(10) -0.03955(16) 0.0993(8) Uani 1 1 d . . .
Cu6 Cu 0.30244(16) 0.82294(10) 0.26245(15) 0.0956(8) Uani 1 1 d . . .
Cu7 Cu 0.2719(3) 0.69541(16) -0.0821(3) 0.0982(14) Uani 0.70 1 d PU . .
Cu7' Cu 0.2562(5) 0.7194(4) -0.1293(7) 0.100(3) Uani 0.30 1 d P . .
Cu8 Cu 0.1762(3) 0.72098(13) 0.0355(2) 0.0883(10) Uani 0.68 1 d PU . .
Cu8' Cu 0.1446(7) 0.6926(3) -0.0449(6) 0.115(3) Uani 0.32 1 d PU . .
Cu9 Cu 0.25748(14) 0.79675(6) 0.09731(12) 0.0633(5) Uani 1 1 d . . .
Co1 Co 0.35538(10) 0.13504(5) -0.01274(9) 0.0319(3) Uani 1 1 d . . .
Co2 Co 0.19983(10) 0.13100(5) 0.13061(9) 0.0337(3) Uani 1 1 d . . .
Cl1 Cl 0.27684(19) 0.18926(9) 0.06092(16) 0.0366(6) Uani 1 1 d . . .
Cl2 Cl 0.27360(19) 0.07568(9) 0.05244(17) 0.0376(6) Uani 1 1 d . . .
O1 O 0.3018(6) 0.4798(3) 0.0507(5) 0.050(2) Uani 1 1 d . . .
N1 N 0.2555(6) 0.1372(3) -0.1252(6) 0.035(2) Uani 1 1 d . . .
N2 N 0.4128(6) 0.1859(3) -0.0794(6) 0.035(2) Uani 1 1 d . . .
N3 N 0.4315(6) 0.0817(3) -0.0570(5) 0.036(2) Uani 1 1 d . . .
N4 N 0.4798(6) 0.1330(3) 0.0799(6) 0.037(2) Uani 1 1 d . . .
N5 N 0.0757(6) 0.1301(3) 0.0396(6) 0.039(2) Uani 1 1 d . . .
N6 N 0.1252(7) 0.0745(3) 0.1676(6) 0.041(2) Uani 1 1 d . . .
N7 N 0.1481(7) 0.1804(3) 0.2033(6) 0.040(2) Uani 1 1 d . . .
N8 N 0.3065(7) 0.1298(4) 0.2401(6) 0.043(2) Uani 1 1 d . . .
C1 C 0.0484(9) 0.1583(5) -0.0230(8) 0.048(3) Uani 1 1 d . . .
H1 H 0.0842 0.1842 -0.0256 0.057 Uiso 1 1 calc R . .
C2 C -0.0290(10) 0.1517(6) -0.0841(9) 0.063(4) Uani 1 1 d . . .
H2 H -0.0455 0.1735 -0.1249 0.076 Uiso 1 1 calc R . .
C3 C -0.0815(10) 0.1136(6) -0.0854(9) 0.063(4) Uani 1 1 d . . .
H3 H -0.1306 0.1072 -0.1290 0.075 Uiso 1 1 calc R . .
C4 C -0.0589(8) 0.0838(5) -0.0179(9) 0.055(4) Uani 1 1 d . . .
C5 C -0.1116(10) 0.0439(6) -0.0123(11) 0.067(4) Uani 1 1 d . . .
H5 H -0.1630 0.0366 -0.0533 0.080 Uiso 1 1 calc R . .
C6 C -0.0856(11) 0.0158(6) 0.0551(13) 0.077(5) Uani 1 1 d . . .
H6 H -0.1211 -0.0102 0.0583 0.093 Uiso 1 1 calc R . .
C7 C -0.0068(10) 0.0247(5) 0.1205(10) 0.058(4) Uani 1 1 d . . .
C8 C 0.0187(13) -0.0012(6) 0.1875(13) 0.079(5) Uani 1 1 d . . .
H8 H -0.0163 -0.0268 0.1947 0.095 Uiso 1 1 calc R . .
C9 C 0.0965(14) 0.0101(6) 0.2449(12) 0.080(5) Uani 1 1 d . . .
H9 H 0.1147 -0.0077 0.2915 0.096 Uiso 1 1 calc R . .
C10 C 0.1487(11) 0.0486(5) 0.2333(9) 0.060(4) Uani 1 1 d . . .
H10 H 0.2013 0.0562 0.2728 0.072 Uiso 1 1 calc R . .
C11 C 0.0477(8) 0.0635(4) 0.1125(7) 0.043(3) Uani 1 1 d . . .
C12 C 0.0213(8) 0.0928(4) 0.0445(7) 0.039(3) Uani 1 1 d . . .
C13 C 0.3822(9) 0.1057(5) 0.2559(9) 0.059(4) Uani 1 1 d . . .
H13 H 0.3948 0.0861 0.2160 0.070 Uiso 1 1 calc R . .
C14 C 0.4450(11) 0.1081(6) 0.3299(10) 0.071(4) Uani 1 1 d . . .
H14 H 0.4982 0.0898 0.3401 0.086 Uiso 1 1 calc R . .
C15 C 0.4280(12) 0.1376(6) 0.3876(9) 0.068(4) Uani 1 1 d . . .
H15 H 0.4713 0.1402 0.4368 0.082 Uiso 1 1 calc R . .
C16 C 0.3500(9) 0.1630(5) 0.3750(7) 0.046(3) Uani 1 1 d . . .
C17 C 0.3241(13) 0.1956(6) 0.4300(9) 0.070(5) Uani 1 1 d . . .
H17 H 0.3630 0.1995 0.4811 0.084 Uiso 1 1 calc R . .
C18 C 0.2459(13) 0.2206(6) 0.4107(10) 0.069(4) Uani 1 1 d . . .
H18 H 0.2321 0.2412 0.4487 0.083 Uiso 1 1 calc R . .
C19 C 0.1843(11) 0.2166(4) 0.3348(9) 0.056(4) Uani 1 1 d . . .
C20 C 0.1033(13) 0.2427(5) 0.3127(10) 0.069(4) Uani 1 1 d . . .
