# Electronic Supplementary Material 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        'Yu Jie-Hui'
_publ_contact_author_email       JIEHUIYU@YAHOO.COM.CN

_publ_section_title              
;
A Novel Three-Dimensional Two-Fold Interpenetrated
Framework with Rare nov Net Based on Cu6I6 and Cu8I8 Cluster
;
loop_
_publ_author_name
'Yu Jie-Hui'
'Qin Hou'
'Jianing Xu'
'Ji-Qing Xu'
'Qing-Feng Yang'

# Attachment 'cif.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 713981'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H65 Cu14 I14 N11'
_chemical_formula_weight         3306.14

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           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   15.017(3)
_cell_length_b                   17.685(4)
_cell_length_c                   27.129(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7205(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       pillar
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6000
_exptl_absorpt_coefficient_mu    10.071
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_T_max  0.5000
_exptl_absorpt_process_details   ?

_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 R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49958
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8375
_reflns_number_gt                6390
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0352P)²+29.4850P] 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         8375
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Cu1 Cu 0.97792(16) 1.2500 0.91904(12) 0.0832(11) Uani 0.810(5) 2 d SP . .
Cu1' Cu 1.0766(8) 1.2500 0.9163(4) 0.082(4) Uiso 0.190(5) 2 d SP . .
Cu2 Cu 0.88065(7) 1.13117(5) 0.90426(4) 0.0425(2) Uani 1 1 d . . .
Cu3 Cu 1.06021(7) 1.13489(5) 0.85437(4) 0.0459(3) Uani 1 1 d . . .
Cu4 Cu 0.99387(12) 1.2500 0.78814(7) 0.0466(6) Uani 0.845(5) 2 d SP . .
Cu4' Cu 0.8989(8) 1.2500 0.8516(5) 0.071(4) Uiso 0.155(5) 2 d SP . .
Cu5 Cu 0.41445(11) 0.7500 0.73768(6) 0.0533(4) Uani 1 2 d S . .
Cu6 Cu 0.32646(6) 0.83004(5) 0.80649(4) 0.0402(2) Uani 1 1 d . . .
Cu7 Cu 0.46875(10) 0.7500 0.83107(6) 0.0507(4) Uani 1 2 d S . .
Cu8 Cu 0.47585(9) 0.7500 0.94409(5) 0.0396(3) Uani 1 2 d S . .
Cu9 Cu 0.62648(6) 0.82814(5) 0.96593(3) 0.0338(2) Uani 1 1 d . . .
Cu10 Cu 0.54180(10) 0.7500 1.03607(5) 0.0408(3) Uani 1 2 d S . .
I1 I 0.79374(5) 1.2500 0.93530(4) 0.0580(3) Uani 1 2 d S . .
I2 I 1.03621(3) 1.12134(3) 0.952176(19) 0.03473(12) Uani 1 1 d . . .
I3 I 0.90574(4) 1.12119(3) 0.80803(2) 0.04368(14) Uani 1 1 d . . .
I4 I 1.15623(5) 1.2500 0.82423(3) 0.04144(18) Uani 1 2 d S . .
I5 I 0.23529(5) 0.7500 0.74153(3) 0.04001(18) Uani 1 2 d S . .
I6 I 0.48327(3) 0.88037(3) 0.77800(2) 0.03889(13) Uani 1 1 d . . .
I7 I 0.32461(4) 0.7500 0.89345(2) 0.03391(16) Uani 1 2 d S . .
I8 I 0.61658(4) 0.7500 0.88120(2) 0.02970(15) Uani 1 2 d S . .
I9 I 0.47142(3) 0.87748(3) 0.998379(19) 0.03547(12) Uani 1 1 d . . .
I10 I 0.72647(4) 0.7500 1.02833(3) 0.03242(16) Uani 1 2 d S . .
N1 N 0.7040(4) 0.9219(3) 0.9458(2) 0.0286(13) Uani 1 1 d . . .
N2 N 0.8009(4) 1.0381(3) 0.9231(2) 0.0313(14) Uani 1 1 d . . .
N3 N 1.1470(4) 1.0433(3) 0.8377(2) 0.0345(14) Uani 1 1 d . . .
N4 N 1.2482(4) 0.9266(3) 0.8204(2) 0.0340(14) Uani 1 1 d . . .
N5 N 0.4584(5) 0.7500 0.6607(4) 0.033(2) Uani 1 2 d S . .
N6 N 0.5204(6) 0.7500 1.1121(3) 0.042(2) Uani 1 2 d S . .
N7 N 0.5076(6) 0.7500 1.2090(4) 0.050(3) Uani 1 2 d S . .
C1 C 0.6569(5) 0.9711(4) 0.9099(3) 0.0327(16) Uani 1 1 d . . .
H1A H 0.6010 0.9882 0.9240 0.039 Uiso 1 1 calc R . .
H1B H 0.6437 0.9426 0.8802 0.039 Uiso 1 1 calc R . .
C2 C 0.7151(5) 1.0396(4) 0.8969(3) 0.043(2) Uani 1 1 d . . .
H2A H 0.7259 1.0402 0.8617 0.052 Uiso 1 1 calc R . .
H2B H 0.6834 1.0856 0.9054 0.052 Uiso 1 1 calc R . .
C3 C 0.7893(5) 0.8974(4) 0.9237(3) 0.0356(17) Uani 1 1 d . . .
