# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

_audit_creation_method           'Jana2006 Version : 21/10/2009'

# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
; ?
;
_journal_techeditor_code         ?
_journal_paper_category          ?
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name        'Ehsan Jalilian'
_publ_contact_author_address     
; ?
;
_publ_contact_author_email       ehsan@inorg.su.se
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
_publ_requested_category         ?

_publ_contact_letter             
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Title (type here to add)
;
_publ_section_title_footnote     .
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Ehsan Jalilian'
;
Inorganic Chemistry
Stockholm University
106 91 Stockholm
Sweden
;
;
? # footnote
;
'Sven Lidin'
;
Inorganic Chemistry
Stockholm University
106 91 Stockholm
Sweden
;
.

#=======================================================================

# 4. TEXT

_publ_section_synopsis           .
_publ_section_abstract           
;
(type here to add abstract)
;
_publ_section_comment            
;
(type here to add)
;
_publ_section_introduction       
; ?
;
_publ_section_experimental       
; ?
;
_publ_section_exptl_prep         
;
Tetraalkylammonium iodide, iodine and copper was mixed and heated in
hydroxyacetone under nitrogen flow. When the solution became pale yellow the
mixture was filtered while hot. The cooled solution produced transparent
cystals.
;
_publ_section_exptl_refinement   
;
The structures were solved by charge-flipping, that produced the I, Cu and A
positions, and a mayor part of the C positions. Subsequently the remaining C
positions were found using difference Fourier analysis. The hydrogen atoms
were located by geometrical methods. All non-hydrogen positions were refined
using full matrix least squares.Hydrogen positions were refined in a riding
model.
;
_publ_section_exptl_solution     
; ?
;
_publ_section_discussion         
; ?
;
_publ_section_acknowledgements   
;
Financial support from the Swedish Research Council is gratefully acknowledged
;
_publ_section_references         
;
Becker, P. J. & Coppens, P. (1974). <i>Acta Cryst.</i> A<b>30</b>, 129--153.

Brandenburg, K. (1999). <i>DIAMOND</i>. Version. 2.1c. Crystal Impact GbR,
Bonn, Germany.

Flack (1983). <i>Acta Cryst.</i> A<b>39</b>, 879.

Oszlanyi, G. & Suto, A. (2004). <i>Acta Crystallographica Section B-Structural
Science</i>,A <b>60</b>, p. 134--141.

Oxford Diffraction (2008). <i>CrysAlis CCD</i>. & <i>CrysAlis RED</i>. Version
1.71.32.15. Oxford Diffraction Ltd., Yarnton, England.

Petricek, V., Dusek, M. & Palatinus, L. (2000). <i>Jana2000</i>. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.
;
_publ_section_figure_captions    
;

;
_publ_section_table_legends      
; ?
;

#=======================================================================
data_(I) #t_methyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809516'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '3[Cu2 I3], 3(C4 H12 N)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C12 H36 Cu6 I9 N3'
_chemical_formula_weight         1745.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.0956(2)
_cell_length_b                   9.4197(2)
_cell_length_c                   24.9028(6)
_cell_angle_alpha                100.2178(19)
_cell_angle_beta                 94.2642(18)
_cell_angle_gamma                94.0046(18)
_cell_volume                     1857.07(8)
_cell_formula_units_Z            2

_cell_measurement_reflns_used    33849
_cell_measurement_theta_min      3.6208
_cell_measurement_theta_max      32.1753
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.1212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1560

_exptl_absorpt_coefficient_mu    10.863
_exptl_crystal_description       sheet
_exptl_crystal_size_max          0.6450
_exptl_crystal_size_mid          0.1080
_exptl_crystal_size_min          0.0386
_exptl_crystal_size_rad          0.1080
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   'RED 171.32.15'
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_T_max  0.722

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method       '\w scans at diffrent \f'