H20 H 0.0875 0.2635 0.3494 0.082 Uiso 1 1 calc R . .
C21 C 0.0461(11) 0.2375(5) 0.2355(10) 0.062(4) Uani 1 1 d . . .
H21 H -0.0079 0.2548 0.2197 0.074 Uiso 1 1 calc R . .
C22 C 0.0719(9) 0.2056(4) 0.1828(9) 0.051(3) Uani 1 1 d . . .
H22 H 0.0341 0.2020 0.1311 0.061 Uiso 1 1 calc R . .
C23 C 0.2053(9) 0.1862(4) 0.2779(7) 0.040(3) Uani 1 1 d . . .
C24 C 0.2886(8) 0.1584(4) 0.2955(6) 0.036(3) Uani 1 1 d . . .
C25 C 0.5041(8) 0.1587(5) 0.1430(8) 0.049(3) Uani 1 1 d . . .
H25 H 0.4623 0.1808 0.1527 0.059 Uiso 1 1 calc R . .
C26 C 0.5898(9) 0.1551(5) 0.1973(8) 0.057(4) Uani 1 1 d . . .
H26 H 0.6039 0.1744 0.2423 0.069 Uiso 1 1 calc R . .
C27 C 0.6538(9) 0.1229(5) 0.1846(8) 0.050(3) Uani 1 1 d . . .
H27 H 0.7111 0.1201 0.2209 0.060 Uiso 1 1 calc R . .
C28 C 0.6311(8) 0.0949(4) 0.1165(8) 0.042(3) Uani 1 1 d . . .
C29 C 0.6898(9) 0.0610(4) 0.0964(8) 0.051(3) Uani 1 1 d . . .
H29 H 0.7479 0.0566 0.1307 0.061 Uiso 1 1 calc R . .
C30 C 0.6660(8) 0.0344(4) 0.0298(8) 0.046(3) Uani 1 1 d . . .
H30 H 0.7069 0.0119 0.0198 0.055 Uiso 1 1 calc R . .
C31 C 0.5796(8) 0.0406(4) -0.0248(7) 0.039(3) Uani 1 1 d . . .
C32 C 0.5487(9) 0.0153(4) -0.0978(8) 0.047(3) Uani 1 1 d . . .
H32 H 0.5866 -0.0075 -0.1118 0.057 Uiso 1 1 calc R . .
C33 C 0.4657(9) 0.0239(4) -0.1467(8) 0.046(3) Uani 1 1 d . . .
H33 H 0.4464 0.0077 -0.1949 0.056 Uiso 1 1 calc R . .
C34 C 0.4077(8) 0.0580(4) -0.1240(7) 0.040(3) Uani 1 1 d . . .
H34 H 0.3501 0.0637 -0.1583 0.048 Uiso 1 1 calc R . .
C35 C 0.5170(7) 0.0740(3) -0.0084(7) 0.034(2) Uani 1 1 d . . .
C36 C 0.5434(7) 0.1009(4) 0.0639(6) 0.032(2) Uani 1 1 d . . .
C37 C 0.1777(8) 0.1132(4) -0.1466(9) 0.049(3) Uani 1 1 d . . .
H37 H 0.1591 0.0947 -0.1080 0.059 Uiso 1 1 calc R . .
C38 C 0.1231(11) 0.1148(5) -0.2245(9) 0.063(4) Uani 1 1 d . . .
H38 H 0.0675 0.0985 -0.2363 0.076 Uiso 1 1 calc R . .
C39 C 0.1489(11) 0.1397(6) -0.2843(9) 0.068(4) Uani 1 1 d . . .
H39 H 0.1131 0.1398 -0.3372 0.081 Uiso 1 1 calc R . .
C40 C 0.2318(9) 0.1653(4) -0.2634(8) 0.047(3) Uani 1 1 d . . .
C41 C 0.2637(10) 0.1937(6) -0.3214(9) 0.065(4) Uani 1 1 d . . .
H41 H 0.2317 0.1942 -0.3756 0.077 Uiso 1 1 calc R . .
C42 C 0.3435(10) 0.2206(5) -0.2959(8) 0.058(4) Uani 1 1 d . . .
H42 H 0.3623 0.2402 -0.3329 0.070 Uiso 1 1 calc R . .
C43 C 0.3960(8) 0.2187(4) -0.2147(7) 0.042(3) Uani 1 1 d . . .
C44 C 0.4762(9) 0.2453(5) -0.1850(9) 0.054(3) Uani 1 1 d . . .
H44 H 0.4977 0.2655 -0.2197 0.065 Uiso 1 1 calc R . .
C45 C 0.5209(9) 0.2418(4) -0.1081(9) 0.052(3) Uani 1 1 d . . .
H45 H 0.5738 0.2594 -0.0886 0.062 Uiso 1 1 calc R . .
C46 C 0.4883(8) 0.2115(4) -0.0562(8) 0.042(3) Uani 1 1 d . . .
H46 H 0.5214 0.2092 -0.0026 0.050 Uiso 1 1 calc R . .
C47 C 0.3653(7) 0.1896(4) -0.1577(7) 0.035(2) Uani 1 1 d . . .
C48 C 0.2816(7) 0.1632(4) -0.1826(7) 0.036(2) Uani 1 1 d . . .


_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 I1' 0.632(8) . ?
I1 Cu3' 2.487(9) . ?
I1 Cu3 2.579(7) . ?
I1 Cu1 2.582(7) . ?
I1' Cu3' 2.506(11) . ?
I1' Cu1 2.636(8) . ?
I1' Cu3 2.783(9) . ?
I2 Cu1 2.560(3) 3_565 ?
I2 Cu2 2.564(3) . ?
I3 Cu3 2.699(4) . ?
I3 Cu3' 2.708(7) . ?
I3 Cu5 2.733(3) . ?
I3 Cu1 2.747(3) 3_565 ?
I3 Cu1 2.839(4) . ?
I3 Cu2 2.921(4) . ?
I4 Cu3' 2.486(7) . ?
I4 Cu4 2.555(3) . ?
I4 Cu2 2.631(3) . ?
I4 Cu3 2.688(4) . ?
I5 Cu8' 2.470(10) . ?