H3A H 0.7780 0.8676 0.8944 0.043 Uiso 1 1 calc R . .
H3B H 0.8218 0.8662 0.9470 0.043 Uiso 1 1 calc R . .
C4 C 0.8453(5) 0.9676(4) 0.9103(3) 0.0416(19) Uani 1 1 d . . .
H4A H 0.9020 0.9650 0.9273 0.050 Uiso 1 1 calc R . .
H4B H 0.8572 0.9672 0.8751 0.050 Uiso 1 1 calc R . .
C5 C 0.7242(5) 0.9675(4) 0.9907(3) 0.0335(16) Uani 1 1 d . . .
H5A H 0.7556 0.9364 1.0144 0.040 Uiso 1 1 calc R . .
H5B H 0.6690 0.9843 1.0057 0.040 Uiso 1 1 calc R . .
C6 C 0.7813(5) 1.0362(4) 0.9771(3) 0.0361(17) Uani 1 1 d . . .
H6A H 0.7502 1.0821 0.9864 0.043 Uiso 1 1 calc R . .
H6B H 0.8368 1.0344 0.9953 0.043 Uiso 1 1 calc R . .
C7 C 1.2309(5) 1.0481(5) 0.8651(4) 0.049(2) Uani 1 1 d . . .
H7A H 1.2182 1.0520 0.9001 0.059 Uiso 1 1 calc R . .
H7B H 1.2627 1.0934 0.8552 0.059 Uiso 1 1 calc R . .
C8 C 1.2903(5) 0.9780(5) 0.8557(3) 0.046(2) Uani 1 1 d . . .
H8A H 1.3475 0.9941 0.8429 0.055 Uiso 1 1 calc R . .
H8B H 1.3004 0.9516 0.8865 0.055 Uiso 1 1 calc R . .
C9 C 1.1703(6) 1.0371(5) 0.7842(3) 0.048(2) Uani 1 1 d . . .
H9A H 1.1997 1.0832 0.7736 0.058 Uiso 1 1 calc R . .
H9B H 1.1163 1.0313 0.7650 0.058 Uiso 1 1 calc R . .
C10 C 1.2314(6) 0.9701(4) 0.7749(3) 0.045(2) Uani 1 1 d . . .
H10A H 1.2045 0.9371 0.7505 0.055 Uiso 1 1 calc R . .
H10B H 1.2876 0.9880 0.7618 0.055 Uiso 1 1 calc R . .
C11 C 1.1019(5) 0.9712(4) 0.8508(3) 0.044(2) Uani 1 1 d . . .
H11A H 1.0473 0.9666 0.8319 0.053 Uiso 1 1 calc R . .
H11B H 1.0861 0.9721 0.8854 0.053 Uiso 1 1 calc R . .
C12 C 1.1613(5) 0.9022(4) 0.8406(3) 0.042(2) Uani 1 1 d . . .
H12A H 1.1706 0.8743 0.8710 0.051 Uiso 1 1 calc R . .
H12B H 1.1320 0.8690 0.8173 0.051 Uiso 1 1 calc R . .
C13 C 0.4677(6) 0.8128(5) 0.6419(3) 0.052(2) Uani 1 1 d . . .
H13 H 0.4549 0.8565 0.6595 0.062 Uiso 1 1 calc R . .
C14 C 0.4980(7) 0.8168(6) 0.5933(3) 0.059(2) Uani 1 1 d . . .
H14 H 0.5061 0.8633 0.5779 0.071 Uiso 1 1 calc R . .
C15 C 0.5155(9) 0.7500 0.5687(5) 0.053(3) Uani 1 2 d S . .
H15 H 0.5383 0.7500 0.5368 0.063 Uiso 1 2 calc SR . .
C16 C 0.6085(17) 0.7500 1.1422(10) 0.053(6) Uiso 0.50 2 d SP . .
C17 C 0.5983(18) 0.7500 1.1969(11) 0.056(7) Uiso 0.50 2 d SP . .
C18 C 0.4683(13) 0.8169(11) 1.1320(8) 0.061(5) Uiso 0.50 1 d P . .
C19 C 0.4601(12) 0.8177(10) 1.1903(7) 0.053(4) Uiso 0.50 1 d P . .
C20 C 0.5644(19) 0.8205(16) 1.1305(11) 0.102(8) Uiso 0.50 1 d P . .
C21 C 0.5630(19) 0.8199(16) 1.1886(11) 0.103(9) Uiso 0.50 1 d P . .
C22 C 0.423(2) 0.7500 1.1810(13) 0.073(9) Uiso 0.50 2 d SP . .
C23 C 0.430(2) 0.7500 1.1263(11) 0.063(7) Uiso 0.50 2 d SP . .


_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 Cu1' 1.484(12) . ?
Cu1 Cu4' 2.180(13) . ?
Cu1 Cu2 2.5905(17) . ?
Cu1 Cu2 2.5905(17) 7_585 ?
Cu1 I2 2.5983(14) 7_585 ?
Cu1 I2 2.5983(13) . ?
Cu1 I1 2.801(3) . ?
Cu1 Cu3 2.958(3) . ?
Cu1 Cu3 2.958(3) 7_585 ?
Cu1' I2 2.548(5) 7_585 ?
Cu1' I2 2.548(5) . ?
Cu1' Cu3 2.651(8) . ?