_diffrn_reflns_number            56560
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_full        29.83
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             11547
_reflns_number_gt                9846
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1360
_refine_ls_R_factor_all          0.0561
_refine_ls_wR_factor_ref         0.1385
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_goodness_of_fit_gt    2.07
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         11547
_refine_ls_number_parameters     647
_refine_ls_number_restraints     12
_refine_ls_number_constraints    144
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0472
_refine_ls_shift/su_mean         0.0025
_refine_diff_density_max         2.41
_refine_diff_density_min         -3.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.15911(17) 0.00482(14) -0.21073(6) Uani 0.0153(5) 2 1 d . . .
I2 I -0.19852(17) 0.43097(14) -0.24021(6) Uani 0.0160(5) 2 1 d . . .
I3 I 0.34156(17) 0.15037(14) -0.24740(6) Uani 0.0147(5) 2 1 d . . .
I4 I -0.13101(17) -0.51903(14) -0.41858(6) Uani 0.0162(5) 2 1 d . . .
I5 I 0.19236(17) 0.39848(14) -0.10479(6) Uani 0.0156(5) 2 1 d . . .
I6 I -0.31013(17) 0.30465(14) -0.08324(6) Uani 0.0155(5) 2 1 d . . .
I7 I -0.28811(18) -0.79573(14) -0.57331(6) Uani 0.0177(5) 2 1 d . . .
I8 I 0.27911(17) -0.04551(14) -0.10960(6) Uani 0.0165(5) 2 1 d . . .
I9 I -0.34678(17) -0.33545(15) -0.54350(6) Uani 0.0176(5) 2 1 d . . .
Cu1 Cu -0.3595(3) 0.2155(3) -0.20658(14) Uani 0.0271(11) 2 1 d . . .
Cu2 Cu 0.1216(3) 0.1230(3) -0.16870(13) Uani 0.0258(11) 2 1 d . . .
Cu3 Cu -0.5826(3) 0.1989(3) -0.13615(12) Uani 0.0247(11) 2 1 d . . .
Cu4 Cu -0.0900(4) 0.3229(3) -0.15638(12) Uani 0.0258(11) 2 1 d . . .
Cu5 Cu -0.3891(4) -0.5949(3) -0.49684(13) Uani 0.0340(12) 2 1 d . . .
Cu6 Cu -0.1281(4) -0.5378(3) -0.53603(13) Uani 0.0313(12) 2 1 d . . .
N1 N 0.7642(7) -0.2198(5) -0.0585(2) Uani 0.014(2) 2 1 d . . .
C11 C 0.7480(17) -0.2909(9) -0.1177(2) Uani 0.034(4) 2 1 d . . .
C12 C 0.7791(13) -0.0588(6) -0.0552(4) Uani 0.021(3) 2 1 d . . .
C13 C 0.6160(9) -0.2656(9) -0.0310(4) Uani 0.022(3) 2 1 d . . .
C14 C 0.9154(9) -0.2650(11) -0.0295(4) Uani 0.025(3) 2 1 d . . .
N2 N 0.3167(7) -0.3598(6) -0.2673(2) Uani 0.018(2) 2 1 d . . .
C21 C 0.3088(12) -0.4265(9) -0.2171(3) Uani 0.017(2) 2 1 d . . .
C22 C 0.4681(9) -0.2545(8) -0.2600(4) Uani 0.020(3) 2 1 d . . .
C23 C 0.3301(15) -0.4769(8) -0.3158(3) Uani 0.026(3) 2 1 d . . .
C24 C 0.1645(8) -0.2808(8) -0.2749(4) Uani 0.019(3) 2 1 d . . .
N3 N 0.1805(8) -0.0330(6) 0.3886(2) Uani 0.018(2) 2 1 d . . .
C31 C 0.1950(13) 0.1213(7) 0.3806(4) Uani 0.024(3) 2 1 d . . .
C32 C 0.1679(19) -0.0360(11) 0.4482(3) Uani 0.042(4) 2 1 d . . .
C33 C 0.0267(10) -0.1113(11) 0.3564(4) Uani 0.029(3) 2 1 d . . .
C34 C 0.3280(10) -0.1067(9) 0.3681(5) Uani 0.029(3) 2 1 d . . .
H111 H 0.858824 -0.283584 -0.132735 Uiso 0.0409 2 1 d . . .
H112 H 0.707527 -0.395104 -0.121174 Uiso 0.0409 2 1 d . . .
H113 H 0.666957 -0.241264 -0.138663 Uiso 0.0409 2 1 d . . .
H121 H 0.808593 -0.009822 -0.016298 Uiso 0.0249 2 1 d . . .
H122 H 0.867826 -0.031686 -0.078289 Uiso 0.0249 2 1 d . . .
H123 H 0.67064 -0.027449 -0.068841 Uiso 0.0249 2 1 d . . .
H131 H 0.641488 -0.240925 0.009687 Uiso 0.026 2 1 d . . .
H132 H 0.518719 -0.213971 -0.041947 Uiso 0.026 2 1 d . . .
H133 H 0.588929 -0.372457 -0.042283 Uiso 0.026 2 1 d . . .
H141 H 0.911886 -0.235574 0.010964 Uiso 0.0305 2 1 d . . .
H142 H 0.91744 -0.372552 -0.039094 Uiso 0.0305 2 1 d . . .
H143 H 1.017494 -0.217201 -0.041113 Uiso 0.0305 2 1 d . . .
H211 H 0.299713 -0.349193 -0.184562 Uiso 0.0198 2 1 d . . .
H212 H 0.209562 -0.498447 -0.221927 Uiso 0.0198 2 1 d . . .
H213 H 0.411978 -0.476468 -0.211338 Uiso 0.0198 2 1 d . . .
H221 H 0.567162 -0.301939 -0.247659 Uiso 0.0235 2 1 d . . .
H222 H 0.486373 -0.223442 -0.295635 Uiso 0.0235 2 1 d . . .
H223 H 0.451534 -0.167985 -0.231872 Uiso 0.0235 2 1 d . . .
H231 H 0.406675 -0.547996 -0.305138 Uiso 0.0309 2 1 d . . .
H232 H 0.217622 -0.527567 -0.328513 Uiso 0.0309 2 1 d . . .
H233 H 0.37494 -0.433228 -0.346106 Uiso 0.0309 2 1 d . . .
H241 H 0.15764 -0.204876 -0.241674 Uiso 0.0224 2 1 d . . .
H242 H 0.170981 -0.234033 -0.307772 Uiso 0.0224 2 1 d . . .
H243 H 0.063421 -0.350827 -0.280125 Uiso 0.0224 2 1 d . . .
H311 H 0.112614 0.176389 0.401907 Uiso 0.0285 2 1 d . . .
H312 H 0.309909 0.165972 0.393646 Uiso 0.0285 2 1 d . . .
H313 H 0.172201 0.124417 0.34079 Uiso 0.0285 2 1 d . . .
H321 H 0.063275 0.005859 0.459835 Uiso 0.0505 2 1 d . . .
H322 H 0.166402 -0.138216 0.454209 Uiso 0.0505 2 1 d . . .
H323 H 0.265805 0.022504 0.470267 Uiso 0.0505 2 1 d . . .
H331 H -0.061651 -0.042563 0.355159 Uiso 0.0348 2 1 d . . .
H332 H 0.052715 -0.150703 0.318228 Uiso 0.0348 2 1 d . . .
H333 H -0.013431 -0.192708 0.374246 Uiso 0.0348 2 1 d . . .
H341 H 0.411831 -0.107551 0.39956 Uiso 0.0353 2 1 d . . .
H342 H 0.291683 -0.208441 0.349638 Uiso 0.0353 2 1 d . . .
H343 H 0.378884 -0.053187 0.341257 Uiso 0.0353 2 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0144(8) 0.0131(7) 0.0188(9) 0.0028(6) 0.0012(7) 0.0036(6)
I2 I 0.0164(8) 0.0140(7) 0.0184(8) 0.0019(6) 0.0019(6) 0.0051(6)
I3 I 0.0146(8) 0.0143(7) 0.0159(8) 0.0020(6) 0.0016(6) 0.0037(6)
I4 I 0.0170(9) 0.0153(8) 0.0168(8) -0.0002(6) 0.0022(6) 0.0049(6)
I5 I 0.0163(9) 0.0149(8) 0.0162(8) 0.0032(6) 0.0008(7) 0.0034(6)
I6 I 0.0162(9) 0.0118(7) 0.0185(8) 0.0005(6) 0.0011(7) 0.0036(6)
I7 I 0.0210(9) 0.0138(8) 0.0185(8) 0.0023(6) 0.0028(7) 0.0023(6)
I8 I 0.0186(9) 0.0122(7) 0.0196(9) 0.0033(6) 0.0021(7) 0.0042(6)
I9 I 0.0176(9) 0.0158(8) 0.0200(9) 0.0041(6) 0.0018(7) 0.0041(6)
Cu1 Cu 0.0166(17) 0.0246(17) 0.043(2) 0.0014(14) 0.0005(15) 0.0152(16)
Cu2 Cu 0.0188(18) 0.0230(16) 0.036(2) -0.0021(13) -0.0064(15) 0.0109(14)
Cu3 Cu 0.0161(16) 0.0315(19) 0.0260(18) -0.0038(14) -0.0031(13) 0.0084(14)
Cu4 Cu 0.0215(18) 0.0306(17) 0.0260(18) -0.0011(14) -0.0049(15) 0.0116(15)
Cu5 Cu 0.028(2) 0.0345(19) 0.037(2) -0.0044(16) 0.0131(16) -0.0042(16)
Cu6 Cu 0.0228(18) 0.0298(19) 0.041(2) -0.0021(15) 0.0141(16) 0.0025(16)
N1 N 0.023(4) 0.012(3) 0.010(3) 0.008(3) 0.011(3) 0.002(2)
C11 C 0.076(9) 0.016(4) 0.011(4) 0.005(5) 0.014(5) 0.001(3)
C12 C 0.038(6) 0.012(3) 0.014(4) 0.001(4) 0.010(4) 0.005(3)
C13 C 0.032(5) 0.010(3) 0.024(5) 0.002(3) -0.001(4) 0.008(3)
C14 C 0.022(5) 0.025(4) 0.037(6) 0.010(4) 0.006(4) 0.021(4)
N2 N 0.022(4) 0.016(3) 0.015(3) 0.000(3) 0.000(3) 0.006(3)
C21 C 0.022(4) 0.019(4) 0.011(4) 0.003(3) 0.004(3) 0.007(3)
C22 C 0.014(4) 0.017(4) 0.026(5) -0.001(3) 0.004(4) 0.001(3)
C23 C 0.041(6) 0.020(4) 0.015(4) 0.004(4) 0.000(4) 0.000(3)
C24 C 0.016(4) 0.015(4) 0.029(5) 0.001(3) 0.009(4) 0.009(3)
N3 N 0.024(4) 0.012(3) 0.017(3) -0.002(3) -0.002(3) 0.006(3)
C31 C 0.025(5) 0.017(4) 0.030(5) 0.002(4) 0.006(4) 0.004(4)
C32 C 0.095(12) 0.016(4) 0.014(4) 0.003(6) -0.001(6) 0.005(4)
C33 C 0.017(5) 0.038(6) 0.029(5) 0.000(4) 0.002(4) -0.002(5)
C34 C 0.019(5) 0.013(4) 0.053(7) -0.003(3) -0.001(5) 0.002(4)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu2 . . 2.525(3) no
I1 Cu4 . . 3.056(3) no
I2 Cu1 . . 2.630(3) no
I2 Cu4 . . 2.602(3) no
I3 Cu1 . 1_655 2.544(3) no
I3 Cu2 . . 2.777(3) no
I3 Cu3 . 1_655 2.742(3) no
I4 Cu5 . . 2.714(3) no
I4 Cu6 . . 2.901(4) no
I4 Cu6 . 2_544 2.525(3) no
I5 Cu2 . . 2.791(3) no
I5 Cu3 . 1_655 2.763(3) no
I5 Cu4 . . 2.528(3) no
I6 Cu1 . . 3.026(4) no
I6 Cu3 . . 2.528(3) no
I6 Cu4 . . 2.660(3) no
I7 Cu5 . . 2.654(3) no
I7 Cu6 . . 2.651(3) no
I8 Cu2 . . 2.673(3) no
I8 Cu3 . 1_655 2.698(3) no
I9 Cu5 . . 2.897(4) no
I9 Cu5 . 2_444 2.523(4) no
I9 Cu6 . . 2.711(3) no
Cu1 Cu3 . . 2.625(4) no
Cu1 Cu4 . . 2.487(4) no
Cu2 Cu3 . 1_655 2.484(4) no
Cu2 Cu4 . . 2.626(4) no
Cu5 Cu6 . . 2.458(5) no
Cu6 Cu6 . 2_544 2.610(4) no
N1 C11 . . 1.500(8) no
N1 C12 . . 1.500(7) no
N1 C13 . . 1.500(10) no
N1 C14 . . 1.500(11) no
C11 H111 . . 1 no
C11 H112 . . 1 no
C11 H113 . . 1 no
C12 H121 . . 1 no
C12 H122 . . 1 no
C12 H123 . . 1 no
C13 H131 . . 1 no
C13 H132 . . 1 no
C13 H133 . . 1 no
C14 H141 . . 1 no
C14 H142 . . 1 no
C14 H143 . . 1 no
N2 C21 . . 1.500(10) no
N2 C22 . . 1.500(9) no
N2 C23 . . 1.500(9) no
N2 C24 . . 1.500(9) no
C21 H211 . . 1 no
C21 H212 . . 1 no
C21 H213 . . 1 no
C22 H221 . . 1 no
C22 H222 . . 1 no
C22 H223 . . 1 no
C23 H231 . . 1 no
C23 H232 . . 1 no
C23 H233 . . 1 no
C24 H241 . . 1 no
C24 H242 . . 1 no
C24 H243 . . 1 no
N3 C31 . . 1.500(9) no
N3 C32 . . 1.500(9) no
N3 C33 . . 1.500(10) no
N3 C34 . . 1.500(11) no
C31 H311 . . 1 no
C31 H312 . . 1 no
C31 H313 . . 1 no
C32 H321 . . 1 no
C32 H322 . . 1 no
C32 H323 . . 1 no
C33 H331 . . 1 no
C33 H332 . . 1 no
C33 H333 . . 1 no
C34 H341 . . 1 no
C34 H342 . . 1 no
C34 H343 . . 1 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 I1 I2 1_545 . . 161.35(4) no
I2 I1 I3 1_545 . 1_455 109.54(3) no
I2 I1 I3 1_545 . . 107.37(3) no
I2 I1 I5 1_545 . . 136.96(4) no
I2 I1 I6 1_545 . . 129.80(4) no
I2 I1 I8 1_545 . 1_455 84.78(3) no
I2 I1 I8 1_545 . . 81.13(3) no
I2 I1 Cu1 1_545 . . 138.97(7) no
I2 I1 Cu2 1_545 . 1_455 101.05(4) no
I2 I1 Cu2 1_545 . . 113.43(8) no
I2 I1 Cu3 1_545 . . 114.21(5) no
I2 I1 Cu3 1_545 . 1_655 108.98(5) no
I2 I1 Cu4 1_545 . . 161.04(7) no
I2 I1 I3 . . 1_455 60.67(3) no
I2 I1 I3 . . . 75.06(3) no
I2 I1 I5 . . . 59.85(3) no
I2 I1 I6 . . . 63.40(3) no
I2 I1 I8 . . 1_455 97.75(3) no
I2 I1 I8 . . . 114.29(4) no
I2 I1 Cu2 . . 1_455 75.92(4) no
I2 I1 Cu2 . . . 79.71(8) no
I2 I1 Cu3 . . . 68.34(5) no
I2 I1 Cu3 . . 1_655 83.39(5) no
I3 I1 I3 1_455 . . 132.60(4) no
I3 I1 I5 1_455 . . 109.61(4) no
I3 I1 I6 1_455 . . 66.53(3) no
I3 I1 I8 1_455 . 1_455 49.68(3) no
I3 I1 I8 1_455 . . 156.10(4) no
I3 I1 Cu2 1_455 . . 136.42(8) no
I3 I1 Cu3 1_455 . 1_655 141.20(5) no
I3 I1 Cu4 1_455 . . 81.51(6) no
I3 I1 I5 . . . 54.31(3) no
I3 I1 I6 . . . 109.13(4) no
I3 I1 I8 . . 1_455 162.05(4) no
I3 I1 I8 . . . 58.03(3) no
I3 I1 Cu1 . . . 111.18(8) no
I3 I1 Cu2 . . 1_455 150.84(4) no
I3 I1 Cu3 . . . 137.59(5) no
I3 I1 Cu4 . . . 72.58(6) no
I5 I1 I6 . . . 55.48(3) no
I5 I1 I8 . . 1_455 107.79(3) no
I5 I1 I8 . . . 55.91(3) no
I5 I1 Cu1 . . . 79.30(7) no
I5 I1 Cu2 . . 1_455 107.26(4) no
I5 I1 Cu3 . . . 88.21(4) no
I6 I1 I8 . . 1_455 53.53(3) no
I6 I1 I8 . . . 90.08(4) no
I6 I1 Cu1 . . . 46.25(8) no
I6 I1 Cu2 . . 1_455 53.75(3) no
I6 I1 Cu2 . . . 80.49(7) no
I6 I1 Cu3 . . 1_655 85.33(4) no
I8 I1 I8 1_455 . . 112.82(4) no
I8 I1 Cu1 1_455 . . 61.79(8) no
I8 I1 Cu2 1_455 . . 127.44(8) no
I8 I1 Cu3 1_455 . 1_655 130.83(5) no
I8 I1 Cu4 1_455 . . 91.60(7) no
I8 I1 Cu1 . . . 131.88(8) no
I8 I1 Cu2 . . 1_455 134.89(5) no
I8 I1 Cu3 . . . 120.06(5) no
I8 I1 Cu4 . . . 83.17(6) no
Cu1 I1 Cu2 . . . 106.00(10) no
Cu1 I1 Cu3 . . 1_655 110.85(8) no
Cu1 I1 Cu4 . . . 51.13(8) no
Cu2 I1 Cu2 1_455 . . 133.98(8) no
Cu2 I1 Cu3 1_455 . 1_655 138.95(5) no
Cu2 I1 Cu4 1_455 . . 82.69(7) no
Cu2 I1 Cu3 . . . 114.52(8) no
Cu2 I1 Cu4 . . . 55.16(9) no
Cu3 I1 Cu3 . . 1_655 119.46(5) no
Cu3 I1 Cu4 . . . 65.44(7) no
Cu3 I1 Cu4 1_655 . . 60.17(7) no
I1 I2 I1 . . 1_565 161.35(4) no
I1 I2 I3 . . 1_455 61.98(3) no
I1 I2 I3 . . . 53.88(3) no
I1 I2 I4 . . 1_565 114.09(4) no
I1 I2 I5 . . 1_455 82.59(3) no
I1 I2 I5 . . . 65.95(3) no
I1 I2 I6 . . . 57.62(3) no
I1 I2 I8 . . 1_565 121.20(3) no
I1 I2 I9 . . 2_454 103.06(3) no
I1 I2 Cu3 . . . 57.22(4) no
I1 I2 Cu3 . . 1_655 53.54(4) no
I1 I2 Cu4 . . . 45.77(7) no
I1 I2 I3 1_565 . 1_455 125.19(4) no
I1 I2 I3 1_565 . . 120.87(3) no
I1 I2 I4 1_565 . 1_565 81.75(3) no
I1 I2 I5 1_565 . 1_455 93.29(3) no
I1 I2 I5 1_565 . . 96.72(3) no
I1 I2 I6 1_565 . . 107.67(3) no
I1 I2 I9 1_565 . 2_454 95.19(3) no
I1 I2 Cu1 1_565 . . 140.19(8) no
I1 I2 Cu2 1_565 . . 131.66(4) no
I1 I2 Cu3 1_565 . . 117.28(5) no
I1 I2 Cu3 1_565 . 1_655 112.83(4) no
I1 I2 Cu4 1_565 . . 115.58(7) no
I3 I2 I3 1_455 . . 113.76(4) no
I3 I2 I4 1_455 . 1_565 105.91(4) no
I3 I2 I5 1_455 . . 115.50(4) no
I3 I2 I6 1_455 . . 64.99(3) no
I3 I2 I8 1_455 . 1_565 147.88(4) no
I3 I2 I9 1_455 . 2_454 63.64(3) no
I3 I2 Cu2 1_455 . . 93.77(5) no
I3 I2 Cu3 1_455 . 1_655 113.95(4) no
I3 I2 Cu4 1_455 . . 87.60(7) no
I3 I2 I4 . . 1_565 86.98(3) no
I3 I2 I5 . . 1_455 131.86(3) no
I3 I2 I5 . . . 50.13(3) no
I3 I2 I6 . . . 91.96(3) no
I3 I2 I8 . . 1_565 84.50(3) no
I3 I2 I9 . . 2_454 115.49(3) no
I3 I2 Cu1 . . . 90.28(7) no
I3 I2 Cu3 . . . 108.13(5) no
I3 I2 Cu4 . . . 59.70(7) no
I4 I2 I5 1_565 . 1_455 134.15(3) no
I4 I2 I5 1_565 . . 128.93(4) no
I4 I2 I6 1_565 . . 169.45(4) no
I4 I2 I8 1_565 . 1_565 101.04(3) no
I4 I2 Cu1 1_565 . . 127.56(8) no
I4 I2 Cu2 1_565 . . 116.98(5) no
I4 I2 Cu3 1_565 . . 140.03(5) no
I4 I2 Cu3 1_565 . 1_655 111.21(4) no
I4 I2 Cu4 1_565 . . 146.62(8) no
I5 I2 I5 1_455 . . 96.91(3) no
I5 I2 I8 1_455 . 1_565 105.43(3) no
I5 I2 I9 1_455 . 2_454 91.39(3) no
I5 I2 Cu2 1_455 . . 100.25(5) no
I5 I2 Cu3 1_455 . 1_655 112.61(4) no
I5 I2 Cu4 1_455 . . 75.81(7) no
I5 I2 I6 . . . 56.00(3) no
I5 I2 I8 . . 1_565 55.31(3) no
I5 I2 I9 . . 2_454 165.04(4) no
I5 I2 Cu1 . . . 84.54(8) no
I5 I2 Cu3 . . . 85.79(5) no
I6 I2 I8 . . 1_565 89.29(3) no
I6 I2 I9 . . 2_454 127.99(3) no
I6 I2 Cu2 . . . 60.49(5) no
I6 I2 Cu3 . . 1_655 70.06(4) no
I8 I2 I9 1_565 . 2_454 133.93(3) no
I8 I2 Cu1 1_565 . . 130.80(8) no
I8 I2 Cu2 1_565 . . 89.25(4) no
I8 I2 Cu3 1_565 . . 116.75(4) no
I8 I2 Cu3 1_565 . 1_655 70.66(3) no
I8 I2 Cu4 1_565 . . 79.13(7) no
I9 I2 Cu1 2_454 . . 92.07(7) no
I9 I2 Cu2 2_454 . . 130.18(4) no
I9 I2 Cu3 2_454 . . 96.74(4) no
I9 I2 Cu3 2_454 . 1_655 140.88(4) no
I9 I2 Cu4 2_454 . . 146.93(7) no
Cu1 I2 Cu2 . . . 64.17(8) no
Cu1 I2 Cu3 . . 1_655 83.58(8) no
Cu1 I2 Cu4 . . . 56.77(10) no
Cu2 I2 Cu3 . . . 77.88(6) no
Cu3 I2 Cu3 . . 1_655 93.99(5) no
Cu3 I2 Cu4 . . . 59.43(8) no
I1 I3 I1 . . 1_655 132.60(4) no
I1 I3 I2 . . . 51.05(3) no
I1 I3 I2 . . 1_655 159.10(4) no
I1 I3 I5 . . . 67.33(3) no
I1 I3 I6 . . 1_655 110.26(4) no
I1 I3 I7 . . 2_544 91.53(3) no
I1 I3 I8 . . . 59.79(3) no
I1 I3 I9 . . 2_554 113.01(3) no
I1 I3 Cu1 . . 1_655 143.74(9) no
I1 I3 Cu3 . . 1_655 85.27(7) no
I1 I3 Cu4 . . 1_655 141.56(5) no
I1 I3 C11 . . 1_565 123.41(11) no
I1 I3 I2 1_655 . . 163.76(4) no
I1 I3 I2 1_655 . 1_655 57.35(3) no
I1 I3 I5 1_655 . . 109.16(4) no
I1 I3 I6 1_655 . 1_655 54.04(3) no
I1 I3 I7 1_655 . 2_544 88.77(3) no
I1 I3 I8 1_655 . . 76.96(4) no
I1 I3 I9 1_655 . 2_554 106.87(4) no
I1 I3 Cu1 1_655 . . 153.09(5) no
I1 I3 Cu2 1_655 . . 114.44(8) no
I1 I3 Cu3 1_655 . 1_655 70.62(7) no
I1 I3 Cu4 1_655 . . 139.00(5) no
I2 I3 I2 . . 1_655 113.76(4) no
I2 I3 I5 . . . 55.66(3) no
I2 I3 I6 . . 1_655 109.97(3) no
I2 I3 I7 . . 2_544 107.35(3) no
I2 I3 I8 . . . 97.63(4) no
I2 I3 I9 . . 2_554 81.10(3) no
I2 I3 Cu1 . . 1_655 133.61(8) no
I2 I3 Cu2 . . . 59.33(7) no
I2 I3 Cu3 . . 1_655 95.46(7) no
I2 I3 Cu4 . . 1_655 127.98(4) no
I2 I3 I5 1_655 . . 92.41(3) no
I2 I3 I6 1_655 . 1_655 57.85(3) no
I2 I3 I7 1_655 . 2_544 108.02(4) no
I2 I3 I8 1_655 . . 115.83(4) no
I2 I3 I9 1_655 . 2_554 73.50(3) no
I2 I3 Cu1 1_655 . . 137.77(4) no
I2 I3 Cu2 1_655 . . 131.02(7) no
I2 I3 Cu3 1_655 . 1_655 82.02(7) no
I2 I3 Cu4 1_655 . . 119.38(5) no
I5 I3 I6 . . 1_655 55.73(3) no
I5 I3 I7 . . 2_544 158.21(4) no
I5 I3 I8 . . . 60.98(3) no
I5 I3 I9 . . 2_554 124.52(4) no
I5 I3 Cu1 . . . 56.49(4) no
I5 I3 Cu1 . . 1_655 87.73(8) no
I5 I3 Cu4 . . 1_655 82.61(4) no
I6 I3 I7 1_655 . 2_544 142.62(4) no
I6 I3 I8 1_655 . . 59.20(3) no
I6 I3 I9 1_655 . 2_554 130.69(3) no
I6 I3 Cu1 1_655 . . 110.35(4) no
I6 I3 Cu2 1_655 . . 78.32(7) no
I6 I3 Cu4 1_655 . . 88.30(4) no
I7 I3 I8 2_544 . . 113.79(4) no
I7 I3 I9 2_544 . 2_554 57.66(3) no
I7 I3 Cu1 2_544 . . 102.02(4) no
I7 I3 Cu1 2_544 . 1_655 113.53(8) no
I7 I3 Cu2 2_544 . . 120.47(7) no
I7 I3 Cu3 2_544 . 1_655 147.73(8) no
I7 I3 Cu4 2_544 . . 125.30(5) no
I7 I3 Cu4 2_544 . 1_655 118.83(5) no
I8 I3 I9 . . 2_554 169.91(3) no
I8 I3 Cu1 . . . 76.13(4) no
I8 I3 Cu1 . . 1_655 85.47(9) no
I8 I3 Cu4 . . . 68.97(5) no
I8 I3 Cu4 . . 1_655 85.20(5) no
I9 I3 Cu1 2_554 . . 99.67(4) no
I9 I3 Cu1 2_554 . 1_655 102.70(9) no
I9 I3 Cu2 2_554 . . 138.67(8) no
I9 I3 Cu3 2_554 . 1_655 151.18(7) no
I9 I3 Cu4 2_554 . . 110.64(5) no
I9 I3 Cu4 2_554 . 1_655 103.52(5) no
Cu1 I3 Cu1 . . 1_655 144.19(9) no
Cu1 I3 Cu3 . . 1_655 88.21(7) no
Cu1 I3 Cu4 . . 1_655 139.10(5) no
Cu1 I3 Cu2 1_655 . . 112.82(11) no
Cu1 I3 Cu3 1_655 . 1_655 59.40(10) no
Cu1 I3 Cu4 1_655 . . 121.04(9) no
Cu2 I3 Cu3 . . 1_655 53.49(9) no
Cu2 I3 Cu4 . . 1_655 109.85(8) no
Cu3 I3 Cu4 1_655 . . 68.57(8) no
Cu3 I3 Cu4 1_655 . 1_655 56.39(7) no
Cu4 I3 Cu4 . . 1_655 115.85(5) no
I2 I4 I7 1_545 . . 132.19(4) no
I2 I4 I7 1_545 . 2_444 91.24(3) no
I2 I4 I7 1_545 . 2_544 111.44(4) no
I2 I4 I9 1_545 . . 140.72(4) no
I2 I4 I9 1_545 . 2_444 87.34(4) no
I2 I4 I9 1_545 . 2_544 107.26(4) no
I2 I4 Cu5 1_545 . . 119.98(8) no
I2 I4 Cu5 1_545 . 2_444 111.28(5) no
I2 I4 Cu5 1_545 . 2_544 129.03(5) no
I2 I4 Cu6 1_545 . . 169.28(7) no
I2 I4 Cu6 1_545 . 2_444 91.53(4) no
I2 I4 Cu6 1_545 . 2_544 130.59(9) no
I4 I4 I7 2_544 . . 57.57(3) no
I4 I4 I7 2_544 . 2_444 106.23(3) no
I4 I4 I7 2_544 . 2_544 55.83(3) no
I4 I4 I9 2_544 . . 57.23(3) no
I4 I4 I9 2_544 . 2_444 110.89(4) no
I4 I4 I9 2_544 . 2_544 54.14(3) no
I4 I4 Cu5 2_544 . . 78.15(8) no
I4 I4 Cu5 2_544 . 2_444 88.18(5) no
I4 I4 Cu6 2_544 . 2_444 108.12(4) no
I7 I4 I7 . . 2_444 92.31(3) no
I7 I4 I7 . . 2_544 113.41(4) no
I7 I4 I9 . . . 61.64(3) no
I7 I4 I9 . . 2_444 61.05(3) no
I7 I4 I9 . . 2_544 82.19(3) no
I7 I4 Cu5 . . 2_444 65.66(5) no
I7 I4 Cu5 . . 2_544 85.74(5) no
I7 I4 Cu6 . . 2_444 73.24(4) no
I7 I4 Cu6 . . 2_544 84.40(8) no
I7 I4 I7 2_444 . 2_544 105.33(3) no
I7 I4 I9 2_444 . . 49.50(3) no
I7 I4 I9 2_444 . 2_444 48.50(3) no
I7 I4 I9 2_444 . 2_544 159.32(4) no
I7 I4 Cu5 2_444 . . 56.57(7) no
I7 I4 Cu5 2_444 . 2_544 124.60(5) no
I7 I4 Cu6 2_444 . . 88.61(7) no
I7 I4 Cu6 2_444 . 2_544 123.77(9) no
I7 I4 I9 2_544 . . 82.95(4) no
I7 I4 I9 2_544 . 2_444 149.56(5) no
I7 I4 I9 2_544 . 2_544 59.76(3) no
I7 I4 Cu5 2_544 . . 124.55(9) no
I7 I4 Cu5 2_544 . 2_444 111.69(5) no
I7 I4 Cu6 2_544 . . 78.88(7) no
I7 I4 Cu6 2_544 . 2_444 128.37(5) no
I9 I4 I9 . . 2_444 68.05(3) no
I9 I4 I9 . . 2_544 111.37(4) no
I9 I4 Cu5 . . 2_544 82.74(5) no
I9 I4 Cu6 . . 2_444 54.19(4) no
I9 I4 Cu6 . . 2_544 81.38(9) no
I9 I4 I9 2_444 . 2_544 139.05(4) no
I9 I4 Cu5 2_444 . 2_544 143.11(5) no
I9 I4 Cu6 2_444 . . 84.54(7) no
I9 I4 Cu6 2_444 . 2_544 141.54(9) no
I9 I4 Cu5 2_544 . . 117.78(8) no
I9 I4 Cu5 2_544 . 2_444 140.47(6) no
I9 I4 Cu6 2_544 . . 74.94(7) no
I9 I4 Cu6 2_544 . 2_444 155.29(4) no
Cu5 I4 Cu5 . . 2_544 110.38(9) no
Cu5 I4 Cu6 . . . 51.80(9) no
Cu5 I4 Cu6 . . 2_544 108.81(11) no
Cu5 I4 Cu5 2_444 . 2_544 115.92(6) no
Cu5 I4 Cu6 2_444 . . 65.56(8) no
Cu5 I4 Cu6 2_444 . 2_544 114.54(10) no
Cu5 I4 Cu6 2_544 . . 58.58(7) no
Cu5 I4 Cu6 2_544 . 2_444 136.90(6) no
Cu6 I4 Cu6 . . 2_444 83.72(7) no
Cu6 I4 Cu6 . . 2_544 57.02(9) no
Cu6 I4 Cu6 2_444 . 2_544 135.51(9) no
I1 I5 I2 . . . 54.20(3) no
I1 I5 I2 . . 1_655 103.21(3) no
I1 I5 I3 . . . 58.36(3) no
I1 I5 I6 . . . 55.06(3) no
I1 I5 I6 . . 1_655 113.20(4) no
I1 I5 I6 . . 2_565 143.13(4) no
I1 I5 I8 . . . 56.47(3) no
I1 I5 I8 . . 1_565 133.91(4) no
I1 I5 Cu1 . . 1_655 87.37(4) no
I1 I5 Cu3 . . 1_655 77.98(6) no
I1 I5 Cu4 . . 1_655 108.94(4) no
I2 I5 I2 . . 1_655 96.91(3) no
I2 I5 I3 . . . 74.21(3) no
I2 I5 I6 . . . 60.84(3) no
I2 I5 I6 . . 1_655 140.01(4) no
I2 I5 I6 . . 2_565 130.29(4) no
I2 I5 I8 . . . 109.33(4) no
I2 I5 I8 . . 1_565 79.78(3) no
I2 I5 Cu1 . . 1_655 101.92(5) no
I2 I5 Cu2 . . . 72.26(7) no
I2 I5 Cu3 . . 1_655 113.48(7) no
I2 I5 Cu4 . . 1_655 119.92(4) no
I2 I5 I3 1_655 . . 45.00(3) no
I2 I5 I6 1_655 . . 154.76(4) no
I2 I5 I6 1_655 . 1_655 45.46(3) no
I2 I5 I6 1_655 . 2_565 111.35(3) no
I2 I5 I8 1_655 . . 86.24(3) no
I2 I5 I8 1_655 . 1_565 77.58(3) no
I2 I5 Cu1 1_655 . . 117.68(5) no
I2 I5 Cu2 1_655 . . 84.60(7) no
I2 I5 Cu3 1_655 . 1_655 48.65(7) no
I2 I5 Cu4 1_655 . . 117.85(8) no
I3 I5 I6 . . . 112.71(4) no
I3 I5 I6 . . 1_655 68.58(3) no
I3 I5 I6 . . 2_565 152.22(4) no
I3 I5 I8 . . . 59.77(3) no
I3 I5 I8 . . 1_565 110.82(4) no
I3 I5 Cu1 . . . 79.13(4) no
I3 I5 Cu4 . . . 80.88(7) no
I3 I5 Cu4 . . 1_655 54.40(3) no
I6 I5 I6 . . 1_655 149.27(5) no
I6 I5 I6 . . 2_565 93.11(3) no
I6 I5 I8 . . . 90.17(4) no
I6 I5 I8 . . 1_565 107.40(4) no
I6 I5 Cu1 . . 1_655 142.28(5) no
I6 I5 Cu2 . . . 77.49(7) no
I6 I5 Cu3 . . 1_655 126.18(7) no
I6 I5 Cu4 . . 1_655 161.48(4) no
I6 I5 I6 1_655 . 2_565 84.03(3) no
I6 I5 I8 1_655 . . 63.27(3) no
I6 I5 I8 1_655 . 1_565 99.92(3) no
I6 I5 Cu1 1_655 . . 143.61(5) no
I6 I5 Cu2 1_655 . . 88.42(7) no
I6 I5 Cu4 1_655 . . 146.61(8) no
I6 I5 I8 2_565 . . 112.44(4) no
I6 I5 I8 2_565 . 1_565 68.24(3) no
I6 I5 Cu1 2_565 . . 128.41(5) no
I6 I5 Cu1 2_565 . 1_655 120.47(5) no
I6 I5 Cu2 2_565 . . 147.14(8) no
I6 I5 Cu3 2_565 . 1_655 115.93(7) no
I6 I5 Cu4 2_565 . . 126.84(8) no
I6 I5 Cu4 2_565 . 1_655 98.02(4) no
I8 I5 I8 . . 1_565 162.41(4) no
I8 I5 Cu1 . . . 86.43(4) no
I8 I5 Cu1 . . 1_655 62.68(5) no
I8 I5 Cu4 . . . 90.16(8) no
I8 I5 Cu4 . . 1_655 71.92(4) no
I8 I5 Cu1 1_565 . . 107.08(5) no
I8 I5 Cu1 1_565 . 1_655 101.22(5) no
I8 I5 Cu2 1_565 . . 144.61(8) no
I8 I5 Cu3 1_565 . 1_655 124.86(8) no
I8 I5 Cu4 1_565 . . 103.40(8) no
I8 I5 Cu4 1_565 . 1_655 90.51(4) no
Cu1 I5 Cu1 . . 1_655 110.93(5) no
Cu1 I5 Cu2 . . . 55.56(7) no
Cu1 I5 Cu3 . . 1_655 108.07(7) no
Cu1 I5 Cu4 . . 1_655 133.52(5) no
Cu1 I5 Cu2 1_655 . . 65.01(7) no
Cu1 I5 Cu4 1_655 . . 112.68(8) no
Cu2 I5 Cu3 . . 1_655 53.15(8) no
Cu2 I5 Cu4 . . . 58.93(9) no
Cu2 I5 Cu4 . . 1_655 85.20(7) no
Cu3 I5 Cu4 1_655 . . 111.14(9) no
Cu4 I5 Cu4 . . 1_655 135.10(8) no
I1 I6 I2 . . . 58.97(3) no
I1 I6 I3 . . 1_455 59.44(3) no
I1 I6 I5 . . 1_455 114.46(4) no
I1 I6 I5 . . . 69.46(3) no
I1 I6 I5 . . 2_565 149.25(4) no
I1 I6 I6 . . 2_465 167.32(4) no
I1 I6 I8 . . 1_455 77.39(3) no
I1 I6 I8 . . . 45.80(3) no
I1 I6 I8 . . 2_555 107.26(4) no
I1 I6 Cu2 . . 1_455 83.70(4) no
I1 I6 Cu3 . . . 77.26(7) no
I1 I6 Cu3 . . 1_655 52.84(3) no
I1 I6 Cu4 . . . 46.93(7) no
I2 I6 I3 . . 1_455 57.16(3) no
I2 I6 I5 . . 1_455 91.91(4) no
I2 I6 I5 . . . 63.15(3) no
I2 I6 I5 . . 2_565 127.53(4) no
I2 I6 I6 . . 2_465 120.99(3) no
I2 I6 I8 . . 1_455 110.72(4) no
I2 I6 I8 . . . 85.57(3) no
I2 I6 I8 . . 2_555 162.51(4) no
I2 I6 Cu2 . . 1_455 88.22(5) no
I2 I6 Cu2 . . . 60.94(5) no
I2 I6 Cu3 . . . 83.56(8) no
I2 I6 Cu3 . . 1_655 68.19(4) no
I3 I6 I5 1_455 . 1_455 55.69(3) no
I3 I6 I5 1_455 . . 114.87(4) no
I3 I6 I5 1_455 . 2_565 151.32(4) no
I3 I6 I6 1_455 . 2_465 109.04(3) no
I3 I6 I8 1_455 . 1_455 54.67(3) no
I3 I6 I8 1_455 . . 105.09(3) no
I3 I6 I8 1_455 . 2_555 127.81(3) no
I3 I6 Cu2 1_455 . . 89.52(5) no
I3 I6 Cu3 1_455 . 1_655 107.59(4) no
I3 I6 Cu4 1_455 . . 79.93(7) no
I5 I6 I5 1_455 . . 149.27(5) no
I5 I6 I5 1_455 . 2_565 95.97(3) no
I5 I6 I6 1_455 . 2_465 53.48(3) no
I5 I6 I8 1_455 . 1_455 59.15(3) no
I5 I6 I8 1_455 . . 157.20(3) no
I5 I6 I8 1_455 . 2_555 104.33(4) no
I5 I6 Cu1 1_455 . . 81.98(7) no
I5 I6 Cu2 1_455 . . 144.81(5) no
I5 I6 Cu3 1_455 . 1_655 159.79(5) no
I5 I6 Cu4 1_455 . . 124.23(8) no
I5 I6 I5 . . 2_565 86.89(3) no
I5 I6 I6 . . 2_465 122.68(3) no
I5 I6 I8 . . 1_455 144.05(4) no
I5 I6 I8 . . . 45.42(3) no
I5 I6 I8 . . 2_555 103.07(4) no
I5 I6 Cu1 . . . 86.13(7) no
I5 I6 Cu2 . . 1_455 147.85(5) no
I5 I6 Cu3 . . . 141.54(8) no
I5 I6 I8 2_565 . 1_455 117.72(4) no
I5 I6 I8 2_565 . . 103.53(3) no
I5 I6 I8 2_565 . 2_555 58.04(3) no
I5 I6 Cu1 2_565 . . 162.25(7) no
I5 I6 Cu2 2_565 . 1_455 123.96(5) no
I5 I6 Cu2 2_565 . . 118.00(5) no
I5 I6 Cu3 2_565 . . 130.59(8) no
I5 I6 Cu3 2_565 . 1_655 99.04(4) no
I5 I6 Cu4 2_565 . . 118.97(7) no
I6 I6 I8 2_465 . 1_455 91.59(3) no
I6 I6 I8 2_465 . . 144.59(3) no
I6 I6 I8 2_465 . 2_555 74.95(3) no
I6 I6 Cu1 2_465 . . 132.45(7) no
I6 I6 Cu2 2_465 . 1_455 83.63(4) no
I6 I6 Cu2 2_465 . . 159.12(4) no
I6 I6 Cu3 2_465 . . 90.08(7) no
I6 I6 Cu3 2_465 . 1_655 139.84(3) no
I6 I6 Cu4 2_465 . . 140.65(7) no
I8 I6 I8 1_455 . . 100.63(3) no
I8 I6 I8 1_455 . 2_555 73.47(3) no
I8 I6 Cu1 1_455 . . 76.42(6) no
I8 I6 Cu2 1_455 . . 107.35(5) no
I8 I6 Cu3 1_455 . 1_655 123.34(4) no
I8 I6 Cu4 1_455 . . 121.97(7) no
I8 I6 I8 . . 2_555 76.94(3) no
I8 I6 Cu1 . . . 82.90(6) no
I8 I6 Cu2 . . 1_455 123.12(4) no
I8 I6 Cu3 . . . 117.83(8) no
I8 I6 Cu4 . . . 54.91(7) no
I8 I6 Cu1 2_555 . . 139.61(7) no
I8 I6 Cu2 2_555 . 1_455 101.54(5) no
I8 I6 Cu2 2_555 . . 101.58(5) no
I8 I6 Cu3 2_555 . . 104.80(8) no