I5 Cu5 2.675(3) . ?
I5 Cu2 2.706(3) . ?
I5 Cu8 2.748(4) . ?
I5 Cu4 2.790(3) . ?
I6 Cu5 2.626(3) . ?
I6 Cu4 2.698(3) . ?
I6 Cu8' 2.904(10) . ?
I6 Cu8 2.904(4) . ?
I6 Cu3 2.905(5) . ?
I6 Cu7 2.911(5) . ?
I7 Cu5 2.603(3) . ?
I7 Cu7 2.669(5) . ?
I7 Cu7' 2.707(8) . ?
I7 Cu6 2.739(3) 4_575 ?
I7 Cu8' 2.744(10) . ?
I8 Cu7 2.555(5) . ?
I8 Cu6 2.575(2) 4_575 ?
I8 Cu7' 2.609(7) . ?
I9 Cu7' 2.395(7) . ?
I9 Cu8 2.530(4) . ?
I9 Cu9 2.575(2) . ?
I9 Cu7 2.786(5) . ?
I9 Cu8' 2.858(10) . ?
I10 Cu9 2.527(2) . ?
I10 Cu6 2.561(2) . ?
I11 Cu9 2.561(2) . ?
I11 Cu4 2.676(3) . ?
I11 Cu8 2.681(4) . ?
I11 Cu6 2.915(3) . ?
Cu1 I2 2.560(3) 3_565 ?
Cu1 O1 2.572(9) . ?
Cu1 Cu3' 2.741(8) . ?
Cu1 I3 2.747(3) 3_565 ?
Cu2 Cu3' 2.624(7) . ?
Cu2 Cu3 2.791(5) . ?
Cu2 Cu4 2.798(4) . ?
Cu3 Cu3' 0.844(7) . ?
Cu3 Cu4 2.666(5) . ?
Cu3 Cu5 3.025(5) . ?
Cu4 Cu8 2.306(4) . ?
Cu4 Cu5 2.681(4) . ?
Cu4 Cu8' 2.866(11) . ?
Cu5 Cu8' 1.585(10) . ?
Cu5 Cu8 2.725(4) . ?
Cu5 Cu7 2.953(5) . ?
Cu6 Cu7' 2.413(8) 4_576 ?
Cu6 I8 2.575(2) 4_576 ?
Cu6 I7 2.739(3) 4_576 ?
Cu6 Cu7 2.792(5) 4_576 ?
Cu6 Cu9 2.815(3) . ?
Cu7 Cu7' 1.047(13) . ?
Cu7 Cu8' 2.089(12) . ?
Cu7 Cu8 2.756(6) . ?
Cu7 Cu6 2.792(5) 4_575 ?
Cu7' Cu6 2.413(8) 4_575 ?
Cu7' Cu8' 2.505(15) . ?
Cu8 Cu8' 1.568(11) . ?
Cu8 Cu9 2.627(4) . ?
Co1 N1 2.128(9) . ?
Co1 N4 2.130(9) . ?
Co1 N2 2.141(9) . ?
Co1 N3 2.143(9) . ?
Co1 Cl1 2.446(3) . ?
Co1 Cl2 2.493(3) . ?
Co2 N5 2.111(9) . ?
Co2 N7 2.133(10) . ?
Co2 N8 2.144(10) . ?
Co2 N6 2.148(10) . ?
Co2 Cl1 2.474(3) . ?
Co2 Cl2 2.474(3) . ?
N1 C37 1.322(15) . ?
N1 C48 1.347(14) . ?
N2 C46 1.324(14) . ?
N2 C47 1.354(14) . ?
N3 C34 1.304(14) . ?
N3 C35 1.361(14) . ?
N4 C25 1.286(15) . ?
N4 C36 1.391(14) . ?
N5 C1 1.329(16) . ?
N5 C12 1.366(15) . ?
N6 C10 1.322(17) . ?
N6 C11 1.342(15) . ?
N7 C22 1.323(16) . ?
N7 C23 1.361(15) . ?
N8 C13 1.294(17) . ?
N8 C24 1.320(15) . ?
C1 C2 1.370(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.42(2) . ?
C4 C12 1.422(17) . ?
C5 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.44(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.34(2) . ?
C7 C11 1.412(17) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.414(17) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(2) . ?
C16 C24 1.448(15) . ?
C17 C18 1.34(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C19 C23 1.387(17) . ?
C19 C20 1.39(2) . ?
C20 C21 1.39(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(18) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.444(17) . ?
C25 C26 1.389(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.402(17) . ?
C28 C36 1.405(15) . ?
C29 C30 1.345(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.408(16) . ?
C30 H30 0.9300 . ?
C31 C35 1.409(15) . ?
C31 C32 1.421(17) . ?
C32 C33 1.338(18) . ?
C32 H32 0.9300 . ?
C33 C34 1.415(17) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.428(15) . ?
C37 C38 1.380(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.36(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.407(19) . ?
C39 H39 0.9300 . ?
C40 C48 1.397(16) . ?
C40 C41 1.432(19) . ?
C41 C42 1.40(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.416(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.411(18) . ?
C43 C47 1.423(16) . ?
C44 C45 1.32(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(18) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.435(15) . ?

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
I1' I1 Cu3' 84.4(13) . . ?
I1' I1 Cu3 102.2(13) . . ?
Cu3' I1 Cu3 19.07(18) . . ?
I1' I1 Cu1 87.9(13) . . ?
Cu3' I1 Cu1 65.4(2) . . ?
Cu3 I1 Cu1 73.4(2) . . ?
I1 I1' Cu3' 81.0(13) . . ?
I1 I1' Cu1 78.2(12) . . ?
Cu3' I1' Cu1 64.4(2) . . ?
I1 I1' Cu3 64.9(12) . . ?
Cu3' I1' Cu3 17.37(18) . . ?
Cu1 I1' Cu3 69.3(2) . . ?
Cu1 I2 Cu2 78.68(11) 3_565 . ?
Cu3 I3 Cu3' 17.96(15) . . ?
Cu3 I3 Cu5 67.68(11) . . ?
Cu3' I3 Cu5 82.75(19) . . ?
Cu3 I3 Cu1 110.51(12) . 3_565 ?