Cu1' Cu3 2.651(8) 7_585 ?
Cu1' I4 2.770(12) . ?
Cu2 N2 2.099(5) . ?
Cu2 Cu4' 2.555(8) . ?
Cu2 I1 2.6133(12) . ?
Cu2 I3 2.6435(14) . ?
Cu2 I2 2.6791(12) . ?
Cu2 Cu3 3.0178(16) . ?
Cu3 N3 2.128(6) . ?
Cu3 I4 2.6253(12) . ?
Cu3 I3 2.6497(13) . ?
Cu3 I2 2.6884(13) . ?
Cu3 Cu4 2.8923(17) . ?
Cu4 N7 2.146(10) 2_674 ?
Cu4 Cu4' 2.237(13) . ?
Cu4 I4 2.628(2) . ?
Cu4 I3 2.6892(12) . ?
Cu4 I3 2.6892(12) 7_585 ?
Cu4 Cu3 2.8923(17) 7_585 ?
Cu4' Cu2 2.555(8) 7_585 ?
Cu4' I3 2.569(6) . ?
Cu4' I3 2.569(6) 7_585 ?
Cu4' I1 2.765(13) . ?
Cu5 N5 2.189(10) . ?
Cu5 Cu7 2.662(2) . ?
Cu5 Cu6 2.6897(16) 7_575 ?
Cu5 Cu6 2.6897(16) . ?
Cu5 I5 2.6925(19) . ?
Cu5 I6 2.7532(11) . ?
Cu5 I6 2.7532(11) 7_575 ?
Cu6 N4 2.107(6) 1_455 ?
Cu6 I6 2.6335(12) . ?
Cu6 I5 2.6428(12) . ?
Cu6 Cu7 2.6484(15) . ?
Cu6 I7 2.7513(13) . ?
Cu6 Cu6 2.831(2) 7_575 ?
Cu7 I8 2.6034(16) . ?
Cu7 Cu6 2.6484(15) 7_575 ?
Cu7 I6 2.7270(11) 7_575 ?
Cu7 I6 2.7270(11) . ?
Cu7 I7 2.7475(18) . ?
Cu8 I7 2.6544(15) . ?
Cu8 Cu10 2.685(2) . ?
Cu8 I9 2.6937(10) . ?
Cu8 I9 2.6937(10) 7_575 ?
Cu8 I8 2.7162(16) . ?
Cu8 Cu9 2.7162(14) . ?
Cu8 Cu9 2.7162(14) 7_575 ?
Cu9 N1 2.099(6) . ?
Cu9 I9 2.6379(11) . ?
Cu9 I10 2.6513(11) . ?
Cu9 Cu10 2.6734(15) . ?
Cu9 I8 2.6863(12) . ?
Cu9 Cu9 2.7638(18) 7_575 ?
Cu10 N6 2.089(9) . ?
Cu10 Cu9 2.6734(15) 7_575 ?
Cu10 I9 2.6917(10) 7_575 ?
Cu10 I9 2.6917(10) . ?
Cu10 I10 2.7812(17) . ?
I1 Cu2 2.6133(12) 7_585 ?
I4 Cu3 2.6253(12) 7_585 ?
I5 Cu6 2.6428(12) 7_575 ?
I7 Cu6 2.7513(13) 7_575 ?
I8 Cu9 2.6863(12) 7_575 ?
I10 Cu9 2.6514(11) 7_575 ?
N1 C3 1.479(8) . ?
N1 C1 1.487(9) . ?
N1 C5 1.490(9) . ?
N2 C4 1.456(9) . ?
N2 C2 1.473(9) . ?
N2 C6 1.494(9) . ?
N3 C7 1.466(10) . ?
N3 C11 1.487(9) . ?
N3 C9 1.495(10) . ?
N4 C8 1.462(10) . ?
N4 C10 1.476(10) . ?
N4 C12 1.480(9) . ?
N4 Cu6 2.107(6) 1_655 ?
N5 C13 1.231(10) . ?
N5 C13 1.231(10) 7_575 ?
N6 C23 1.40(3) . ?
N6 C20 1.50(3) . ?
N6 C20 1.50(3) 7_575 ?
N6 C18 1.52(2) 7_575 ?
N6 C18 1.52(2) . ?
N6 C16 1.56(3) . ?
N7 C17 1.40(3) . ?
N7 C22 1.48(3) . ?
N7 C19 1.483(19) . ?
N7 C19 1.483(19) 7_575 ?
N7 C21 1.59(3) 7_575 ?
N7 C21 1.59(3) . ?
N7 Cu4 2.146(10) 2_675 ?
C1 C2 1.534(10) . ?
C3 C4 1.543(9) . ?
C5 C6 1.533(9) . ?
C7 C8 1.549(10) . ?
C9 C10 1.520(11) . ?
C11 C12 1.536(10) . ?
C13 C14 1.395(13) . ?
C14 C15 1.384(12) . ?
C15 C14 1.384(12) 7_575 ?
C16 C20 1.45(3) 7_575 ?
C16 C17 1.49(4) . ?
C16 C21 1.89(4) . ?
C16 C21 1.89(4) 7_575 ?
C17 C21 1.36(3) 7_575 ?
C18 C19 1.59(3) . ?
C20 C21 1.57(4) . ?
C22 C19 1.35(2) 7_575 ?
C22 C23 1.49(4) . ?