I8 I6 Cu3 2_555 . 1_655 95.10(4) no
I8 I6 Cu4 2_555 . . 130.55(8) no
Cu1 I6 Cu2 . . 1_455 61.73(7) no
Cu1 I6 Cu2 . . . 62.87(7) no
Cu1 I6 Cu3 . . . 55.55(9) no
Cu1 I6 Cu3 . . 1_655 79.59(7) no
Cu1 I6 Cu4 . . . 51.40(8) no
Cu2 I6 Cu2 1_455 . . 117.09(5) no
Cu2 I6 Cu3 1_455 . 1_655 136.43(5) no
Cu2 I6 Cu4 1_455 . . 113.03(8) no
Cu2 I6 Cu3 . . . 110.57(8) no
Cu3 I6 Cu3 . . 1_655 129.88(8) no
Cu3 I6 Cu4 . . . 106.93(10) no
I3 I7 I4 2_544 . . 167.31(4) no
I3 I7 I4 2_544 . 2_444 104.61(3) no
I3 I7 I4 2_544 . 2_544 106.36(4) no
I3 I7 I9 2_544 . 1_545 68.14(3) no
I3 I7 I9 2_544 . . 129.21(4) no
I3 I7 I9 2_544 . 2_444 131.49(4) no
I3 I7 I9 2_544 . 2_544 118.42(3) no
I3 I7 Cu5 2_544 . . 155.39(8) no
I3 I7 Cu5 2_544 . 2_444 132.19(5) no
I3 I7 Cu6 2_544 . . 135.29(9) no
I3 I7 Cu6 2_544 . 2_544 138.06(5) no
I4 I7 I4 . . 2_444 87.69(3) no
I4 I7 I4 . . 2_544 66.59(3) no
I4 I7 I9 . . 1_545 108.71(4) no
I4 I7 I9 . . . 57.49(3) no
I4 I7 I9 . . 2_444 59.84(3) no
I4 I7 I9 . . 2_544 48.96(3) no
I4 I7 Cu5 . . 2_444 59.82(4) no
I4 I7 I4 2_444 . 2_544 105.33(3) no
I4 I7 I9 2_444 . 1_545 119.52(3) no
I4 I7 I9 2_444 . . 48.52(3) no
I4 I7 I9 2_444 . 2_444 46.04(3) no
I4 I7 I9 2_444 . 2_544 132.97(3) no
I4 I7 Cu5 2_444 . . 51.04(7) no
I4 I7 Cu6 2_444 . . 84.73(8) no
I4 I7 Cu6 2_444 . 2_544 104.94(5) no
I4 I7 I9 2_544 . 1_545 134.92(4) no
I4 I7 I9 2_544 . . 59.20(3) no
I4 I7 I9 2_544 . 2_444 117.54(4) no
I4 I7 I9 2_544 . 2_544 46.74(3) no
I4 I7 Cu5 2_544 . . 86.34(8) no
I4 I7 Cu5 2_544 . 2_444 89.74(5) no
I9 I7 I9 1_545 . . 158.04(4) no
I9 I7 I9 1_545 . 2_444 92.49(4) no
I9 I7 I9 1_545 . 2_544 94.66(3) no
I9 I7 Cu5 1_545 . . 117.57(9) no
I9 I7 Cu5 1_545 . 2_444 128.26(5) no
I9 I7 Cu6 1_545 . . 143.85(9) no
I9 I7 Cu6 1_545 . 2_544 119.34(5) no
I9 I7 I9 . . 2_444 66.02(3) no
I9 I7 I9 . . 2_544 87.71(3) no
I9 I7 Cu6 . . 2_544 59.38(5) no
I9 I7 I9 2_444 . 2_544 106.72(3) no
I9 I7 Cu6 2_444 . . 86.40(8) no
I9 I7 Cu6 2_444 . 2_544 90.41(5) no
I9 I7 Cu5 2_544 . . 85.72(7) no
I9 I7 Cu5 2_544 . 2_444 105.51(4) no
I9 I7 Cu6 2_544 . . 51.75(7) no
Cu5 I7 Cu6 . . . 55.21(10) no
Cu5 I7 Cu6 . . 2_544 62.64(8) no
Cu5 I7 Cu6 2_444 . . 62.24(8) no
Cu5 I7 Cu6 2_444 . 2_544 78.54(5) no
I1 I8 I1 . . 1_655 112.82(4) no
I1 I8 I2 . . 1_545 56.43(3) no
I1 I8 I3 . . . 62.19(3) no
I1 I8 I5 . . 1_545 100.23(3) no
I1 I8 I5 . . . 67.62(3) no
I1 I8 I6 . . 1_655 117.99(4) no
I1 I8 I6 . . 2_555 127.11(4) no
I1 I8 I8 . . 2_655 153.89(4) no
I1 I8 Cu1 . . 1_655 93.95(5) no
I1 I8 Cu3 . . 1_655 87.84(7) no
I1 I8 Cu4 . . 1_655 113.04(4) no
I1 I8 I2 1_655 . 1_545 109.97(3) no
I1 I8 I3 1_655 . . 53.36(3) no
I1 I8 I5 1_655 . 1_545 103.90(3) no
I1 I8 I5 1_655 . . 92.82(3) no
I1 I8 I6 1_655 . . 133.78(3) no
I1 I8 I6 1_655 . 1_655 49.07(3) no
I1 I8 I6 1_655 . 2_555 117.66(3) no
I1 I8 I8 1_655 . 2_655 87.80(3) no
I1 I8 Cu2 1_655 . . 92.83(8) no
I1 I8 Cu3 1_655 . 1_655 53.78(7) no
I1 I8 Cu4 1_655 . . 108.56(5) no
I2 I8 I3 1_545 . . 94.37(3) no
I2 I8 I5 1_545 . . 123.98(4) no
I2 I8 I6 1_545 . . 88.78(2) no
I2 I8 I6 1_545 . 1_655 157.03(4) no
I2 I8 I6 1_545 . 2_555 91.41(3) no
I2 I8 I8 1_545 . 2_655 133.13(3) no
I2 I8 Cu1 1_545 . 1_655 119.19(5) no
I2 I8 Cu2 1_545 . . 87.35(6) no
I2 I8 Cu3 1_545 . 1_655 133.51(7) no
I2 I8 Cu4 1_545 . . 93.55(4) no
I2 I8 Cu4 1_545 . 1_655 136.21(4) no
I3 I8 I5 . . 1_545 127.68(4) no
I3 I8 I5 . . . 59.25(3) no
I3 I8 I6 . . . 84.40(3) no
I3 I8 I6 . . 1_655 66.14(3) no
I3 I8 I6 . . 2_555 170.68(4) no
I3 I8 I8 . . 2_655 128.85(3) no
I3 I8 Cu4 . . . 58.59(4) no
I3 I8 Cu4 . . 1_655 52.69(4) no
I5 I8 I5 1_545 . . 162.41(4) no
I5 I8 I6 1_545 . . 118.01(3) no
I5 I8 I6 1_545 . 1_655 138.90(4) no
I5 I8 I6 1_545 . 2_555 53.72(2) no
I5 I8 I8 1_545 . 2_655 89.46(3) no
I5 I8 Cu1 1_545 . 1_655 131.24(5) no
I5 I8 Cu2 1_545 . . 132.23(7) no
I5 I8 Cu3 1_545 . 1_655 157.48(8) no
I5 I8 Cu4 1_545 . . 134.54(4) no
I5 I8 Cu4 1_545 . 1_655 129.83(4) no
I5 I8 I6 . . 1_655 57.58(3) no
I5 I8 I6 . . 2_555 122.64(4) no
I5 I8 I8 . . 2_655 96.71(3) no
I5 I8 Cu1 . . 1_655 64.34(5) no
I5 I8 Cu4 . . 1_655 67.73(4) no
I6 I8 I6 . . 1_655 100.63(3) no
I6 I8 I6 . . 2_555 103.06(3) no
I6 I8 I8 . . 2_655 110.03(3) no
I6 I8 Cu1 . . 1_655 104.55(5) no
I6 I8 Cu3 . . 1_655 82.34(7) no
I6 I8 Cu4 . . 1_655 112.00(4) no
I6 I8 I6 1_655 . 2_555 106.53(3) no
I6 I8 I8 1_655 . 2_655 63.06(3) no
I6 I8 Cu2 1_655 . . 84.91(7) no
I6 I8 Cu4 1_655 . . 86.52(4) no
I6 I8 Cu1 2_555 . 1_655 138.67(5) no
I6 I8 Cu2 2_555 . . 147.74(8) no
I6 I8 Cu3 2_555 . 1_655 135.06(7) no
I6 I8 Cu4 2_555 . . 128.37(5) no
I6 I8 Cu4 2_555 . 1_655 118.51(4) no
I8 I8 Cu1 2_655 . 1_655 97.74(4) no
I8 I8 Cu2 2_655 . . 136.28(7) no
I8 I8 Cu3 2_655 . 1_655 92.33(7) no
I8 I8 Cu4 2_655 . . 122.25(4) no
I8 I8 Cu4 2_655 . 1_655 76.95(3) no
Cu1 I8 Cu2 1_655 . . 66.66(8) no
Cu1 I8 Cu4 1_655 . . 79.95(6) no
Cu2 I8 Cu3 . . 1_655 55.10(9) no
Cu2 I8 Cu4 . . 1_655 82.69(7) no
Cu3 I8 Cu4 1_655 . . 61.21(7) no
Cu4 I8 Cu4 . . 1_655 91.39(5) no
I2 I9 I4 2_454 . . 147.14(4) no
I2 I9 I4 2_454 . 2_444 48.23(3) no
I2 I9 I4 2_454 . 2_544 107.92(3) no
I2 I9 I7 2_454 . . 88.31(3) no
I2 I9 I7 2_454 . 1_565 83.40(3) no
I2 I9 I7 2_454 . 2_444 99.57(3) no
I2 I9 I7 2_454 . 2_544 150.84(3) no
I2 I9 I9 2_454 . 2_444 97.27(3) no
I2 I9 Cu5 2_454 . . 107.60(7) no
I2 I9 Cu5 2_454 . 2_444 83.75(8) no
I2 I9 Cu5 2_454 . 2_544 130.46(4) no
I2 I9 Cu6 2_454 . . 115.49(7) no
I2 I9 Cu6 2_454 . 2_444 83.48(4) no
I2 I9 Cu6 2_454 . 2_544 143.70(5) no
I3 I9 I4 2_554 . . 152.27(4) no
I3 I9 I4 2_554 . 2_444 89.41(3) no
I3 I9 I4 2_554 . 2_544 83.66(3) no
I3 I9 I7 2_554 . . 106.97(3) no
I3 I9 I7 2_554 . 1_565 54.19(2) no
I3 I9 I7 2_554 . 2_444 122.64(4) no
I3 I9 I7 2_554 . 2_544 109.99(3) no
I3 I9 I9 2_554 . 2_444 139.84(3) no
I3 I9 Cu5 2_554 . . 141.11(7) no
I3 I9 Cu5 2_554 . 2_444 123.04(9) no
I3 I9 Cu5 2_554 . 2_544 98.96(4) no
I3 I9 Cu6 2_554 . . 110.79(8) no
I3 I9 Cu6 2_554 . 2_444 122.40(5) no
I3 I9 Cu6 2_554 . 2_544 119.63(5) no
I4 I9 I4 . . 2_444 111.95(4) no
I4 I9 I4 . . 2_544 68.63(4) no
I4 I9 I7 . . . 60.88(3) no
I4 I9 I7 . . 1_565 129.45(4) no
I4 I9 I7 . . 2_444 84.46(4) no
I4 I9 I7 . . 2_544 50.32(3) no
I4 I9 I9 . . 2_444 57.79(3) no
I4 I9 Cu5 . . 2_444 82.42(9) no
I4 I9 Cu5 . . 2_544 54.51(4) no
I4 I9 Cu6 . . 2_444 83.27(5) no
I4 I9 I4 2_444 . 2_544 139.05(4) no
I4 I9 I7 2_444 . . 82.98(3) no
I4 I9 I7 2_444 . 1_565 105.93(4) no
I4 I9 I7 2_444 . 2_444 59.11(3) no
I4 I9 I7 2_444 . 2_544 160.55(4) no
I4 I9 I9 2_444 . 2_444 54.16(3) no
I4 I9 Cu5 2_444 . . 75.41(7) no
I4 I9 Cu5 2_444 . 2_544 155.82(5) no
I4 I9 Cu6 2_444 . . 118.09(7) no
I4 I9 Cu6 2_444 . 2_544 141.26(6) no
I4 I9 I7 2_544 . . 61.04(3) no
I4 I9 I7 2_544 . 1_565 102.33(4) no
I4 I9 I7 2_544 . 2_444 151.60(5) no
I4 I9 I7 2_544 . 2_544 48.86(3) no
I4 I9 I9 2_544 . 2_444 111.75(4) no
I4 I9 Cu5 2_544 . . 85.09(7) no
I4 I9 Cu5 2_544 . 2_444 142.73(9) no
I4 I9 Cu6 2_544 . 2_444 143.96(5) no
I7 I9 I7 . . 1_565 158.04(4) no
I7 I9 I7 . . 2_444 113.98(4) no
I7 I9 I7 . . 2_544 92.29(3) no
I7 I9 I9 . . 2_444 57.53(3) no
I7 I9 Cu5 . . 2_444 84.80(8) no
I7 I9 Cu5 . . 2_544 72.89(4) no
I7 I9 Cu6 . . 2_444 86.01(5) no
I7 I9 Cu6 . . 2_544 65.13(5) no
I7 I9 I7 1_565 . 2_444 87.51(3) no
I7 I9 I7 1_565 . 2_544 85.34(3) no
I7 I9 I9 1_565 . 2_444 143.69(4) no
I7 I9 Cu5 1_565 . . 164.40(7) no
I7 I9 Cu5 1_565 . 2_444 114.29(9) no
I7 I9 Cu5 1_565 . 2_544 97.28(4) no
I7 I9 Cu6 1_565 . . 133.85(8) no
I7 I9 Cu6 1_565 . 2_444 113.05(5) no
I7 I9 Cu6 1_565 . 2_544 111.80(5) no
I7 I9 I7 2_444 . 2_544 106.72(3) no
I7 I9 I9 2_444 . 2_444 56.45(3) no
I7 I9 Cu5 2_444 . . 79.87(7) no
I7 I9 Cu5 2_444 . 2_544 129.97(5) no
I7 I9 Cu6 2_444 . . 126.02(9) no
I7 I9 Cu6 2_444 . 2_544 113.36(6) no
I7 I9 I9 2_544 . 2_444 107.58(4) no
I7 I9 Cu5 2_544 . . 89.51(7) no
I7 I9 Cu5 2_544 . 2_444 125.34(8) no
I7 I9 Cu6 2_544 . . 57.22(6) no
I7 I9 Cu6 2_544 . 2_444 125.65(5) no
I9 I9 Cu5 2_444 . 2_544 108.95(5) no
I9 I9 Cu6 2_444 . . 78.55(8) no
I9 I9 Cu6 2_444 . 2_544 89.00(5) no
Cu5 I9 Cu5 . . 2_444 57.71(10) no
Cu5 I9 Cu5 . . 2_544 84.09(8) no
Cu5 I9 Cu6 . . . 51.87(10) no
Cu5 I9 Cu6 . . 2_444 58.93(8) no
Cu5 I9 Cu6 . . 2_544 65.90(8) no
Cu5 I9 Cu5 2_444 . 2_544 136.86(9) no
Cu5 I9 Cu6 2_444 . . 109.58(12) no
Cu5 I9 Cu6 2_444 . 2_544 115.84(10) no
Cu5 I9 Cu6 2_544 . 2_444 137.75(6) no
Cu6 I9 Cu6 . . 2_444 110.79(9) no
Cu6 I9 Cu6 2_444 . 2_544 116.71(7) no
I1 Cu1 I2 . . . 106.91(11) no
I1 Cu1 I3 . . 1_455 117.80(11) no
I1 Cu1 I3 . . . 44.11(6) no
I1 Cu1 I5 . . 1_455 139.42(12) no
I1 Cu1 I5 . . . 69.44(7) no
I1 Cu1 I6 . . . 94.63(11) no
I1 Cu1 I8 . . 1_455 88.87(9) no
I1 Cu1 Cu2 . . 1_455 117.98(11) no
I1 Cu1 Cu3 . . . 112.42(15) no
I1 Cu1 Cu4 . . 1_455 138.70(10) no
I1 Cu1 Cu4 . . . 73.05(11) no
I2 Cu1 I3 . . 1_455 115.94(13) no
I2 Cu1 I3 . . . 63.23(7) no
I2 Cu1 I5 . . 1_455 108.98(9) no
I2 Cu1 I5 . . . 63.92(6) no
I2 Cu1 I6 . . . 102.58(9) no
I2 Cu1 I8 . . 1_455 161.29(10) no
I2 Cu1 Cu2 . . 1_455 134.55(11) no
I2 Cu1 Cu2 . . . 80.84(9) no
I2 Cu1 Cu3 . . . 134.13(14) no
I2 Cu1 Cu4 . . 1_455 114.23(9) no
I2 Cu1 Cu4 . . . 61.05(10) no
I3 Cu1 I3 1_455 . . 144.19(10) no
I3 Cu1 I5 1_455 . 1_455 60.45(7) no
I3 Cu1 I5 1_455 . . 171.23(11) no
I3 Cu1 I6 1_455 . . 116.04(12) no
I3 Cu1 I8 1_455 . 1_455 62.28(7) no
I3 Cu1 Cu2 1_455 . . 153.78(11) no
I3 Cu1 Cu3 1_455 . . 64.07(10) no
I3 Cu1 Cu4 1_455 . . 168.47(15) no
I3 Cu1 I5 . . 1_455 155.29(6) no
I3 Cu1 I5 . . . 44.37(3) no
I3 Cu1 I6 . . . 97.94(7) no
I3 Cu1 I8 . . 1_455 130.31(7) no
I3 Cu1 Cu2 . . 1_455 162.08(8) no
I3 Cu1 Cu3 . . . 144.94(12) no
I3 Cu1 Cu4 . . 1_455 176.55(6) no
I3 Cu1 Cu4 . . . 46.23(9) no
I5 Cu1 I5 1_455 . . 110.93(6) no
I5 Cu1 I6 1_455 . . 59.60(6) no
I5 Cu1 I8 1_455 . 1_455 52.99(4) no
I5 Cu1 Cu2 1_455 . . 135.96(9) no
I5 Cu1 Cu4 1_455 . . 109.08(11) no
I5 Cu1 I6 . . . 56.77(5) no
I5 Cu1 I8 . . 1_455 114.73(7) no
I5 Cu1 Cu2 . . 1_455 138.11(9) no
I5 Cu1 Cu3 . . . 109.26(11) no
I5 Cu1 Cu4 . . 1_455 132.80(6) no
I6 Cu1 Cu2 . . 1_455 81.34(8) no
I6 Cu1 Cu2 . . . 76.40(8) no
I6 Cu1 Cu3 . . . 52.56(9) no
I6 Cu1 Cu4 . . 1_455 80.20(7) no
I6 Cu1 Cu4 . . . 56.69(10) no
I8 Cu1 Cu2 1_455 . . 108.40(9) no
I8 Cu1 Cu4 1_455 . 1_455 51.55(4) no
I8 Cu1 Cu4 1_455 . . 116.53(13) no
Cu2 Cu1 Cu2 1_455 . . 141.97(11) no
Cu2 Cu1 Cu4 1_455 . . 137.86(14) no
Cu2 Cu1 Cu3 . . . 119.86(13) no
Cu2 Cu1 Cu4 . . 1_455 154.57(9) no
Cu3 Cu1 Cu4 . . . 109.24(15) no
Cu4 Cu1 Cu4 1_455 . . 130.80(12) no
I1 Cu2 I1 . . 1_655 133.98(9) no
I1 Cu2 I2 . . . 67.01(7) no
I1 Cu2 I3 . . . 112.07(11) no
I1 Cu2 I5 . . . 127.50(12) no
I1 Cu2 I6 . . . 65.98(7) no
I1 Cu2 I6 . . 1_655 174.02(11) no
I1 Cu2 I8 . . . 111.57(12) no
I1 Cu2 Cu1 . . 1_655 142.80(11) no
I1 Cu2 Cu3 . . . 42.53(6) no
I1 Cu2 Cu3 . . 1_655 169.63(15) no
I1 Cu2 Cu4 . . . 72.74(10) no
I1 Cu2 I2 1_655 . . 127.94(7) no
I1 Cu2 I3 1_655 . . 41.23(5) no
I1 Cu2 I5 1_655 . . 96.96(7) no
I1 Cu2 I6 1_655 . . 159.50(6) no
I1 Cu2 I6 1_655 . 1_655 42.56(3) no
I1 Cu2 I8 1_655 . . 61.38(6) no
I1 Cu2 Cu1 1_655 . . 156.59(9) no
I1 Cu2 Cu3 1_655 . . 176.34(6) no
I1 Cu2 Cu4 1_655 . . 144.66(11) no
I2 Cu2 I3 . . . 88.82(9) no
I2 Cu2 I5 . . . 71.80(7) no
I2 Cu2 I6 . . . 58.57(4) no
I2 Cu2 I6 . . 1_655 118.94(6) no
I2 Cu2 I8 . . . 169.08(11) no
I2 Cu2 Cu1 . . . 34.99(5) no
I2 Cu2 Cu1 . . 1_655 108.09(8) no
I2 Cu2 Cu3 . . . 53.42(5) no
I2 Cu2 Cu3 . . 1_655 120.14(12) no
I3 Cu2 I5 . . . 97.86(10) no
I3 Cu2 I6 . . . 146.14(11) no
I3 Cu2 I6 . . 1_655 68.55(6) no
I3 Cu2 I8 . . . 101.47(10) no
I3 Cu2 Cu1 . . . 115.84(11) no
I3 Cu2 Cu3 . . . 138.57(10) no
I3 Cu2 Cu3 . . 1_655 62.53(10) no
I3 Cu2 Cu4 . . . 114.44(14) no
I5 Cu2 I6 . . . 65.33(7) no
I5 Cu2 I6 . . 1_655 57.49(6) no
I5 Cu2 I8 . . . 102.83(10) no
I5 Cu2 Cu1 . . . 90.55(9) no
I5 Cu2 Cu1 . . 1_655 80.22(8) no
I5 Cu2 Cu3 . . . 86.69(8) no
I5 Cu2 Cu3 . . 1_655 62.85(9) no
I5 Cu2 Cu4 . . . 55.55(8) no
I6 Cu2 I6 . . 1_655 117.09(6) no
I6 Cu2 I8 . . . 110.65(10) no
I6 Cu2 Cu1 . . 1_655 145.32(8) no
I6 Cu2 Cu3 . . 1_655 123.72(11) no
I6 Cu2 Cu1 1_655 . . 147.63(8) no
I6 Cu2 Cu1 1_655 . 1_655 36.93(5) no
I6 Cu2 Cu3 1_655 . . 140.77(6) no
I6 Cu2 Cu3 1_655 . 1_655 6.75(8) no
I6 Cu2 Cu4 1_655 . . 112.68(9) no
I8 Cu2 Cu1 . . . 138.21(12) no
I8 Cu2 Cu1 . . 1_655 79.74(8) no
I8 Cu2 Cu3 . . . 117.70(10) no
I8 Cu2 Cu3 . . 1_655 62.98(11) no
I8 Cu2 Cu4 . . . 139.36(15) no
Cu1 Cu2 Cu1 . . 1_655 141.97(11) no
Cu1 Cu2 Cu3 . . 1_655 151.64(13) no
Cu1 Cu2 Cu3 1_655 . . 160.37(9) no
Cu1 Cu2 Cu3 1_655 . 1_655 30.69(9) no
Cu1 Cu2 Cu4 1_655 . . 122.39(12) no
Cu3 Cu2 Cu3 . . 1_655 147.36(11) no
Cu3 Cu2 Cu4 1_655 . . 117.33(14) no
I1 Cu3 I1 1_455 . . 119.46(6) no
I1 Cu3 I2 1_455 . 1_455 43.07(3) no
I1 Cu3 I2 1_455 . . 123.08(7) no
I1 Cu3 I3 1_455 . 1_455 61.52(6) no
I1 Cu3 I5 1_455 . 1_455 69.23(6) no
I1 Cu3 I6 1_455 . 1_455 41.83(3) no
I1 Cu3 I6 1_455 . . 170.56(11) no
I1 Cu3 I8 1_455 . 1_455 59.44(6) no
I1 Cu3 Cu1 1_455 . . 117.52(10) no
I1 Cu3 Cu2 1_455 . . 142.40(6) no
I1 Cu3 Cu4 1_455 . . 151.78(8) no
I1 Cu3 I2 . . 1_455 130.69(7) no
I1 Cu3 I2 . . . 54.44(4) no
I1 Cu3 I3 . . 1_455 73.15(7) no
I1 Cu3 I5 . . 1_455 160.42(11) no
I1 Cu3 I6 . . 1_455 161.13(6) no
I1 Cu3 I6 . . . 68.46(7) no
I1 Cu3 I8 . . 1_455 96.39(9) no
I1 Cu3 Cu2 . . 1_455 124.47(11) no
I1 Cu3 Cu4 . . 1_455 148.54(8) no
I1 Cu3 Cu4 . . . 41.81(5) no
I2 Cu3 I6 1_455 . . 136.87(10) no
I2 Cu3 I8 1_455 . 1_455 100.67(7) no
I2 Cu3 Cu1 1_455 . . 103.92(11) no
I2 Cu3 Cu2 1_455 . . 141.02(7) no
I2 Cu3 Cu4 1_455 . . 125.49(8) no
I2 Cu3 I3 . . 1_455 63.84(7) no
I2 Cu3 I5 . . 1_455 105.98(9) no
I2 Cu3 I6 . . 1_455 132.40(7) no
I2 Cu3 I6 . . . 65.18(7) no
I2 Cu3 I8 . . 1_455 149.39(10) no
I2 Cu3 Cu2 . . 1_455 123.74(12) no
I2 Cu3 Cu2 . . . 48.70(4) no
I2 Cu3 Cu4 . . 1_455 113.67(8) no
I2 Cu3 Cu4 . . . 32.51(5) no
I3 Cu3 I5 1_455 . 1_455 99.38(10) no
I3 Cu3 I6 1_455 . 1_455 93.99(7) no
I3 Cu3 I6 1_455 . . 127.67(13) no
I3 Cu3 I8 1_455 . 1_455 101.73(9) no
I3 Cu3 Cu1 1_455 . . 56.53(9) no
I3 Cu3 Cu2 1_455 . 1_455 63.98(10) no
I3 Cu3 Cu2 1_455 . . 90.20(8) no
I3 Cu3 Cu4 1_455 . 1_455 75.65(8) no
I3 Cu3 Cu4 1_455 . . 90.39(9) no
I5 Cu3 Cu1 1_455 . . 126.99(15) no
I5 Cu3 Cu2 1_455 . 1_455 64.01(10) no
I5 Cu3 Cu2 1_455 . . 144.64(9) no
I5 Cu3 Cu4 1_455 . 1_455 32.69(5) no
I5 Cu3 Cu4 1_455 . . 122.17(10) no
I6 Cu3 I6 1_455 . . 129.88(9) no
I6 Cu3 I8 1_455 . 1_455 72.28(7) no
I6 Cu3 Cu1 1_455 . . 145.67(12) no
I6 Cu3 Cu2 1_455 . . 175.54(6) no
I6 Cu3 Cu4 1_455 . . 155.04(8) no
I6 Cu3 I8 . . 1_455 116.44(13) no
I6 Cu3 Cu1 . . . 71.89(10) no
I6 Cu3 Cu2 . . 1_455 166.62(15) no
I6 Cu3 Cu2 . . . 45.75(6) no
I6 Cu3 Cu4 . . 1_455 137.64(11) no
I8 Cu3 Cu1 1_455 . . 126.44(13) no
I8 Cu3 Cu2 1_455 . 1_455 61.92(10) no
I8 Cu3 Cu2 1_455 . . 108.35(9) no
I8 Cu3 Cu4 1_455 . 1_455 85.99(8) no
I8 Cu3 Cu4 1_455 . . 130.70(11) no
Cu1 Cu3 Cu2 . . 1_455 120.42(15) no
Cu1 Cu3 Cu4 . . 1_455 124.82(13) no
Cu2 Cu3 Cu4 . . 1_455 161.84(9) no
Cu4 Cu3 Cu4 1_455 . . 143.06(10) no
I1 Cu4 I2 . . . 96.62(9) no
I1 Cu4 I3 . . 1_455 61.35(5) no
I1 Cu4 I3 . . . 67.51(6) no
I1 Cu4 I5 . . 1_455 94.56(7) no
I1 Cu4 I5 . . . 116.99(11) no
I1 Cu4 I6 . . . 93.58(9) no
I1 Cu4 I8 . . 1_455 59.25(6) no
I1 Cu4 I8 . . . 59.20(6) no
I1 Cu4 Cu1 . . . 55.81(9) no
I1 Cu4 Cu1 . . 1_655 83.24(7) no
I1 Cu4 Cu2 . . . 52.10(8) no
I1 Cu4 Cu3 . . . 72.75(7) no
I1 Cu4 Cu3 . . 1_655 82.44(8) no
I2 Cu4 I3 . . 1_455 61.10(6) no
I2 Cu4 I3 . . . 90.67(9) no
I2 Cu4 I5 . . 1_455 79.78(7) no
I2 Cu4 I5 . . . 123.32(13) no
I2 Cu4 I6 . . . 114.27(12) no
I2 Cu4 I8 . . 1_455 102.52(8) no
I2 Cu4 I8 . . . 140.44(10) no
I2 Cu4 Cu1 . . . 62.18(11) no
I2 Cu4 Cu1 . . 1_655 102.11(9) no
I2 Cu4 Cu2 . . . 119.98(13) no
I2 Cu4 Cu3 . . . 88.07(9) no
I2 Cu4 Cu3 . . 1_655 122.28(11) no
I3 Cu4 I3 1_455 . . 115.85(6) no
I3 Cu4 I5 1_455 . 1_455 42.99(3) no
I3 Cu4 I5 1_455 . . 175.54(12) no
I3 Cu4 I6 1_455 . . 68.52(6) no
I3 Cu4 I8 1_455 . 1_455 42.11(3) no
I3 Cu4 I8 1_455 . . 118.01(6) no
I3 Cu4 Cu1 1_455 . 1_655 136.23(6) no
I3 Cu4 Cu2 1_455 . . 113.28(9) no
I3 Cu4 Cu3 1_455 . 1_655 143.27(7) no
I3 Cu4 I5 . . 1_455 158.74(6) no
I3 Cu4 I5 . . . 65.80(7) no
I3 Cu4 I6 . . . 150.82(11) no
I3 Cu4 I8 . . 1_455 126.12(6) no
I3 Cu4 I8 . . . 52.44(4) no
I3 Cu4 Cu1 . . . 110.49(11) no
I3 Cu4 Cu3 . . . 139.81(8) no
I5 Cu4 I5 1_455 . . 135.10(9) no
I5 Cu4 I8 1_455 . 1_455 40.35(3) no
I5 Cu4 I8 1_455 . . 128.84(6) no
I5 Cu4 Cu1 1_455 . . 48.27(9) no
I5 Cu4 Cu1 1_455 . 1_655 177.23(7) no
I5 Cu4 Cu2 1_455 . . 140.43(11) no
I5 Cu4 Cu3 1_455 . 1_655 157.91(8) no
I5 Cu4 I6 . . . 107.93(11) no
I5 Cu4 I8 . . 1_455 133.45(10) no
I5 Cu4 I8 . . . 59.26(7) no
I5 Cu4 Cu1 . . . 172.49(16) no
I5 Cu4 Cu1 . . 1_655 45.40(7) no
I5 Cu4 Cu2 . . . 65.52(10) no
I5 Cu4 Cu3 . . . 142.99(12) no
I6 Cu4 I8 . . . 99.12(9) no
I6 Cu4 Cu1 . . . 71.92(11) no
I6 Cu4 Cu1 . . 1_655 143.58(10) no
I6 Cu4 Cu2 . . . 117.02(14) no
I6 Cu4 Cu3 . . 1_655 123.41(11) no
I8 Cu4 I8 1_455 . . 91.39(5) no
I8 Cu4 Cu1 1_455 . . 42.68(10) no
I8 Cu4 Cu1 1_455 . 1_655 136.92(6) no
I8 Cu4 Cu2 1_455 . . 100.10(10) no
I8 Cu4 Cu3 1_455 . 1_655 124.15(8) no
I8 Cu4 Cu1 . . . 113.23(11) no
I8 Cu4 Cu1 . . 1_655 48.50(4) no
I8 Cu4 Cu3 . . . 110.37(8) no
Cu1 Cu4 Cu1 . . 1_655 130.80(11) no
Cu1 Cu4 Cu2 . . . 107.61(13) no
Cu1 Cu4 Cu3 . . 1_655 137.48(12) no
Cu1 Cu4 Cu3 1_655 . . 154.91(8) no
Cu2 Cu4 Cu3 . . . 118.47(12) no
Cu3 Cu4 Cu3 . . 1_655 143.06(10) no
I4 Cu5 I4 . . 2_444 149.08(10) no
I4 Cu5 I4 . . 2_544 69.62(7) no
I4 Cu5 I7 . . . 106.50(12) no
I4 Cu5 I7 . . 2_444 95.35(8) no
I4 Cu5 I9 . . . 95.41(10) no
I4 Cu5 I9 . . 2_444 111.61(13) no
I4 Cu5 Cu5 . . 2_444 117.14(13) no
I4 Cu5 Cu6 . . 1_455 141.26(10) no
I4 Cu5 Cu6 . . . 68.01(11) no
I4 Cu5 Cu6 . . 2_444 119.75(11) no
I4 Cu5 I4 2_444 . 2_544 115.92(7) no
I4 Cu5 I7 2_444 . . 102.09(9) no
I4 Cu5 I7 2_444 . 2_444 54.53(4) no
I4 Cu5 I9 2_444 . . 66.71(7) no
I4 Cu5 I9 2_444 . 2_444 64.36(8) no
I4 Cu5 I9 2_444 . 2_544 158.63(8) no
I4 Cu5 Cu6 2_444 . . 117.33(13) no
I4 Cu5 Cu6 2_444 . 2_544 142.42(10) no
I4 Cu5 I7 2_544 . 2_444 118.76(7) no
I4 Cu5 I9 2_544 . . 59.50(6) no
I4 Cu5 I9 2_544 . 2_444 177.32(11) no
I4 Cu5 I9 2_544 . 2_544 42.75(3) no
I4 Cu5 Cu5 2_544 . 2_444 113.48(12) no
I4 Cu5 Cu6 2_544 . 1_455 138.17(8) no
I4 Cu5 Cu6 2_544 . 2_444 145.08(9) no
I7 Cu5 I7 . . 2_444 155.55(11) no
I7 Cu5 I9 . . . 102.54(12) no
I7 Cu5 I9 . . 2_444 115.79(12) no
I7 Cu5 I9 . . 2_544 68.42(7) no
I7 Cu5 Cu5 . . 2_444 130.93(15) no
I7 Cu5 Cu6 . . 1_455 111.14(9) no
I7 Cu5 Cu6 . . . 62.32(10) no
I7 Cu5 Cu6 . . 2_444 132.11(10) no
I7 Cu5 Cu6 . . 2_544 83.79(9) no
I7 Cu5 I9 2_444 . . 63.79(7) no
I7 Cu5 I9 2_444 . 2_444 63.72(7) no
I7 Cu5 I9 2_444 . 2_544 130.35(6) no
I7 Cu5 Cu6 2_444 . 1_455 50.42(4) no
I7 Cu5 Cu6 2_444 . . 118.72(12) no
I7 Cu5 Cu6 2_444 . 2_544 110.15(7) no
I9 Cu5 I9 . . 2_444 122.29(13) no
I9 Cu5 I9 . . 2_544 95.91(8) no
I9 Cu5 Cu5 . . 2_444 54.02(10) no
I9 Cu5 Cu6 . . 1_455 85.27(8) no
I9 Cu5 Cu6 . . . 60.17(11) no
I9 Cu5 Cu6 . . 2_444 85.63(9) no
I9 Cu5 Cu6 . . 2_544 75.75(8) no
I9 Cu5 I9 2_444 . 2_544 136.86(11) no
I9 Cu5 Cu5 2_444 . 2_444 68.27(11) no
I9 Cu5 Cu6 2_444 . 1_455 42.17(7) no
I9 Cu5 Cu6 2_444 . . 177.48(17) no
I9 Cu5 Cu6 2_444 . 2_544 145.68(12) no
I9 Cu5 Cu5 2_544 . 2_444 144.26(11) no
I9 Cu5 Cu6 2_544 . 1_455 178.80(7) no
I9 Cu5 Cu6 2_544 . . 41.36(10) no
I9 Cu5 Cu6 2_544 . 2_444 158.65(8) no
Cu5 Cu5 Cu6 2_444 . . 114.19(17) no
Cu5 Cu5 Cu6 2_444 . 2_544 121.33(12) no
Cu6 Cu5 Cu6 1_455 . . 139.57(14) no
Cu6 Cu5 Cu6 1_455 . 2_544 158.21(9) no
Cu6 Cu5 N2 1_455 . 2_544 90.46(8) no
Cu6 Cu5 C22 1_455 . 2_544 80.43(9) no
Cu6 Cu5 C23 1_455 . 1_455 67.65(13) no
Cu6 Cu5 C23 1_455 . 2_544 88.37(15) no
Cu6 Cu5 C24 1_455 . 2_544 103.54(9) no
Cu6 Cu5 Cu6 . . 2_444 145.80(15) no
Cu6 Cu5 Cu6 2_444 . 2_544 142.88(9) no
I4 Cu6 I4 . . 2_444 96.28(8) no
I4 Cu6 I4 . . 2_544 122.98(11) no
I4 Cu6 I7 . . . 101.49(12) no
I4 Cu6 I7 . . 2_544 64.49(6) no
I4 Cu6 I9 . . . 95.40(10) no
I4 Cu6 I9 . . 2_444 60.02(6) no
I4 Cu6 I9 . . 2_544 66.82(7) no
I4 Cu6 Cu5 . . . 60.19(11) no
I4 Cu6 Cu5 . . 1_655 85.13(8) no
I4 Cu6 Cu5 . . 2_444 76.32(8) no
I4 Cu6 Cu5 . . 2_544 85.91(8) no
I4 Cu6 Cu6 . . 2_544 54.22(10) no
I4 Cu6 I4 2_444 . 2_544 135.51(11) no
I4 Cu6 I7 2_444 . . 69.63(7) no
I4 Cu6 I7 2_444 . 2_544 129.60(6) no
I4 Cu6 I9 2_444 . 2_444 42.54(3) no
I4 Cu6 I9 2_444 . 2_544 159.22(8) no
I4 Cu6 Cu5 2_444 . . 41.69(10) no
I4 Cu6 Cu5 2_444 . 1_655 178.59(7) no
I4 Cu6 Cu5 2_444 . 2_544 158.10(8) no
I4 Cu6 Cu6 2_444 . 2_544 144.24(12) no
I4 Cu6 I7 2_544 . . 115.94(12) no
I4 Cu6 I7 2_544 . 2_544 63.81(7) no
I4 Cu6 I9 2_544 . . 110.67(13) no
I4 Cu6 I9 2_544 . 2_444 176.84(11) no
I4 Cu6 I9 2_544 . 2_544 65.13(7) no
I4 Cu6 Cu5 2_544 . . 176.81(16) no
I4 Cu6 Cu5 2_544 . 1_655 43.21(7) no
I4 Cu6 Cu5 2_544 . 2_444 144.33(13) no
I4 Cu6 Cu6 2_544 . 2_544 68.76(11) no
I7 Cu6 I7 . . 2_544 155.26(12) no
I7 Cu6 I9 . . . 107.82(11) no
I7 Cu6 I9 . . 2_444 61.52(7) no
I7 Cu6 I9 . . 2_544 100.86(10) no
I7 Cu6 Cu5 . . . 62.46(10) no
I7 Cu6 Cu5 . . 1_655 110.17(9) no
I7 Cu6 Cu5 . . 2_444 84.52(9) no
I7 Cu6 Cu5 . . 2_544 131.41(11) no
I7 Cu6 Cu6 . . 2_544 130.12(15) no
I9 Cu6 I9 . . 2_444 69.21(7) no
I9 Cu6 I9 . . 2_544 148.91(10) no
I9 Cu6 Cu5 . . . 67.96(11) no
I9 Cu6 Cu5 . . 1_655 141.10(9) no
I9 Cu6 Cu5 . . 2_544 119.31(10) no
I9 Cu6 Cu6 . . 2_544 116.48(13) no
I9 Cu6 I9 2_444 . 2_544 116.71(8) no
I9 Cu6 Cu5 2_444 . 1_655 138.69(8) no
I9 Cu6 Cu5 2_444 . 2_544 145.91(9) no
I9 Cu6 Cu6 2_444 . 2_544 114.24(12) no
I9 Cu6 Cu5 2_544 . . 117.60(14) no
I9 Cu6 Cu5 2_544 . 2_444 143.11(10) no
Cu5 Cu6 Cu5 . . 1_655 139.57(14) no
Cu5 Cu6 Cu5 . . 2_544 146.10(14) no
Cu5 Cu6 Cu6 . . 2_544 114.42(16) no
Cu5 Cu6 Cu5 1_655 . 2_444 158.48(8) no
Cu5 Cu6 Cu5 2_444 . 2_544 142.88(9) no
Cu5 Cu6 Cu6 2_444 . 2_544 121.53(12) no
C11 N1 C12 . . . 108.4(6) no
C11 N1 C13 . . . 110.3(7) no
C11 N1 C14 . . . 110.0(7) no
C12 N1 C13 . . . 110.5(6) no
C12 N1 C14 . . . 110.0(6) no
C13 N1 C14 . . . 107.6(6) no
N1 C11 H111 . . . 109.4723 no
N1 C11 H112 . . . 109.4726 no
N1 C11 H113 . . . 109.4712 no
H111 C11 H112 . . . 109.4706 no
H111 C11 H113 . . . 109.4706 no
H112 C11 H113 . . . 109.4701 no
N1 C12 H121 . . . 109.4724 no
N1 C12 H122 . . . 109.4709 no
N1 C12 H123 . . . 109.4704 no
H121 C12 H122 . . . 109.471 no
H121 C12 H123 . . . 109.4714 no
H122 C12 H123 . . . 109.4712 no
N1 C13 H131 . . . 109.472 no
N1 C13 H132 . . . 109.471 no
N1 C13 H133 . . . 109.4713 no
H131 C13 H132 . . . 109.471 no
H131 C13 H133 . . . 109.4714 no
H132 C13 H133 . . . 109.4707 no
N1 C14 H141 . . . 109.4714 no
N1 C14 H142 . . . 109.4706 no
N1 C14 H143 . . . 109.4705 no
H141 C14 H142 . . . 109.4722 no
H141 C14 H143 . . . 109.4714 no
H142 C14 H143 . . . 109.4713 no
C21 N2 C22 . . . 108.9(6) no
C21 N2 C23 . . . 108.9(6) no
C21 N2 C24 . . . 109.4(6) no
C22 N2 C23 . . . 109.2(6) no
C22 N2 C24 . . . 109.2(5) no
C23 N2 C24 . . . 111.2(6) no
N2 C21 H211 . . . 109.4711 no
N2 C21 H212 . . . 109.471 no
N2 C21 H213 . . . 109.471 no
H211 C21 H212 . . . 109.4718 no
H211 C21 H213 . . . 109.4716 no
H212 C21 H213 . . . 109.4708 no
N2 C22 H221 . . . 109.4708 no
N2 C22 H222 . . . 109.4713 no
N2 C22 H223 . . . 109.4714 no
H221 C22 H222 . . . 109.4713 no
H221 C22 H223 . . . 109.4703 no
H222 C22 H223 . . . 109.4722 no
N2 C23 H231 . . . 109.4712 no
N2 C23 H232 . . . 109.4712 no
N2 C23 H233 . . . 109.4708 no
H231 C23 H232 . . . 109.4717 no
H231 C23 H233 . . . 109.4714 no
H232 C23 H233 . . . 109.471 no
N2 C24 H241 . . . 109.471 no
N2 C24 H242 . . . 109.4713 no
N2 C24 H243 . . . 109.4708 no
H241 C24 H242 . . . 109.4716 no
H241 C24 H243 . . . 109.4706 no
H242 C24 H243 . . . 109.4721 no
C31 N3 C32 . . . 109.1(6) no
C31 N3 C33 . . . 109.6(7) no
C31 N3 C34 . . . 109.5(7) no
C32 N3 C33 . . . 108.9(8) no
C32 N3 C34 . . . 111.4(8) no
N3 C31 H311 . . . 109.4708 no
N3 C31 H312 . . . 109.4705 no
N3 C31 H313 . . . 109.4714 no
H311 C31 H312 . . . 109.471 no
H311 C31 H313 . . . 109.4714 no
H312 C31 H313 . . . 109.4723 no
N3 C32 H321 . . . 109.471 no
N3 C32 H322 . . . 109.4715 no
N3 C32 H323 . . . 109.4709 no
H321 C32 H322 . . . 109.4706 no
H321 C32 H323 . . . 109.4717 no
H322 C32 H323 . . . 109.4715 no
N3 C33 H331 . . . 109.4715 no
N3 C33 H332 . . . 109.4713 no
N3 C33 H333 . . . 109.4704 no
H331 C33 H332 . . . 109.4723 no
H331 C33 H333 . . . 109.4703 no
H332 C33 H333 . . . 109.4715 no
N3 C34 H341 . . . 109.4716 no
N3 C34 H342 . . . 109.4718 no
N3 C34 H343 . . . 109.4711 no
H341 C34 H342 . . . 109.4719 no
H341 C34 H343 . . . 109.4708 no
H342 C34 H343 . . . 109.4701 no