Cu3' I3 Cu1 93.77(19) . 3_565 ?
Cu5 I3 Cu1 127.59(9) . 3_565 ?
Cu3 I3 Cu1 67.59(10) . . ?
Cu3' I3 Cu1 59.17(17) . . ?
Cu5 I3 Cu1 129.62(9) . . ?
Cu1 I3 Cu1 89.38(9) 3_565 . ?
Cu3 I3 Cu2 59.40(10) . . ?
Cu3' I3 Cu2 55.42(15) . . ?
Cu5 I3 Cu2 65.46(8) . . ?
Cu1 I3 Cu2 69.86(8) 3_565 . ?
Cu1 I3 Cu2 108.50(8) . . ?
Cu3' I4 Cu4 77.8(2) . . ?
Cu3' I4 Cu2 61.63(17) . . ?
Cu4 I4 Cu2 65.28(9) . . ?
Cu3' I4 Cu3 18.25(17) . . ?
Cu4 I4 Cu3 61.08(11) . . ?
Cu2 I4 Cu3 63.29(11) . . ?
Cu8' I5 Cu5 35.6(2) . . ?
Cu8' I5 Cu2 102.9(2) . . ?
Cu5 I5 Cu2 69.34(10) . . ?
Cu8' I5 Cu8 34.5(2) . . ?
Cu5 I5 Cu8 60.32(10) . . ?
Cu2 I5 Cu8 107.52(10) . . ?
Cu8' I5 Cu4 65.7(2) . . ?
Cu5 I5 Cu4 58.71(8) . . ?
Cu2 I5 Cu4 61.18(7) . . ?
Cu8 I5 Cu4 49.21(9) . . ?
Cu5 I6 Cu4 60.45(9) . . ?
Cu5 I6 Cu8' 32.8(2) . . ?
Cu4 I6 Cu8' 61.4(2) . . ?
Cu5 I6 Cu8 58.79(9) . . ?
Cu4 I6 Cu8 48.45(9) . . ?
Cu8' I6 Cu8 31.3(2) . . ?
Cu5 I6 Cu3 66.10(10) . . ?
Cu4 I6 Cu3 56.69(9) . . ?
Cu8' I6 Cu3 94.1(2) . . ?
Cu8 I6 Cu3 100.92(10) . . ?
Cu5 I6 Cu7 64.20(11) . . ?
Cu4 I6 Cu7 101.41(12) . . ?
Cu8' I6 Cu7 42.1(2) . . ?
Cu8 I6 Cu7 56.57(12) . . ?
Cu3 I6 Cu7 130.00(12) . . ?
Cu5 I7 Cu7 68.09(12) . . ?
Cu5 I7 Cu7' 85.0(3) . . ?
Cu7 I7 Cu7' 22.4(3) . . ?
Cu5 I7 Cu6 128.06(9) . 4_575 ?
Cu7 I7 Cu6 62.13(11) . 4_575 ?
Cu7' I7 Cu6 52.59(19) . 4_575 ?
Cu5 I7 Cu8' 34.4(2) . . ?
Cu7 I7 Cu8' 45.4(2) . . ?
Cu7' I7 Cu8' 54.7(3) . . ?
Cu6 I7 Cu8' 106.0(2) 4_575 . ?
Cu7 I8 Cu6 65.95(12) . 4_575 ?
Cu7 I8 Cu7' 23.4(3) . . ?
Cu6 I8 Cu7' 55.48(19) 4_575 . ?
Cu7' I9 Cu8 81.8(4) . . ?
Cu7' I9 Cu9 125.8(3) . . ?
Cu8 I9 Cu9 61.93(9) . . ?
Cu7' I9 Cu7 21.7(3) . . ?
Cu8 I9 Cu7 62.22(13) . . ?
Cu9 I9 Cu7 105.38(11) . . ?
Cu7' I9 Cu8' 56.1(4) . . ?
Cu8 I9 Cu8' 33.1(2) . . ?
Cu9 I9 Cu8' 94.9(2) . . ?
Cu7 I9 Cu8' 43.4(2) . . ?
Cu9 I10 Cu6 67.18(8) . . ?
Cu9 I11 Cu4 111.02(8) . . ?
Cu9 I11 Cu8 60.10(9) . . ?
Cu4 I11 Cu8 51.01(10) . . ?
Cu9 I11 Cu6 61.48(6) . . ?
Cu4 I11 Cu6 171.06(8) . . ?
Cu8 I11 Cu6 121.54(9) . . ?
I2 Cu1 O1 62.8(2) 3_565 . ?
I2 Cu1 I1 113.03(17) 3_565 . ?
O1 Cu1 I1 58.1(2) . . ?
I2 Cu1 I1' 118.8(2) 3_565 . ?
O1 Cu1 I1' 70.3(3) . . ?
I1 Cu1 I1' 13.87(18) . . ?
I2 Cu1 Cu3' 157.3(2) 3_565 . ?
O1 Cu1 Cu3' 96.3(3) . . ?
I1 Cu1 Cu3' 55.6(2) . . ?
I1' Cu1 Cu3' 55.5(2) . . ?
I2 Cu1 I3 107.82(11) 3_565 3_565 ?
O1 Cu1 I3 165.4(3) . 3_565 ?
I1 Cu1 I3 121.85(15) . 3_565 ?
I1' Cu1 I3 108.31(18) . 3_565 ?
Cu3' Cu1 I3 94.36(19) . 3_565 ?
I2 Cu1 I3 115.57(12) 3_565 . ?
O1 Cu1 I3 103.4(2) . . ?
I1 Cu1 I3 106.31(17) . . ?
I1' Cu1 I3 111.6(2) . . ?
Cu3' Cu1 I3 58.04(16) . . ?
I3 Cu1 I3 90.62(9) 3_565 . ?
I2 Cu2 Cu3' 119.3(2) . . ?
I2 Cu2 I4 113.85(11) . . ?
Cu3' Cu2 I4 56.45(16) . . ?
I2 Cu2 I5 113.87(11) . . ?
Cu3' Cu2 I5 126.2(2) . . ?
I4 Cu2 I5 108.44(11) . . ?
I2 Cu2 Cu3 136.19(15) . . ?