C22 C18 1.91(3) 7_575 ?
C23 C18 1.32(2) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1' Cu1 Cu4' 120.1(6) . . ?
Cu1' Cu1 Cu2 123.74(13) . . ?
Cu4' Cu1 Cu2 64.09(16) . . ?
Cu1' Cu1 Cu2 123.74(13) . 7_585 ?
Cu4' Cu1 Cu2 64.09(15) . 7_585 ?
Cu2 Cu1 Cu2 108.43(10) . 7_585 ?
Cu1' Cu1 I2 71.39(19) . 7_585 ?
Cu4' Cu1 I2 118.27(7) . 7_585 ?
Cu2 Cu1 I2 162.53(14) . 7_585 ?
Cu2 Cu1 I2 62.17(3) 7_585 7_585 ?
Cu1' Cu1 I2 71.39(19) . . ?
Cu4' Cu1 I2 118.27(7) . . ?
Cu2 Cu1 I2 62.17(3) . . ?
Cu2 Cu1 I2 162.53(14) 7_585 . ?
I2 Cu1 I2 122.25(10) 7_585 . ?
Cu1' Cu1 I1 173.8(5) . . ?
Cu4' Cu1 I1 66.1(3) . . ?
Cu2 Cu1 I1 57.83(5) . . ?
Cu2 Cu1 I1 57.83(5) 7_585 . ?
I2 Cu1 I1 106.15(7) 7_585 . ?
I2 Cu1 I1 106.15(7) . . ?
Cu1' Cu1 Cu3 63.5(3) . . ?
Cu4' Cu1 Cu3 74.3(2) . . ?
Cu2 Cu1 Cu3 65.51(5) . . ?
Cu2 Cu1 Cu3 134.59(12) 7_585 . ?
I2 Cu1 Cu3 131.84(11) 7_585 . ?
I2 Cu1 Cu3 57.44(4) . . ?
I1 Cu1 Cu3 120.40(6) . . ?
Cu1' Cu1 Cu3 63.5(3) . 7_585 ?
Cu4' Cu1 Cu3 74.3(3) . 7_585 ?
Cu2 Cu1 Cu3 134.59(12) . 7_585 ?
Cu2 Cu1 Cu3 65.51(5) 7_585 7_585 ?
I2 Cu1 Cu3 57.44(4) 7_585 7_585 ?
I2 Cu1 Cu3 131.84(11) . 7_585 ?
I1 Cu1 Cu3 120.40(6) . 7_585 ?
Cu3 Cu1 Cu3 86.98(10) . 7_585 ?
Cu1 Cu1' I2 75.1(3) . 7_585 ?
Cu1 Cu1' I2 75.1(3) . . ?
I2 Cu1' I2 126.5(5) 7_585 . ?
Cu1 Cu1' Cu3 86.5(4) . . ?
I2 Cu1' Cu3 154.9(5) 7_585 . ?
I2 Cu1' Cu3 62.24(8) . . ?
Cu1 Cu1' Cu3 86.5(4) . 7_585 ?
I2 Cu1' Cu3 62.24(8) 7_585 7_585 ?
I2 Cu1' Cu3 154.9(5) . 7_585 ?
Cu3 Cu1' Cu3 100.3(4) . 7_585 ?
Cu1 Cu1' I4 118.4(6) . . ?
I2 Cu1' I4 116.6(2) 7_585 . ?
I2 Cu1' I4 116.6(2) . . ?
Cu3 Cu1' I4 57.9(2) . . ?
Cu3 Cu1' I4 57.9(2) 7_585 . ?
N2 Cu2 Cu4' 147.4(3) . . ?
N2 Cu2 Cu1 156.94(19) . . ?
Cu4' Cu2 Cu1 50.1(3) . . ?
N2 Cu2 I1 105.50(16) . . ?
Cu4' Cu2 I1 64.7(3) . . ?
Cu1 Cu2 I1 65.13(6) . . ?
N2 Cu2 I3 105.65(18) . . ?
Cu4' Cu2 I3 59.2(2) . . ?
Cu1 Cu2 I3 97.28(8) . . ?
I1 Cu2 I3 116.31(5) . . ?
N2 Cu2 I2 109.15(17) . . ?
Cu4' Cu2 I2 103.4(3) . . ?
Cu1 Cu2 I2 59.06(5) . . ?
I1 Cu2 I2 109.35(4) . . ?
I3 Cu2 I2 110.52(4) . . ?
N2 Cu2 Cu3 129.51(16) . . ?
Cu4' Cu2 Cu3 68.6(3) . . ?
Cu1 Cu2 Cu3 63.12(7) . . ?
I1 Cu2 Cu3 124.98(4) . . ?
I3 Cu2 Cu3 55.34(3) . . ?
I2 Cu2 Cu3 55.94(3) . . ?
N3 Cu3 I4 100.80(17) . . ?
N3 Cu3 I3 111.44(17) . . ?
I4 Cu3 I3 113.83(4) . . ?
N3 Cu3 Cu1' 131.5(3) . . ?
I4 Cu3 Cu1' 63.3(2) . . ?
I3 Cu3 Cu1' 116.9(2) . . ?
N3 Cu3 I2 102.98(18) . . ?
I4 Cu3 I2 116.76(4) . . ?
I3 Cu3 I2 110.05(4) . . ?