#End==============================
data_(III) #t_Propyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809517'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H28 N, Cu3 I4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C12 H28 Cu3 I4 N1'
_chemical_formula_weight         884.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z
3 -x+1/2,y+1/2,-z+1/2
4 x,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z
7 x+1/2,-y+1/2,z+1/2
8 -x,y+1/2,z+1/2
_cell_length_a                   17.7014(4)
_cell_length_b                   11.4494(3)
_cell_length_c                   10.9541(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2220.07(14)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    5691
_cell_measurement_theta_min      3.7296
_cell_measurement_theta_max      29.9160
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.6458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1624

_exptl_absorpt_coefficient_mu    8.402
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.3010
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0514
_exptl_crystal_size_rad          0.0864
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_T_max  0.683

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method       '\w scans at diffrent \f'

_diffrn_reflns_number            14735
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3000
_reflns_number_gt                1968
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0819
_refine_ls_R_factor_all          0.0789
_refine_ls_wR_factor_ref         0.0946
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3000
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    56
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0158
_refine_ls_shift/su_mean         0.0016
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1400(200)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.21760(2) 0.68907(4) 0.45276(4) Uani 0.01958(12) 8 1 d . . .
I2 I -0.13177(3) 0.47313(4) 0.16471(4) Uani 0.02127(13) 8 1 d . . .
Cu1 Cu -0.23553(8) 0.64208(9) 0.19719(10) Uani 0.0460(4) 8 1 d . . .
Cu2 Cu -0.21808(11) 0.48854(16) 0.35963(16) Uani 0.0277(5) 8 0.5 d . . .
N1 N -0.0750(4) 0.25 0.75 Uani 0.017(2) 4 1 d . . .
C11 C -0.0229(4) 0.2718(6) 0.6418(6) Uani 0.0180(18) 8 1 d . . .
C12 C -0.0617(4) 0.3091(6) 0.5239(6) Uani 0.0217(19) 8 1 d . . .
C13 C -0.0024(4) 0.3089(7) 0.4205(7) Uani 0.032(2) 8 1 d . . .
C21 C -0.1275(4) 0.3541(5) 0.7728(6) Uani 0.0187(18) 8 1 d . . .
C22 C -0.0889(4) 0.4711(6) 0.7944(6) Uani 0.0213(19) 8 1 d . . .
C23 C -0.1491(4) 0.5663(6) 0.7997(7) Uani 0.027(2) 8 1 d . . .
H111 H 0.015998 0.331185 0.664713 Uiso 0.0217 8 1 d . . .
H112 H 0.008316 0.200629 0.626269 Uiso 0.0217 8 1 d . . .
H121 H -0.082663 0.389612 0.533757 Uiso 0.026 8 1 d . . .
H122 H -0.102862 0.252461 0.503775 Uiso 0.026 8 1 d . . .
H131 H 0.012207 0.226585 0.400954 Uiso 0.0382 8 1 d . . .
H132 H -0.024229 0.346659 0.346126 Uiso 0.0382 8 1 d . . .
H133 H 0.043355 0.353282 0.44736 Uiso 0.0382 8 1 d . . .
H211 H -0.163975 0.361426 0.703592 Uiso 0.0224 8 1 d . . .
H212 H -0.161714 0.336154 0.842983 Uiso 0.0224 8 1 d . . .
H221 H -0.053297 0.487643 0.725683 Uiso 0.0256 8 1 d . . .
H222 H -0.060869 0.468685 0.873568 Uiso 0.0256 8 1 d . . .
H231 H -0.124181 0.644594 0.803297 Uiso 0.0321 8 1 d . . .
H232 H -0.18163 0.561767 0.725126 Uiso 0.0321 8 1 d . . .
H233 H -0.181083 0.555022 0.874033 Uiso 0.0321 8 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0219(2) 0.0180(2) 0.0189(2) -0.00110(17) -0.00229(18) -0.00045(17)
I2 I 0.0196(2) 0.0178(2) 0.0264(2) 0.00120(17) 0.00126(18) -0.00015(18)
Cu1 Cu 0.0695(8) 0.0279(5) 0.0406(7) 0.0038(5) 0.0050(6) 0.0109(5)
Cu2 Cu 0.0397(10) 0.0199(8) 0.0235(9) -0.0057(8) 0.0015(7) 0.0006(7)
N1 N 0.016(4) 0.017(4) 0.018(4) 0 0 0.001(3)
C11 C 0.014(3) 0.023(3) 0.017(3) 0.001(3) 0.005(3) 0.000(3)
C12 C 0.026(3) 0.018(3) 0.021(4) -0.003(3) -0.004(3) 0.003(3)
C13 C 0.025(4) 0.047(5) 0.023(4) 0.000(4) -0.005(3) 0.007(4)
C21 C 0.017(3) 0.016(3) 0.024(4) 0.003(3) 0.002(3) -0.002(3)
C22 C 0.023(3) 0.020(3) 0.021(3) -0.002(3) 0.001(3) -0.006(3)
C23 C 0.027(4) 0.015(3) 0.038(4) -0.001(3) -0.007(3) -0.004(3)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . . 2.8684(12) no
I1 Cu1 . 4_565 2.5567(12) no
I1 Cu2 . . 2.5124(18) no
I1 Cu2 . 2_465 2.5441(18) no
I2 Cu1 . . 2.6911(13) no
I2 Cu1 . 2_465 2.7173(13) no
I2 Cu2 . . 2.6314(19) no
I2 Cu2 . 2_465 3.4374(19) no
Cu1 Cu1 . 2_465 3.2934(15) no
Cu1 Cu1 . 4_565 2.7287(15) no
Cu1 Cu2 . . 2.520(2) no
Cu1 Cu2 . 2_465 2.465(2) no
Cu2 Cu2 . 2_465 1.160(3) no
N1 C11 . . 1.523(8) no
N1 C21 . . 1.531(8) no
C11 C12 . . 1.523(9) no
C11 H111 . . 1 no
C11 H112 . . 1 no
C12 C13 . . 1.545(10) no
C12 H121 . . 1 no
C12 H122 . . 1 no
C13 H131 . . 1 no
C13 H132 . . 1 no
C13 H133 . . 1 no
C21 C22 . . 1.521(9) no
C21 H211 . . 1 no
C21 H212 . . 1 no
C22 C23 . . 1.526(10) no
C22 H221 . . 1 no
C22 H222 . . 1 no
C23 H231 . . 1 no
C23 H232 . . 1 no
C23 H233 . . 1 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 I1 I1 2_465 . 4_565 106.839(11) no
I1 I1 I2 2_465 . . 62.178(10) no
I1 I1 I2 2_465 . 2_465 56.831(9) no
I1 I1 I2 2_465 . 3_455 124.024(13) no
I1 I1 I2 2_465 . 4_565 161.606(14) no
I1 I1 Cu1 2_465 . . 77.90(2) no
I1 I1 Cu1 2_465 . 3_455 150.737(17) no
I1 I1 Cu1 2_465 . 4_565 134.36(3) no
I1 I1 Cu2 2_465 . 3_455 127.41(2) no
I1 I1 Cu2 2_465 . 4_565 135.11(2) no
I1 I1 Cu1 4_565 . 2_465 71.295(16) no
I1 I1 Cu1 4_565 . 3_455 55.447(14) no
I1 I1 Cu2 4_565 . . 83.48(4) no
I1 I1 Cu2 4_565 . 2_465 81.78(4) no
I2 I1 I2 . . 2_465 57.275(10) no
I2 I1 I2 . . 3_455 115.214(13) no
I2 I1 I2 . . 4_565 99.862(12) no
I2 I1 Cu1 . . 3_455 112.165(16) no
I2 I1 Cu1 . . 4_565 90.41(3) no
I2 I1 Cu2 . . 2_465 53.31(4) no
I2 I1 Cu2 . . 3_455 88.41(2) no
I2 I1 Cu2 . . 4_565 85.59(2) no
I2 I1 Cu1 3_455 . . 77.65(3) no
I2 I1 Cu1 3_455 . 2_465 108.036(18) no
I2 I1 Cu2 3_455 . . 123.71(4) no
I2 I1 Cu2 3_455 . 2_465 101.68(4) no
I2 I1 Cu1 4_565 . . 85.22(3) no
I2 I1 Cu1 4_565 . 2_465 126.294(18) no
I2 I1 Cu2 4_565 . . 133.91(4) no
I2 I1 Cu2 4_565 . 2_465 138.45(4) no
Cu1 I1 Cu1 . . 3_455 82.46(3) no
Cu1 I1 Cu1 . . 4_565 60.07(3) no
Cu1 I1 Cu2 . . . 55.38(5) no
Cu1 I1 Cu2 . . 2_465 53.78(5) no
Cu1 I1 Cu2 . . 3_455 55.44(3) no
Cu1 I1 Cu2 . . 4_565 58.25(3) no
Cu1 I1 Cu1 2_465 . 3_455 123.09(2) no
Cu1 I1 Cu1 2_465 . 4_565 101.64(3) no
Cu1 I1 Cu2 2_465 . 3_455 95.97(3) no
Cu1 I1 Cu2 2_465 . 4_565 100.55(3) no
Cu1 I1 Cu2 3_455 . . 137.69(4) no
Cu1 I1 Cu2 3_455 . 2_465 124.48(4) no
Cu1 I1 Cu2 4_565 . . 115.45(5) no
Cu1 I1 Cu2 4_565 . 2_465 106.93(5) no
Cu2 I1 Cu2 . . 3_455 110.47(5) no
Cu2 I1 Cu2 . . 4_565 113.21(5) no
Cu2 I1 Cu2 2_465 . 3_455 99.94(5) no
Cu2 I1 Cu2 2_465 . 4_565 108.23(5) no
I1 I2 I1 . . 2_465 60.991(10) no
I1 I2 I1 . . 3_445 115.276(13) no
I1 I2 I1 . . 4_565 65.239(10) no
I1 I2 I2 . . 2_465 64.246(10) no
I1 I2 I2 . . 4_555 106.788(12) no
I1 I2 I2 . . 5_565 131.826(12) no
I1 I2 Cu1 . . 2_465 82.95(3) no
I1 I2 Cu1 . . 3_445 92.922(17) no
I1 I2 Cu2 . . 3_445 113.49(2) no
I1 I2 Cu2 . . 4_555 119.39(2) no
I1 I2 Cu1 2_465 . . 78.51(3) no
I1 I2 Cu1 2_465 . 4_565 86.235(16) no
I1 I2 Cu2 2_465 . 3_445 53.604(18) no
I1 I2 Cu2 2_465 . 4_555 58.47(2) no
I1 I2 Cu1 3_445 . . 99.00(3) no
I1 I2 Cu1 3_445 . 4_565 121.109(18) no
I1 I2 Cu2 3_445 . . 86.27(4) no
I1 I2 Cu2 3_445 . 2_465 78.89(3) no
I1 I2 I2 4_565 . 2_465 61.650(10) no
I1 I2 I2 4_565 . 4_555 159.492(13) no
I1 I2 I2 4_565 . 5_565 90.143(10) no
I1 I2 Cu1 4_565 . 2_465 99.70(3) no
I1 I2 Cu1 4_565 . 3_445 129.532(19) no
I1 I2 Cu2 4_565 . . 88.72(4) no
I1 I2 Cu2 4_565 . 2_465 78.47(3) no
I1 I2 Cu2 4_565 . 3_445 129.61(2) no
I1 I2 Cu2 4_565 . 4_555 137.90(2) no
I2 I2 I2 2_465 . 4_555 97.851(11) no
I2 I2 I2 2_465 . 5_565 139.753(13) no
I2 I2 Cu1 2_465 . 3_445 67.886(18) no
I2 I2 Cu1 2_465 . 4_565 60.601(17) no
I2 I2 Cu2 2_465 . . 54.26(4) no
I2 I2 Cu2 2_465 . 3_445 72.783(19) no
I2 I2 Cu2 2_465 . 4_555 82.25(2) no
I2 I2 I2 4_555 . 5_565 107.847(10) no
I2 I2 Cu1 4_555 . . 129.02(3) no
I2 I2 Cu1 4_555 . 2_465 59.94(3) no
I2 I2 Cu1 4_555 . 4_565 136.267(17) no
I2 I2 Cu2 4_555 . . 77.54(4) no
I2 I2 Cu2 4_555 . 2_465 84.64(3) no
I2 I2 Cu1 5_565 . . 122.88(3) no
I2 I2 Cu1 5_565 . 2_465 144.11(3) no
I2 I2 Cu1 5_565 . 3_445 132.181(17) no
I2 I2 Cu1 5_565 . 4_565 112.404(16) no
I2 I2 Cu2 5_565 . . 160.66(4) no
I2 I2 Cu2 5_565 . 2_465 166.67(3) no
I2 I2 Cu2 5_565 . 3_445 113.999(19) no
I2 I2 Cu2 5_565 . 4_555 106.76(2) no
Cu1 I2 Cu1 . . 2_465 75.03(4) no
Cu1 I2 Cu1 . . 3_445 101.28(3) no
Cu1 I2 Cu2 . . . 56.51(5) no
Cu1 I2 Cu2 . . 2_465 45.44(4) no
Cu1 I2 Cu2 . . 3_445 111.03(3) no
Cu1 I2 Cu2 . . 4_555 120.45(3) no
Cu1 I2 Cu1 2_465 . 4_565 94.04(3) no
Cu1 I2 Cu2 2_465 . . 54.86(5) no
Cu1 I2 Cu2 2_465 . 2_465 46.55(4) no
Cu1 I2 Cu2 2_465 . 4_555 45.64(3) no
Cu1 I2 Cu1 3_445 . 4_565 115.35(2) no
Cu1 I2 Cu2 3_445 . . 60.24(4) no
Cu1 I2 Cu2 3_445 . 2_465 61.15(3) no
Cu1 I2 Cu2 4_565 . . 58.86(4) no
Cu1 I2 Cu2 4_565 . 2_465 54.29(3) no
Cu1 I2 Cu2 4_565 . 3_445 130.36(2) no
Cu1 I2 Cu2 4_565 . 4_555 139.22(3) no
Cu2 I2 Cu2 . . 3_445 81.08(4) no
Cu2 I2 Cu2 . . 4_555 86.71(4) no
Cu2 I2 Cu2 2_465 . 3_445 78.94(4) no
Cu2 I2 Cu2 2_465 . 4_555 86.45(4) no
I1 Cu1 I1 . . 2_465 66.22(2) no
I1 Cu1 I1 . . 3_445 119.00(3) no
I1 Cu1 I1 . . 4_565 118.13(4) no
I1 Cu1 I2 . . . 100.86(4) no
I1 Cu1 I2 . . 2_465 108.33(4) no
I1 Cu1 I2 . . 3_455 65.84(2) no
I1 Cu1 I2 . . 4_565 59.97(2) no
I1 Cu1 Cu1 . . 2_465 101.68(4) no
I1 Cu1 Cu1 . . 3_445 90.01(3) no
I1 Cu1 Cu1 . . 3_455 68.53(2) no
I1 Cu1 Cu1 . . 4_565 54.29(3) no
I1 Cu1 Cu2 . . . 55.12(5) no
I1 Cu1 Cu2 . . 2_465 56.37(5) no
I1 Cu1 Cu2 . . 3_455 89.36(4) no
I1 Cu1 Cu2 . . 4_565 87.06(4) no
I1 Cu1 I1 2_465 . 3_445 53.258(13) no
I1 Cu1 I1 2_465 . 4_565 175.20(4) no
I1 Cu1 I2 2_465 . . 68.05(2) no
I1 Cu1 I2 2_465 . 2_465 62.75(2) no
I1 Cu1 I2 2_465 . 3_455 111.30(3) no
I1 Cu1 I2 2_465 . 4_565 125.73(2) no
I1 Cu1 Cu1 2_465 . 3_455 130.02(3) no
I1 Cu1 Cu1 2_465 . 4_565 118.00(4) no
I1 Cu1 Cu2 2_465 . 3_455 145.18(4) no
I1 Cu1 Cu2 2_465 . 4_565 151.55(4) no
I1 Cu1 I1 3_445 . 4_565 122.66(3) no
I1 Cu1 I2 3_445 . . 52.12(2) no
I1 Cu1 I2 3_445 . 2_465 51.18(2) no
I1 Cu1 I2 3_445 . 3_455 141.20(3) no
I1 Cu1 I2 3_445 . 4_565 167.08(3) no
I1 Cu1 Cu1 3_445 . 3_455 165.01(3) no
I1 Cu1 Cu1 3_445 . 4_565 168.55(5) no
I1 Cu1 Cu2 3_445 . . 64.65(5) no
I1 Cu1 Cu2 3_445 . 2_465 66.01(5) no
I1 Cu1 Cu2 3_445 . 3_455 146.79(4) no
I1 Cu1 Cu2 3_445 . 4_565 153.83(4) no
I1 Cu1 I2 4_565 . . 111.95(5) no
I1 Cu1 I2 4_565 . 2_465 112.97(5) no
I1 Cu1 I2 4_565 . 3_455 70.10(3) no
I1 Cu1 I2 4_565 . 4_565 58.88(2) no
I1 Cu1 Cu1 4_565 . 2_465 140.02(5) no
I1 Cu1 Cu1 4_565 . 3_445 151.16(4) no
I1 Cu1 Cu1 4_565 . 3_455 53.08(2) no
I1 Cu1 Cu1 4_565 . 4_565 65.64(4) no
I1 Cu1 Cu2 4_565 . . 164.97(7) no
I1 Cu1 Cu2 4_565 . 2_465 164.55(7) no
I2 Cu1 I2 . . 2_465 102.93(4) no
I2 Cu1 I2 . . 3_455 164.06(4) no
I2 Cu1 I2 . . 4_565 114.96(4) no
I2 Cu1 Cu1 . . 2_465 52.85(3) no
I2 Cu1 Cu1 . . 3_445 51.97(2) no
I2 Cu1 Cu1 . . 3_455 141.96(4) no
I2 Cu1 Cu1 . . 4_565 135.00(6) no
I2 Cu1 Cu2 . . . 60.55(5) no
I2 Cu1 Cu2 . . 2_465 83.50(5) no
I2 Cu1 Cu2 . . 3_455 144.33(5) no
I2 Cu1 Cu2 . . 4_565 129.86(5) no
I2 Cu1 I2 2_465 . 3_455 90.09(3) no
I2 Cu1 I2 2_465 . 4_565 141.60(4) no
I2 Cu1 Cu1 2_465 . 2_465 52.12(3) no
I2 Cu1 Cu1 2_465 . 3_445 58.42(3) no
I2 Cu1 Cu1 2_465 . 3_455 115.11(4) no
I2 Cu1 Cu1 2_465 . 4_565 119.68(5) no
I2 Cu1 Cu2 2_465 . . 81.94(5) no
I2 Cu1 Cu2 2_465 . 2_465 60.80(5) no
I2 Cu1 Cu2 2_465 . 3_455 106.07(5) no
I2 Cu1 Cu2 2_465 . 4_565 121.49(5) no
I2 Cu1 I2 3_455 . 4_565 51.513(13) no
I2 Cu1 Cu1 3_455 . 2_465 135.85(4) no
I2 Cu1 Cu1 3_455 . 3_445 132.77(3) no
I2 Cu1 Cu1 3_455 . 3_455 26.752(15) no
I2 Cu1 Cu1 3_455 . 4_565 30.09(3) no
I2 Cu1 Cu2 3_455 . . 113.32(5) no
I2 Cu1 Cu2 3_455 . 2_465 95.18(5) no
I2 Cu1 Cu2 3_455 . 4_565 44.63(3) no
I2 Cu1 Cu1 4_565 . 2_465 157.85(4) no
I2 Cu1 Cu1 4_565 . 3_445 146.26(3) no
I2 Cu1 Cu2 4_565 . . 110.82(5) no
I2 Cu1 Cu2 4_565 . 2_465 115.97(5) no
I2 Cu1 Cu2 4_565 . 3_455 42.93(3) no
Cu1 Cu1 Cu1 2_465 . 3_455 161.98(4) no
Cu1 Cu1 Cu1 2_465 . 4_565 153.46(5) no
Cu1 Cu1 Cu2 2_465 . . 47.94(5) no
Cu1 Cu1 Cu2 2_465 . 2_465 49.38(5) no
Cu1 Cu1 Cu2 2_465 . 3_455 157.66(5) no
Cu1 Cu1 Cu2 2_465 . 4_565 170.39(5) no
Cu1 Cu1 Cu1 3_445 . 3_455 155.07(3) no
Cu1 Cu1 Cu1 3_445 . 4_565 143.19(4) no
Cu1 Cu1 Cu2 3_445 . 3_455 163.24(4) no
Cu1 Cu1 Cu2 3_445 . 4_565 176.83(4) no
Cu1 Cu1 Cu2 3_455 . . 123.54(5) no
Cu1 Cu1 Cu2 3_455 . 2_465 114.89(5) no
Cu1 Cu1 Cu2 4_565 . . 109.41(6) no
Cu1 Cu1 Cu2 4_565 . 2_465 104.09(6) no
Cu2 Cu1 Cu2 . . 3_455 143.79(6) no
Cu2 Cu1 Cu2 . . 4_565 141.44(6) no
Cu2 Cu1 Cu2 2_465 . 3_455 129.05(6) no
Cu2 Cu1 Cu2 2_465 . 4_565 136.67(6) no
I1 Cu2 I1 . . 2_465 124.69(7) no
I1 Cu2 I1 . . 3_445 155.46(6) no
I1 Cu2 I1 . . 4_565 66.79(4) no
I1 Cu2 I2 . . . 112.88(7) no
I1 Cu2 I2 . . 2_465 97.94(6) no
I1 Cu2 I2 . . 4_555 153.58(6) no
I1 Cu2 Cu1 . . . 69.49(5) no
I1 Cu2 Cu1 . . 2_465 148.06(9) no
I1 Cu2 Cu1 . . 3_445 161.23(7) no
I1 Cu2 Cu2 . . 2_465 78.26(13) no
I1 Cu2 Cu2 . . 4_555 179.70(6) no
I1 Cu2 I1 2_465 . 3_445 67.83(4) no
I1 Cu2 I1 2_465 . 4_565 149.27(6) no
I1 Cu2 I2 2_465 . . 122.12(7) no
I1 Cu2 I2 2_465 . 2_465 90.29(5) no
I1 Cu2 I2 2_465 . 3_455 122.98(5) no
I1 Cu2 I2 2_465 . 4_555 51.43(3) no
I1 Cu2 Cu1 2_465 . . 141.79(9) no
I1 Cu2 Cu1 2_465 . 2_465 69.85(6) no
I1 Cu2 Cu1 2_465 . 4_565 144.56(7) no
I1 Cu2 Cu2 2_465 . 2_465 75.22(13) no
I1 Cu2 Cu2 2_465 . 4_555 55.23(4) no
I2 Cu2 I2 . . 2_465 87.33(5) no
I2 Cu2 I2 . . 3_455 106.01(5) no
I2 Cu2 I2 . . 4_555 74.66(4) no
I2 Cu2 Cu1 . . . 62.94(5) no
I2 Cu2 Cu1 . . 2_465 64.34(5) no
I2 Cu2 Cu1 . . 3_445 85.88(5) no
I2 Cu2 Cu1 . . 4_565 89.44(5) no
I2 Cu2 Cu2 . . 2_465 125.50(14) no
I2 Cu2 Cu2 . . 4_555 67.17(4) no
I2 Cu2 I2 2_465 . 3_455 61.60(3) no
I2 Cu2 I2 2_465 . 4_555 107.87(4) no
I2 Cu2 Cu1 2_465 . . 51.51(4) no
I2 Cu2 Cu1 2_465 . 2_465 51.06(4) no
I2 Cu2 Cu1 2_465 . 3_445 82.78(4) no
I2 Cu2 Cu1 2_465 . 4_565 74.22(4) no
I2 Cu2 Cu2 2_465 . 4_555 82.35(4) no
I2 Cu2 I2 3_455 . 4_555 169.17(4) no
I2 Cu2 Cu1 3_455 . . 44.61(4) no
I2 Cu2 Cu1 3_455 . 2_465 111.81(6) no
I2 Cu2 Cu1 3_455 . 3_445 141.17(5) no
I2 Cu2 Cu2 3_455 . 2_465 51.37(12) no
I2 Cu2 Cu2 3_455 . 4_555 143.84(4) no
I2 Cu2 Cu1 4_555 . . 132.00(6) no
I2 Cu2 Cu1 4_555 . 2_465 58.36(4) no
I2 Cu2 Cu1 4_555 . 4_565 163.70(5) no
I2 Cu2 Cu2 4_555 . 2_465 119.16(13) no
Cu1 Cu2 Cu1 . . 2_465 82.69(6) no
Cu1 Cu2 Cu1 . . 3_445 122.91(7) no
Cu1 Cu2 Cu2 . . 2_465 73.91(13) no
Cu1 Cu2 Cu2 . . 4_555 110.75(6) no
Cu1 Cu2 Cu1 2_465 . 4_565 118.02(6) no
Cu1 Cu2 Cu2 2_465 . 2_465 79.21(13) no
Cu1 Cu2 N1 2_465 . . 113.63(6) no
Cu1 Cu2 Cu1 3_445 . 4_565 156.72(5) no
Cu1 Cu2 Cu2 3_445 . 2_465 91.36(13) no
C11 N1 C11 . . 4_556 105.5(6) no
C11 N1 C21 . . . 111.5(3) no
C11 N1 C21 . . 4_556 111.6(3) no
C11 N1 C21 4_556 . . 111.6(3) no
C11 N1 C21 4_556 . 4_556 111.5(3) no
C21 N1 C21 . . 4_556 105.4(6) no
N1 C11 C12 . . . 115.7(5) no
N1 C11 H111 . . . 109.4709 no
N1 C11 H112 . . . 109.4708 no
C12 C11 H111 . . . 109.4715 no
C12 C11 H112 . . . 109.4711 no
H111 C11 H112 . . . 102.4225 no
C11 C12 C13 . . . 108.4(6) no
C11 C12 H121 . . . 109.4711 no
C11 C12 H122 . . . 109.4713 no
C13 C12 H121 4_555 . . 114.7874 no
C13 C12 H122 4_555 . . 76.7682 no
H121 C12 H122 . . . 110.5343 no
C12 C13 H131 . . . 109.4712 no
C12 C13 H132 . . . 109.4704 no
C12 C13 H133 . . . 109.4715 no
H131 C13 H132 . . . 109.4721 no
H131 C13 H133 . . . 109.471 no
H132 C13 H133 . . . 109.471 no
N1 C21 C22 . . . 116.0(5) no
N1 C21 C22 . . 2_465 149.1(4) no
N1 C21 H211 . . . 109.4713 no
N1 C21 H212 . . . 109.471 no
C22 C21 H211 . . . 109.4711 no
C22 C21 H212 . . . 109.4714 no
H211 C21 H212 . . . 102.0272 no
C21 C22 C23 . . . 108.8(5) no
C21 C22 C23 . . 4_566 137.0(4) no
C21 C22 H221 . . . 109.4713 no
C21 C22 H222 . . . 109.4714 no
C23 C22 H221 . . . 109.4719 no
C23 C22 H222 . . . 109.4713 no
H221 C22 H222 . . . 110.1605 no
C22 C23 H231 . . . 109.4711 no
C22 C23 H232 . . . 109.4714 no
C22 C23 H233 . . . 109.4708 no
H231 C23 H232 . . . 109.4712 no
H231 C23 H233 . . . 109.4712 no
H232 C23 H233 . . . 109.4715 no
#End===============================
data_(IV) #t_Butyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809518'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'C48 Cu7 I11 N3, 2(Cu6 I9),Cu7 I11, C32 N2, 9(C16 N)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C217.5 Cu26 I40 N14'
_chemical_formula_weight         9536.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a                   24.8265(4)
_cell_length_b                   24.8265(4)
_cell_length_c                   55.983(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.8109
_cell_angle_gamma                90
_cell_volume                     33646(5)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    70799
_cell_measurement_theta_min      3.7321
_cell_measurement_theta_max      28.9937
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             17108

_exptl_absorpt_coefficient_mu    5.311
_exptl_crystal_description       flake
_exptl_crystal_size_max          0.5590
_exptl_crystal_size_mid          0.4520
_exptl_crystal_size_min          0.0854
_exptl_crystal_size_rad          0.4520
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_T_max  0.686

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method       '\w scans at diffrent \f'