Cu3' Cu2 Cu3 17.59(17) . . ?
I4 Cu2 Cu3 59.34(10) . . ?
I5 Cu2 Cu3 108.66(13) . . ?
I2 Cu2 Cu4 160.17(16) . . ?
Cu3' Cu2 Cu4 71.4(2) . . ?
I4 Cu2 Cu4 56.05(8) . . ?
I5 Cu2 Cu4 60.89(9) . . ?
Cu3 Cu2 Cu4 56.99(12) . . ?
I2 Cu2 I3 102.75(10) . . ?
Cu3' Cu2 I3 58.18(16) . . ?
I4 Cu2 I3 114.23(10) . . ?
I5 Cu2 I3 103.26(9) . . ?
Cu3 Cu2 I3 56.35(10) . . ?
Cu4 Cu2 I3 97.08(11) . . ?
Cu3' Cu3 I1 74.2(6) . . ?
Cu3' Cu3 Cu4 119.4(6) . . ?
I1 Cu3 Cu4 142.5(2) . . ?
Cu3' Cu3 I4 67.2(6) . . ?
I1 Cu3 I4 108.26(18) . . ?
Cu4 Cu3 I4 57.01(10) . . ?
Cu3' Cu3 I3 81.6(6) . . ?
I1 Cu3 I3 110.6(2) . . ?
Cu4 Cu3 I3 106.04(14) . . ?
I4 Cu3 I3 119.97(15) . . ?
Cu3' Cu3 I1' 62.4(6) . . ?
I1 Cu3 I1' 12.83(19) . . ?
Cu4 Cu3 I1' 142.1(2) . . ?
I4 Cu3 I1' 97.91(19) . . ?
I3 Cu3 I1' 111.4(2) . . ?
Cu3' Cu3 Cu2 69.9(6) . . ?
I1 Cu3 Cu2 144.2(2) . . ?
Cu4 Cu3 Cu2 61.64(12) . . ?
I4 Cu3 Cu2 57.37(10) . . ?
I3 Cu3 Cu2 64.24(11) . . ?
I1' Cu3 Cu2 132.1(2) . . ?
Cu3' Cu3 I6 177.1(7) . . ?
I1 Cu3 I6 107.63(19) . . ?
Cu4 Cu3 I6 57.75(11) . . ?
I4 Cu3 I6 109.94(14) . . ?
I3 Cu3 I6 99.64(13) . . ?
I1' Cu3 I6 119.2(2) . . ?
Cu2 Cu3 I6 108.17(14) . . ?
Cu3' Cu3 Cu5 127.0(6) . . ?
I1 Cu3 Cu5 146.4(2) . . ?
Cu4 Cu3 Cu5 55.78(11) . . ?
I4 Cu3 Cu5 104.44(13) . . ?
I3 Cu3 Cu5 56.70(9) . . ?
I1' Cu3 Cu5 157.7(2) . . ?
Cu2 Cu3 Cu5 63.36(11) . . ?
I6 Cu3 Cu5 52.53(10) . . ?
Cu3 Cu3' I4 94.6(6) . . ?
Cu3 Cu3' I1 86.7(6) . . ?
I4 Cu3' I1 118.3(3) . . ?
Cu3 Cu3' I1' 100.2(7) . . ?
I4 Cu3' I1' 111.5(3) . . ?
I1 Cu3' I1' 14.54(18) . . ?
Cu3 Cu3' Cu2 92.5(7) . . ?
I4 Cu3' Cu2 61.92(17) . . ?
I1 Cu3' Cu2 179.1(4) . . ?
I1' Cu3' Cu2 166.3(4) . . ?
Cu3 Cu3' I3 80.4(6) . . ?
I4 Cu3' I3 127.8(3) . . ?
I1 Cu3' I3 113.3(3) . . ?
I1' Cu3' I3 120.6(3) . . ?
Cu2 Cu3' I3 66.39(18) . . ?
Cu3 Cu3' Cu1 106.0(7) . . ?
I4 Cu3' Cu1 158.7(4) . . ?
I1 Cu3' Cu1 59.0(2) . . ?
I1' Cu3' Cu1 60.1(2) . . ?
Cu2 Cu3' Cu1 121.2(3) . . ?
I3 Cu3' Cu1 62.79(17) . . ?
Cu8 Cu4 I4 168.20(18) . . ?
Cu8 Cu4 Cu3 128.38(18) . . ?
I4 Cu4 Cu3 61.92(11) . . ?
Cu8 Cu4 I11 64.62(11) . . ?
I4 Cu4 I11 110.56(10) . . ?
Cu3 Cu4 I11 146.28(15) . . ?
Cu8 Cu4 Cu5 65.74(13) . . ?
I4 Cu4 Cu5 119.34(12) . . ?
Cu3 Cu4 Cu5 68.91(12) . . ?
I11 Cu4 Cu5 129.98(12) . . ?
Cu8 Cu4 I6 70.44(13) . . ?
I4 Cu4 I6 121.36(12) . . ?
Cu3 Cu4 I6 65.56(12) . . ?
I11 Cu4 I6 98.75(9) . . ?
Cu5 Cu4 I6 58.45(9) . . ?
Cu8 Cu4 I5 64.43(12) . . ?
I4 Cu4 I5 108.13(10) . . ?
Cu3 Cu4 I5 109.84(12) . . ?
I11 Cu4 I5 103.72(10) . . ?
Cu5 Cu4 I5 58.49(9) . . ?
I6 Cu4 I5 112.62(10) . . ?
Cu8 Cu4 Cu2 118.72(15) . . ?
I4 Cu4 Cu2 58.67(8) . . ?
Cu3 Cu4 Cu2 61.37(13) . . ?
I11 Cu4 Cu2 146.34(14) . . ?
Cu5 Cu4 Cu2 67.89(11) . . ?
I6 Cu4 Cu2 114.12(12) . . ?
I5 Cu4 Cu2 57.93(8) . . ?
Cu8 Cu4 Cu8' 33.1(2) . . ?
I4 Cu4 Cu8' 149.4(2) . . ?
Cu3 Cu4 Cu8' 100.3(2) . . ?
I11 Cu4 Cu8' 97.7(2) . . ?