Cu1' Cu3 I2 57.0(2) . . ?
N3 Cu3 Cu4 127.90(18) . . ?
I4 Cu3 Cu4 56.63(4) . . ?
I3 Cu3 Cu4 57.86(4) . . ?
Cu1' Cu3 Cu4 83.4(2) . . ?
I2 Cu3 Cu4 129.03(5) . . ?
N3 Cu3 Cu1 154.98(18) . . ?
I4 Cu3 Cu1 83.14(5) . . ?
I3 Cu3 Cu1 88.77(6) . . ?
Cu1' Cu3 Cu1 30.0(3) . . ?
I2 Cu3 Cu1 54.54(5) . . ?
Cu4 Cu3 Cu1 74.94(6) . . ?
N3 Cu3 Cu2 128.78(17) . . ?
I4 Cu3 Cu2 130.35(4) . . ?
I3 Cu3 Cu2 55.15(3) . . ?
Cu1' Cu3 Cu2 79.4(3) . . ?
I2 Cu3 Cu2 55.64(3) . . ?
Cu4 Cu3 Cu2 89.21(5) . . ?
Cu1 Cu3 Cu2 51.37(5) . . ?
N7 Cu4 Cu4' 139.8(4) 2_674 . ?
N7 Cu4 I4 112.4(3) 2_674 . ?
Cu4' Cu4 I4 107.7(3) . . ?
N7 Cu4 I3 101.29(14) 2_674 . ?
Cu4' Cu4 I3 62.07(10) . . ?
I4 Cu4 I3 112.45(4) . . ?
N7 Cu4 I3 101.29(14) 2_674 7_585 ?
Cu4' Cu4 I3 62.07(10) . 7_585 ?
I4 Cu4 I3 112.45(4) . 7_585 ?
I3 Cu4 I3 115.79(7) . 7_585 ?
N7 Cu4 Cu3 128.66(12) 2_674 7_585 ?
Cu4' Cu4 Cu3 75.0(2) . 7_585 ?
I4 Cu4 Cu3 56.55(4) . 7_585 ?
I3 Cu4 Cu3 129.87(7) . 7_585 ?
I3 Cu4 Cu3 56.54(3) 7_585 7_585 ?
N7 Cu4 Cu3 128.66(12) 2_674 . ?
Cu4' Cu4 Cu3 75.0(2) . . ?
I4 Cu4 Cu3 56.55(4) . . ?
I3 Cu4 Cu3 56.54(3) . . ?
I3 Cu4 Cu3 129.87(7) 7_585 . ?
Cu3 Cu4 Cu3 89.47(7) 7_585 . ?
Cu1 Cu4' Cu4 107.4(5) . . ?
Cu1 Cu4' Cu2 65.8(3) . 7_585 ?
Cu4 Cu4' Cu2 119.9(3) . 7_585 ?
Cu1 Cu4' Cu2 65.8(3) . . ?
Cu4 Cu4' Cu2 119.9(3) . . ?
Cu2 Cu4' Cu2 110.7(5) 7_585 . ?
Cu1 Cu4' I3 111.4(3) . . ?
Cu4 Cu4' I3 67.6(3) . . ?
Cu2 Cu4' I3 172.3(5) 7_585 . ?
Cu2 Cu4' I3 62.11(4) . . ?
Cu1 Cu4' I3 111.4(3) . 7_585 ?
Cu4 Cu4' I3 67.6(3) . 7_585 ?
Cu2 Cu4' I3 62.11(4) 7_585 7_585 ?
Cu2 Cu4' I3 172.3(5) . 7_585 ?
I3 Cu4' I3 124.9(5) . 7_585 ?
Cu1 Cu4' I1 67.8(4) . . ?
Cu4 Cu4' I1 175.2(6) . . ?
Cu2 Cu4' I1 58.7(3) 7_585 . ?
Cu2 Cu4' I1 58.7(3) . . ?
I3 Cu4' I1 113.6(3) . . ?
I3 Cu4' I1 113.6(3) 7_585 . ?
N5 Cu5 Cu7 144.6(2) . . ?
N5 Cu5 Cu6 144.08(9) . 7_575 ?
Cu7 Cu5 Cu6 59.33(5) . 7_575 ?
N5 Cu5 Cu6 144.08(9) . . ?
Cu7 Cu5 Cu6 59.33(5) . . ?
Cu6 Cu5 Cu6 63.51(6) 7_575 . ?
N5 Cu5 I5 109.8(2) . . ?
Cu7 Cu5 I5 105.62(6) . . ?
Cu6 Cu5 I5 58.82(4) 7_575 . ?
Cu6 Cu5 I5 58.82(4) . . ?
N5 Cu5 I6 105.41(10) . . ?
Cu7 Cu5 I6 60.45(3) . . ?
Cu6 Cu5 I6 110.45(6) 7_575 . ?
Cu6 Cu5 I6 57.86(3) . . ?
I5 Cu5 I6 111.08(4) . . ?
N5 Cu5 I6 105.41(10) . 7_575 ?
Cu7 Cu5 I6 60.45(3) . 7_575 ?
Cu6 Cu5 I6 57.86(3) 7_575 7_575 ?
Cu6 Cu5 I6 110.45(6) . 7_575 ?
I5 Cu5 I6 111.08(4) . 7_575 ?
I6 Cu5 I6 113.74(7) . 7_575 ?