_diffrn_reflns_number            146556
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             146556
_reflns_number_gt                88992
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_gt          0.0947
_refine_ls_R_factor_all          0.1254
_refine_ls_wR_factor_ref         0.0963
_refine_ls_goodness_of_fit_ref   2.61
_refine_ls_goodness_of_fit_gt    3.16
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         146556
_refine_ls_number_parameters     986
_refine_ls_number_restraints     407
_refine_ls_number_constraints    235
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0373
_refine_ls_shift/su_mean         0.0049
_refine_diff_density_max         29.97
_refine_diff_density_min         -26.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1a I 0.64538(9) 0.750172 0.78689(4) Uiso 0.0224(5) 4 1 d . . .
I1b I 0.15747(15) 0.98790(19) 0.28850(7) Uiso 0.0665(10) 4 1 d . . .
I2a I 0.76981(11) 0.68512(15) 0.91447(5) Uiso 0.0205(6) 4 1 d . . .
I2b I 0.15524(12) 0.93588(16) 0.41804(5) Uiso 0.0289(7) 4 1 d . . .
I2c I 0.77605(12) 0.56402(16) 0.41646(5) Uiso 0.0305(7) 4 1 d . . .
I2d I 1.14234(11) 1.30493(15) 0.91504(5) Uiso 0.0194(6) 4 1 d . . .
I3a I 1.26949(11) 0.63099(13) 0.84040(5) Uiso 0.0197(6) 4 1 d . . .
I3b I 0.07352(11) 0.39351(15) 0.34334(5) Uiso 0.0263(6) 4 1 d . . .
I3c I 0.78851(10) 1.10279(14) 0.34259(5) Uiso 0.0169(6) 4 1 d . . .
I3d I 0.56152(13) 1.34884(15) 0.84041(5) Uiso 0.0343(7) 4 1 d . . .
I4a I 1.31604(13) 0.35234(16) 0.93325(6) Uiso 0.0312(7) 4 1 d . . .
I4b I -0.16827(12) 0.39916(16) 0.43809(5) Uiso 0.0293(7) 4 1 d . . .
I4c I 1.11671(13) 1.10129(15) 0.43177(5) Uiso 0.0316(7) 4 1 d . . .
I4d I 0.61534(12) 1.63770(15) 0.93315(5) Uiso 0.0267(7) 4 1 d . . .
I5a I 1.23317(12) 0.31180(16) 0.85639(5) Uiso 0.0281(7) 4 1 d . . .
I5b I -0.24600(12) 0.44148(15) 0.36080(5) Uiso 0.0271(7) 4 1 d . . .
I5c I 1.12268(12) 1.05560(15) 0.35899(5) Uiso 0.0286(7) 4 1 d . . .
I5d I 0.62018(10) 1.67816(14) 0.85649(4) Uiso 0.0143(5) 4 1 d . . .
I6a I 1.10996(11) 0.67911(14) 0.85934(5) Uiso 0.0215(6) 4 1 d . . .
I6b I 0.13009(10) 0.55938(14) 0.35891(5) Uiso 0.0155(6) 4 1 d . . .
I6c I 0.75209(10) 0.93383(14) 0.36065(5) Uiso 0.0156(6) 4 1 d . . .
I6d I 0.73750(11) 1.30044(13) 0.85785(5) Uiso 0.0172(6) 4 1 d . . .
I7a I 0.77849(12) 0.65287(15) 0.83641(5) Uiso 0.0282(7) 4 1 d . . .
I7b I 0.08616(11) 0.88854(15) 0.34252(5) Uiso 0.0272(7) 4 1 d . . .
I7d I 1.05643(12) 1.33649(15) 0.83910(5) Uiso 0.0247(7) 4 1 d . . .
I7c I 0.77195(13) 0.60975(17) 0.34066(6) Uiso 0.0370(8) 4 1 d . . .
I8a I 1.10691(13) 0.63866(15) 0.93722(6) Uiso 0.0355(8) 4 1 d . . .
I8b I 0.12544(13) 0.60936(16) 0.43319(6) Uiso 0.0385(8) 4 1 d . . .
I8c I 0.83313(11) 0.89039(15) 0.43679(5) Uiso 0.0265(7) 4 1 d . . .
I8d I 0.82334(13) 1.34351(15) 0.93352(5) Uiso 0.0297(7) 4 1 d . . .
I9a I 1.26053(11) 0.67510(14) 0.91382(5) Uiso 0.0241(6) 4 1 d . . .
I9b I 0.15810(11) 0.44080(15) 0.41558(5) Uiso 0.0237(6) 4 1 d . . .
I9c I 0.78253(11) 1.05767(14) 0.41353(5) Uiso 0.0239(6) 4 1 d . . .
I9d I 0.64641(12) 1.30292(15) 0.91412(5) Uiso 0.0278(7) 4 1 d . . .
I10b I 0.12257(14) 0.66765(16) 0.29944(6) Uiso 0.0451(8) 4 1 d . . .
I10d I 0.81316(15) 1.27345(17) 0.79731(7) Uiso 0.0484(9) 4 1 d . . .
I11a I 1.14450(13) 0.72758(14) 0.79446(5) Uiso 0.0377(7) 4 1 d . . .
I11c I 0.67055(13) 0.99764(14) 0.29487(5) Uiso 0.0354(7) 4 1 d . . .
I12b I 0.00094(13) 0.51376(16) 0.29157(6) Uiso 0.0403(8) 4 1 d . . .
I12d I 0.65891(12) 1.39326(15) 0.78921(6) Uiso 0.0355(7) 4 1 d . . .
Cu1a Cu 0.7420(2) 0.7883(2) 0.90708(9) Uiso 0.0240(13) 4 1 d . . .
Cu1b Cu 0.2539(2) 0.9578(3) 0.41353(10) Uiso 0.0374(15) 4 1 d . . .
Cu1c Cu 0.6676(3) 0.5400(3) 0.41196(12) Uiso 0.0468(17) 4 1 d . . .
Cu1d Cu 1.1620(3) 1.2023(3) 0.90695(12) Uiso 0.0449(17) 4 1 d . . .
Cu2a Cu 0.7248(2) 0.6936(3) 0.87034(11) Uiso 0.0383(15) 4 1 d . . .
Cu2b Cu 0.1536(2) 0.9545(2) 0.37280(10) Uiso 0.0362(14) 4 1 d . . .
Cu2c Cu 0.7474(3) 0.5435(3) 0.36965(13) Uiso 0.062(2) 4 1 d . . .
Cu2d Cu 1.14321(18) 1.2898(2) 0.87174(8) Uiso 0.0159(10) 4 1 d . . .
Cu3a Cu 1.1340(2) 0.7832(2) 0.86699(10) Uiso 0.0299(13) 4 1 d . . .
Cu3b Cu 0.2399(2) 0.5375(2) 0.36590(9) Uiso 0.0216(12) 4 1 d . . .
Cu3c Cu 0.6550(2) 0.9517(3) 0.36803(10) Uiso 0.0359(14) 4 1 d . . .
Cu3d Cu 0.71751(18) 1.1936(2) 0.86761(8) Uiso 0.0129(10) 4 1 d . . .
Cu4a Cu 0.71560(19) 0.7322(2) 0.82683(9) Uiso 0.0200(12) 4 1 d . . .
Cu4b Cu 0.1566(3) 0.9527(3) 0.32936(14) Uiso 0.063(2) 4 1 d . . .
Cu4c Cu 0.6884(3) 0.5470(3) 0.32708(11) Uiso 0.0462(17) 4 1 d . . .
Cu4d Cu 1.1107(2) 1.2603(2) 0.82667(10) Uiso 0.0264(13) 4 1 d . . .
Cu5a Cu 1.1524(3) 0.6942(3) 0.90704(13) Uiso 0.059(2) 4 1 d . . .
Cu5b Cu 0.1762(3) 0.5435(3) 0.41516(11) Uiso 0.0492(17) 4 1 d . . .
Cu5c Cu 0.7630(2) 0.9476(2) 0.40804(9) Uiso 0.0216(11) 4 1 d . . .
Cu5d Cu 0.7474(2) 1.2798(2) 0.91092(10) Uiso 0.0301(13) 4 1 d . . .
Cu6b Cu 0.08924(19) 0.5685(2) 0.29762(9) Uiso 0.0266(12) 4 1 d . . .
Cu6d Cu 0.7134(3) 1.3062(3) 0.79438(12) Uiso 0.0564(17) 4 1 d . . .
Cu7b Cu 0.0930(3) 0.4821(3) 0.32283(14) Uiso 0.063(2) 4 1 d . . .
Cu7d Cu 0.6410(2) 1.3182(2) 0.82157(10) Uiso 0.0315(14) 4 1 d . . .
Cu8b Cu 0.1853(2) 0.5889(2) 0.32320(10) Uiso 0.0299(13) 4 1 d . . .
Cu8d Cu 0.7485(2) 1.2274(2) 0.82436(10) Uiso 0.0343(14) 4 1 d . . .
N1 N 0.7046(6) 0.4953(7) 0.8954(3) Uiso 0.0257(17) 4 1 d . . .
C1_11 C 0.7527(6) 0.5357(6) 0.9020(7) Uiso 0.0259(11) 4 1 d . . .
C1_12 C 0.8103(6) 0.5094(8) 0.9068(6) Uiso 0.0313(13) 4 1 d . . .
C1_13 C 0.8578(7) 0.5479(9) 0.9181(7) Uiso 0.0394(14) 4 1 d . . .
C1_14 C 0.9120(8) 0.5190(13) 0.9301(7) Uiso 0.0401(15) 4 1 d . . .
C1_21 C 0.7263(14) 0.4452(7) 0.8844(4) Uiso 0.0259(11) 4 1 d . . .
C1_22 C 0.7382(12) 0.4546(11) 0.8588(4) Uiso 0.0313(13) 4 1 d . . .
C1_23 C 0.7127(15) 0.5068(8) 0.8463(4) Uiso 0.0394(14) 4 1 d . . .
C1_24 C 0.6918(16) 0.5018(14) 0.8184(4) Uiso 0.0401(15) 4 1 d . . .
C1_31 C 0.6556(6) 0.5347(6) 0.8895(7) Uiso 0.0259(11) 4 1 d . . .
C1_32 C 0.5987(6) 0.5071(9) 0.8832(6) Uiso 0.0313(13) 4 1 d . . .
C1_33 C 0.5515(8) 0.5440(9) 0.8701(7) Uiso 0.0394(14) 4 1 d . . .
C1_34 C 0.4994(9) 0.5136(13) 0.8568(7) Uiso 0.0401(15) 4 1 d . . .
C1_41 C 0.7061(13) 0.4423(6) 0.9099(3) Uiso 0.0259(11) 4 1 d . . .
C1_42 C 0.7190(8) 0.4498(11) 0.9379(3) Uiso 0.0313(13) 4 1 d . . .
C1_43 C 0.6704(12) 0.4362(13) 0.9498(5) Uiso 0.0394(14) 4 1 d . . .
C1_44 C 0.6689(15) 0.4700(15) 0.9727(6) Uiso 0.0401(15) 4 1 d . . .
N2 N 0.1798(6) 0.4897(8) 0.8884(3) Uiso 0.0257(17) 4 1 d . . .
C2_11 C 0.1581(14) 0.5276(7) 0.8667(3) Uiso 0.0259(11) 4 1 d . . .
C2_12 C 0.1533(12) 0.5011(12) 0.8414(3) Uiso 0.0313(13) 4 1 d . . .
C2_13 C 0.1111(11) 0.5284(14) 0.8206(3) Uiso 0.0394(14) 4 1 d . . .
C2_14 C 0.0582(11) 0.5474(15) 0.8282(6) Uiso 0.0401(15) 4 1 d . . .
C2_21 C 0.2275(9) 0.4529(6) 0.8850(7) Uiso 0.0259(11) 4 1 d . . .
C2_22 C 0.2792(8) 0.4836(8) 0.8817(7) Uiso 0.0313(13) 4 1 d . . .
C2_23 C 0.3203(10) 0.4488(10) 0.8714(7) Uiso 0.0394(14) 4 1 d . . .
C2_24 C 0.3741(9) 0.4782(13) 0.8700(7) Uiso 0.0401(15) 4 1 d . . .
C2_31 C 0.1316(10) 0.4607(11) 0.8963(4) Uiso 0.0259(11) 4 1 d . . .
C2_32 C 0.1252(10) 0.4757(12) 0.9222(4) Uiso 0.0313(13) 4 1 d . . .
C2_33 C 0.0756(9) 0.4486(13) 0.9297(4) Uiso 0.0394(14) 4 1 d . . .
C2_34 C 0.0201(9) 0.4578(15) 0.9114(7) Uiso 0.0401(15) 4 1 d . . .
C2_41 C 0.1929(13) 0.5258(8) 0.9113(4) Uiso 0.0259(11) 4 1 d . . .
C2_42 C 0.2293(12) 0.4987(8) 0.9339(3) Uiso 0.0313(13) 4 1 d . . .
C2_43 C 0.2509(10) 0.5375(12) 0.9554(4) Uiso 0.0394(14) 4 1 d . . .
C2_44 C 0.3144(10) 0.5417(16) 0.9627(7) Uiso 0.0401(15) 4 1 d . . .
N3 N 0.9604(7) 0.5059(7) 0.3998(3) Uiso 0.0257(17) 4 1 d . . .
C3_11 C 0.9772(8) 0.5212(11) 0.3758(4) Uiso 0.0259(11) 4 1 d . . .
C3_12 C 0.9332(9) 0.5539(12) 0.3580(4) Uiso 0.0313(13) 4 1 d . . .
C3_13 C 0.9560(19) 0.6046(17) 0.3477(10) Uiso 0.0394(14) 4 0.5 d . . .
C3_14 C 0.921(3) 0.624(2) 0.3231(9) Uiso 0.0401(15) 4 0.5 d . . .
C3_12b C 1.0399(9) 0.5277(13) 0.3784(7) Uiso 0.0313(13) 4 0.5 d . . .
C3_13b C 1.0734(11) 0.476(2) 0.3872(13) Uiso 0.0394(14) 4 0.5 d . . .
C3_14b C 1.1311(16) 0.475(3) 0.3814(15) Uiso 0.0401(15) 4 0.5 d . . .
C3_21 C 0.9236(9) 0.5463(9) 0.4098(3) Uiso 0.0259(11) 4 1 d . . .
C3_22 C 0.8680(7) 0.5580(8) 0.3919(6) Uiso 0.0313(13) 4 1 d . . .
C3_23 C 0.8506(11) 0.6176(9) 0.3911(6) Uiso 0.0394(14) 4 1 d . . .
C3_24 C 0.8935(13) 0.6549(8) 0.4072(7) Uiso 0.0401(15) 4 1 d . . .
C3_31 C 0.9209(8) 0.4596(10) 0.3894(6) Uiso 0.0259(11) 4 1 d . . .
C3_32 C 0.9463(10) 0.4173(9) 0.3751(6) Uiso 0.0313(13) 4 1 d . . .
C3_33 C 0.9088(9) 0.3682(10) 0.3668(7) Uiso 0.0394(14) 4 1 d . . .
C3_34 C 0.9398(13) 0.3184(9) 0.3604(7) Uiso 0.0401(15) 4 1 d . . .
C3_41 C 1.0050(9) 0.4710(12) 0.4163(3) Uiso 0.0259(11) 4 1 d . . .
C3_42 C 0.9944(8) 0.4604(14) 0.4420(4) Uiso 0.0313(13) 4 1 d . . .
C3_43 C 1.0463(9) 0.4433(15) 0.4611(4) Uiso 0.0394(14) 4 1 d . . .
C3_44 C 1.0340(13) 0.4085(15) 0.4820(5) Uiso 0.0401(15) 4 1 d . . .
N4 N 0.2219(6) 0.7464(8) 0.3945(3) Uiso 0.0257(17) 4 1 d . . .
C4_11 C 0.2726(8) 0.7090(8) 0.4000(5) Uiso 0.0259(11) 4 1 d . . .
C4_12 C 0.3228(7) 0.7327(8) 0.4181(6) Uiso 0.0313(13) 4 1 d . . .
C4_13 C 0.3631(7) 0.6900(11) 0.4318(5) Uiso 0.0394(14) 4 1 d . . .
C4_14 C 0.4242(7) 0.7014(14) 0.4321(7) Uiso 0.0401(15) 4 1 d . . .
C4_21 C 0.2111(14) 0.7850(6) 0.4145(4) Uiso 0.0259(11) 4 1 d . . .
C4_22 C 0.2119(13) 0.7575(11) 0.4392(3) Uiso 0.0313(13) 4 1 d . . .
C4_23 C 0.1741(11) 0.7845(15) 0.4541(4) Uiso 0.0394(14) 4 1 d . . .
C4_24 C 0.1948(15) 0.7791(16) 0.4820(3) Uiso 0.0401(15) 4 1 d . . .
C4_31 C 0.1687(7) 0.7130(7) 0.3866(6) Uiso 0.0259(11) 4 1 d . . .
C4_32 C 0.1182(7) 0.7459(7) 0.3735(7) Uiso 0.0313(13) 4 1 d . . .
C4_33 C 0.0663(8) 0.7117(10) 0.3636(7) Uiso 0.0394(14) 4 1 d . . .
C4_34 C 0.0178(8) 0.7437(13) 0.3480(7) Uiso 0.0401(15) 4 1 d . . .
C4_41 C 0.2384(14) 0.7823(8) 0.3748(3) Uiso 0.0259(11) 4 1 d . . .
C4_42 C 0.2331(13) 0.7544(10) 0.3498(3) Uiso 0.0313(13) 4 1 d . . .
C4_43 C 0.2535(15) 0.7887(10) 0.3307(4) Uiso 0.0394(14) 4 1 d . . .
C4_44 C 0.2902(15) 0.7579(15) 0.3165(6) Uiso 0.0401(15) 4 1 d . . .
N5 N 0.2521(6) 0.2457(6) 0.0015(3) Uiso 0.0257(17) 4 1 d . . .
C5_11 C 0.3078(7) 0.2564(15) 0.0193(3) Uiso 0.0259(11) 4 1 d . . .
C5_12 C 0.3548(7) 0.2720(15) 0.0067(3) Uiso 0.0313(13) 4 1 d . . .
C5_13 C 0.4087(8) 0.2886(16) 0.0246(4) Uiso 0.0394(14) 4 1 d . . .
C5_14 C 0.4528(9) 0.3120(17) 0.0120(6) Uiso 0.0401(15) 4 1 d . . .
C5_21 C 0.2631(14) 0.2015(8) -0.0162(3) Uiso 0.0259(11) 4 1 d . . .
C5_22 C 0.2797(15) 0.1468(7) -0.0037(4) Uiso 0.0313(13) 4 1 d . . .
C5_23 C 0.3016(16) 0.1060(9) -0.0200(4) Uiso 0.0394(14) 4 1 d . . .
C5_24 C 0.3287(16) 0.0558(10) -0.0062(6) Uiso 0.0401(15) 4 1 d . . .
C5_31 C 0.2117(12) 0.2812(9) -0.0168(3) Uiso 0.0259(11) 4 1 d . . .
C5_32 C 0.1885(13) 0.3292(9) -0.0048(4) Uiso 0.0313(13) 4 1 d . . .
C5_33 C 0.1690(16) 0.3765(9) -0.0224(4) Uiso 0.0394(14) 4 1 d . . .
C5_34 C 0.1541(17) 0.4276(8) -0.0097(6) Uiso 0.0401(15) 4 1 d . . .
C5_41 C 0.2130(8) 0.2254(15) 0.0173(3) Uiso 0.0259(11) 4 1 d . . .
C5_42 C 0.1566(7) 0.2059(13) 0.0025(4) Uiso 0.0313(13) 4 1 d . . .
C5_43 C 0.1134(8) 0.1966(16) 0.0180(4) Uiso 0.0394(14) 4 1 d . . .
C5_44 C 0.0532(7) 0.2043(17) 0.0038(6) Uiso 0.0401(15) 4 1 d . . .
N6 N 0.0595(7) 0.2345(6) 0.1074(3) Uiso 0.0257(17) 4 1 d . . .
C6_11 C 0.0923(11) 0.1926(7) 0.0962(6) Uiso 0.0259(11) 4 1 d . . .
C6_12 C 0.0742(12) 0.1340(6) 0.0988(5) Uiso 0.0313(13) 4 1 d . . .
C6_13 C 0.1023(9) 0.0926(8) 0.0851(6) Uiso 0.0394(14) 4 1 d . . .
C6_14 C 0.0617(14) 0.0568(13) 0.0671(6) Uiso 0.0401(15) 4 1 d . . .
C6_21 C 0.0297(7) 0.2134(13) 0.1270(4) Uiso 0.0259(11) 4 1 d . . .
C6_22 C 0.0661(9) 0.1778(13) 0.1467(4) Uiso 0.0313(13) 4 1 d . . .
C6_23 C 0.0381(10) 0.1611(16) 0.1675(5) Uiso 0.0394(14) 4 1 d . . .
C6_24 C 0.0775(13) 0.1345(15) 0.1895(4) Uiso 0.0401(15) 4 1 d . . .
C6_31 C 0.0999(6) 0.2775(9) 0.1208(7) Uiso 0.0259(11) 4 1 d . . .
C6_32 C 0.0715(9) 0.3288(9) 0.1274(6) Uiso 0.0313(13) 4 1 d . . .
C6_33 C 0.1120(12) 0.3728(9) 0.1397(5) Uiso 0.0394(14) 4 1 d . . .
C6_34 C 0.1058(16) 0.3881(15) 0.1657(5) Uiso 0.0401(15) 4 1 d . . .
C6_41 C 0.0093(7) 0.2608(13) 0.0902(4) Uiso 0.0259(11) 4 1 d . . .
C6_42 C 0.0222(7) 0.2849(14) 0.0668(4) Uiso 0.0313(13) 4 1 d . . .
C6_43 C -0.0277(10) 0.3122(15) 0.0498(4) Uiso 0.0394(14) 4 1 d . . .
C6_44 C -0.0169(13) 0.3299(16) 0.0249(4) Uiso 0.0401(15) 4 1 d . . .
N7 N 0.0374(6) 0.3595(6) 0.2462(3) Uiso 0.0257(17) 4 1 d . . .
C7_11 C -0.0163(7) 0.3831(13) 0.2512(3) Uiso 0.0259(11) 4 1 d . . .
C7_12 C -0.0658(7) 0.3808(15) 0.2291(3) Uiso 0.0313(13) 4 1 d . . .
C7_13 C -0.1215(7) 0.3953(17) 0.2352(4) Uiso 0.0394(14) 4 1 d . . .
C7_14 C -0.1679(8) 0.4072(18) 0.2126(6) Uiso 0.0401(15) 4 1 d . . .
C7_21 C 0.0509(13) 0.3929(8) 0.2251(3) Uiso 0.0259(11) 4 1 d . . .
C7_22 C 0.0677(13) 0.4515(6) 0.2321(5) Uiso 0.0313(13) 4 1 d . . .
C7_23 C 0.1059(12) 0.4766(8) 0.2168(6) Uiso 0.0394(14) 4 1 d . . .
C7_24 C 0.1054(14) 0.5386(8) 0.2165(7) Uiso 0.0401(15) 4 1 d . . .
C7_31 C 0.0809(9) 0.3698(11) 0.2700(4) Uiso 0.0259(11) 4 1 d . . .
C7_32 C 0.1348(7) 0.3377(14) 0.2719(4) Uiso 0.0313(13) 4 1 d . . .
C7_33 C 0.1673(8) 0.3282(16) 0.2984(4) Uiso 0.0394(14) 4 1 d . . .
C7_34 C 0.2304(8) 0.3276(17) 0.3013(6) Uiso 0.0401(15) 4 1 d . . .
C7_41 C 0.0288(14) 0.3063(7) 0.2316(3) Uiso 0.0259(11) 4 1 d . . .
C7_42 C 0.0167(15) 0.2576(6) 0.2466(4) Uiso 0.0313(13) 4 1 d . . .
C7_43 C 0.0234(15) 0.2027(6) 0.2348(6) Uiso 0.0394(14) 4 1 d . . .
C7_44 C -0.0058(15) 0.1558(6) 0.2448(7) Uiso 0.0401(15) 4 1 d . . .
N8 N 0.4783(6) 0.3313(6) 0.7403(3) Uiso 0.0257(17) 4 1 d . . .
C8_11 C 0.4152(6) 0.3244(12) 0.7321(5) Uiso 0.0259(11) 4 1 d . . .
C8_12 C 0.3821(7) 0.3583(13) 0.7469(5) Uiso 0.0313(13) 4 1 d . . .
C8_13 C 0.3190(6) 0.3542(10) 0.7376(7) Uiso 0.0394(14) 4 1 d . . .
C8_14 C 0.2916(11) 0.4066(12) 0.7262(7) Uiso 0.0401(15) 4 1 d . . .
C8_21 C 0.5177(6) 0.3016(11) 0.7271(5) Uiso 0.0259(11) 4 1 d . . .
C8_22 C 0.5786(6) 0.3185(11) 0.7357(5) Uiso 0.0313(13) 4 1 d . . .
C8_23 C 0.6194(8) 0.2813(9) 0.7264(6) Uiso 0.0394(14) 4 1 d . . .
C8_24 C 0.6622(11) 0.3116(14) 0.7154(6) Uiso 0.0401(15) 4 1 d . . .
C8_31 C 0.4958(14) 0.3902(8) 0.7463(3) Uiso 0.0259(11) 4 1 d . . .
C8_32 C 0.5067(15) 0.4221(7) 0.7243(4) Uiso 0.0313(13) 4 1 d . . .
C8_33 C 0.5207(16) 0.4819(8) 0.7299(5) Uiso 0.0394(14) 4 1 d . . .
C8_34 C 0.5107(19) 0.5181(9) 0.7070(6) Uiso 0.0401(15) 4 1 d . . .
C8_41 C 0.4783(14) 0.3163(7) 0.7670(3) Uiso 0.0259(11) 4 1 d . . .
C8_42 C 0.4549(11) 0.2599(10) 0.7701(4) Uiso 0.0313(13) 4 1 d . . .
C8_43 C 0.4838(10) 0.2308(12) 0.7937(6) Uiso 0.0394(14) 4 1 d . . .
C8_44 C 0.4446(14) 0.1969(14) 0.8055(5) Uiso 0.0401(15) 4 1 d . . .
N9 N 0.9279(7) 1.0099(7) 0.4142(3) Uiso 0.0257(17) 4 1 d . . .
C9_11 C 0.9461(7) 0.9885(14) 0.3915(3) Uiso 0.0259(11) 4 1 d . . .
C9_12 C 0.8979(9) 0.9749(15) 0.3698(3) Uiso 0.0313(13) 4 1 d . . .
C9_13 C 0.9123(12) 0.9800(15) 0.3445(3) Uiso 0.0394(14) 4 1 d . . .
C9_14 C 0.8715(14) 0.9509(16) 0.3238(3) Uiso 0.0401(15) 4 1 d . . .
C9_21 C 0.8989(9) 1.0601(9) 0.4216(4) Uiso 0.0259(11) 4 1 d . . .
C9_22 C 0.9233(12) 1.0800(8) 0.4478(3) Uiso 0.0313(13) 4 1 d . . .
C9_23 C 0.9512(14) 1.0355(9) 0.4655(4) Uiso 0.0394(14) 4 1 d . . .
C9_24 C 1.0018(12) 1.0549(14) 0.4847(6) Uiso 0.0401(15) 4 1 d . . .
C9_31 C 0.8886(10) 0.9615(8) 0.4129(5) Uiso 0.0259(11) 4 1 d . . .
C9_32 C 0.8924(9) 0.9207(7) 0.3927(5) Uiso 0.0313(13) 4 1 d . . .
C9_33 C 0.9485(9) 0.8918(10) 0.3965(6) Uiso 0.0394(14) 4 1 d . . .
C9_34 C 0.9440(14) 0.8304(9) 0.3926(8) Uiso 0.0401(15) 4 1 d . . .
C9_41 C 0.9727(9) 0.9853(9) 0.4348(4) Uiso 0.0259(11) 4 1 d . . .
C9_42 C 1.0283(11) 1.0156(19) 0.4396(10) Uiso 0.0313(13) 4 0.5 d . . .
C9_43 C 1.0736(13) 0.990(2) 0.4597(11) Uiso 0.0394(14) 4 0.5 d . . .
C9_44 C 1.1286(13) 1.021(3) 0.4650(12) Uiso 0.0401(15) 4 0.5 d . . .
C9_42b C 0.9850(15) 0.9256(11) 0.4308(7) Uiso 0.0313(13) 4 0.5 d . . .
C9_43b C 0.954(2) 0.8861(10) 0.4441(14) Uiso 0.0394(14) 4 0.5 d . . .
C9_44b C 0.983(3) 0.8314(14) 0.4502(14) Uiso 0.0401(15) 4 0.5 d . . .
N10 N 0.18640(19) 0.0783(5) 0.75529(20) Uiso 0.0257(17) 4 1 d . . .
C10_11 C 0.1721(9) 0.0604(11) 0.7795(3) Uiso 0.0259(11) 4 1 d . . .
C10_12 C 0.1230(10) 0.0908(9) 0.7857(5) Uiso 0.0313(13) 4 1 d . . .
C10_13 C 0.0689(8) 0.0582(14) 0.7810(4) Uiso 0.0394(14) 4 1 d . . .
C10_14 C 0.0494(13) 0.0433(15) 0.8044(6) Uiso 0.0401(15) 4 1 d . . .
C10_22 C 0.1422(4) 0.1428(9) 0.7202(4) Uiso 0.0313(13) 4 1 d . . .
C10_23 C 0.0888(5) 0.1622(7) 0.7027(4) Uiso 0.0394(14) 4 1 d . . .
C10_24 C 0.0828(13) 0.2239(8) 0.7011(6) Uiso 0.0401(15) 4 1 d . . .
C10_31 C 0.2203(12) 0.0326(9) 0.7471(3) Uiso 0.0259(11) 4 1 d . . .
C10_32 C 0.2339(11) -0.0140(7) 0.7656(5) Uiso 0.0313(13) 4 1 d . . .
C10_33 C 0.2870(8) -0.0450(8) 0.7644(6) Uiso 0.0394(14) 4 1 d . . .
C10_34 C 0.2764(14) -0.1002(10) 0.7517(7) Uiso 0.0401(15) 4 1 d . . .
C10_41 C 0.2240(8) 0.1283(7) 0.7596(6) Uiso 0.0259(11) 4 1 d . . .
C10_42 C 0.2752(8) 0.1239(6) 0.7484(5) Uiso 0.0313(13) 4 1 d . . .
C10_43 C 0.3204(8) 0.1657(12) 0.75827(17) Uiso 0.0394(14) 4 1 d . . .
N11 N 0.7250(6) 0.7375(8) 0.4455(3) Uiso 0.0257(17) 4 1 d . . .
C11_11 C 0.7396(11) 0.7170(9) 0.4217(4) Uiso 0.0259(11) 4 1 d . . .
C11_12 C 0.7093(9) 0.7467(13) 0.3985(3) Uiso 0.0313(13) 4 1 d . . .
C11_13 C 0.7469(13) 0.7833(9) 0.3870(6) Uiso 0.0394(14) 4 1 d . . .
C11_14 C 0.7939(13) 0.7531(15) 0.3788(7) Uiso 0.0401(15) 4 1 d . . .
C11_21 C 0.6640(7) 0.7390(12) 0.4473(3) Uiso 0.0259(11) 4 1 d . . .
C11_22 C 0.6230(7) 0.7469(9) 0.4226(5) Uiso 0.0313(13) 4 1 d . . .
C11_23 C 0.6061(10) 0.8059(10) 0.4168(6) Uiso 0.0394(14) 4 1 d . . .
C11_24 C 0.6459(15) 0.8374(12) 0.4044(7) Uiso 0.0401(15) 4 1 d . . .
C11_31 C 0.7767(6) 0.7080(10) 0.4599(3) Uiso 0.0259(11) 4 1 d . . .
C11_32 C 0.7643(11) 0.6539(6) 0.47093(6) Uiso 0.0313(13) 4 1 d . . .
C11_34 C 0.8301(12) 0.6913(12) 0.5097(3) Uiso 0.0401(15) 4 1 d . . .
C11_41 C 0.7639(7) 0.7718(10) 0.4338(4) Uiso 0.0259(11) 4 1 d . . .
C11_42 C 0.8255(6) 0.7654(9) 0.4461(6) Uiso 0.0313(13) 4 1 d . . .
C11_43 C 0.8428(11) 0.7071(9) 0.4533(5) Uiso 0.0394(14) 4 1 d . . .
C11_44 C 0.8845(15) 0.7019(13) 0.4780(5) Uiso 0.0401(15) 4 1 d . . .
N12 N 0.8294(6) 0.4484(2) 0.3070(3) Uiso 0.0257(17) 4 1 d . . .
C12_12 C 0.8599(2) 0.5477(3) 0.3143(3) Uiso 0.0313(13) 4 1 d . . .
C12_14 C 0.9662(4) 0.556(2) 0.3270(10) Uiso 0.0401(15) 4 0.5 d . . .
C12_21 C 0.7940(10) 0.4001(6) 0.3115(5) Uiso 0.0259(11) 4 1 d . . .
C12_22 C 0.8063(10) 0.3476(4) 0.2990(6) Uiso 0.0313(13) 4 1 d . . .
C12_23 C 0.8566(13) 0.3512(6) 0.2872(6) Uiso 0.0394(14) 4 1 d . . .
C12_24 C 0.8733(13) 0.2970(7) 0.2775(7) Uiso 0.0401(15) 4 1 d . . .
C12_31 C 0.8172(14) 0.4514(5) 0.2788(3) Uiso 0.0259(11) 4 1 d . . .
C12_32 C 0.8279(13) 0.5072(8) 0.2688(3) Uiso 0.0313(13) 4 1 d . . .
C12_33 C 0.8042(15) 0.5139(10) 0.2411(3) Uiso 0.0394(14) 4 1 d . . .
C12_34 C 0.8158(16) 0.5694(11) 0.2310(4) Uiso 0.0401(15) 4 1 d . . .
C12_41 C 0.8867(8) 0.4279(14) 0.3205(3) Uiso 0.0259(11) 4 1 d . . .
C12_42 C 0.9216(6) 0.4043(12) 0.3034(4) Uiso 0.0313(13) 4 1 d . . .
C12_43 C 0.9799(6) 0.3865(11) 0.3167(5) Uiso 0.0394(14) 4 1 d . . .
C12_44 C 1.0268(8) 0.4183(15) 0.3093(7) Uiso 0.0401(15) 4 1 d . . .
N13 N 0.5550(8) 0.2480(6) 0.1028(3) Uiso 0.0257(17) 4 1 d . . .
C13_11 C 0.5810(8) 0.2339(12) 0.0811(4) Uiso 0.0259(11) 4 1 d . . .
C13_12 C 0.5414(8) 0.2050(13) 0.0599(4) Uiso 0.0313(13) 4 1 d . . .
C13_13 C 0.5699(12) 0.1634(12) 0.0464(5) Uiso 0.0394(14) 4 1 d . . .
C13_14 C 0.5370(14) 0.1498(14) 0.0204(4) Uiso 0.0401(15) 4 1 d . . .
C13_21 C 0.5375(12) 0.2115(7) 0.1220(5) Uiso 0.0259(11) 4 1 d . . .
C13_22 C 0.5681(8) 0.1571(8) 0.1259(6) Uiso 0.0313(13) 4 1 d . . .
C13_23 C 0.5301(10) 0.1083(8) 0.1263(6) Uiso 0.0394(14) 4 1 d . . .
C13_24 C 0.5582(14) 0.0611(9) 0.1421(7) Uiso 0.0401(15) 4 1 d . . .
C13_31 C 0.5102(7) 0.2908(8) 0.0939(6) Uiso 0.0259(11) 4 1 d . . .
C13_32 C 0.5295(10) 0.3382(9) 0.0801(6) Uiso 0.0313(13) 4 1 d . . .
C13_33 C 0.4899(11) 0.3867(9) 0.0764(7) Uiso 0.0394(14) 4 1 d . . .
C13_34 C 0.5092(14) 0.4342(8) 0.0626(7) Uiso 0.0401(15) 4 1 d . . .
C13_41 C 0.6048(6) 0.2655(13) 0.1230(4) Uiso 0.0259(11) 4 1 d . . .
C13_42 C 0.5892(9) 0.2848(13) 0.1467(3) Uiso 0.0313(13) 4 1 d . . .
C13_43 C 0.6322(10) 0.3224(10) 0.1625(5) Uiso 0.0394(14) 4 1 d . . .
C13_44 C 0.6915(9) 0.2999(15) 0.1680(7) Uiso 0.0401(15) 4 1 d . . .
N14 N 0.2287(7) 0.9915(6) 0.4988(4) Uiso 0.0257(17) 4 1 d . . .
C14_11 C 0.2764(9) 1.0012(6) 0.4858(6) Uiso 0.0259(11) 4 1 d . . .
C14_12 C 0.2800(8) 1.0596(8) 0.4769(5) Uiso 0.0313(13) 4 1 d . . .
C14_13 C 0.3375(9) 1.0754(11) 0.4731(5) Uiso 0.0394(14) 4 1 d . . .
C14_14 C 0.3856(9) 1.0571(16) 0.4939(6) Uiso 0.0401(15) 4 1 d . . .
C14_21 C 0.2341(11) 0.9397(8) 0.5143(4) Uiso 0.0259(11) 4 1 d . . .
C14_22 C 0.2597(10) 0.8920(7) 0.5033(4) Uiso 0.0313(13) 4 1 d . . .
C14_23 C 0.3144(11) 0.8715(12) 0.5194(5) Uiso 0.0394(14) 4 1 d . . .
C14_24 C 0.3370(12) 0.8203(12) 0.5097(7) Uiso 0.0401(15) 4 1 d . . .
C14_31 C 0.1707(8) 0.9835(15) 0.4824(4) Uiso 0.0259(11) 4 1 d . . .
C14_32 C 0.1250(9) 0.975(3) 0.4968(6) Uiso 0.0313(13) 4 0.5 d . . .
C14_33 C 0.0697(11) 0.956(3) 0.4810(7) Uiso 0.0394(14) 4 0.5 d . . .
C14_34 C 0.0322(19) 0.927(3) 0.4956(12) Uiso 0.0401(15) 4 0.5 d . . .
C14_41 C 0.2391(9) 1.0444(8) 0.5134(5) Uiso 0.0259(11) 4 1 d . . .
C14_42 C 0.1957(12) 1.0884(8) 0.5043(4) Uiso 0.0313(13) 4 1 d . . .
C14_43 C 0.1945(14) 1.1335(10) 0.5230(4) Uiso 0.0394(14) 4 1 d . . .
C14_44 C 0.1564(15) 1.1810(9) 0.5128(6) Uiso 0.0401(15) 4 1 d . . .