Cu5 Cu4 Cu8' 33.0(2) . . ?
I6 Cu4 Cu8' 62.8(2) . . ?
I5 Cu4 Cu8' 51.8(2) . . ?
Cu2 Cu4 Cu8' 91.3(2) . . ?
Cu8' Cu5 I7 77.7(4) . . ?
Cu8' Cu5 I6 83.2(4) . . ?
I7 Cu5 I6 108.44(11) . . ?
Cu8' Cu5 I5 65.1(4) . . ?
I7 Cu5 I5 113.20(11) . . ?
I6 Cu5 I5 118.97(10) . . ?
Cu8' Cu5 Cu4 79.9(4) . . ?
I7 Cu5 Cu4 156.34(14) . . ?
I6 Cu5 Cu4 61.10(9) . . ?
I5 Cu5 Cu4 62.80(9) . . ?
Cu8' Cu5 Cu8 30.0(4) . . ?
I7 Cu5 Cu8 106.26(13) . . ?
I6 Cu5 Cu8 65.70(11) . . ?
I5 Cu5 Cu8 61.17(10) . . ?
Cu4 Cu5 Cu8 50.50(10) . . ?
Cu8' Cu5 I3 170.7(4) . . ?
I7 Cu5 I3 98.61(9) . . ?
I6 Cu5 I3 106.09(10) . . ?
I5 Cu5 I3 109.38(11) . . ?
Cu4 Cu5 I3 104.68(11) . . ?
Cu8 Cu5 I3 155.13(14) . . ?
Cu8' Cu5 Cu7 42.8(4) . . ?
I7 Cu5 Cu7 57.02(11) . . ?
I6 Cu5 Cu7 62.58(12) . . ?
I5 Cu5 Cu7 107.93(14) . . ?
Cu4 Cu5 Cu7 100.76(13) . . ?
Cu8 Cu5 Cu7 57.90(13) . . ?
I3 Cu5 Cu7 141.41(14) . . ?
Cu8' Cu5 Cu3 131.9(4) . . ?
I7 Cu5 Cu3 141.52(13) . . ?
I6 Cu5 Cu3 61.37(10) . . ?
I5 Cu5 Cu3 102.99(12) . . ?
Cu4 Cu5 Cu3 55.32(11) . . ?
Cu8 Cu5 Cu3 102.21(13) . . ?
I3 Cu5 Cu3 55.63(10) . . ?
Cu7 Cu5 Cu3 123.68(16) . . ?
Cu7' Cu6 I10 178.6(2) 4_576 . ?
Cu7' Cu6 I8 63.0(2) 4_576 4_576 ?
I10 Cu6 I8 118.33(10) . 4_576 ?
Cu7' Cu6 I7 63.0(2) 4_576 4_576 ?
I10 Cu6 I7 115.69(10) . 4_576 ?
I8 Cu6 I7 112.14(10) 4_576 4_576 ?
Cu7' Cu6 Cu7 21.7(3) 4_576 4_576 ?
I10 Cu6 Cu7 158.35(17) . 4_576 ?
I8 Cu6 Cu7 56.68(11) 4_576 4_576 ?
I7 Cu6 Cu7 57.70(11) 4_576 4_576 ?
Cu7' Cu6 Cu9 123.8(3) 4_576 . ?
I10 Cu6 Cu9 55.82(6) . . ?
I8 Cu6 Cu9 132.78(13) 4_576 . ?
I7 Cu6 Cu9 110.49(9) 4_576 . ?
Cu7 Cu6 Cu9 144.77(15) 4_576 . ?
Cu7' Cu6 I11 70.9(3) 4_576 . ?
I10 Cu6 I11 108.84(10) . . ?
I8 Cu6 I11 107.10(10) 4_576 . ?
I7 Cu6 I11 90.68(7) 4_576 . ?
Cu7 Cu6 I11 92.29(13) 4_576 . ?
Cu9 Cu6 I11 53.06(7) . . ?
Cu7' Cu7 Cu8' 100.7(7) . . ?
Cu7' Cu7 I8 81.2(5) . . ?
Cu8' Cu7 I8 175.6(4) . . ?
Cu7' Cu7 I7 80.8(5) . . ?
Cu8' Cu7 I7 69.2(3) . . ?
I8 Cu7 I7 115.15(17) . . ?
Cu7' Cu7 Cu8 107.2(6) . . ?
Cu8' Cu7 Cu8 34.4(3) . . ?
I8 Cu7 Cu8 141.2(2) . . ?
I7 Cu7 Cu8 103.59(17) . . ?
Cu7' Cu7 I9 57.6(5) . . ?
Cu8' Cu7 I9 70.1(3) . . ?
I8 Cu7 I9 108.03(16) . . ?
I7 Cu7 I9 112.82(18) . . ?
Cu8 Cu7 I9 54.33(12) . . ?
Cu7' Cu7 Cu6 58.4(5) . 4_575 ?
Cu8' Cu7 Cu6 127.0(4) . 4_575 ?
I8 Cu7 Cu6 57.37(11) . 4_575 ?
I7 Cu7 Cu6 60.16(11) . 4_575 ?
Cu8 Cu7 Cu6 158.2(2) . 4_575 ?
I9 Cu7 Cu6 115.78(19) . 4_575 ?
Cu7' Cu7 I6 168.5(6) . . ?
Cu8' Cu7 I6 68.8(3) . . ?
I8 Cu7 I6 108.95(18) . . ?
I7 Cu7 I6 98.89(15) . . ?
Cu8 Cu7 I6 61.59(13) . . ?
I9 Cu7 I6 112.82(15) . . ?
Cu6 Cu7 I6 131.35(19) 4_575 . ?
Cu7' Cu7 Cu5 119.7(6) . . ?
Cu8' Cu7 Cu5 31.0(3) . . ?
I8 Cu7 Cu5 150.4(2) . . ?
I7 Cu7 Cu5 54.89(10) . . ?
Cu8 Cu7 Cu5 56.91(12) . . ?
I9 Cu7 Cu5 101.16(16) . . ?
Cu6 Cu7 Cu5 113.46(17) 4_575 . ?
I6 Cu7 Cu5 53.22(10) . . ?