N4 Cu6 I6 106.10(17) 1_455 . ?
N4 Cu6 I5 105.38(17) 1_455 . ?
I6 Cu6 I5 116.65(4) . . ?
N4 Cu6 Cu7 146.90(17) 1_455 . ?
I6 Cu6 Cu7 62.17(4) . . ?
I5 Cu6 Cu7 107.44(4) . . ?
N4 Cu6 Cu5 145.60(18) 1_455 . ?
I6 Cu6 Cu5 62.28(4) . . ?
I5 Cu6 Cu5 60.64(5) . . ?
Cu7 Cu6 Cu5 59.81(5) . . ?
N4 Cu6 I7 104.91(18) 1_455 . ?
I6 Cu6 I7 115.76(4) . . ?
I5 Cu6 I7 106.92(4) . . ?
Cu7 Cu6 I7 61.14(4) . . ?
Cu5 Cu6 I7 109.23(4) . . ?
N4 Cu6 Cu6 144.15(17) 1_455 7_575 ?
I6 Cu6 Cu6 109.75(2) . 7_575 ?
I5 Cu6 Cu6 57.61(2) . 7_575 ?
Cu7 Cu6 Cu6 57.69(3) . 7_575 ?
Cu5 Cu6 Cu6 58.25(3) . 7_575 ?
I7 Cu6 Cu6 59.04(2) . 7_575 ?
I8 Cu7 Cu6 145.04(4) . 7_575 ?
I8 Cu7 Cu6 145.04(4) . . ?
Cu6 Cu7 Cu6 64.62(5) 7_575 . ?
I8 Cu7 Cu5 139.33(8) . . ?
Cu6 Cu7 Cu5 60.86(5) 7_575 . ?
Cu6 Cu7 Cu5 60.86(5) . . ?
I8 Cu7 I6 101.98(4) . 7_575 ?
Cu6 Cu7 I6 58.65(3) 7_575 7_575 ?
Cu6 Cu7 I6 112.55(6) . 7_575 ?
Cu5 Cu7 I6 61.44(4) . 7_575 ?
I8 Cu7 I6 101.98(4) . . ?
Cu6 Cu7 I6 112.55(6) 7_575 . ?
Cu6 Cu7 I6 58.65(3) . . ?
Cu5 Cu7 I6 61.44(4) . . ?
I6 Cu7 I6 115.44(7) 7_575 . ?
I8 Cu7 I7 110.49(6) . . ?
Cu6 Cu7 I7 61.28(4) 7_575 . ?
Cu6 Cu7 I7 61.28(4) . . ?
Cu5 Cu7 I7 110.18(6) . . ?
I6 Cu7 I7 112.84(4) 7_575 . ?
I6 Cu7 I7 112.84(4) . . ?
I7 Cu8 Cu10 142.82(7) . . ?
I7 Cu8 I9 105.18(3) . . ?
Cu10 Cu8 I9 60.06(3) . . ?
I7 Cu8 I9 105.18(3) . 7_575 ?
Cu10 Cu8 I9 60.06(3) . 7_575 ?
I9 Cu8 I9 113.63(6) . 7_575 ?
I7 Cu8 I8 109.92(6) . . ?
Cu10 Cu8 I8 107.26(6) . . ?
I9 Cu8 I8 111.26(3) . . ?
I9 Cu8 I8 111.26(3) 7_575 . ?
I7 Cu8 Cu9 145.64(4) . . ?
Cu10 Cu8 Cu9 59.33(4) . . ?
I9 Cu8 Cu9 58.36(3) . . ?
I9 Cu8 Cu9 109.09(5) 7_575 . ?
I8 Cu8 Cu9 59.27(4) . . ?
I7 Cu8 Cu9 145.64(4) . 7_575 ?
Cu10 Cu8 Cu9 59.33(4) . 7_575 ?
I9 Cu8 Cu9 109.09(5) . 7_575 ?
I9 Cu8 Cu9 58.36(3) 7_575 7_575 ?
I8 Cu8 Cu9 59.27(4) . 7_575 ?
Cu9 Cu8 Cu9 61.16(5) . 7_575 ?
N1 Cu9 I9 108.39(15) . . ?
N1 Cu9 I10 105.28(16) . . ?
I9 Cu9 I10 117.34(4) . . ?
N1 Cu9 Cu10 149.05(17) . . ?
I9 Cu9 Cu10 60.90(3) . . ?
I10 Cu9 Cu10 62.97(4) . . ?
N1 Cu9 I8 102.38(16) . . ?
I9 Cu9 I8 114.01(4) . . ?
I10 Cu9 I8 108.03(4) . . ?
Cu10 Cu9 I8 108.47(4) . . ?
N1 Cu9 Cu8 143.85(16) . . ?
I9 Cu9 Cu8 60.39(3) . . ?
I10 Cu9 Cu8 110.23(4) . . ?
Cu10 Cu9 Cu8 59.74(5) . . ?
I8 Cu9 Cu8 60.36(4) . . ?
N1 Cu9 Cu9 142.19(15) . 7_575 ?
I9 Cu9 Cu9 109.31(2) . 7_575 ?
I10 Cu9 Cu9 58.59(2) . 7_575 ?
Cu10 Cu9 Cu9 58.87(3) . 7_575 ?
I8 Cu9 Cu9 59.04(2) . 7_575 ?