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1a Cu4a . . 2.551(5) no
I1a Cu4d . 3_445 2.572(6) no
I1b Cu4b . . 2.453(9) no
I1b Cu4c . 3_455 2.582(7) no
I2a Cu1a . . 2.661(7) no
I2a Cu1d . 3_445 2.649(7) no
I2a Cu2a . . 2.484(6) no
I2b Cu1b . . 2.575(7) no
I2b Cu1c . 3_455 2.635(8) no
I2b Cu2b . . 2.566(6) no
I2c Cu1b . 3_545 2.691(7) no
I2c Cu1c . . 2.714(7) no
I2c Cu2c . . 2.609(7) no
I2d Cu1a . 3_555 2.643(6) no
I2d Cu1d . . 2.653(8) no
I2d Cu2d . . 2.458(6) no
I3a Cu3d . 3_545 2.698(6) no
I3a Cu8d . 3_545 2.569(7) no
I3b Cu3c . 3_445 2.617(6) no
I3b Cu7b . . 2.576(9) no
I3c Cu3b . 3_555 2.547(6) no
I3c Cu8b . 3_555 2.574(6) no
I3d Cu3a . 3_455 2.631(6) no
I3d Cu7d . . 2.551(7) no
I4a Cu1a . 3_545 2.619(6) no
I4b Cu1b . 3_445 2.563(6) no
I4c Cu1c . 3_555 2.401(8) no
I4d Cu1d . 3_455 2.611(8) no
I5a Cu2d . 1_545 2.622(6) no
I5a Cu4a . 3_545 2.552(6) no
I5b Cu2c . 1_455 2.592(8) no
I5b Cu4b . 3_445 2.671(7) no
I5c Cu2b . 1_655 2.688(7) no
I5c Cu4c . 3_555 2.682(8) no
I5d Cu2a . 1_565 2.570(6) no
I5d Cu4d . 3_455 2.613(6) no
I6a Cu3a . . 2.665(7) no
I6a Cu3d . 3_545 2.632(5) no
I6a Cu5a . . 2.671(7) no
I6b Cu3b . . 2.722(6) no
I6c Cu3b . 3_555 2.615(6) no
I6c Cu3c . . 2.573(7) no
I6c Cu5c . . 2.629(6) no
I6d Cu8d . . 2.666(7) no
I7a Cu4a . . 2.497(6) no
I7b Cu2b . . 2.664(6) no
I7b Cu4b . . 2.591(9) no
I7d Cu4d . . 2.509(7) no
I7c Cu2c . . 2.481(9) no
I7c Cu4c . . 2.572(7) no
I8a Cu5a . . 2.623(9) no
I8b Cu5b . . 2.417(8) no
I8c Cu5c . . 2.529(6) no
I8d Cu5d . . 2.569(6) no
I9a Cu3d . 3_545 2.611(5) no
I9a Cu5a . . 2.669(8) no
I9a Cu5d . 3_545 2.621(7) no
I9b Cu3c . 3_445 2.660(6) no
I9b Cu5b . . 2.590(8) no
I9b Cu5c . 3_445 2.735(6) no
I9c Cu3b . 3_555 2.689(5) no
I9c Cu5b . 3_555 2.686(7) no
I9d Cu3a . 3_455 2.634(6) no
I9d Cu5a . 3_455 2.737(8) no
I9d Cu5d . . 2.616(6) no
I10b Cu6b . . 2.592(7) no
I10b Cu8b . . 2.665(6) no
I10d Cu6d . . 2.576(7) no
I10d Cu8d . . 2.693(7) no
I11a Cu6d . 3_545 2.597(8) no
I11a Cu7d . 3_545 2.727(7) no
I11c Cu6b . 3_555 2.708(6) no
I12b Cu6b . . 2.537(6) no
I12b Cu7b . . 2.671(7) no
I12d Cu6d . . 2.533(8) no
I12d Cu7d . . 2.704(7) no
Cu2a Cu4a . . 2.580(8) no
Cu2b Cu4b . . 2.450(10) no
Cu2c Cu4c . . 2.507(9) no
Cu2d Cu4d . . 2.579(7) no
Cu4b Cu4c . 3_455 2.481(11) no
Cu6b Cu7b . . 2.558(9) no
Cu6b Cu8b . . 2.546(7) no
Cu6d Cu7d . . 2.619(9) no
Cu6d Cu8d . . 2.599(9) no
N1 C1_11 . . 1.54(2) no
N1 C1_21 . . 1.54(3) no
N1 C1_31 . . 1.54(2) no
N1 C1_41 . . 1.54(2) no
C1_11 C1_12 . . 1.54(2) no
C1_12 C1_13 . . 1.54(3) no
C1_13 C1_14 . . 1.54(3) no
C1_21 C1_22 . . 1.54(4) no
C1_22 C1_23 . . 1.54(3) no
C1_23 C1_24 . . 1.54(3) no
C1_31 C1_32 . . 1.54(2) no
C1_32 C1_33 . . 1.54(3) no
C1_33 C1_34 . . 1.54(3) no
C1_41 C1_42 . . 1.54(3) no
C1_42 C1_43 . . 1.54(4) no
C1_43 C1_44 . . 1.54(5) no
N2 C2_11 . . 1.54(2) no
N2 C2_21 . . 1.54(3) no
N2 C2_31 . . 1.54(3) no
N2 C2_41 . . 1.54(3) no
C2_11 C2_12 . . 1.54(3) no
C2_12 C2_13 . . 1.54(3) no
C2_13 C2_14 . . 1.54(4) no
C2_21 C2_22 . . 1.54(3) no
C2_22 C2_23 . . 1.54(4) no
C2_23 C2_24 . . 1.54(4) no
C2_31 C2_32 . . 1.54(3) no
C2_32 C2_33 . . 1.54(4) no
C2_33 C2_34 . . 1.54(3) no
C2_41 C2_42 . . 1.54(3) no
C2_42 C2_43 . . 1.54(3) no
C2_43 C2_44 . . 1.54(3) no
N3 C3_11 . . 1.54(3) no
N3 C3_21 . . 1.54(3) no
N3 C3_31 . . 1.54(3) no
N3 C3_41 . . 1.54(3) no
C3_11 C3_12 . . 1.54(3) no
C3_11 C3_12b . . 1.54(3) no
C3_12 C3_13 . . 1.54(6) no
C3_13 C3_14 . . 1.54(7) no
C3_12b C3_13b . . 1.54(5) no
C3_13b C3_14b . . 1.54(7) no
C3_21 C3_22 . . 1.54(3) no
C3_22 C3_23 . . 1.54(3) no
C3_23 C3_24 . . 1.54(4) no
C3_31 C3_32 . . 1.54(4) no
C3_32 C3_33 . . 1.54(3) no
C3_33 C3_34 . . 1.54(4) no
C3_41 C3_42 . . 1.54(3) no
C3_42 C3_43 . . 1.54(3) no
C3_43 C3_44 . . 1.54(4) no
N4 C4_11 . . 1.54(3) no
N4 C4_21 . . 1.54(3) no
N4 C4_31 . . 1.54(2) no
N4 C4_41 . . 1.54(3) no
C4_11 C4_12 . . 1.54(3) no
C4_12 C4_13 . . 1.54(3) no
C4_13 C4_14 . . 1.54(3) no
C4_21 C4_22 . . 1.54(3) no
C4_22 C4_23 . . 1.54(4) no
C4_23 C4_24 . . 1.54(3) no
C4_31 C4_32 . . 1.54(3) no
C4_32 C4_33 . . 1.54(3) no
C4_33 C4_34 . . 1.54(4) no
C4_41 C4_42 . . 1.54(3) no
C4_42 C4_43 . . 1.54(4) no
C4_43 C4_44 . . 1.54(5) no
N5 C5_11 . . 1.54(2) no
N5 C5_21 . . 1.54(3) no
N5 C5_31 . . 1.54(3) no
N5 C5_41 . . 1.54(3) no
C5_11 C5_12 . . 1.54(3) no
C5_12 C5_13 . . 1.54(3) no
C5_13 C5_14 . . 1.54(4) no
C5_21 C5_22 . . 1.54(3) no
C5_22 C5_23 . . 1.54(4) no
C5_23 C5_24 . . 1.54(4) no
C5_31 C5_32 . . 1.54(3) no
C5_32 C5_33 . . 1.54(3) no
C5_33 C5_34 . . 1.54(4) no
C5_41 C5_42 . . 1.54(3) no
C5_42 C5_43 . . 1.54(3) no
C5_43 C5_44 . . 1.54(3) no
N6 C6_11 . . 1.54(3) no
N6 C6_21 . . 1.54(3) no
N6 C6_31 . . 1.54(3) no
N6 C6_41 . . 1.54(3) no
C6_11 C6_12 . . 1.54(3) no
C6_12 C6_13 . . 1.54(4) no
C6_13 C6_14 . . 1.54(4) no
C6_21 C6_22 . . 1.54(3) no
C6_22 C6_23 . . 1.54(4) no
C6_23 C6_24 . . 1.54(4) no
C6_31 C6_32 . . 1.54(3) no
C6_32 C6_33 . . 1.54(3) no
C6_33 C6_34 . . 1.54(4) no
C6_41 C6_42 . . 1.54(4) no
C6_42 C6_43 . . 1.54(3) no
C6_43 C6_44 . . 1.54(4) no
N7 C7_11 . . 1.54(3) no
N7 C7_21 . . 1.54(3) no
N7 C7_31 . . 1.54(2) no
N7 C7_41 . . 1.54(2) no
C7_11 C7_12 . . 1.54(2) no
C7_12 C7_13 . . 1.54(3) no
C7_13 C7_14 . . 1.54(3) no
C7_21 C7_22 . . 1.54(3) no
C7_22 C7_23 . . 1.54(4) no
C7_23 C7_24 . . 1.54(3) no
C7_31 C7_32 . . 1.54(3) no
C7_32 C7_33 . . 1.54(3) no
C7_33 C7_34 . . 1.54(3) no
C7_41 C7_42 . . 1.54(3) no
C7_42 C7_43 . . 1.54(3) no
C7_43 C7_44 . . 1.54(4) no
N8 C8_11 . . 1.54(2) no
N8 C8_21 . . 1.54(3) no
N8 C8_31 . . 1.54(3) no
N8 C8_41 . . 1.54(3) no
C8_11 C8_12 . . 1.54(4) no
C8_12 C8_13 . . 1.54(2) no
C8_13 C8_14 . . 1.54(4) no
C8_21 C8_22 . . 1.54(2) no
C8_22 C8_23 . . 1.54(4) no
C8_23 C8_24 . . 1.54(4) no
C8_31 C8_32 . . 1.54(3) no
C8_32 C8_33 . . 1.54(3) no
C8_33 C8_34 . . 1.54(4) no
C8_41 C8_42 . . 1.54(3) no
C8_42 C8_43 . . 1.54(4) no
C8_43 C8_44 . . 1.54(5) no
N9 C9_11 . . 1.54(3) no
N9 C9_21 . . 1.54(3) no
N9 C9_31 . . 1.54(3) no
N9 C9_41 . . 1.54(3) no
C9_11 C9_12 . . 1.54(3) no
C9_12 C9_13 . . 1.54(3) no
C9_13 C9_14 . . 1.54(4) no
C9_21 C9_22 . . 1.54(3) no
C9_22 C9_23 . . 1.54(3) no
C9_23 C9_24 . . 1.54(4) no
C9_31 C9_32 . . 1.54(3) no
C9_32 C9_33 . . 1.54(3) no
C9_33 C9_34 . . 1.54(3) no
C9_41 C9_42 . . 1.54(4) no
C9_41 C9_42b . . 1.54(4) no
C9_42 C9_43 . . 1.54(6) no
C9_43 C9_44 . . 1.54(6) no
C9_43 C14_33 . 1_655 1.49(8) no
C9_44 C14_31 . 1_655 1.57(6) no
C9_42b C9_43b . . 1.54(7) no
C9_43b C9_44b . . 1.54(5) no
N10 C10_11 . . 1.54(2) no
N10 C10_31 . . 1.54(3) no
N10 C10_41 . . 1.54(2) no
C10_11 C10_12 . . 1.54(4) no
C10_12 C10_13 . . 1.54(4) no
C10_13 C10_14 . . 1.54(4) no
C10_22 C10_23 . . 1.54(2) no
C10_23 C10_24 . . 1.54(3) no
C10_31 C10_32 . . 1.54(3) no
C10_32 C10_33 . . 1.54(3) no
C10_33 C10_34 . . 1.54(4) no
C10_41 C10_42 . . 1.54(4) no
C10_42 C10_43 . . 1.54(3) no
N11 C11_11 . . 1.54(3) no
N11 C11_21 . . 1.54(2) no
N11 C11_31 . . 1.54(2) no
N11 C11_41 . . 1.54(3) no
C11_11 C11_12 . . 1.54(3) no
C11_11 C11_41 . . 1.58(3) no
C11_12 C11_13 . . 1.54(4) no
C11_13 C11_14 . . 1.54(5) no
C11_21 C11_22 . . 1.54(3) no
C11_22 C11_23 . . 1.54(3) no
C11_23 C11_24 . . 1.54(5) no
C11_31 C11_32 . . 1.54(3) no
C11_41 C11_42 . . 1.54(2) no
C11_42 C11_43 . . 1.54(3) no
C11_43 C11_44 . . 1.54(4) no
N12 C12_21 . . 1.54(2) no
N12 C12_31 . . 1.54(2) no
N12 C12_41 . . 1.54(2) no
C12_21 C12_22 . . 1.54(3) no
C12_22 C12_23 . . 1.54(5) no
C12_23 C12_24 . . 1.54(3) no
C12_31 C12_32 . . 1.54(3) no
C12_32 C12_33 . . 1.54(3) no
C12_33 C12_34 . . 1.54(4) no
C12_41 C12_42 . . 1.54(3) no
C12_42 C12_43 . . 1.54(2) no
C12_43 C12_44 . . 1.54(4) no
N13 C13_11 . . 1.54(3) no
N13 C13_21 . . 1.54(3) no
N13 C13_31 . . 1.54(3) no
N13 C13_41 . . 1.54(2) no
C13_11 C13_12 . . 1.54(3) no
C13_12 C13_13 . . 1.54(4) no
C13_13 C13_14 . . 1.54(3) no
C13_21 C13_22 . . 1.54(3) no
C13_22 C13_23 . . 1.54(3) no
C13_23 C13_24 . . 1.54(4) no
C13_31 C13_32 . . 1.54(4) no
C13_32 C13_33 . . 1.54(3) no
C13_33 C13_34 . . 1.54(4) no
C13_41 C13_42 . . 1.54(3) no
C13_42 C13_43 . . 1.54(3) no
C13_43 C13_44 . . 1.54(3) no
N14 C14_11 . . 1.54(3) no
N14 C14_21 . . 1.54(3) no
N14 C14_31 . . 1.54(2) no
N14 C14_41 . . 1.54(3) no
C14_11 C14_12 . . 1.54(3) no
C14_12 C14_13 . . 1.54(3) no
C14_13 C14_14 . . 1.54(4) no
C14_21 C14_22 . . 1.54(3) no
C14_22 C14_23 . . 1.54(3) no
C14_23 C14_24 . . 1.54(4) no
C14_31 C14_32 . . 1.54(4) no
C14_32 C14_33 . . 1.54(5) no
C14_33 C14_34 . . 1.54(8) no
C14_41 C14_42 . . 1.54(3) no
C14_42 C14_43 . . 1.54(3) no
C14_43 C14_44 . . 1.54(4) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu4a I1a Cu4d . . 3_445 63.44(17) no
Cu4b I1b Cu4c . . 3_455 59.0(3) no
Cu1a I2a Cu1d . . 3_445 66.6(2) no
Cu1a I2a Cu2a . . . 73.7(2) no
Cu1d I2a Cu2a 3_445 . . 67.2(2) no
Cu1b I2b Cu1c . . 3_455 68.8(2) no
Cu1b I2b Cu2b . . . 70.9(2) no
Cu1c I2b Cu2b 3_455 . . 70.9(2) no
Cu1b I2c Cu1c 3_545 . . 66.0(2) no
Cu1b I2c Cu2c 3_545 . . 75.0(2) no
Cu1c I2c Cu2c . . . 79.6(2) no
Cu1a I2d Cu1d 3_555 . . 66.8(2) no
Cu1a I2d Cu2d 3_555 . . 66.19(16) no
Cu1d I2d Cu2d . . . 69.1(2) no
Cu3d I3a Cu8d 3_545 . 3_545 64.86(19) no
Cu3c I3b Cu7b 3_445 . . 64.2(2) no
Cu3b I3c Cu8b 3_555 . 3_555 65.83(17) no
Cu3a I3d Cu7d 3_455 . . 63.5(2) no
Cu2d I5a Cu4a 1_545 . 3_545 90.91(19) no
Cu2c I5b Cu4b 1_455 . 3_445 86.4(3) no
Cu2b I5c Cu4c 1_655 . 3_555 86.6(2) no
Cu2a I5d Cu4d 1_565 . 3_455 91.0(2) no
Cu3a I6a Cu3d . . 3_545 69.90(18) no
Cu3a I6a Cu5a . . . 71.3(2) no
Cu3d I6a Cu5a 3_545 . . 69.2(2) no
Cu3b I6c Cu3c 3_555 . . 71.1(2) no
Cu3b I6c Cu5c 3_555 . . 75.36(18) no
Cu3c I6c Cu5c . . . 72.91(18) no
Cu2b I7b Cu4b . . . 55.6(2) no
Cu2c I7c Cu4c . . . 59.5(2) no
Cu3d I9a Cu5a 3_545 . . 69.5(2) no
Cu3d I9a Cu5d 3_545 . 3_545 75.28(17) no
Cu5a I9a Cu5d . . 3_545 73.0(2) no
Cu3c I9b Cu5b 3_445 . . 81.8(2) no
Cu3c I9b Cu5c 3_445 . 3_445 69.91(18) no
Cu5b I9b Cu5c . . 3_445 76.4(2) no
Cu3b I9c Cu5b 3_555 . 3_555 80.54(19) no
Cu3a I9d Cu5a 3_455 . 3_455 70.7(2) no
Cu3a I9d Cu5d 3_455 . . 77.95(19) no
Cu5a I9d Cu5d 3_455 . . 72.0(2) no
Cu6b I10b Cu8b . . . 57.92(17) no
Cu6d I10d Cu8d . . . 59.1(2) no
Cu6d I11a Cu7d 3_545 . 3_545 58.9(2) no
Cu6b I12b Cu7b . . . 58.8(2) no
Cu6d I12d Cu7d . . . 59.9(2) no
I2a Cu1a I2d . . 3_445 110.2(2) no
I2a Cu1a I4a . . 3_455 111.8(2) no
I2d Cu1a I4a 3_445 . 3_455 112.2(2) no
I2b Cu1b I2c . . 3_455 112.8(3) no
I2b Cu1b I4b . . 3_555 116.6(3) no
I2c Cu1b I4b 3_455 . 3_555 113.8(2) no
I2b Cu1c I2c 3_545 . . 110.2(3) no
I2b Cu1c I4c 3_545 . 3_445 118.3(3) no
I2c Cu1c I4c . . 3_445 115.5(3) no
I2a Cu1d I2d 3_555 . . 110.2(3) no
I2a Cu1d I4d 3_555 . 3_545 111.8(2) no
I2d Cu1d I4d . . 3_545 111.9(3) no
I2a Cu2a I5d . . 1_545 119.2(3) no
I2a Cu2a Cu4a . . . 153.7(3) no
I5d Cu2a Cu4a 1_545 . . 84.2(2) no
I2b Cu2b I5c . . 1_455 113.1(2) no
I2b Cu2b I7b . . . 112.8(3) no
I2b Cu2b Cu4b . . . 168.3(4) no
I5c Cu2b I7b 1_455 . . 107.0(2) no
I5c Cu2b Cu4b 1_455 . . 78.5(3) no
I7b Cu2b Cu4b . . . 60.7(2) no
I2c Cu2c I5b . . 1_655 111.6(3) no
I2c Cu2c I7c . . . 118.4(3) no
I2c Cu2c Cu4c . . . 156.9(4) no
I5b Cu2c I7c 1_655 . . 119.2(3) no
I5b Cu2c Cu4c 1_655 . . 84.3(3) no
I7c Cu2c Cu4c . . . 62.1(2) no
I2d Cu2d I5a . . 1_565 119.07(19) no
I2d Cu2d Cu4d . . . 159.9(3) no
I5a Cu2d Cu4d 1_565 . . 81.0(2) no
I3d Cu3a I6a 3_545 . . 114.1(2) no
I3d Cu3a I9d 3_545 . 3_545 111.4(2) no
I6a Cu3a I9d . . 3_545 108.3(2) no
I3c Cu3b I6b 3_445 . . 111.8(2) no
I3c Cu3b I6c 3_445 . 3_445 119.3(2) no
I3c Cu3b I9c 3_445 . 3_445 105.22(19) no
I6b Cu3b I6c . . 3_445 108.5(2) no
I6b Cu3b I9c . . 3_445 105.5(2) no
I6c Cu3b I9c 3_445 . 3_445 105.37(19) no
I3b Cu3c I6c 3_555 . . 117.5(3) no
I3b Cu3c I9b 3_555 . 3_555 108.7(2) no
I6c Cu3c I9b . . 3_555 108.8(2) no
I3a Cu3d I6a 3_455 . 3_455 114.54(18) no
I3a Cu3d I9a 3_455 . 3_455 108.43(18) no
I6a Cu3d I9a 3_455 . 3_455 109.1(2) no
I1a Cu4a I5a . . 3_455 114.7(2) no
I1a Cu4a I7a . . . 126.8(2) no
I1a Cu4a Cu2a . . . 142.4(3) no
I5a Cu4a I7a 3_455 . . 117.56(19) no
I5a Cu4a Cu2a 3_455 . . 73.1(2) no
I7a Cu4a Cu2a . . . 65.4(2) no
I1b Cu4b I5b . . 3_555 117.3(3) no
I1b Cu4b I7b . . . 129.1(3) no
I1b Cu4b Cu2b . . . 158.1(4) no
I1b Cu4b Cu4c . . 3_455 63.1(3) no
I5b Cu4b I7b 3_555 . . 108.5(3) no
I5b Cu4b Cu2b 3_555 . . 64.6(2) no
I5b Cu4b Cu4c 3_555 . 3_455 83.2(3) no
I7b Cu4b Cu2b . . . 63.7(3) no
I7b Cu4b Cu4c . . 3_455 146.8(4) no
Cu2b Cu4b Cu4c . . 3_455 96.6(3) no
I1b Cu4c I5c 3_545 . 3_445 119.4(3) no
I1b Cu4c I7c 3_545 . . 131.5(3) no
I1b Cu4c Cu2c 3_545 . . 141.1(3) no
I1b Cu4c Cu4b 3_545 . 3_545 57.9(2) no
I5c Cu4c I7c 3_445 . . 108.9(2) no
I5c Cu4c Cu2c 3_445 . . 71.5(3) no
I5c Cu4c Cu4b 3_445 . 3_545 78.1(3) no
I7c Cu4c Cu2c . . . 58.5(2) no
I7c Cu4c Cu4b . . 3_545 143.2(3) no
Cu2c Cu4c Cu4b . . 3_545 92.5(3) no
I1a Cu4d I5d 3_555 . 3_545 118.5(2) no
I1a Cu4d I7d 3_555 . . 128.1(2) no
I1a Cu4d Cu2d 3_555 . . 141.5(3) no
I5d Cu4d I7d 3_545 . . 112.9(2) no
I5d Cu4d Cu2d 3_545 . . 68.42(18) no
I7d Cu4d Cu2d . . . 65.49(19) no
I6a Cu5a I8a . . . 116.1(3) no
I6a Cu5a I9a . . . 106.2(3) no
I6a Cu5a I9d . . 3_545 105.1(3) no
I8a Cu5a I9a . . . 112.2(3) no
I8a Cu5a I9d . . 3_545 112.3(3) no
I9a Cu5a I9d . . 3_545 103.9(3) no
I8b Cu5b I9b . . . 123.7(3) no
I8b Cu5b I9c . . 3_445 122.2(3) no
I9b Cu5b I9c . . 3_445 107.6(3) no
I6c Cu5c I8c . . . 118.1(2) no
I6c Cu5c I9b . . 3_555 105.03(17) no
I8c Cu5c I9b . . 3_555 114.3(2) no
I8d Cu5d I9a . . 3_455 120.8(2) no
I8d Cu5d I9d . . . 116.2(2) no
I9a Cu5d I9d 3_455 . . 108.8(2) no
I10b Cu6b I11c . . 3_445 112.6(2) no
I10b Cu6b I12b . . . 140.6(2) no
I10b Cu6b Cu7b . . . 143.4(3) no
I10b Cu6b Cu8b . . . 62.48(18) no
I11c Cu6b I12b 3_445 . . 106.1(2) no
I11c Cu6b Cu7b 3_445 . . 63.2(2) no
I11c Cu6b Cu8b 3_445 . . 62.85(18) no
I12b Cu6b Cu7b . . . 63.2(2) no
I12b Cu6b Cu8b . . . 148.8(3) no
Cu7b Cu6b Cu8b . . . 86.6(2) no
I10d Cu6d I11a . . 3_455 112.8(3) no
I10d Cu6d I12d . . . 139.3(3) no
I10d Cu6d Cu7d . . . 140.6(3) no
I10d Cu6d Cu8d . . . 62.7(2) no
I11a Cu6d I12d 3_455 . . 107.8(3) no
I11a Cu6d Cu7d 3_455 . . 63.0(2) no
I11a Cu6d Cu8d 3_455 . . 63.9(2) no
I12d Cu6d Cu7d . . . 63.3(2) no
I12d Cu6d Cu8d . . . 144.1(3) no
Cu7d Cu6d Cu8d . . . 83.4(3) no
I3b Cu7b I12b . . . 109.0(3) no
I3b Cu7b Cu6b . . . 167.0(3) no
I12b Cu7b Cu6b . . . 58.0(2) no
I3d Cu7d I11a . . 3_455 126.8(2) no
I3d Cu7d I12d . . . 109.2(2) no
I3d Cu7d Cu6d . . . 165.6(3) no
I11a Cu7d I12d 3_455 . . 99.5(2) no
I11a Cu7d Cu6d 3_455 . . 58.1(2) no
I12d Cu7d Cu6d . . . 56.8(2) no
I3c Cu8b I10b 3_445 . . 121.9(2) no
I3c Cu8b Cu6b 3_445 . . 169.9(3) no
I10b Cu8b Cu6b . . . 59.60(18) no
I3a Cu8d I6d 3_455 . . 115.6(2) no
I3a Cu8d I10d 3_455 . . 119.5(2) no
I3a Cu8d Cu6d 3_455 . . 160.0(3) no
I6d Cu8d I10d . . . 105.9(2) no
I6d Cu8d Cu6d . . . 82.5(2) no
I10d Cu8d Cu6d . . . 58.2(2) no
C1_11 N1 C1_21 . . . 107.5(17) no
C1_11 N1 C1_31 . . . 99.8(12) no
C1_11 N1 C1_41 . . . 120.2(17) no
C1_21 N1 C1_31 . . . 139.2(18) no
C1_21 N1 C1_41 . . . 63.4(14) no
C1_31 N1 C1_41 . . . 125.6(19) no
N1 C1_11 C1_12 . . . 114.0(13) no
C1_11 C1_12 C1_13 . . . 114.0(17) no
C1_12 C1_13 C1_14 . . . 114.0(19) no
N1 C1_21 C1_22 . . . 114.0(17) no
C1_21 C1_22 C1_23 . . . 114(2) no
C1_22 C1_23 C1_24 . . . 114(2) no
N1 C1_31 C1_32 . . . 114.0(13) no
C1_31 C1_32 C1_33 . . . 114.0(18) no
C1_32 C1_33 C1_34 . . . 114.0(19) no
N1 C1_41 C1_42 . . . 114.0(16) no
C1_41 C1_42 C1_43 . . . 114.0(19) no
C1_42 C1_43 C1_44 . . . 114(3) no
C2_11 N2 C2_21 . . . 114(2) no
C2_11 N2 C2_31 . . . 110.8(18) no
C2_11 N2 C2_41 . . . 105.9(15) no
C2_21 N2 C2_31 . . . 115.2(18) no
C2_21 N2 C2_41 . . . 114.9(17) no
C2_31 N2 C2_41 . . . 93.9(17) no
N2 C2_11 C2_12 . . . 114.0(17) no
C2_11 C2_12 C2_13 . . . 114(2) no
C2_12 C2_13 C2_14 . . . 114(2) no
N2 C2_21 C2_22 . . . 114.0(14) no
C2_21 C2_22 C2_23 . . . 114.0(18) no
C2_22 C2_23 C2_24 . . . 114(2) no
N2 C2_31 C2_32 . . . 114.0(19) no
C2_31 C2_32 C2_33 . . . 114(2) no
C2_32 C2_33 C2_34 . . . 114(2) no
N2 C2_41 C2_42 . . . 114.0(17) no
C2_41 C2_42 C2_43 . . . 114.0(18) no
C2_42 C2_43 C2_44 . . . 114(2) no
C3_11 N3 C3_21 . . . 116.9(16) no
C3_11 N3 C3_31 . . . 97.3(18) no
C3_11 N3 C3_41 . . . 111.3(16) no
C3_21 N3 C3_31 . . . 104.1(16) no
C3_21 N3 C3_41 . . . 123.7(15) no
C3_31 N3 C3_41 . . . 96.8(16) no
N3 C3_11 C3_12 . . . 114.0(18) no
N3 C3_11 C3_12b . . . 114(2) no
C3_12 C3_11 C3_12b . . . 124(2) no
C3_11 C3_12 C3_13 . . . 114(2) no
C3_12 C3_13 C3_14 . . . 114(4) no
C3_11 C3_12b C3_13b . . . 114(3) no
C3_12b C3_13b C3_14b . . . 114(4) no
N3 C3_21 C3_22 . . . 114.0(16) no
C3_21 C3_22 C3_23 . . . 114.0(19) no
C3_22 C3_23 C3_24 . . . 114(2) no
N3 C3_31 C3_32 . . . 114.0(18) no
C3_31 C3_32 C3_33 . . . 114(2) no
C3_32 C3_33 C3_34 . . . 114(2) no
N3 C3_41 C3_42 . . . 114.0(19) no
C3_41 C3_42 C3_43 . . . 114.0(18) no
C3_42 C3_43 C3_44 . . . 114(2) no
C4_11 N4 C4_21 . . . 119.8(16) no
C4_11 N4 C4_31 . . . 110.1(15) no
C4_11 N4 C4_41 . . . 99.0(18) no
C4_21 N4 C4_31 . . . 105.5(19) no
C4_21 N4 C4_41 . . . 106.0(16) no
C4_31 N4 C4_41 . . . 116.9(18) no
N4 C4_11 C4_12 . . . 114.0(17) no
C4_11 C4_12 C4_13 . . . 114.0(18) no
C4_12 C4_13 C4_14 . . . 114(2) no
N4 C4_21 C4_22 . . . 114.0(16) no
C4_21 C4_22 C4_23 . . . 114(2) no
C4_22 C4_23 C4_24 . . . 114(2) no
N4 C4_31 C4_32 . . . 114.0(14) no
C4_31 C4_32 C4_33 . . . 114.0(15) no
C4_32 C4_33 C4_34 . . . 114(2) no
N4 C4_41 C4_42 . . . 114.0(17) no
C4_41 C4_42 C4_43 . . . 114(2) no
C4_42 C4_43 C4_44 . . . 114(2) no
C5_11 N5 C5_21 . . . 106.2(18) no
C5_11 N5 C5_31 . . . 133.7(19) no
C5_11 N5 C5_41 . . . 105.8(14) no
C5_21 N5 C5_31 . . . 99.5(14) no
C5_21 N5 C5_41 . . . 111.2(19) no
C5_31 N5 C5_41 . . . 99.7(16) no
N5 C5_11 C5_12 . . . 114.0(13) no
C5_11 C5_12 C5_13 . . . 114.0(15) no
C5_12 C5_13 C5_14 . . . 114(2) no
N5 C5_21 C5_22 . . . 114.0(15) no
C5_21 C5_22 C5_23 . . . 114(2) no
C5_22 C5_23 C5_24 . . . 114(2) no
N5 C5_31 C5_32 . . . 114.0(14) no
C5_31 C5_32 C5_33 . . . 114.0(19) no
C5_32 C5_33 C5_34 . . . 114(2) no
N5 C5_41 C5_42 . . . 114.0(13) no
C5_41 C5_42 C5_43 . . . 114.0(17) no
C5_42 C5_43 C5_44 . . . 114(2) no
C6_11 N6 C6_21 . . . 116.2(17) no
C6_11 N6 C6_31 . . . 108.7(17) no
C6_11 N6 C6_41 . . . 117.3(17) no
C6_21 N6 C6_31 . . . 104.7(19) no
C6_21 N6 C6_41 . . . 98.0(15) no
C6_31 N6 C6_41 . . . 111.0(16) no
N6 C6_11 C6_12 . . . 114(2) no
C6_11 C6_12 C6_13 . . . 114(2) no
C6_12 C6_13 C6_14 . . . 114(2) no
N6 C6_21 C6_22 . . . 114.0(16) no
C6_21 C6_22 C6_23 . . . 114(2) no
C6_22 C6_23 C6_24 . . . 114(2) no
N6 C6_31 C6_32 . . . 114.0(14) no
C6_31 C6_32 C6_33 . . . 114.0(18) no
C6_32 C6_33 C6_34 . . . 114(3) no
N6 C6_41 C6_42 . . . 114.0(16) no
C6_41 C6_42 C6_43 . . . 114.0(18) no
C6_42 C6_43 C6_44 . . . 114(2) no
C7_11 N7 C7_21 . . . 106.2(17) no
C7_11 N7 C7_31 . . . 104.4(15) no
C7_11 N7 C7_41 . . . 113.5(19) no
C7_21 N7 C7_31 . . . 110.2(16) no
C7_21 N7 C7_41 . . . 94.9(14) no
C7_31 N7 C7_41 . . . 126.0(16) no
N7 C7_11 C7_12 . . . 114.0(17) no
C7_11 C7_12 C7_13 . . . 114.0(17) no
C7_12 C7_13 C7_14 . . . 114(2) no
N7 C7_21 C7_22 . . . 114.0(16) no
C7_21 C7_22 C7_23 . . . 114(2) no
C7_22 C7_23 C7_24 . . . 114(3) no
N7 C7_31 C7_32 . . . 114.0(18) no
C7_31 C7_32 C7_33 . . . 114(2) no
C7_32 C7_33 C7_34 . . . 114(2) no
N7 C7_41 C7_42 . . . 114.0(16) no
C7_41 C7_42 C7_43 . . . 114(2) no
C7_42 C7_43 C7_44 . . . 114(3) no
C8_11 N8 C8_21 . . . 121.0(17) no
C8_11 N8 C8_31 . . . 113.0(19) no
C8_11 N8 C8_41 . . . 92.6(19) no
C8_21 N8 C8_31 . . . 112.3(18) no
C8_21 N8 C8_41 . . . 119.2(17) no
C8_31 N8 C8_41 . . . 94.5(14) no
N8 C8_11 C8_12 . . . 114.0(19) no
C8_11 C8_12 C8_13 . . . 114(2) no
C8_12 C8_13 C8_14 . . . 114(2) no
N8 C8_21 C8_22 . . . 114(2) no
C8_21 C8_22 C8_23 . . . 114(2) no
C8_22 C8_23 C8_24 . . . 114(2) no
N8 C8_31 C8_32 . . . 114.0(15) no
C8_31 C8_32 C8_33 . . . 114.0(18) no
C8_32 C8_33 C8_34 . . . 114.0(19) no
N8 C8_41 C8_42 . . . 114.0(15) no
C8_41 C8_42 C8_43 . . . 114.0(19) no
C8_42 C8_43 C8_44 . . . 114(2) no
C9_11 N9 C9_21 . . . 138.0(18) no
C9_11 N9 C9_31 . . . 89.4(17) no
C9_11 N9 C9_41 . . . 100.7(16) no
C9_21 N9 C9_31 . . . 108.3(17) no
C9_21 N9 C9_41 . . . 115.1(15) no
C9_31 N9 C9_41 . . . 94.1(15) no
N9 C9_11 C9_12 . . . 114.0(15) no
C9_11 C9_12 C9_13 . . . 114(2) no
C9_12 C9_13 C9_14 . . . 114(3) no
N9 C9_21 C9_22 . . . 114.0(17) no
C9_21 C9_22 C9_23 . . . 114.0(17) no
C9_22 C9_23 C9_24 . . . 114(2) no
N9 C9_31 C9_32 . . . 114(2) no
C9_31 C9_32 C9_33 . . . 114(2) no
C9_32 C9_33 C9_34 . . . 114(2) no
N9 C9_41 C9_42 . . . 114(2) no
N9 C9_41 C9_42b . . . 114.0(19) no
C9_42 C9_41 C9_42b . . . 107(3) no
C9_41 C9_42 C9_43 . . . 114(4) no
C9_42 C9_43 C9_44 . . . 114(5) no
C9_42 C9_43 C14_33 . . 1_655 131(3) no
C9_44 C9_43 C14_33 . . 1_655 110(4) no
C9_43 C9_44 C14_31 . . 1_655 105(4) no
C9_41 C9_42b C9_43b . . . 114(3) no
C9_42b C9_43b C9_44b . . . 114(5) no
C10_11 N10 C10_31 . . . 107.2(14) no
C10_11 N10 C10_41 . . . 110.2(16) no
C10_31 N10 C10_41 . . . 106.6(14) no
N10 C10_11 C10_12 . . . 114.0(18) no
C10_11 C10_12 C10_13 . . . 114(2) no
C10_12 C10_13 C10_14 . . . 114(2) no
C10_22 C10_23 C10_24 . . . 114.0(16) no
N10 C10_31 C10_32 . . . 114.0(18) no
C10_31 C10_32 C10_33 . . . 114(2) no
C10_32 C10_33 C10_34 . . . 114.0(19) no
N10 C10_41 C10_42 . . . 114.0(16) no
C10_41 C10_42 C10_43 . . . 114.0(17) no
C11_11 N11 C11_21 . . . 119.4(15) no
C11_11 N11 C11_31 . . . 88.1(14) no
C11_11 N11 C11_41 . . . 61.6(15) no
C11_21 N11 C11_31 . . . 133.9(17) no
C11_21 N11 C11_41 . . . 137.2(18) no
C11_31 N11 C11_41 . . . 87.5(13) no
N11 C11_11 C11_12 . . . 114.0(19) no
N11 C11_11 C11_41 . . . 59.2(14) no
C11_12 C11_11 C11_41 . . . 90.9(18) no
C11_11 C11_12 C11_13 . . . 114.0(19) no
C11_12 C11_13 C11_14 . . . 114(2) no
N11 C11_21 C11_22 . . . 114.0(16) no
C11_21 C11_22 C11_23 . . . 114(2) no
C11_22 C11_23 C11_24 . . . 114(2) no
N11 C11_31 C11_32 . . . 114.0(15) no
N11 C11_41 C11_11 . . . 59.2(15) no
N11 C11_41 C11_42 . . . 114.0(18) no
C11_11 C11_41 C11_42 . . . 110.4(19) no
C11_41 C11_42 C11_43 . . . 114.0(18) no
C11_42 C11_43 C11_44 . . . 114(2) no
C12_21 N12 C12_31 . . . 102.4(15) no
C12_21 N12 C12_41 . . . 99.4(15) no
C12_31 N12 C12_41 . . . 117.9(17) no
N12 C12_21 C12_22 . . . 114(2) no
C12_21 C12_22 C12_23 . . . 114.0(16) no
C12_22 C12_23 C12_24 . . . 114.0(19) no
N12 C12_31 C12_32 . . . 114.0(12) no
C12_31 C12_32 C12_33 . . . 114.0(18) no
C12_32 C12_33 C12_34 . . . 114(2) no
N12 C12_41 C12_42 . . . 114.0(12) no
C12_41 C12_42 C12_43 . . . 114.0(18) no
C12_42 C12_43 C12_44 . . . 114(2) no
C13_11 N13 C13_21 . . . 130.6(17) no
C13_11 N13 C13_31 . . . 107.4(18) no
C13_11 N13 C13_41 . . . 103.6(16) no
C13_21 N13 C13_31 . . . 109.7(19) no
C13_21 N13 C13_41 . . . 87.7(15) no
C13_31 N13 C13_41 . . . 116.6(17) no
N13 C13_11 C13_12 . . . 114.0(17) no
C13_11 C13_12 C13_13 . . . 114.0(18) no
C13_12 C13_13 C13_14 . . . 114(2) no
N13 C13_21 C13_22 . . . 114(2) no
C13_21 C13_22 C13_23 . . . 114.0(18) no
C13_22 C13_23 C13_24 . . . 114(2) no
N13 C13_31 C13_32 . . . 114.0(18) no
C13_31 C13_32 C13_33 . . . 114(2) no
C13_32 C13_33 C13_34 . . . 114(3) no
N13 C13_41 C13_42 . . . 114.0(15) no
C13_41 C13_42 C13_43 . . . 114(2) no
C13_42 C13_43 C13_44 . . . 114(2) no
C14_11 N14 C14_21 . . . 114.8(16) no
C14_11 N14 C14_31 . . . 117.1(18) no
C14_11 N14 C14_41 . . . 93.5(15) no
C14_21 N14 C14_31 . . . 100.4(18) no
C14_21 N14 C14_41 . . . 115.4(17) no
C14_31 N14 C14_41 . . . 116.7(18) no
N14 C14_11 C14_12 . . . 114.0(17) no
C14_11 C14_12 C14_13 . . . 114.0(18) no
C14_12 C14_13 C14_14 . . . 114(2) no
N14 C14_21 C14_22 . . . 114.0(19) no
C14_21 C14_22 C14_23 . . . 114.0(19) no
C14_22 C14_23 C14_24 . . . 114(2) no
C9_44 C14_31 N14 1_455 . . 134(3) no
C9_44 C14_31 C14_32 1_455 . . 86(3) no
N14 C14_31 C14_32 . . . 114.0(18) no
C14_31 C14_32 C14_33 . . . 114(3) no
C9_43 C14_33 C14_32 1_455 . . 94(4) no
C9_43 C14_33 C14_34 1_455 . . 148(3) no
C14_32 C14_33 C14_34 . . . 114(4) no
N14 C14_41 C14_42 . . . 114.0(17) no
C14_41 C14_42 C14_43 . . . 114.0(19) no
C14_42 C14_43 C14_44 . . . 114(2) no
#End====================================
data_(V) #t_Pentyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809519'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Cu6 I9, 3(C20 H44 N)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C60 H132 Cu6 I9 N3'
_chemical_formula_weight         2419.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a                   12.53840(10)
_cell_length_b                   24.4794(4)
_cell_length_c                   14.7686(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.4329(15)
_cell_angle_gamma                90
_cell_volume                     4247.76(10)
_cell_formula_units_Z            2

_cell_measurement_reflns_used    27604
_cell_measurement_theta_min      3.6206
_cell_measurement_theta_max      33.1415
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2328

_exptl_absorpt_coefficient_mu    4.778
_exptl_crystal_description       Flake
_exptl_crystal_size_max          0.2052
_exptl_crystal_size_mid          0.1766
_exptl_crystal_size_min          0.0235
_exptl_crystal_size_rad          0.1766
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.946

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.0
_diffrn_measurement_method       '\w scans at diffrent \f'

_diffrn_reflns_number            80809
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_full        32.39
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             28807
_reflns_number_gt                17600
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_gt          0.0641
_refine_ls_R_factor_all          0.0324
_refine_ls_wR_factor_ref         0.0649
_refine_ls_goodness_of_fit_ref   0.74
_refine_ls_goodness_of_fit_gt    0.74
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         17600
_refine_ls_number_parameters     924
_refine_ls_number_restraints     0
_refine_ls_number_constraints    529
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       6100(300)
_refine_ls_abs_structure_details 'Flack (1983), <b>12179 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.0044(5)