Cu7 Cu7' I9 100.7(7) . . ?
Cu7 Cu7' Cu6 100.0(6) . 4_575 ?
I9 Cu7' Cu6 158.7(7) . 4_575 ?
Cu7 Cu7' Cu8' 55.0(6) . . ?
I9 Cu7' Cu8' 71.3(3) . . ?
Cu6 Cu7' Cu8' 125.9(4) 4_575 . ?
Cu7 Cu7' I8 75.4(5) . . ?
I9 Cu7' I8 119.5(3) . . ?
Cu6 Cu7' I8 61.54(18) 4_575 . ?
Cu8' Cu7' I8 130.3(6) . . ?
Cu7 Cu7' I7 76.7(6) . . ?
I9 Cu7' I7 125.9(3) . . ?
Cu6 Cu7' I7 64.38(18) 4_575 . ?
Cu8' Cu7' I7 63.4(3) . . ?
I8 Cu7' I7 112.1(3) . . ?
Cu8' Cu8 Cu4 93.4(4) . . ?
Cu8' Cu8 I9 85.0(4) . . ?
Cu4 Cu8 I9 176.2(2) . . ?
Cu8' Cu8 Cu9 144.5(4) . . ?
Cu4 Cu8 Cu9 121.94(17) . . ?
I9 Cu8 Cu9 59.88(9) . . ?
Cu8' Cu8 I11 157.8(4) . . ?
Cu4 Cu8 I11 64.38(11) . . ?
I9 Cu8 I11 117.12(13) . . ?
Cu9 Cu8 I11 57.67(9) . . ?
Cu8' Cu8 Cu5 30.4(4) . . ?
Cu4 Cu8 Cu5 63.76(12) . . ?
I9 Cu8 Cu5 115.03(15) . . ?
Cu9 Cu8 Cu5 169.54(18) . . ?
I11 Cu8 Cu5 127.77(15) . . ?
Cu8' Cu8 I5 63.0(4) . . ?
Cu4 Cu8 I5 66.35(12) . . ?
I9 Cu8 I5 109.89(14) . . ?
Cu9 Cu8 I5 131.04(17) . . ?
I11 Cu8 I5 104.74(13) . . ?
Cu5 Cu8 I5 58.51(9) . . ?
Cu8' Cu8 Cu7 48.8(4) . . ?
Cu4 Cu8 Cu7 117.9(2) . . ?
I9 Cu8 Cu7 63.45(13) . . ?
Cu9 Cu8 Cu7 104.83(16) . . ?
I11 Cu8 Cu7 140.73(19) . . ?
Cu5 Cu8 Cu7 65.19(14) . . ?
I5 Cu8 Cu7 111.66(16) . . ?
Cu8' Cu8 I6 74.3(4) . . ?
Cu4 Cu8 I6 61.11(12) . . ?
I9 Cu8 I6 121.56(15) . . ?
Cu9 Cu8 I6 117.93(14) . . ?
I11 Cu8 I6 93.73(12) . . ?
Cu5 Cu8 I6 55.51(10) . . ?
I5 Cu8 I6 107.78(12) . . ?
Cu7 Cu8 I6 61.84(14) . . ?
Cu8 Cu8' Cu5 119.6(7) . . ?
Cu8 Cu8' Cu7 96.7(5) . . ?
Cu5 Cu8' Cu7 106.1(5) . . ?
Cu8 Cu8' I5 82.5(4) . . ?
Cu5 Cu8' I5 79.3(4) . . ?
Cu7 Cu8' I5 174.0(5) . . ?
Cu8 Cu8' Cu7' 102.2(5) . . ?
Cu5 Cu8' Cu7' 121.0(6) . . ?
Cu7 Cu8' Cu7' 24.2(3) . . ?
I5 Cu8' Cu7' 150.1(5) . . ?
Cu8 Cu8' I7 162.2(6) . . ?
Cu5 Cu8' I7 68.0(4) . . ?
Cu7 Cu8' I7 65.4(3) . . ?
I5 Cu8' I7 115.3(4) . . ?
Cu7' Cu8' I7 61.9(3) . . ?
Cu8 Cu8' I9 61.9(4) . . ?
Cu5 Cu8' I9 172.5(6) . . ?
Cu7 Cu8' I9 66.4(3) . . ?
I5 Cu8' I9 108.2(4) . . ?
Cu7' Cu8' I9 52.5(3) . . ?
I7 Cu8' I9 108.4(3) . . ?
Cu8 Cu8' Cu4 53.5(3) . . ?
Cu5 Cu8' Cu4 67.1(4) . . ?
Cu7 Cu8' Cu4 121.7(5) . . ?
I5 Cu8' Cu4 62.5(2) . . ?
Cu7' Cu8' Cu4 142.9(5) . . ?
I7 Cu8' Cu4 134.5(4) . . ?
I9 Cu8' Cu4 115.2(4) . . ?
Cu8 Cu8' I6 74.4(4) . . ?
Cu5 Cu8' I6 63.9(4) . . ?
Cu7 Cu8' I6 69.1(3) . . ?
I5 Cu8' I6 116.2(4) . . ?
Cu7' Cu8' I6 93.3(4) . . ?
I7 Cu8' I6 97.4(3) . . ?
I9 Cu8' I6 110.9(3) . . ?
Cu4 Cu8' I6 55.8(2) . . ?
I10 Cu9 I11 122.41(8) . . ?
I10 Cu9 I9 117.57(8) . . ?
I11 Cu9 I9 119.96(8) . . ?
I10 Cu9 Cu8 173.84(12) . . ?
I11 Cu9 Cu8 62.22(9) . . ?
I9 Cu9 Cu8 58.19(9) . . ?
I10 Cu9 Cu6 57.00(7) . . ?
I11 Cu9 Cu6 65.46(7) . . ?
I9 Cu9 Cu6 172.80(10) . . ?
Cu8 Cu9 Cu6 127.64(12) . . ?
N1 Co1 N4 165.4(4) . . ?
N1 Co1 N2 77.8(3) . . ?
N4 Co1 N2 91.8(4) . . ?
N1 Co1 N3 91.4(3) . . ?
N4 Co1 N3 78.8(3) . . ?
N2 Co1 N3 92.0(3) . . ?