Cu8 Cu9 Cu9 59.42(2) . 7_575 ?
N6 Cu10 Cu9 140.95(15) . 7_575 ?
N6 Cu10 Cu9 140.95(15) . . ?
Cu9 Cu10 Cu9 62.25(5) 7_575 . ?
N6 Cu10 Cu8 149.5(3) . . ?
Cu9 Cu10 Cu8 60.92(4) 7_575 . ?
Cu9 Cu10 Cu8 60.92(4) . . ?
N6 Cu10 I9 108.35(13) . 7_575 ?
Cu9 Cu10 I9 58.90(3) 7_575 7_575 ?
Cu9 Cu10 I9 110.45(5) . 7_575 ?
Cu8 Cu10 I9 60.14(3) . 7_575 ?
N6 Cu10 I9 108.35(12) . . ?
Cu9 Cu10 I9 110.45(5) 7_575 . ?
Cu9 Cu10 I9 58.90(3) . . ?
Cu8 Cu10 I9 60.14(3) . . ?
I9 Cu10 I9 113.77(6) 7_575 . ?
N6 Cu10 I10 103.2(3) . . ?
Cu9 Cu10 I10 58.13(4) 7_575 . ?
Cu9 Cu10 I10 58.13(4) . . ?
Cu8 Cu10 I10 107.32(6) . . ?
I9 Cu10 I10 111.28(3) 7_575 . ?
I9 Cu10 I10 111.28(4) . . ?
Cu2 I1 Cu2 107.06(5) 7_585 . ?
Cu2 I1 Cu4' 56.65(8) 7_585 . ?
Cu2 I1 Cu4' 56.65(8) . . ?
Cu2 I1 Cu1 57.04(3) 7_585 . ?
Cu2 I1 Cu1 57.04(3) . . ?
Cu4' I1 Cu1 46.1(3) . . ?
Cu1' I2 Cu1 33.5(3) . . ?
Cu1' I2 Cu2 88.0(3) . . ?
Cu1 I2 Cu2 58.77(5) . . ?
Cu1' I2 Cu3 60.8(3) . . ?
Cu1 I2 Cu3 68.02(7) . . ?
Cu2 I2 Cu3 68.42(4) . . ?
Cu4' I3 Cu2 58.7(3) . . ?
Cu4' I3 Cu3 74.7(3) . . ?
Cu2 I3 Cu3 69.52(4) . . ?
Cu4' I3 Cu4 50.3(3) . . ?
Cu2 I3 Cu4 102.22(5) . . ?
Cu3 I3 Cu4 65.60(4) . . ?
Cu3 I4 Cu3 101.68(5) . 7_585 ?
Cu3 I4 Cu4 66.82(4) . . ?
Cu3 I4 Cu4 66.82(4) 7_585 . ?
Cu3 I4 Cu1' 58.79(11) . . ?
Cu3 I4 Cu1' 58.79(11) 7_585 . ?
Cu4 I4 Cu1' 86.3(3) . . ?
Cu6 I5 Cu6 64.77(5) . 7_575 ?
Cu6 I5 Cu5 60.54(4) . . ?
Cu6 I5 Cu5 60.54(4) 7_575 . ?
Cu6 I6 Cu7 59.19(4) . . ?
Cu6 I6 Cu5 59.86(4) . . ?
Cu7 I6 Cu5 58.11(4) . . ?
Cu8 I7 Cu7 69.19(5) . . ?
Cu8 I7 Cu6 115.80(4) . 7_575 ?
Cu7 I7 Cu6 57.59(3) . 7_575 ?
Cu8 I7 Cu6 115.80(4) . . ?
Cu7 I7 Cu6 57.59(3) . . ?
Cu6 I7 Cu6 61.93(4) 7_575 . ?
Cu7 I8 Cu9 119.62(4) . . ?
Cu7 I8 Cu9 119.62(4) . 7_575 ?
Cu9 I8 Cu9 61.92(4) . 7_575 ?
Cu7 I8 Cu8 70.40(5) . . ?
Cu9 I8 Cu8 60.36(3) . . ?
Cu9 I8 Cu8 60.36(3) 7_575 . ?
Cu9 I9 Cu10 60.20(4) . . ?
Cu9 I9 Cu8 61.25(4) . . ?
Cu10 I9 Cu8 59.80(4) . . ?
Cu9 I10 Cu9 62.83(4) 7_575 . ?
Cu9 I10 Cu10 58.90(3) 7_575 . ?
Cu9 I10 Cu10 58.90(3) . . ?
C3 N1 C1 108.6(6) . . ?
C3 N1 C5 108.2(5) . . ?
C1 N1 C5 108.4(5) . . ?
C3 N1 Cu9 110.8(4) . . ?
C1 N1 Cu9 111.6(4) . . ?
C5 N1 Cu9 109.1(4) . . ?
C4 N2 C2 107.5(6) . . ?
C4 N2 C6 107.9(6) . . ?
C2 N2 C6 107.5(6) . . ?
C4 N2 Cu2 110.6(4) . . ?
C2 N2 Cu2 111.5(4) . . ?
C6 N2 Cu2 111.6(4) . . ?
C7 N3 C11 108.6(6) . . ?
C7 N3 C9 107.2(6) . . ?
C11 N3 C9 106.0(6) . . ?
C7 N3 Cu3 111.9(5) . . ?
C11 N3 Cu3 108.8(4) . . ?