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.36081(7) 0.356915 0.87327(6) Uani 0.0154(3) 2 1 d . . .
I2 I 0.53471(7) 0.33826(6) 1.16831(6) Uani 0.0202(4) 2 1 d . . .
I3 I 0.73501(7) 0.33217(5) 0.96475(6) Uani 0.0184(4) 2 1 d . . .
I4 I 0.58088(7) 0.48316(5) 1.01609(7) Uani 0.0207(4) 2 1 d . . .
I5 I 0.24485(7) 0.52491(5) 0.76239(7) Uani 0.0186(4) 2 1 d . . .
I6 I 0.25855(7) 0.47480(6) 1.04765(6) Uani 0.0190(4) 2 1 d . . .
I7 I 0.49840(8) 0.26232(6) 0.69163(7) Uani 0.0232(4) 2 1 d . . .
I8 I 0.16648(7) 0.37348(5) 0.58491(6) Uani 0.0176(3) 2 1 d . . .
I9 I 0.52328(7) 0.43488(6) 0.70542(7) Uani 0.0195(4) 2 1 d . . .
Cu1 Cu 0.35894(6) 0.46774(6) 0.91080(6) Uani 0.0223(3) 2 1 d . . .
Cu2 Cu 0.55794(7) 0.34564(6) 0.81507(6) Uani 0.0312(3) 2 1 d . . .
Cu3 Cu 0.31828(6) 0.43450(6) 0.72105(6) Uani 0.0253(3) 2 1 d . . .
Cu4 Cu 0.57459(7) 0.37293(6) 1.01093(7) Uani 0.0260(3) 2 1 d . . .
Cu5 Cu 0.44071(7) 0.42274(6) 1.07828(7) Uani 0.0302(3) 2 1 d . . .
Cu6 Cu 0.36367(8) 0.33944(7) 0.67938(7) Uani 0.0428(4) 2 1 d . . .
N1 N 0.5596(4) 0.1648(2) 0.0152(4) Uani 0.0156(17) 2 1 d . . .
C1a1 C 0.6429(5) 0.2050(3) 0.0816(4) Uani 0.018(2) 2 1 d . . .
C1a2 C 0.7484(5) 0.1796(3) 0.1537(5) Uani 0.025(2) 2 1 d . . .
C1a3 C 0.8312(6) 0.2231(3) 0.2099(5) Uani 0.031(3) 2 1 d . . .
C1a4 C 0.9425(6) 0.1993(3) 0.2784(6) Uani 0.038(3) 2 1 d . . .
C1a5 C 1.0094(7) 0.1677(4) 0.2286(7) Uani 0.056(4) 2 1 d . . .
C1b1 C 0.6177(5) 0.1299(3) -0.0390(5) Uani 0.019(2) 2 1 d . . .
C1b2 C 0.6747(5) 0.1623(3) -0.0963(5) Uani 0.024(2) 2 1 d . . .
C1b3 C 0.7384(6) 0.1256(3) -0.1438(6) Uani 0.029(3) 2 1 d . . .
C1b4 C 0.7971(6) 0.1565(3) -0.2023(6) Uani 0.034(3) 2 1 d . . .
C1b5 C 0.8829(7) 0.1987(3) -0.1444(7) Uani 0.042(4) 2 1 d . . .
C1c1 C 0.4631(5) 0.1978(3) -0.0545(4) Uani 0.018(2) 2 1 d . . .
C1c2 C 0.3786(5) 0.1654(3) -0.1366(5) Uani 0.019(2) 2 1 d . . .
C1c3 C 0.2722(5) 0.1994(3) -0.1876(5) Uani 0.021(2) 2 1 d . . .
C1c4 C 0.1944(5) 0.1716(3) -0.2800(5) Uani 0.025(2) 2 1 d . . .
C1c5 C 0.0868(5) 0.2039(3) -0.3315(6) Uani 0.034(3) 2 1 d . . .
C1d1 C 0.5152(5) 0.1256(3) 0.0737(4) Uani 0.015(2) 2 1 d . . .
C1d2 C 0.4594(6) 0.1505(3) 0.1394(6) Uani 0.034(3) 2 1 d . . .
C1d3 C 0.4253(5) 0.1059(3) 0.1955(5) Uani 0.023(2) 2 1 d . . .
C1d4 C 0.3659(8) 0.1264(4) 0.2613(7) Uani 0.060(5) 2 1 d . . .
C1d5 C 0.3298(6) 0.0817(3) 0.3150(6) Uani 0.034(3) 2 1 d . . .
N2 N 0.9206(4) 0.4123(2) 0.7745(4) Uani 0.0145(17) 2 1 d . . .
C2a1 C 0.8637(5) 0.4455(3) 0.8309(4) Uani 0.015(2) 2 1 d . . .
C2a2 C 0.9268(5) 0.4954(3) 0.8823(5) Uani 0.022(2) 2 1 d . . .
C2a3 C 0.8691(5) 0.5173(3) 0.9512(5) Uani 0.020(2) 2 1 d . . .
C2a4 C 0.9253(6) 0.5679(3) 1.0040(6) Uani 0.034(3) 2 1 d . . .
C2a5 C 0.8656(7) 0.5897(4) 1.0707(6) Uani 0.040(3) 2 1 d . . .
C2b1 C 1.0324(5) 0.3876(3) 0.8405(4) Uani 0.015(2) 2 1 d . . .
C2b2 C 1.0201(5) 0.3550(3) 0.9258(4) Uani 0.020(2) 2 1 d . . .
C2b3 C 1.1229(5) 0.3184(3) 0.9737(5) Uani 0.019(2) 2 1 d . . .
C2b4 C 1.1155(5) 0.2896(3) 1.0617(5) Uani 0.030(3) 2 1 d . . .
C2b5 C 1.2104(6) 0.2492(3) 1.1051(6) Uani 0.036(3) 2 1 d . . .
C2c1 C 0.9505(5) 0.4475(3) 0.7027(4) Uani 0.016(2) 2 1 d . . .
C2c2 C 0.8503(5) 0.4749(3) 0.6279(4) Uani 0.021(2) 2 1 d . . .
C2c3 C 0.8888(5) 0.5224(3) 0.5801(5) Uani 0.022(2) 2 1 d . . .
C2c4 C 0.9577(5) 0.5072(3) 0.5166(5) Uani 0.025(2) 2 1 d . . .
C2c5 C 0.9823(7) 0.5569(4) 0.4637(6) Uani 0.044(4) 2 1 d . . .
C2d1 C 0.8370(4) 0.3679(3) 0.7231(4) Uani 0.0150(19) 2 1 d . . .
C2d2 C 0.8823(5) 0.3244(3) 0.6738(4) Uani 0.020(2) 2 1 d . . .
C2d3 C 0.7872(5) 0.2863(3) 0.6118(5) Uani 0.028(3) 2 1 d . . .
C2d4 C 0.7028(6) 0.3131(3) 0.5238(6) Uiso 0.0354(19) 2 1 d . . .
N3 N 0.3269(4) 0.4450(2) 0.3693(4) Uani 0.0193(18) 2 1 d . . .
C3a1 C 0.3496(5) 0.3883(3) 0.4123(4) Uani 0.015(2) 2 1 d . . .
C3a2 C 0.3597(5) 0.3425(3) 0.3448(5) Uani 0.025(2) 2 1 d . . .
C3a3 C 0.3636(6) 0.2866(3) 0.3924(5) Uani 0.027(3) 2 1 d . . .
C3a4 C 0.2491(6) 0.2671(3) 0.3953(5) Uani 0.032(3) 2 1 d . . .
C3a5 C 0.2572(6) 0.2119(3) 0.4429(6) Uani 0.037(3) 2 1 d . . .
C3b1 C 0.4166(5) 0.4623(3) 0.3270(4) Uani 0.018(2) 2 1 d . . .
C3b2 C 0.5376(5) 0.4656(3) 0.3994(5) Uani 0.023(2) 2 1 d . . .
C3b3 C 0.6183(5) 0.4849(3) 0.3483(5) Uani 0.025(2) 2 1 d . . .
C3b4 C 0.5913(6) 0.5412(3) 0.3015(5) Uani 0.028(3) 2 1 d . . .
C3b5 C 0.5878(6) 0.5874(3) 0.3704(5) Uani 0.034(3) 2 1 d . . .
C3c1 C 0.3232(5) 0.4824(3) 0.4490(4) Uani 0.020(2) 2 1 d . . .
C3c2 C 0.2925(5) 0.5421(3) 0.4211(5) Uani 0.024(2) 2 1 d . . .
C3c3 C 0.3060(6) 0.5759(3) 0.5111(5) Uani 0.026(3) 2 1 d . . .
C3c4 C 0.2740(7) 0.6350(3) 0.4917(6) Uani 0.039(3) 2 1 d . . .
C3c5 C 0.2817(10) 0.6661(4) 0.5808(7) Uani 0.065(5) 2 1 d . . .
C3d1 C 0.2131(5) 0.4470(3) 0.2849(4) Uani 0.023(2) 2 1 d . . .
C3d2 C 0.1085(5) 0.4314(3) 0.3058(5) Uani 0.026(2) 2 1 d . . .
C3d3 C 0.0037(5) 0.4387(4) 0.2155(5) Uani 0.034(3) 2 1 d . . .
C3d4 C -0.1081(6) 0.4285(5) 0.2302(6) Uani 0.058(4) 2 1 d . . .
C3d5 C -0.1188(8) 0.3762(7) 0.2692(9) Uani 0.108(7) 2 1 d . . .
H1a11 H 0.665535 0.232687 0.041951 Uiso 0.0217 2 1 d . . .
H1a12 H 0.602954 0.227342 0.116736 Uiso 0.0217 2 1 d . . .
H1a21 H 0.786245 0.155795 0.11883 Uiso 0.0304 2 1 d . . .
H1a22 H 0.726307 0.155981 0.199534 Uiso 0.0304 2 1 d . . .
H1a31 H 0.794726 0.245667 0.247506 Uiso 0.0366 2 1 d . . .
H1a32 H 0.847714 0.248778 0.163805 Uiso 0.0366 2 1 d . . .
H1a41 H 0.926435 0.175218 0.326874 Uiso 0.0458 2 1 d . . .
H1a42 H 0.990892 0.229274 0.317822 Uiso 0.0458 2 1 d . . .
H1a51 H 1.092364 0.169935 0.267717 Uiso 0.067 2 1 d . . .
H1a52 H 0.9847 0.128594 0.221885 Uiso 0.067 2 1 d . . .
H1a53 H 0.995398 0.183595 0.163067 Uiso 0.067 2 1 d . . .
H1b1 H 0.674851 0.1055 0.007544 Uiso 0.0226 2 1 d . . .
H1b2 H 0.561005 0.104264 -0.083114 Uiso 0.0226 2 1 d . . .
H1b21 H 0.729055 0.189044 -0.05277 Uiso 0.0287 2 1 d . . .
H1b22 H 0.616267 0.184059 -0.147095 Uiso 0.0287 2 1 d . . .
H1b31 H 0.795788 0.103247 -0.093121 Uiso 0.0346 2 1 d . . .
H1b32 H 0.684421 0.098276 -0.186183 Uiso 0.0346 2 1 d . . .
H1b41 H 0.73853 0.174782 -0.258419 Uiso 0.0408 2 1 d . . .
H1b42 H 0.835541 0.13005 -0.232372 Uiso 0.0408 2 1 d . . .
H1b51 H 0.9273 0.212793 -0.184136 Uiso 0.051 2 1 d . . .
H1b52 H 0.841913 0.229703 -0.126825 Uiso 0.051 2 1 d . . .
H1b53 H 0.936051 0.181437 -0.084196 Uiso 0.051 2 1 d . . .
H1c11 H 0.495432 0.228313 -0.082023 Uiso 0.0211 2 1 d . . .
H1c12 H 0.421422 0.217645 -0.01785 Uiso 0.0211 2 1 d . . .
H1c21 H 0.356612 0.131338 -0.110111 Uiso 0.0226 2 1 d . . .
H1c22 H 0.415264 0.154659 -0.184204 Uiso 0.0226 2 1 d . . .
H1c31 H 0.229224 0.205365 -0.142695 Uiso 0.0248 2 1 d . . .
H1c32 H 0.29511 0.236178 -0.203739 Uiso 0.0248 2 1 d . . .
H1c41 H 0.173531 0.134296 -0.264177 Uiso 0.0296 2 1 d . . .
H1c42 H 0.237313 0.16567 -0.324967 Uiso 0.0296 2 1 d . . .
H1c51 H 0.03607 0.182208 -0.387293 Uiso 0.0413 2 1 d . . .
H1c52 H 0.046143 0.211701 -0.285454 Uiso 0.0413 2 1 d . . .
H1c53 H 0.107263 0.239144 -0.355615 Uiso 0.0413 2 1 d . . .
H1d11 H 0.461948 0.098825 0.029201 Uiso 0.0186 2 1 d . . .
H1d12 H 0.578079 0.100691 0.111942 Uiso 0.0186 2 1 d . . .
H1d21 H 0.390233 0.171309 0.099916 Uiso 0.0405 2 1 d . . .
H1d22 H 0.513813 0.176091 0.18564 Uiso 0.0405 2 1 d . . .
H1d31 H 0.375799 0.078628 0.149346 Uiso 0.0278 2 1 d . . .
H1d32 H 0.494284 0.084521 0.233958 Uiso 0.0278 2 1 d . . .
H1d41 H 0.297871 0.148397 0.223088 Uiso 0.0722 2 1 d . . .
H1d42 H 0.416333 0.152829 0.308672 Uiso 0.0722 2 1 d . . .
H1d51 H 0.26874 0.095846 0.337928 Uiso 0.0405 2 1 d . . .
H1d52 H 0.299966 0.049945 0.270891 Uiso 0.0405 2 1 d . . .
H1d53 H 0.396653 0.069871 0.371786 Uiso 0.0405 2 1 d . . .
H3a11 H 0.289814 0.378479 0.439921 Uiso 0.0181 2 1 d . . .
H3a12 H 0.419578 0.388857 0.471567 Uiso 0.0181 2 1 d . . .
H3a21 H 0.430509 0.347854 0.329357 Uiso 0.03 2 1 d . . .
H3a22 H 0.292896 0.343958 0.283104 Uiso 0.03 2 1 d . . .
H3a31 H 0.394523 0.258845 0.358469 Uiso 0.0325 2 1 d . . .
H3a32 H 0.420674 0.287515 0.459556 Uiso 0.0325 2 1 d . . .
H3a41 H 0.21904 0.294468 0.430563 Uiso 0.039 2 1 d . . .
H3a42 H 0.192535 0.265347 0.328013 Uiso 0.039 2 1 d . . .
H3a51 H 0.180869 0.2014 0.444749 Uiso 0.044 2 1 d . . .
H3a52 H 0.282494 0.18403 0.405153 Uiso 0.044 2 1 d . . .
H3a53 H 0.313442 0.213673 0.510272 Uiso 0.044 2 1 d . . .
H3b11 H 0.394829 0.498196 0.293443 Uiso 0.0216 2 1 d . . .
H3b12 H 0.414623 0.436829 0.273442 Uiso 0.0216 2 1 d . . .
H3b21 H 0.562008 0.428793 0.428463 Uiso 0.0279 2 1 d . . .
H3b22 H 0.540116 0.492037 0.451763 Uiso 0.0279 2 1 d . . .
H3b31 H 0.619271 0.457383 0.298635 Uiso 0.0304 2 1 d . . .
H3b32 H 0.698307 0.484444 0.395041 Uiso 0.0304 2 1 d . . .
H3b41 H 0.517207 0.539743 0.246331 Uiso 0.0334 2 1 d . . .
H3b42 H 0.647803 0.550345 0.269923 Uiso 0.0334 2 1 d . . .
H3b51 H 0.566438 0.62236 0.33348 Uiso 0.041 2 1 d . . .
H3b52 H 0.530258 0.578579 0.40106 Uiso 0.041 2 1 d . . .
H3b53 H 0.664517 0.591424 0.421782 Uiso 0.041 2 1 d . . .
H3c11 H 0.39761 0.480707 0.503781 Uiso 0.0244 2 1 d . . .
H3c12 H 0.269934 0.467135 0.479509 Uiso 0.0244 2 1 d . . .
H3c21 H 0.211971 0.54432 0.37568 Uiso 0.0283 2 1 d . . .
H3c22 H 0.343715 0.556872 0.388041 Uiso 0.0283 2 1 d . . .
H3c31 H 0.260302 0.559125 0.547352 Uiso 0.0313 2 1 d . . .
H3c32 H 0.386277 0.573171 0.556959 Uiso 0.0313 2 1 d . . .
H3c41 H 0.194865 0.637795 0.443676 Uiso 0.0467 2 1 d . . .
H3c42 H 0.324041 0.652599 0.460102 Uiso 0.0467 2 1 d . . .
H3c51 H 0.250925 0.7038 0.562626 Uiso 0.0782 2 1 d . . .
H3c52 H 0.236375 0.64696 0.615023 Uiso 0.0782 2 1 d . . .
H3c53 H 0.363127 0.66838 0.624363 Uiso 0.0782 2 1 d . . .
H3d11 H 0.202465 0.48401 0.254549 Uiso 0.0276 2 1 d . . .
H3d12 H 0.218343 0.424216 0.230385 Uiso 0.0276 2 1 d . . .
H3d21 H 0.101713 0.455149 0.358662 Uiso 0.031 2 1 d . . .
H3d22 H 0.114378 0.392424 0.327038 Uiso 0.031 2 1 d . . .
H3d31 H 0.003572 0.476362 0.189054 Uiso 0.0408 2 1 d . . .
H3d32 H 0.009526 0.414267 0.163165 Uiso 0.0408 2 1 d . . .
H4d41 H -0.121287 0.457817 0.27229 Uiso 0.0701 2 1 d . . .
H4d42 H -0.172356 0.43399 0.167735 Uiso 0.0701 2 1 d . . .
H3d51 H -0.192245 0.374499 0.281537 Uiso 0.1291 2 1 d . . .
H3d52 H -0.117736 0.34706 0.222111 Uiso 0.1291 2 1 d . . .
H3d53 H -0.05394 0.370519 0.331232 Uiso 0.1291 2 1 d . . .
H2a11 H 0.845722 0.421325 0.878255 Uiso 0.0175 2 1 d . . .
H2a12 H 0.785617 0.456251 0.787432 Uiso 0.0175 2 1 d . . .
H2a21 H 0.925129 0.524157 0.833734 Uiso 0.0258 2 1 d . . .
H2a22 H 1.007406 0.485407 0.920093 Uiso 0.0258 2 1 d . . .
H2a31 H 0.78716 0.525099 0.914035 Uiso 0.0242 2 1 d . . .
H2a32 H 0.869486 0.488299 0.999066 Uiso 0.0242 2 1 d . . .
H2a41 H 0.925738 0.596781 0.95621 Uiso 0.0407 2 1 d . . .
H2a42 H 1.006731 0.559833 1.042728 Uiso 0.0407 2 1 d . . .
H2a51 H 0.908426 0.621907 1.107481 Uiso 0.0483 2 1 d . . .
H2a52 H 0.786307 0.601102 1.031311 Uiso 0.0483 2 1 d . . .
H2a53 H 0.862807 0.56046 1.117105 Uiso 0.0483 2 1 d . . .
H2b11 H 1.089908 0.417285 0.866028 Uiso 0.0178 2 1 d . . .
H2b12 H 1.064515 0.363394 0.801898 Uiso 0.0178 2 1 d . . .
H2b21 H 1.010365 0.380835 0.974747 Uiso 0.0239 2 1 d . . .
H2b22 H 0.949651 0.332079 0.902239 Uiso 0.0239 2 1 d . . .
H2b31 H 1.129209 0.290703 0.926036 Uiso 0.023 2 1 d . . .
H2b32 H 1.193933 0.340812 0.99256 Uiso 0.023 2 1 d . . .
H2b41 H 1.040572 0.27037 1.044407 Uiso 0.0356 2 1 d . . .
H2b42 H 1.115512 0.317194 1.111606 Uiso 0.0356 2 1 d . . .
H2b51 H 1.210329 0.237339 1.16982 Uiso 0.0428 2 1 d . . .
H2b52 H 1.198895 0.216758 1.061647 Uiso 0.0428 2 1 d . . .
H2b53 H 1.284888 0.266883 1.112485 Uiso 0.0428 2 1 d . . .
H2c11 H 0.992724 0.425181 0.669663 Uiso 0.019 2 1 d . . .
H2c12 H 1.007184 0.47585 0.738163 Uiso 0.019 2 1 d . . .
H2c21 H 0.796514 0.488668 0.659322 Uiso 0.0248 2 1 d . . .
H2c22 H 0.808458 0.447668 0.577655 Uiso 0.0248 2 1 d . . .
H2c31 H 0.821192 0.544561 0.541619 Uiso 0.0266 2 1 d . . .
H2c32 H 0.932911 0.549046 0.630588 Uiso 0.0266 2 1 d . . .
H2c41 H 0.915489 0.479092 0.468282 Uiso 0.0298 2 1 d . . .
H2c42 H 1.031201 0.490035 0.557301 Uiso 0.0298 2 1 d . . .
H2c51 H 1.02254 0.544756 0.419501 Uiso 0.0527 2 1 d . . .
H2c52 H 0.908976 0.575013 0.425189 Uiso 0.0527 2 1 d . . .
H2c53 H 1.031352 0.583361 0.512016 Uiso 0.0527 2 1 d . . .
H2d11 H 0.805526 0.350401 0.76953 Uiso 0.018 2 1 d . . .
H2d12 H 0.767744 0.384945 0.675152 Uiso 0.018 2 1 d . . .
H2d21 H 0.941522 0.302413 0.723585 Uiso 0.0245 2 1 d . . .
H2d22 H 0.920482 0.342032 0.63214 Uiso 0.0245 2 1 d . . .
H2d31 H 0.821782 0.253836 0.591359 Uiso 0.0334 2 1 d . . .
H2d32 H 0.745948 0.270362 0.652587 Uiso 0.0334 2 1 d . . .
C2d5 C 0.7558(8) 0.3339(4) 0.4530(6) Uani 0.051(4) 2 1 d . . .
H2d41 H 0.664337 0.343971 0.544491 Uiso 0.0425 2 1 d . . .
H2d42 H 0.640628 0.286664 0.490476 Uiso 0.0425 2 1 d . . .
H2d51 H 0.695221 0.349558 0.395244 Uiso 0.0606 2 1 d . . .
H2d52 H 0.813029 0.362767 0.484589 Uiso 0.0606 2 1 d . . .
H2d53 H 0.794241 0.30298 0.432307 Uiso 0.0606 2 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0167(5) 0.0155(6) 0.0157(5) -0.0007(4) 0.0079(4) 0.0003(4)
I2 I 0.0252(5) 0.0208(7) 0.0166(5) 0.0049(5) 0.0097(4) 0.0028(5)
I3 I 0.0156(5) 0.0203(6) 0.0217(5) 0.0026(4) 0.0097(4) 0.0059(5)
I4 I 0.0161(5) 0.0163(6) 0.0271(6) -0.0016(4) 0.0040(4) 0.0022(5)
I5 I 0.0176(5) 0.0163(6) 0.0186(5) -0.0003(4) 0.0022(4) 0.0008(5)
I6 I 0.0183(5) 0.0234(6) 0.0155(5) 0.0042(4) 0.0062(4) -0.0007(5)
I7 I 0.0254(5) 0.0232(7) 0.0217(6) 0.0069(5) 0.0092(4) -0.0001(5)
I8 I 0.0135(4) 0.0227(6) 0.0162(5) -0.0006(4) 0.0048(4) -0.0015(5)
I9 I 0.0133(4) 0.0229(6) 0.0214(6) -0.0001(4) 0.0050(4) 0.0073(5)
Cu1 Cu 0.0217(4) 0.0277(5) 0.0160(4) 0.0022(3) 0.0045(3) 0.0047(4)
Cu2 Cu 0.0274(4) 0.0249(6) 0.0305(5) 0.0006(4) -0.0033(3) 0.0019(4)
Cu3 Cu 0.0205(4) 0.0206(5) 0.0324(5) -0.0003(3) 0.0062(3) -0.0064(4)
Cu4 Cu 0.0299(4) 0.0223(5) 0.0344(5) 0.0064(4) 0.0220(4) 0.0048(4)
Cu5 Cu 0.0330(4) 0.0353(6) 0.0276(5) 0.0190(4) 0.0174(4) 0.0131(4)
Cu6 Cu 0.0298(4) 0.0380(6) 0.0433(6) 0.0183(4) -0.0091(4) -0.0186(5)
N1 N 0.017(2) 0.011(3) 0.019(3) -0.0018(19) 0.006(2) -0.001(2)
C1a1 C 0.021(3) 0.019(4) 0.015(3) -0.004(2) 0.008(2) 0.001(3)
C1a2 C 0.018(3) 0.021(4) 0.030(4) -0.001(3) 0.000(3) -0.006(3)
C1a3 C 0.027(3) 0.022(4) 0.035(4) -0.006(3) 0.000(3) -0.001(3)
C1a4 C 0.025(3) 0.044(5) 0.037(5) -0.001(3) 0.001(3) 0.002(4)
C1a5 C 0.032(4) 0.068(8) 0.059(6) 0.006(4) 0.004(4) -0.003(5)
C1b1 C 0.022(3) 0.017(4) 0.023(3) -0.001(3) 0.015(3) 0.000(3)
C1b2 C 0.026(3) 0.021(4) 0.029(4) 0.009(3) 0.016(3) 0.005(3)
C1b3 C 0.029(3) 0.021(4) 0.040(4) -0.002(3) 0.016(3) 0.001(3)
C1b4 C 0.043(4) 0.035(5) 0.034(4) 0.010(4) 0.026(3) 0.006(4)
C1b5 C 0.048(5) 0.024(5) 0.070(7) 0.003(4) 0.040(5) 0.005(4)
C1c1 C 0.018(3) 0.014(4) 0.020(3) -0.002(2) 0.007(2) 0.002(3)
C1c2 C 0.018(3) 0.017(4) 0.022(3) 0.004(2) 0.007(2) -0.001(3)
C1c3 C 0.020(3) 0.018(4) 0.024(4) -0.001(3) 0.008(3) -0.004(3)
C1c4 C 0.019(3) 0.027(4) 0.026(4) 0.000(3) 0.006(3) 0.001(3)
C1c5 C 0.019(3) 0.038(5) 0.038(4) 0.006(3) 0.000(3) -0.003(4)
C1d1 C 0.018(3) 0.010(3) 0.020(3) -0.001(2) 0.009(2) 0.004(3)
C1d2 C 0.046(4) 0.015(4) 0.060(5) 0.004(3) 0.044(4) 0.007(4)
C1d3 C 0.024(3) 0.010(4) 0.037(4) -0.001(3) 0.014(3) 0.000(3)
C1d4 C 0.097(8) 0.031(6) 0.097(8) 0.014(5) 0.089(8) 0.017(6)
C1d5 C 0.047(5) 0.025(4) 0.044(5) 0.004(3) 0.035(4) 0.007(4)
N2 N 0.011(2) 0.019(3) 0.013(3) -0.0018(19) 0.0028(18) -0.002(2)
C2a1 C 0.015(2) 0.018(4) 0.013(3) 0.001(2) 0.007(2) 0.002(3)
C2a2 C 0.014(3) 0.023(4) 0.030(4) -0.001(2) 0.011(3) -0.004(3)
C2a3 C 0.019(3) 0.020(4) 0.022(3) 0.001(3) 0.008(3) -0.003(3)
C2a4 C 0.035(4) 0.028(5) 0.046(5) -0.008(3) 0.023(4) -0.016(4)
C2a5 C 0.042(4) 0.040(6) 0.049(5) -0.014(4) 0.028(4) -0.023(4)
C2b1 C 0.012(2) 0.014(3) 0.020(3) 0.004(2) 0.007(2) 0.007(3)
C2b2 C 0.017(3) 0.026(4) 0.021(3) 0.000(3) 0.012(2) 0.002(3)
C2b3 C 0.020(3) 0.017(4) 0.025(3) 0.005(2) 0.014(3) 0.002(3)
C2b4 C 0.018(3) 0.032(5) 0.035(4) 0.009(3) 0.004(3) 0.007(4)
C2b5 C 0.032(4) 0.040(5) 0.032(4) 0.010(3) 0.007(3) 0.019(4)
C2c1 C 0.016(3) 0.014(3) 0.018(3) -0.001(2) 0.007(2) -0.001(3)
C2c2 C 0.012(2) 0.033(4) 0.016(3) 0.004(3) 0.003(2) 0.001(3)
C2c3 C 0.025(3) 0.012(4) 0.029(4) 0.003(3) 0.009(3) 0.004(3)
C2c4 C 0.025(3) 0.032(4) 0.020(3) 0.003(3) 0.011(3) 0.004(3)
C2c5 C 0.044(5) 0.045(6) 0.048(6) 0.004(4) 0.024(4) 0.021(5)
C2d1 C 0.014(2) 0.017(4) 0.016(3) -0.002(2) 0.008(2) -0.002(3)
C2d2 C 0.016(3) 0.024(4) 0.022(3) 0.007(2) 0.007(2) 0.001(3)
C2d3 C 0.023(3) 0.033(5) 0.029(4) -0.002(3) 0.010(3) -0.009(3)
N3 N 0.016(2) 0.029(4) 0.011(3) -0.003(2) 0.0031(19) 0.002(2)
C3a1 C 0.025(3) 0.014(4) 0.009(3) -0.002(2) 0.010(2) 0.002(2)
C3a2 C 0.032(3) 0.026(4) 0.023(3) -0.007(3) 0.018(3) -0.005(3)
C3a3 C 0.029(3) 0.023(4) 0.032(4) -0.003(3) 0.014(3) -0.009(3)
C3a4 C 0.033(4) 0.038(5) 0.032(4) -0.006(3) 0.019(3) -0.008(4)
C3a5 C 0.040(4) 0.035(5) 0.028(4) -0.012(4) 0.003(3) -0.007(4)
C3b1 C 0.017(3) 0.024(4) 0.013(3) -0.003(2) 0.005(2) 0.007(3)
C3b2 C 0.021(3) 0.025(4) 0.020(3) -0.002(3) 0.003(2) 0.006(3)
C3b3 C 0.019(3) 0.023(4) 0.031(4) -0.002(3) 0.006(3) -0.004(3)
C3b4 C 0.028(3) 0.029(5) 0.028(4) -0.004(3) 0.011(3) 0.004(3)
C3b5 C 0.025(3) 0.037(5) 0.037(5) -0.001(3) 0.007(3) 0.007(4)
C3c1 C 0.020(3) 0.027(4) 0.016(3) 0.000(3) 0.008(2) 0.001(3)
C3c2 C 0.024(3) 0.025(4) 0.021(3) 0.000(3) 0.008(3) 0.005(3)
C3c3 C 0.032(4) 0.030(4) 0.020(3) 0.007(3) 0.014(3) 0.008(3)
C3c4 C 0.054(5) 0.030(5) 0.038(5) 0.009(4) 0.023(4) 0.009(4)
C3c5 C 0.113(9) 0.037(7) 0.056(6) 0.027(6) 0.043(6) 0.008(5)
C3d1 C 0.015(3) 0.040(5) 0.010(3) 0.006(3) 0.001(2) 0.009(3)
C3d2 C 0.014(3) 0.041(5) 0.019(3) 0.000(3) 0.001(2) 0.007(3)
C3d3 C 0.018(3) 0.054(6) 0.029(4) 0.003(3) 0.005(3) 0.008(4)
C3d4 C 0.019(3) 0.100(9) 0.046(5) -0.014(5) -0.003(3) 0.017(6)
C3d5 C 0.035(5) 0.172(15) 0.088(9) -0.041(7) -0.013(5) 0.060(10)
C2d5 C 0.074(6) 0.036(6) 0.026(4) 0.004(5) -0.002(4) 0.002(4)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . . 2.7707(15) no
I1 Cu2 . . 2.8996(14) no
I1 Cu3 . . 2.8475(13) no
I1 Cu4 . . 2.7689(11) no
I1 Cu5 . . 3.2633(13) no
I1 Cu6 . . 2.9078(15) no
I2 Cu4 . . 2.6804(16) no
I2 Cu5 . . 2.5178(18) no
I3 Cu2 . . 2.5492(10) no
I3 Cu4 . . 2.5425(15) no
I4 Cu1 . . 2.6987(10) no
I4 Cu4 . . 2.6996(19) no
I4 Cu5 . . 2.6920(16) no
I5 Cu1 . . 2.5729(14) no
I5 Cu3 . . 2.5517(18) no
I6 Cu1 . . 2.7341(14) no
I6 Cu5 . . 2.5149(15) no
I7 Cu2 . . 2.6628(18) no
I7 Cu6 . . 2.497(2) no
I8 Cu3 . . 2.6877(13) no
I8 Cu6 . . 2.5191(13) no
I9 Cu2 . . 2.6631(19) no
I9 Cu3 . . 2.6598(13) no
I9 Cu6 . . 3.0123(19) no
Cu1 Cu3 . . 2.7888(13) no
Cu1 Cu4 . . 3.4773(16) no
Cu1 Cu5 . . 2.5714(14) no
Cu2 Cu4 . . 2.9044(14) no
Cu2 Cu6 . . 2.5620(11) no
Cu3 Cu6 . . 2.522(2) no
Cu4 Cu5 . . 2.5415(17) no
N1 C1a1 . . 1.518(8) no
N1 C1b1 . . 1.519(10) no
N1 C1c1 . . 1.519(7) no
N1 C1d1 . . 1.521(9) no
C1a1 C1a2 . . 1.512(8) no
C1a1 H1a11 . . 0.9994 no
C1a1 H1a12 . . 1.0004 no
C1a2 C1a3 . . 1.516(9) no
C1a2 H1a21 . . 1.0003 no
C1a2 H1a22 . . 1.0001 no
C1a3 C1a4 . . 1.525(9) no
C1a3 H1a31 . . 1.0001 no
C1a3 H1a32 . . 0.9999 no
C1a4 C1a5 . . 1.508(14) no
C1a4 H1a41 . . 1.0006 no
C1a4 H1a42 . . 0.9994 no
C1a5 H1a51 . . 0.9996 no
C1a5 H1a52 . . 1.0004 no
C1a5 H1a53 . . 1.0001 no
C1b1 C1b2 . . 1.509(11) no
C1b1 H1b1 . . 0.9994 no
C1b1 H1b2 . . 1.0001 no
C1b2 C1b3 . . 1.526(12) no
C1b2 H1b21 . . 1.0002 no
C1b2 H1b22 . . 0.9998 no
C1b3 C1b4 . . 1.518(13) no
C1b3 H1b31 . . 1.0007 no
C1b3 H1b32 . . 1.0007 no
C1b4 C1b5 . . 1.521(10) no
C1b4 H1b41 . . 1.0008 no
C1b4 H1b42 . . 0.9991 no
C1b5 H1b51 . . 1.0007 no
C1b5 H1b52 . . 1.0003 no
C1b5 H1b53 . . 0.9998 no
C1c1 C1c2 . . 1.525(8) no
C1c1 H1c11 . . 1.0013 no
C1c1 H1c12 . . 0.9998 no
C1c2 C1c3 . . 1.529(9) no
C1c2 H1c21 . . 0.9998 no
C1c2 H1c22 . . 1.0002 no
C1c3 C1c4 . . 1.532(9) no
C1c3 H1c31 . . 1.0005 no
C1c3 H1c32 . . 0.9988 no
C1c4 C1c5 . . 1.519(9) no
C1c4 H1c41 . . 0.9998 no
C1c4 H1c42 . . 1.0006 no
C1c5 H1c51 . . 0.9998 no
C1c5 H1c52 . . 1.0004 no
C1c5 H1c53 . . 1.0004 no
C1d1 C1d2 . . 1.509(12) no
C1d1 H1d11 . . 1.0005 no
C1d1 H1d12 . . 1.0007 no
C1d2 C1d3 . . 1.519(11) no
C1d2 H1d21 . . 0.9993 no
C1d2 H1d22 . . 0.9995 no
C1d3 C1d4 . . 1.502(14) no
C1d3 H1d31 . . 1.0001 no
C1d3 H1d32 . . 1.0008 no
C1d4 C1d5 . . 1.511(14) no
C1d4 H1d41 . . 0.9999 no
C1d4 H1d42 . . 0.9995 no
C1d5 H1d51 . . 1.0009 no
C1d5 H1d52 . . 0.9992 no
C1d5 H1d53 . . 0.9995 no
N2 C2a1 . . 1.509(9) no
N2 C2b1 . . 1.525(7) no
N2 C2c1 . . 1.512(9) no
N2 C2d1 . . 1.517(8) no