N1 Co1 Cl1 96.9(3) . . ?
N4 Co1 Cl1 94.1(3) . . ?
N2 Co1 Cl1 95.2(3) . . ?
N3 Co1 Cl1 170.0(3) . . ?
N1 Co1 Cl2 96.1(3) . . ?
N4 Co1 Cl2 94.4(3) . . ?
N2 Co1 Cl2 173.8(3) . . ?
N3 Co1 Cl2 88.7(3) . . ?
Cl1 Co1 Cl2 84.86(10) . . ?
N5 Co2 N7 93.8(4) . . ?
N5 Co2 N8 168.0(4) . . ?
N7 Co2 N8 78.7(4) . . ?
N5 Co2 N6 77.7(4) . . ?
N7 Co2 N6 95.4(4) . . ?
N8 Co2 N6 93.6(4) . . ?
N5 Co2 Cl1 94.3(3) . . ?
N7 Co2 Cl1 93.1(3) . . ?
N8 Co2 Cl1 95.4(3) . . ?
N6 Co2 Cl1 168.7(3) . . ?
N5 Co2 Cl2 90.8(3) . . ?
N7 Co2 Cl2 175.0(3) . . ?
N8 Co2 Cl2 97.1(3) . . ?
N6 Co2 Cl2 87.4(3) . . ?
Cl1 Co2 Cl2 84.69(10) . . ?
Co1 Cl1 Co2 95.80(10) . . ?
Co2 Cl2 Co1 94.58(10) . . ?
C37 N1 C48 117.8(10) . . ?
C37 N1 Co1 128.0(8) . . ?
C48 N1 Co1 113.9(7) . . ?
C46 N2 C47 117.6(10) . . ?
C46 N2 Co1 129.6(8) . . ?
C47 N2 Co1 112.6(7) . . ?
C34 N3 C35 118.1(10) . . ?
C34 N3 Co1 128.7(8) . . ?
C35 N3 Co1 113.1(7) . . ?
C25 N4 C36 118.4(9) . . ?
C25 N4 Co1 128.9(8) . . ?
C36 N4 Co1 112.5(7) . . ?
C1 N5 C12 117.6(10) . . ?
C1 N5 Co2 129.3(8) . . ?
C12 N5 Co2 112.9(8) . . ?
C10 N6 C11 118.0(11) . . ?
C10 N6 Co2 128.7(9) . . ?
C11 N6 Co2 113.2(8) . . ?
C22 N7 C23 119.3(11) . . ?
C22 N7 Co2 127.8(9) . . ?
C23 N7 Co2 112.8(7) . . ?
C13 N8 C24 119.5(11) . . ?
C13 N8 Co2 128.4(9) . . ?
C24 N8 Co2 112.1(8) . . ?
N5 C1 C2 124.5(13) . . ?
N5 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 120.3(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.5(13) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 121.7(13) . . ?
C3 C4 C12 119.5(12) . . ?
C5 C4 C12 118.8(14) . . ?
C6 C5 C4 119.1(14) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 123.5(14) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C11 118.3(15) . . ?
C8 C7 C6 124.8(15) . . ?
C11 C7 C6 116.8(14) . . ?
C7 C8 C9 119.6(14) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.7(16) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N6 C10 C9 121.7(16) . . ?
N6 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N6 C11 C7 122.6(13) . . ?
N6 C11 C12 117.1(11) . . ?
C7 C11 C12 120.3(12) . . ?
N5 C12 C11 118.2(11) . . ?
N5 C12 C4 120.4(11) . . ?
C11 C12 C4 121.5(11) . . ?
N8 C13 C14 122.4(15) . . ?
N8 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 119.0(16) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 121.3(14) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 127.0(13) . . ?
C15 C16 C24 115.7(12) . . ?
C17 C16 C24 117.2(13) . . ?
C18 C17 C16 122.5(14) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 121.8(15) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C23 C19 C20 118.0(14) . . ?
C23 C19 C18 119.0(15) . . ?
C20 C19 C18 122.9(14) . . ?
C19 C20 C21 119.8(13) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.2(14) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
N7 C22 C21 122.5(14) . . ?
N7 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N7 C23 C19 122.1(12) . . ?
N7 C23 C24 116.4(10) . . ?
C19 C23 C24 121.5(12) . . ?
N8 C24 C23 120.0(10) . . ?
N8 C24 C16 122.1(11) . . ?
C23 C24 C16 117.9(11) . . ?
N4 C25 C26 123.3(12) . . ?
N4 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 119.9(12) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 118.7(11) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 124.5(11) . . ?
C27 C28 C36 118.0(11) . . ?
C29 C28 C36 117.5(11) . . ?
C30 C29 C28 123.1(11) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 120.3(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C35 119.6(11) . . ?
C30 C31 C32 124.8(11) . . ?
C35 C31 C32 115.5(11) . . ?
C33 C32 C31 120.7(11) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.2(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
N3 C34 C33 122.9(11) . . ?
N3 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N3 C35 C31 123.5(10) . . ?
N3 C35 C36 117.9(10) . . ?
C31 C35 C36 118.6(10) . . ?
N4 C36 C28 121.6(10) . . ?
N4 C36 C35 117.7(9) . . ?
C28 C36 C35 120.7(10) . . ?
N1 C37 C38 122.1(12) . . ?
N1 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 121.5(13) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 117.6(13) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C48 C40 C39 117.6(12) . . ?
C48 C40 C41 120.4(12) . . ?
C39 C40 C41 122.0(12) . . ?
C42 C41 C40 119.4(12) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 121.3(12) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 124.0(12) . . ?
C44 C43 C47 116.9(11) . . ?
C42 C43 C47 119.0(11) . . ?
C45 C44 C43 120.3(12) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.6(12) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N2 C46 C45 123.5(12) . . ?
N2 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
N2 C47 C43 122.0(10) . . ?
N2 C47 C48 118.1(10) . . ?
C43 C47 C48 120.0(10) . . ?
N1 C48 C40 123.4(11) . . ?
N1 C48 C47 116.9(9) . . ?
C40 C48 C47 119.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.997
_refine_diff_density_min         -2.658
_refine_diff_density_rms         0.261