C9 N3 Cu3 113.9(4) . . ?
C8 N4 C10 107.3(6) . . ?
C8 N4 C12 108.7(6) . . ?
C10 N4 C12 108.1(6) . . ?
C8 N4 Cu6 112.3(4) . 1_655 ?
C10 N4 Cu6 111.5(5) . 1_655 ?
C12 N4 Cu6 108.8(4) . 1_655 ?
C13 N5 C13 128.9(12) . 7_575 ?
C13 N5 Cu5 115.5(6) . . ?
C13 N5 Cu5 115.5(6) 7_575 . ?
C23 N6 C20 109.5(14) . . ?
C23 N6 C20 109.5(14) . 7_575 ?
C20 N6 C20 113(2) . 7_575 ?
C23 N6 C18 53.7(9) . 7_575 ?
C20 N6 C18 139.4(16) . 7_575 ?
C20 N6 C18 57.2(13) 7_575 7_575 ?
C23 N6 C18 53.7(8) . . ?
C20 N6 C18 57.2(13) . . ?
C20 N6 C18 139.4(16) 7_575 . ?
C18 N6 C18 102.5(16) 7_575 . ?
C23 N6 C16 132.4(18) . . ?
C20 N6 C16 56.6(12) . . ?
C20 N6 C16 56.6(12) 7_575 . ?
C18 N6 C16 104.6(11) 7_575 . ?
C18 N6 C16 104.6(11) . . ?
C23 N6 Cu10 114.8(14) . . ?
C20 N6 Cu10 105.2(12) . . ?
C20 N6 Cu10 105.2(12) 7_575 . ?
C18 N6 Cu10 115.5(9) 7_575 . ?
C18 N6 Cu10 115.5(9) . . ?
C16 N6 Cu10 112.8(11) . . ?
C17 N7 C22 135.6(19) . . ?
C17 N7 C19 112.8(10) . . ?
C22 N7 C19 53.9(8) . . ?
C17 N7 C19 112.8(10) . 7_575 ?
C22 N7 C19 53.9(8) . 7_575 ?
C19 N7 C19 107.6(15) . 7_575 ?
C17 N7 C21 53.8(11) . 7_575 ?
C22 N7 C21 105.7(14) . 7_575 ?
C19 N7 C21 139.4(15) . 7_575 ?
C19 N7 C21 60.3(12) 7_575 7_575 ?
C17 N7 C21 53.8(11) . . ?
C22 N7 C21 105.7(14) . . ?
C19 N7 C21 60.3(12) . . ?
C19 N7 C21 139.4(15) 7_575 . ?
C21 N7 C21 102(2) 7_575 . ?
C17 N7 Cu4 104.1(13) . 2_675 ?
C22 N7 Cu4 120.3(14) . 2_675 ?
C19 N7 Cu4 109.8(9) . 2_675 ?
C19 N7 Cu4 109.8(9) 7_575 2_675 ?
C21 N7 Cu4 110.7(12) 7_575 2_675 ?
C21 N7 Cu4 110.7(12) . 2_675 ?
N1 C1 C2 109.9(5) . . ?
N2 C2 C1 111.9(6) . . ?
N1 C3 C4 109.4(6) . . ?
N2 C4 C3 112.5(6) . . ?
N1 C5 C6 110.3(6) . . ?
N2 C6 C5 111.3(6) . . ?
N3 C7 C8 111.3(6) . . ?
N4 C8 C7 110.9(6) . . ?
N3 C9 C10 111.0(6) . . ?
N4 C10 C9 111.8(6) . . ?
N3 C11 C12 111.9(6) . . ?
N4 C12 C11 110.3(6) . . ?
N5 C13 C14 118.5(9) . . ?
C15 C14 C13 118.3(9) . . ?
C14 C15 C14 117.4(12) 7_575 . ?
C20 C16 C17 99.8(18) 7_575 . ?
C20 C16 N6 59.7(15) 7_575 . ?
C17 C16 N6 116(2) . . ?
C20 C16 C21 123(2) 7_575 . ?
C17 C16 C21 45.7(11) . . ?
N6 C16 C21 92.4(14) . . ?
C20 C16 C21 54.3(15) 7_575 7_575 ?
C17 C16 C21 45.7(12) . 7_575 ?
N6 C16 C21 92.4(14) . 7_575 ?
C21 C16 C21 82(2) . 7_575 ?
C21 C17 N7 70.2(17) 7_575 . ?
C21 C17 C16 82.8(19) 7_575 . ?
N7 C17 C16 109(2) . . ?
N6 C18 C19 113.7(15) . . ?
N7 C19 C18 107.3(14) . . ?
N6 C20 C21 109(2) . . ?
C20 C21 N7 111(2) . . ?
C20 C21 C16 48.3(15) . . ?
N7 C21 C16 85.0(15) . . ?
C19 C22 N7 63.1(15) 7_575 . ?
C19 C22 C23 98.9(19) 7_575 . ?
N7 C22 C23 116(2) . . ?
C19 C22 C18 55.2(13) 7_575 7_575 ?
N7 C22 C18 92.8(16) . 7_575 ?
C23 C22 C18 43.7(11) . 7_575 ?
C18 C23 N6 67.6(15) 7_575 . ?
C18 C23 C22 85.2(18) 7_575 . ?
N6 C23 C22 110(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.193