C2a1 C2a2 . . 1.508(9) no
C2a1 H2a11 . . 1.0001 no
C2a1 H2a12 . . 1.0005 no
C2a2 C2a3 . . 1.536(11) no
C2a2 H2a21 . . 1 no
C2a2 H2a22 . . 0.9995 no
C2a3 C2a4 . . 1.502(10) no
C2a3 H2a31 . . 0.9998 no
C2a3 H2a32 . . 1.0007 no
C2a4 C2a5 . . 1.527(14) no
C2a4 H2a41 . . 1.0004 no
C2a4 H2a42 . . 1.0004 no
C2a5 H2a51 . . 1.0007 no
C2a5 H2a52 . . 1.0005 no
C2a5 H2a53 . . 1 no
C2b1 C2b2 . . 1.544(10) no
C2b1 H2b11 . . 1.0002 no
C2b1 H2b12 . . 0.9993 no
C2b2 C2b3 . . 1.526(9) no
C2b2 H2b21 . . 0.9995 no
C2b2 H2b22 . . 1.0008 no
C2b3 C2b4 . . 1.510(11) no
C2b3 H2b31 . . 1.0002 no
C2b3 H2b32 . . 0.9993 no
C2b4 C2b5 . . 1.507(9) no
C2b4 H2b41 . . 1.001 no
C2b4 H2b42 . . 0.9997 no
C2b5 H2b51 . . 0.9992 no
C2b5 H2b52 . . 0.9993 no
C2b5 H2b53 . . 1.0002 no
C2c1 C2c2 . . 1.510(8) no
C2c1 H2c11 . . 0.9986 no
C2c1 H2c12 . . 1.0006 no
C2c2 C2c3 . . 1.524(11) no
C2c2 H2c21 . . 1.0011 no
C2c2 H2c22 . . 0.9992 no
C2c3 C2c4 . . 1.526(11) no
C2c3 H2c31 . . 0.9997 no
C2c3 H2c32 . . 0.9997 no
C2c4 C2c5 . . 1.534(12) no
C2c4 H2c41 . . 0.9995 no
C2c4 H2c42 . . 1.0002 no
C2c5 H2c51 . . 0.9995 no
C2c5 H2c52 . . 1.0001 no
C2c5 H2c53 . . 1.0003 no
C2d1 C2d2 . . 1.508(10) no
C2d1 H2d11 . . 0.9992 no
C2d1 H2d12 . . 1.0001 no
C2d2 C2d3 . . 1.539(10) no
C2d2 H2d21 . . 1.0002 no
C2d2 H2d22 . . 0.9998 no
C2d3 C2d4 . . 1.508(10) no
C2d3 H2d31 . . 1.001 no
C2d3 H2d32 . . 1.0001 no
C2d4 C2d5 . . 1.510(14) no
C2d4 H2d41 . . 1 no
C2d4 H2d42 . . 1.0004 no
C2d5 H2d51 . . 1 no
C2d5 H2d52 . . 1 no
C2d5 H2d53 . . 1 no
N3 C3a1 . . 1.511(9) no
N3 C3b1 . . 1.525(9) no
N3 C3c1 . . 1.505(9) no
N3 C3d1 . . 1.533(7) no
C3a1 C3a2 . . 1.535(10) no
C3a1 H3a11 . . 0.9998 no
C3a1 H3a12 . . 1 no
C3a2 C3a3 . . 1.531(10) no
C3a2 H3a21 . . 0.9994 no
C3a2 H3a22 . . 1.0001 no
C3a3 C3a4 . . 1.528(11) no
C3a3 H3a31 . . 0.9994 no
C3a3 H3a32 . . 1.0004 no
C3a4 C3a5 . . 1.510(11) no
C3a4 H3a41 . . 0.9996 no
C3a4 H3a42 . . 1.0001 no
C3a5 H3a51 . . 1.0005 no
C3a5 H3a52 . . 1.0001 no
C3a5 H3a53 . . 0.9996 no
C3b1 C3b2 . . 1.523(7) no
C3b1 H3b11 . . 0.9989 no
C3b1 H3b12 . . 1.0007 no
C3b2 C3b3 . . 1.533(11) no
C3b2 H3b21 . . 0.999 no
C3b2 H3b22 . . 1.0004 no
C3b3 C3b4 . . 1.526(10) no
C3b3 H3b31 . . 0.9991 no
C3b3 H3b32 . . 0.9997 no
C3b4 C3b5 . . 1.532(11) no
C3b4 H3b41 . . 0.9998 no
C3b4 H3b42 . . 1.0001 no
C3b5 H3b51 . . 0.9997 no
C3b5 H3b52 . . 1.0002 no
C3b5 H3b53 . . 1.0006 no
C3c1 C3c2 . . 1.531(10) no
C3c1 H3c11 . . 0.9998 no
C3c1 H3c12 . . 0.9994 no
C3c2 C3c3 . . 1.524(11) no
C3c2 H3c21 . . 0.9998 no
C3c2 H3c22 . . 1.0002 no
C3c3 C3c4 . . 1.502(10) no
C3c3 H3c31 . . 0.9989 no
C3c3 H3c32 . . 1.0002 no
C3c4 C3c5 . . 1.493(14) no
C3c4 H3c41 . . 1.0004 no
C3c4 H3c42 . . 1.0007 no
C3c5 H3c51 . . 1.0013 no
C3c5 H3c52 . . 1.0021 no
C3c5 H3c53 . . 0.9974 no
C3d1 C3d2 . . 1.498(10) no
C3d1 H3d11 . . 0.9989 no
C3d1 H3d12 . . 1.0003 no
C3d2 C3d3 . . 1.521(8) no
C3d2 H3d21 . . 1.0005 no
C3d2 H3d22 . . 0.999 no
C3d3 C3d4 . . 1.512(11) no
C3d3 H3d31 . . 1.001 no
C3d3 H3d32 . . 0.9999 no
C3d4 C3d5 . . 1.43(2) no
C3d4 H4d41 . . 1.0003 no
C3d4 H4d42 . . 0.9996 no
C3d5 H3d51 . . 1.0001 no
C3d5 H3d52 . . 0.9996 no
C3d5 H3d53 . . 0.9999 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 I1 I3 . . . 63.60(2) no
I2 I1 I4 . . . 62.71(3) no
I2 I1 I5 . . . 117.93(3) no
I2 I1 I6 . . . 66.91(2) no
I2 I1 I7 . . . 114.42(3) no
I2 I1 I8 . . . 175.76(3) no
I2 I1 I9 . . . 119.05(3) no
I2 I1 Cu1 . . . 86.33(3) no
I2 I1 Cu2 . . . 96.35(3) no
I2 I1 Cu3 . . . 141.73(3) no
I2 I1 Cu6 . . . 146.40(4) no
I3 I1 I4 . . . 60.52(2) no
I3 I1 I5 . . . 114.18(2) no
I3 I1 I6 . . . 114.10(2) no
I3 I1 I7 . . . 60.62(2) no
I3 I1 I8 . . . 120.51(3) no
I3 I1 I9 . . . 63.98(2) no
I3 I1 Cu1 . . . 98.88(3) no
I3 I1 Cu3 . . . 102.57(3) no
I3 I1 Cu5 . . . 80.55(3) no
I3 I1 Cu6 . . . 84.53(3) no
I4 I1 I5 . . . 65.119(18) no
I4 I1 I6 . . . 59.39(2) no
I4 I1 I7 . . . 111.80(3) no
I4 I1 I8 . . . 119.70(3) no
I4 I1 I9 . . . 65.79(2) no
I4 I1 Cu2 . . . 74.91(3) no
I4 I1 Cu3 . . . 79.30(3) no
I4 I1 Cu6 . . . 111.84(4) no
I5 I1 I6 . . . 58.79(2) no
I5 I1 I7 . . . 114.41(3) no
I5 I1 I8 . . . 62.12(2) no
I5 I1 I9 . . . 61.76(2) no
I5 I1 Cu2 . . . 100.40(4) no
I5 I1 Cu4 . . . 104.24(3) no
I5 I1 Cu5 . . . 80.86(3) no
I5 I1 Cu6 . . . 83.63(4) no
I6 I1 I7 . . . 170.06(3) no
I6 I1 I8 . . . 110.88(2) no
I6 I1 I9 . . . 110.72(3) no
I6 I1 Cu2 . . . 134.17(3) no
I6 I1 Cu3 . . . 90.70(3) no
I6 I1 Cu4 . . . 83.17(3) no
I6 I1 Cu6 . . . 142.03(4) no
I7 I1 I8 . . . 68.43(2) no
I7 I1 I9 . . . 59.66(3) no
I7 I1 Cu1 . . . 132.87(4) no
I7 I1 Cu3 . . . 82.70(4) no
I7 I1 Cu4 . . . 92.16(4) no
I7 I1 Cu5 . . . 141.16(3) no
I8 I1 I9 . . . 64.97(2) no
I8 I1 Cu1 . . . 93.85(3) no
I8 I1 Cu2 . . . 87.75(3) no
I8 I1 Cu4 . . . 144.70(4) no
I8 I1 Cu5 . . . 142.11(3) no
I9 I1 Cu1 . . . 73.23(3) no
I9 I1 Cu4 . . . 79.83(3) no
I9 I1 Cu5 . . . 105.64(3) no
I9 I1 Cu6 . . . 46.12(4) no
Cu1 I1 Cu2 . . . 102.72(4) no
Cu1 I1 Cu3 . . . 59.50(3) no
Cu1 I1 Cu4 . . . 77.76(4) no
Cu1 I1 Cu5 . . . 49.63(3) no
Cu1 I1 Cu6 . . . 110.18(4) no
Cu2 I1 Cu3 . . . 76.91(4) no
Cu2 I1 Cu4 . . . 61.59(3) no
Cu2 I1 Cu5 . . . 107.74(3) no
Cu2 I1 Cu6 . . . 52.36(3) no
Cu3 I1 Cu4 . . . 110.59(4) no
Cu3 I1 Cu5 . . . 108.38(3) no
Cu3 I1 Cu6 . . . 51.97(4) no
Cu4 I1 Cu5 . . . 49.00(3) no
Cu4 I1 Cu6 . . . 113.72(4) no
Cu5 I1 Cu6 . . . 151.76(4) no
I1 I2 I3 . . . 61.27(2) no
I1 I2 I4 . . . 58.96(2) no
I1 I2 I6 . . . 58.457(19) no
I1 I2 Cu5 . . . 51.64(3) no
I3 I2 I4 . . . 58.68(3) no
I3 I2 I6 . . . 106.09(3) no
I3 I2 Cu1 . . . 72.98(2) no
I3 I2 Cu5 . . . 86.70(4) no
I4 I2 I6 . . . 55.67(2) no
I4 I2 Cu2 . . . 53.35(2) no
I6 I2 Cu2 . . . 83.65(2) no
I6 I2 Cu4 . . . 77.38(4) no
Cu1 I2 Cu2 . . . 51.33(2) no
Cu2 I2 Cu5 . . . 68.32(4) no
Cu4 I2 Cu5 . . . 58.44(4) no
I2 I3 I4 . . . 58.39(3) no
I2 I3 I7 . . . 105.42(3) no
I2 I3 I9 . . . 104.04(3) no
I2 I3 Cu1 . . . 56.03(2) no
I2 I3 Cu2 . . . 93.11(4) no
I2 I3 Cu3 . . . 79.01(2) no
I2 I3 Cu6 . . . 89.40(2) no
I4 I3 I7 . . . 106.79(3) no
I4 I3 I9 . . . 61.10(2) no
I4 I3 Cu2 . . . 74.71(4) no
I4 I3 Cu3 . . . 51.781(19) no
I4 I3 Cu6 . . . 77.34(2) no
I7 I3 I9 . . . 56.07(3) no
I7 I3 Cu1 . . . 80.56(2) no
I7 I3 Cu3 . . . 55.11(2) no
I7 I3 Cu4 . . . 93.13(3) no
I7 I3 Cu5 . . . 97.85(2) no
I9 I3 Cu1 . . . 48.74(2) no
I9 I3 Cu4 . . . 74.14(4) no
I9 I3 Cu5 . . . 76.10(2) no
Cu1 I3 Cu2 . . . 50.49(4) no
Cu1 I3 Cu6 . . . 51.50(2) no
Cu2 I3 Cu4 . . . 69.56(4) no
Cu2 I3 Cu5 . . . 73.49(3) no
Cu3 I3 Cu4 . . . 50.87(3) no
Cu3 I3 Cu5 . . . 53.967(17) no
Cu4 I3 Cu6 . . . 68.08(3) no
Cu5 I3 Cu6 . . . 72.33(2) no
I1 I4 I2 . . . 58.33(2) no
I1 I4 I3 . . . 62.67(2) no
I1 I4 I5 . . . 60.419(19) no
I1 I4 I6 . . . 62.18(3) no
I1 I4 I9 . . . 56.99(2) no
I1 I4 Cu5 . . . 51.15(3) no
I2 I4 I3 . . . 62.93(3) no
I2 I4 I5 . . . 110.36(3) no
I2 I4 I6 . . . 66.34(3) no
I2 I4 I9 . . . 107.89(3) no
I2 I4 Cu1 . . . 83.52(4) no
I2 I4 Cu2 . . . 74.77(3) no
I2 I4 Cu3 . . . 95.62(3) no
I2 I4 Cu6 . . . 81.04(3) no
I3 I4 I5 . . . 112.13(3) no
I3 I4 I6 . . . 118.47(4) no
I3 I4 I9 . . . 61.82(2) no
I3 I4 Cu1 . . . 102.23(4) no
I3 I4 Cu3 . . . 80.22(3) no
I3 I4 Cu5 . . . 88.59(4) no
I3 I4 Cu6 . . . 56.77(2) no
I5 I4 I6 . . . 58.01(2) no
I5 I4 I9 . . . 57.73(2) no
I5 I4 Cu2 . . . 78.43(2) no
I5 I4 Cu4 . . . 100.77(3) no
I5 I4 Cu5 . . . 83.13(3) no
I5 I4 Cu6 . . . 55.58(2) no
I6 I4 I9 . . . 106.10(2) no
I6 I4 Cu2 . . . 101.30(3) no
I6 I4 Cu3 . . . 72.36(2) no
I6 I4 Cu4 . . . 86.29(4) no
I6 I4 Cu6 . . . 83.50(2) no
I9 I4 Cu1 . . . 67.26(3) no
I9 I4 Cu4 . . . 73.67(4) no
I9 I4 Cu5 . . . 108.00(4) no
Cu1 I4 Cu2 . . . 72.24(4) no
Cu1 I4 Cu4 . . . 80.20(5) no
Cu1 I4 Cu5 . . . 56.98(4) no
Cu1 I4 Cu6 . . . 49.73(3) no
Cu2 I4 Cu3 . . . 46.54(2) no
Cu2 I4 Cu4 . . . 39.40(3) no
Cu2 I4 Cu5 . . . 85.05(4) no
Cu3 I4 Cu4 . . . 73.19(3) no
Cu3 I4 Cu5 . . . 81.05(3) no
Cu4 I4 Cu5 . . . 56.25(4) no
Cu4 I4 Cu6 . . . 51.84(3) no
Cu5 I4 Cu6 . . . 78.26(3) no
I1 I5 I4 . . . 54.46(2) no
I1 I5 I6 . . . 59.13(3) no
I1 I5 I8 . . . 55.02(2) no
I1 I5 I9 . . . 55.82(3) no
I4 I5 I6 . . . 55.92(2) no
I4 I5 I8 . . . 104.02(3) no
I4 I5 I9 . . . 59.72(2) no
I4 I5 Cu2 . . . 48.94(2) no
I4 I5 Cu3 . . . 72.68(3) no
I4 I5 Cu6 . . . 74.85(2) no
I6 I5 I8 . . . 105.23(3) no
I6 I5 I9 . . . 106.03(3) no
I6 I5 Cu2 . . . 81.90(3) no
I6 I5 Cu3 . . . 95.28(4) no
I6 I5 Cu4 . . . 55.05(2) no
I6 I5 Cu6 . . . 93.81(3) no
I8 I5 I9 . . . 60.15(2) no
I8 I5 Cu1 . . . 89.51(4) no
I8 I5 Cu2 . . . 56.236(19) no
I8 I5 Cu4 . . . 78.52(2) no
I8 I5 Cu5 . . . 93.85(3) no
I9 I5 Cu1 . . . 69.64(3) no
I9 I5 Cu4 . . . 51.00(2) no
I9 I5 Cu5 . . . 76.78(2) no
Cu1 I5 Cu2 . . . 47.17(3) no
Cu1 I5 Cu3 . . . 65.94(4) no
Cu1 I5 Cu6 . . . 66.12(4) no
Cu2 I5 Cu5 . . . 54.21(2) no
Cu3 I5 Cu4 . . . 50.19(3) no
Cu3 I5 Cu5 . . . 72.24(3) no
Cu4 I5 Cu6 . . . 51.271(19) no
Cu5 I5 Cu6 . . . 72.15(2) no
I1 I6 I2 . . . 54.64(2) no
I1 I6 I4 . . . 58.43(2) no
I1 I6 I5 . . . 62.09(2) no
I1 I6 Cu5 . . . 48.17(3) no
I2 I6 I4 . . . 57.99(2) no
I2 I6 I5 . . . 110.14(3) no
I2 I6 Cu1 . . . 76.50(4) no
I2 I6 Cu3 . . . 83.77(3) no
I4 I6 I5 . . . 66.08(2) no
I4 I6 Cu3 . . . 57.14(2) no
I5 I6 Cu4 . . . 78.13(3) no
I5 I6 Cu5 . . . 92.50(4) no
Cu1 I6 Cu5 . . . 58.49(4) no
Cu3 I6 Cu4 . . . 54.287(19) no
Cu3 I6 Cu5 . . . 69.92(3) no
I1 I7 I3 . . . 60.98(2) no
I1 I7 I8 . . . 53.69(2) no
I1 I7 I9 . . . 58.38(2) no
I3 I7 I8 . . . 108.12(3) no
I3 I7 I9 . . . 63.69(3) no
I3 I7 Cu3 . . . 76.64(3) no
I3 I7 Cu6 . . . 89.73(4) no
I8 I7 I9 . . . 59.11(2) no
I8 I7 Cu2 . . . 78.02(4) no
I8 I7 Cu4 . . . 82.29(3) no
I9 I7 Cu4 . . . 56.83(3) no
Cu2 I7 Cu3 . . . 45.91(3) no
Cu2 I7 Cu6 . . . 59.43(4) no
Cu3 I7 Cu4 . . . 54.27(2) no
Cu4 I7 Cu6 . . . 65.15(4) no
I1 I8 I5 . . . 62.861(18) no
I1 I8 I7 . . . 57.87(2) no
I1 I8 I9 . . . 58.13(2) no
I5 I8 I7 . . . 107.09(2) no
I5 I8 I9 . . . 59.96(2) no
I5 I8 Cu2 . . . 75.39(2) no
I5 I8 Cu6 . . . 88.69(4) no
I7 I8 I9 . . . 54.60(3) no
I7 I8 Cu1 . . . 82.85(2) no
I7 I8 Cu3 . . . 76.17(3) no
I9 I8 Cu1 . . . 52.76(2) no
Cu1 I8 Cu2 . . . 52.19(2) no
Cu1 I8 Cu6 . . . 65.10(4) no
Cu3 I8 Cu6 . . . 57.84(5) no
I1 I9 I3 . . . 60.86(2) no
I1 I9 I4 . . . 57.21(2) no
I1 I9 I5 . . . 62.42(2) no
I1 I9 I7 . . . 61.97(3) no
I1 I9 I8 . . . 56.90(2) no
I3 I9 I4 . . . 57.09(2) no
I3 I9 I5 . . . 112.21(3) no
I3 I9 I7 . . . 60.25(3) no
I3 I9 I8 . . . 110.91(3) no
I3 I9 Cu1 . . . 78.06(3) no
I3 I9 Cu3 . . . 102.78(4) no
I3 I9 Cu5 . . . 55.66(2) no
I3 I9 Cu6 . . . 81.15(4) no
I4 I9 I5 . . . 62.55(2) no
I4 I9 I7 . . . 106.92(3) no
I4 I9 I8 . . . 105.92(3) no
I4 I9 Cu2 . . . 70.41(4) no
I4 I9 Cu3 . . . 74.40(3) no
I4 I9 Cu6 . . . 101.24(4) no
I5 I9 I7 . . . 116.97(3) no
I5 I9 I8 . . . 59.89(2) no
I5 I9 Cu2 . . . 105.28(4) no
I5 I9 Cu4 . . . 80.07(3) no
I5 I9 Cu5 . . . 56.55(2) no
I5 I9 Cu6 . . . 83.00(4) no
I7 I9 I8 . . . 66.29(3) no
I7 I9 Cu1 . . . 100.09(4) no
I7 I9 Cu3 . . . 86.76(5) no
I7 I9 Cu4 . . . 72.56(3) no
I7 I9 Cu5 . . . 87.77(3) no
I8 I9 Cu1 . . . 71.53(2) no
I8 I9 Cu2 . . . 83.93(4) no
I8 I9 Cu4 . . . 93.32(3) no
I8 I9 Cu5 . . . 83.00(2) no
Cu1 I9 Cu2 . . . 74.99(4) no
Cu1 I9 Cu4 . . . 45.94(2) no
Cu1 I9 Cu6 . . . 76.96(4) no
Cu2 I9 Cu3 . . . 84.37(5) no
Cu2 I9 Cu5 . . . 56.01(3) no
Cu2 I9 Cu6 . . . 53.24(4) no
Cu3 I9 Cu4 . . . 73.83(3) no
Cu3 I9 Cu5 . . . 55.55(3) no
Cu3 I9 Cu6 . . . 52.36(5) no
Cu4 I9 Cu6 . . . 74.22(3) no
Cu5 I9 Cu6 . . . 75.94(3) no
I1 Cu1 I2 . . . 58.91(3) no
I1 Cu1 I3 . . . 51.81(3) no
I1 Cu1 I4 . . . 99.97(5) no
I1 Cu1 I5 . . . 113.78(4) no
I1 Cu1 I6 . . . 104.36(6) no
I1 Cu1 I8 . . . 53.47(3) no
I1 Cu1 I9 . . . 68.64(4) no
I1 Cu1 Cu2 . . . 39.68(3) no
I1 Cu1 Cu3 . . . 61.62(4) no
I1 Cu1 Cu4 . . . 51.10(3) no
I1 Cu1 Cu5 . . . 75.20(5) no
I1 Cu1 Cu6 . . . 35.88(3) no
I2 Cu1 I3 . . . 50.984(19) no
I2 Cu1 I4 . . . 62.91(3) no
I2 Cu1 I5 . . . 171.47(5) no
I2 Cu1 I6 . . . 70.25(4) no
I2 Cu1 I8 . . . 112.26(3) no
I2 Cu1 I9 . . . 103.45(3) no
I2 Cu1 Cu2 . . . 69.93(3) no
I2 Cu1 Cu3 . . . 118.10(5) no
I2 Cu1 Cu4 . . . 32.57(2) no
I2 Cu1 Cu5 . . . 17.48(4) no
I2 Cu1 Cu6 . . . 90.92(3) no
I3 Cu1 I4 . . . 49.62(3) no
I3 Cu1 I5 . . . 129.40(4) no
I3 Cu1 I6 . . . 121.01(4) no
I3 Cu1 I8 . . . 87.92(2) no
I3 Cu1 I9 . . . 53.20(2) no
I3 Cu1 Cu2 . . . 26.358(14) no
I3 Cu1 Cu3 . . . 79.59(3) no
I3 Cu1 Cu4 . . . 18.44(2) no
I3 Cu1 Cu5 . . . 64.87(3) no
I3 Cu1 Cu6 . . . 58.54(2) no
I4 Cu1 I5 . . . 124.72(6) no
I4 Cu1 I6 . . . 102.32(4) no
I4 Cu1 I8 . . . 131.12(4) no
I4 Cu1 I9 . . . 77.33(3) no
I4 Cu1 Cu2 . . . 72.29(4) no
I4 Cu1 Cu3 . . . 114.19(4) no
I4 Cu1 Cu4 . . . 49.91(4) no
I4 Cu1 Cu5 . . . 61.38(4) no
I4 Cu1 Cu6 . . . 104.03(4) no
I5 Cu1 I6 . . . 109.44(5) no
I5 Cu1 I8 . . . 60.32(3) no
I5 Cu1 I9 . . . 76.20(4) no
I5 Cu1 Cu2 . . . 107.62(4) no
I5 Cu1 Cu3 . . . 56.66(4) no
I5 Cu1 Cu4 . . . 147.55(5) no
I5 Cu1 Cu5 . . . 165.66(6) no
I5 Cu1 Cu6 . . . 83.53(4) no
I6 Cu1 I8 . . . 122.41(3) no
I6 Cu1 I9 . . . 172.66(6) no
I6 Cu1 Cu2 . . . 137.28(5) no
I6 Cu1 Cu3 . . . 142.32(4) no
I6 Cu1 Cu4 . . . 102.60(4) no
I6 Cu1 Cu5 . . . 56.49(4) no
I6 Cu1 Cu6 . . . 135.42(5) no
I8 Cu1 I9 . . . 55.71(2) no
I8 Cu1 Cu2 . . . 61.90(2) no
I8 Cu1 Cu3 . . . 20.43(3) no
I8 Cu1 Cu4 . . . 98.07(4) no
I8 Cu1 Cu5 . . . 127.60(6) no
I8 Cu1 Cu6 . . . 29.382(17) no
I9 Cu1 Cu4 . . . 71.45(3) no
I9 Cu1 Cu5 . . . 118.06(4) no
I9 Cu1 Cu6 . . . 39.06(3) no
Cu2 Cu1 Cu3 . . . 53.71(3) no
Cu2 Cu1 Cu4 . . . 40.92(2) no
Cu2 Cu1 Cu5 . . . 86.45(4) no
Cu3 Cu1 Cu4 . . . 94.29(4) no
Cu3 Cu1 Cu5 . . . 135.50(7) no
Cu4 Cu1 Cu5 . . . 46.79(4) no
Cu4 Cu1 Cu6 . . . 69.81(3) no
Cu5 Cu1 Cu6 . . . 108.30(5) no
I1 Cu2 I2 . . . 50.91(2) no
I1 Cu2 I3 . . . 109.25(4) no
I1 Cu2 I4 . . . 65.90(3) no
I1 Cu2 I5 . . . 49.90(2) no
I1 Cu2 I7 . . . 102.22(4) no
I1 Cu2 I8 . . . 56.39(2) no
I1 Cu2 I9 . . . 97.30(4) no
I1 Cu2 Cu1 . . . 37.60(2) no
I1 Cu2 Cu3 . . . 50.89(3) no
I1 Cu2 Cu4 . . . 56.99(3) no
I1 Cu2 Cu5 . . . 38.60(2) no
I1 Cu2 Cu6 . . . 63.99(4) no
I2 Cu2 I3 . . . 58.35(3) no
I2 Cu2 I4 . . . 51.88(2) no
I2 Cu2 I5 . . . 83.71(2) no
I2 Cu2 I7 . . . 123.11(5) no
I2 Cu2 I8 . . . 107.29(2) no
I2 Cu2 I9 . . . 124.75(5) no
I2 Cu2 Cu1 . . . 58.73(2) no
I2 Cu2 Cu3 . . . 94.31(3) no
I2 Cu2 Cu6 . . . 113.69(4) no
I3 Cu2 I4 . . . 71.58(4) no
I3 Cu2 I5 . . . 124.21(5) no
I3 Cu2 I7 . . . 116.47(6) no
I3 Cu2 I8 . . . 165.64(4) no
I3 Cu2 I9 . . . 122.77(6) no
I3 Cu2 Cu1 . . . 103.15(4) no
I3 Cu2 Cu3 . . . 140.82(6) no
I3 Cu2 Cu4 . . . 55.11(3) no
I3 Cu2 Cu5 . . . 77.13(3) no
I3 Cu2 Cu6 . . . 166.67(7) no
I4 Cu2 I5 . . . 52.63(2) no
I4 Cu2 I7 . . . 167.90(4) no
I4 Cu2 I8 . . . 99.93(3) no
I4 Cu2 I9 . . . 75.10(4) no
I4 Cu2 Cu1 . . . 35.465(18) no
I4 Cu2 Cu3 . . . 69.33(3) no
I7 Cu2 I8 . . . 70.20(3) no
I7 Cu2 I9 . . . 105.35(5) no
I7 Cu2 Cu1 . . . 132.91(4) no
I7 Cu2 Cu3 . . . 101.74(4) no
I7 Cu2 Cu4 . . . 139.78(6) no
I7 Cu2 Cu5 . . . 137.37(4) no
I7 Cu2 Cu6 . . . 57.07(5) no
I8 Cu2 I9 . . . 63.70(3) no
I8 Cu2 Cu1 . . . 65.91(2) no
I8 Cu2 Cu3 . . . 31.91(2) no
I8 Cu2 Cu4 . . . 111.21(3) no
I8 Cu2 Cu5 . . . 89.52(2) no
I8 Cu2 Cu6 . . . 13.14(4) no
I9 Cu2 Cu1 . . . 69.52(4) no
I9 Cu2 Cu3 . . . 47.78(3) no
I9 Cu2 Cu4 . . . 110.89(6) no
I9 Cu2 Cu5 . . . 97.69(5) no
I9 Cu2 Cu6 . . . 70.38(5) no
Cu1 Cu2 Cu4 . . . 51.65(3) no
Cu1 Cu2 Cu6 . . . 78.58(4) no
Cu3 Cu2 Cu4 . . . 90.30(4) no
Cu3 Cu2 Cu5 . . . 68.63(3) no
Cu3 Cu2 Cu6 . . . 44.88(4) no
Cu4 Cu2 Cu6 . . . 120.72(5) no
Cu5 Cu2 Cu6 . . . 100.01(4) no
I1 Cu3 I3 . . . 48.69(2) no
I1 Cu3 I4 . . . 63.31(2) no
I1 Cu3 I5 . . . 111.92(4) no
I1 Cu3 I6 . . . 56.29(3) no
I1 Cu3 I7 . . . 61.87(3) no
I1 Cu3 I8 . . . 96.23(5) no
I1 Cu3 I9 . . . 98.66(4) no
I1 Cu3 Cu1 . . . 58.88(4) no
I1 Cu3 Cu2 . . . 52.20(3) no
I1 Cu3 Cu6 . . . 65.25(4) no
I3 Cu3 I4 . . . 48.000(19) no
I3 Cu3 I5 . . . 123.38(3) no
I3 Cu3 I6 . . . 84.075(18) no
I3 Cu3 I7 . . . 48.252(17) no
I3 Cu3 I8 . . . 118.37(5) no
I3 Cu3 I9 . . . 50.55(3) no
I3 Cu3 Cu1 . . . 72.08(3) no
I3 Cu3 Cu2 . . . 16.18(2) no
I3 Cu3 Cu4 . . . 25.288(18) no
I3 Cu3 Cu5 . . . 55.654(18) no
I3 Cu3 Cu6 . . . 61.32(3) no
I4 Cu3 I5 . . . 75.40(3) no
I4 Cu3 I6 . . . 50.492(19) no
I4 Cu3 I7 . . . 96.17(2) no
I4 Cu3 I8 . . . 159.51(5) no
I4 Cu3 I9 . . . 71.82(3) no
I4 Cu3 Cu2 . . . 64.13(2) no
I4 Cu3 Cu6 . . . 108.76(3) no
I5 Cu3 I6 . . . 55.64(3) no
I5 Cu3 I7 . . . 171.43(3) no
I5 Cu3 I8 . . . 116.14(4) no
I5 Cu3 I9 . . . 117.26(6) no
I5 Cu3 Cu1 . . . 57.40(4) no
I5 Cu3 Cu2 . . . 139.42(4) no
I5 Cu3 Cu4 . . . 104.70(4) no
I5 Cu3 Cu5 . . . 78.43(3) no
I5 Cu3 Cu6 . . . 171.71(5) no
I6 Cu3 I7 . . . 117.76(3) no
I6 Cu3 I8 . . . 120.20(4) no
I6 Cu3 I9 . . . 122.25(3) no
I6 Cu3 Cu1 . . . 18.65(2) no
I6 Cu3 Cu2 . . . 97.37(3) no
I6 Cu3 Cu4 . . . 58.91(2) no
I6 Cu3 Cu6 . . . 121.10(5) no
I7 Cu3 I8 . . . 71.45(4) no
I7 Cu3 I9 . . . 60.21(4) no
I7 Cu3 Cu1 . . . 114.47(4) no
I7 Cu3 Cu2 . . . 32.35(2) no
I7 Cu3 Cu4 . . . 66.80(3) no
I7 Cu3 Cu5 . . . 93.65(3) no
I8 Cu3 I9 . . . 112.98(5) no
I8 Cu3 Cu1 . . . 138.34(5) no
I8 Cu3 Cu2 . . . 103.43(5) no
I8 Cu3 Cu4 . . . 126.45(5) no
I8 Cu3 Cu5 . . . 129.69(5) no
I8 Cu3 Cu6 . . . 57.72(4) no
I9 Cu3 Cu1 . . . 104.06(4) no
I9 Cu3 Cu2 . . . 47.86(4) no
I9 Cu3 Cu4 . . . 72.59(3) no
I9 Cu3 Cu5 . . . 98.21(3) no
I9 Cu3 Cu6 . . . 71.03(5) no
Cu1 Cu3 Cu2 . . . 87.32(3) no
Cu1 Cu3 Cu4 . . . 48.67(3) no
Cu1 Cu3 Cu6 . . . 122.46(6) no
Cu2 Cu3 Cu4 . . . 38.98(2) no
Cu2 Cu3 Cu5 . . . 69.24(2) no
Cu2 Cu3 Cu6 . . . 45.78(3) no
Cu4 Cu3 Cu6 . . . 77.40(4) no
Cu5 Cu3 Cu6 . . . 101.16(4) no
I1 Cu4 I2 . . . 99.55(4) no
I1 Cu4 I3 . . . 113.65(5) no
I1 Cu4 I4 . . . 100.00(4) no
I1 Cu4 I5 . . . 48.27(2) no
I1 Cu4 I6 . . . 62.45(3) no
I1 Cu4 I7 . . . 55.89(3) no
I1 Cu4 I9 . . . 63.72(3) no
I1 Cu4 Cu1 . . . 51.14(3) no
I1 Cu4 Cu2 . . . 61.42(3) no
I1 Cu4 Cu3 . . . 35.26(2) no
I1 Cu4 Cu5 . . . 75.70(4) no
I2 Cu4 I3 . . . 120.85(6) no
I2 Cu4 I4 . . . 107.73(6) no
I2 Cu4 I5 . . . 116.31(4) no
I2 Cu4 I6 . . . 70.14(4) no
I2 Cu4 I7 . . . 125.97(5) no
I2 Cu4 I9 . . . 162.37(3) no
I2 Cu4 Cu1 . . . 103.14(4) no
I2 Cu4 Cu2 . . . 145.13(7) no
I2 Cu4 Cu3 . . . 128.84(3) no
I2 Cu4 Cu5 . . . 57.58(5) no
I2 Cu4 Cu6 . . . 129.30(4) no
I3 Cu4 I4 . . . 112.45(6) no
I3 Cu4 I5 . . . 122.45(4) no
I3 Cu4 I6 . . . 168.97(5) no
I3 Cu4 I7 . . . 57.82(3) no
I3 Cu4 I9 . . . 73.64(4) no
I3 Cu4 Cu1 . . . 135.92(5) no
I3 Cu4 Cu2 . . . 55.33(3) no
I3 Cu4 Cu3 . . . 103.84(4) no
I3 Cu4 Cu5 . . . 170.30(5) no
I3 Cu4 Cu6 . . . 82.17(3) no
I4 Cu4 I5 . . . 52.10(3) no
I4 Cu4 I6 . . . 60.13(3) no
I4 Cu4 I7 . . . 122.51(4) no
I4 Cu4 I9 . . . 71.95(4) no
I4 Cu4 Cu1 . . . 49.89(3) no
I4 Cu4 Cu2 . . . 104.44(5) no
I4 Cu4 Cu3 . . . 72.78(3) no
I4 Cu4 Cu5 . . . 61.73(5) no
I4 Cu4 Cu6 . . . 101.64(4) no
I5 Cu4 I6 . . . 46.827(19) no
I5 Cu4 I7 . . . 84.04(2) no
I5 Cu4 I9 . . . 48.93(2) no
I5 Cu4 Cu1 . . . 13.74(2) no
I5 Cu4 Cu2 . . . 74.36(3) no
I5 Cu4 Cu3 . . . 25.12(2) no
I5 Cu4 Cu5 . . . 61.25(3) no
I5 Cu4 Cu6 . . . 56.14(2) no
I6 Cu4 I7 . . . 117.78(2) no
I6 Cu4 I9 . . . 95.75(3) no
I6 Cu4 Cu1 . . . 33.22(2) no
I6 Cu4 Cu2 . . . 116.77(3) no
I6 Cu4 Cu3 . . . 66.80(2) no
I6 Cu4 Cu5 . . . 15.53(2) no
I6 Cu4 Cu6 . . . 91.22(2) no
I7 Cu4 I9 . . . 50.61(3) no
I7 Cu4 Cu1 . . . 95.28(3) no
I7 Cu4 Cu2 . . . 19.20(3) no
I7 Cu4 Cu3 . . . 58.93(2) no
I7 Cu4 Cu5 . . . 131.59(3) no
I9 Cu4 Cu1 . . . 62.61(3) no
I9 Cu4 Cu5 . . . 109.96(4) no
Cu1 Cu4 Cu2 . . . 87.43(4) no
Cu1 Cu4 Cu3 . . . 37.03(2) no
Cu1 Cu4 Cu5 . . . 47.51(3) no
Cu1 Cu4 Cu6 . . . 66.84(3) no
Cu2 Cu4 Cu3 . . . 50.72(3) no
Cu2 Cu4 Cu5 . . . 132.26(4) no
Cu3 Cu4 Cu5 . . . 82.26(3) no
Cu5 Cu4 Cu6 . . . 106.25(3) no
I1 Cu5 I2 . . . 91.14(5) no
I1 Cu5 I3 . . . 60.00(3) no
I1 Cu5 I4 . . . 88.87(4) no
I1 Cu5 I5 . . . 60.00(2) no
I1 Cu5 I6 . . . 96.78(3) no
I1 Cu5 I9 . . . 42.51(2) no
I1 Cu5 Cu1 . . . 55.17(4) no
I1 Cu5 Cu4 . . . 55.31(3) no
I2 Cu5 I3 . . . 63.55(4) no
I2 Cu5 I4 . . . 112.98(5) no
I2 Cu5 I5 . . . 150.73(5) no
I2 Cu5 I6 . . . 137.70(6) no
I2 Cu5 I9 . . . 109.20(4) no
I2 Cu5 Cu1 . . . 144.66(7) no
I2 Cu5 Cu2 . . . 83.67(4) no
I2 Cu5 Cu3 . . . 121.55(5) no
I2 Cu5 Cu4 . . . 63.98(5) no
I2 Cu5 Cu6 . . . 97.17(4) no
I3 Cu5 I4 . . . 59.32(4) no
I3 Cu5 I5 . . . 94.91(2) no
I3 Cu5 I6 . . . 152.01(4) no
I3 Cu5 I9 . . . 48.237(18) no
I3 Cu5 Cu1 . . . 87.77(4) no
I3 Cu5 Cu3 . . . 70.38(2) no
I3 Cu5 Cu6 . . . 53.918(17) no
I4 Cu5 I5 . . . 65.29(3) no
I4 Cu5 I6 . . . 108.68(6) no
I4 Cu5 I9 . . . 46.54(3) no
I4 Cu5 Cu1 . . . 61.64(4) no
I4 Cu5 Cu2 . . . 62.38(4) no
I4 Cu5 Cu3 . . . 66.54(3) no
I4 Cu5 Cu4 . . . 62.03(5) no
I4 Cu5 Cu6 . . . 75.62(3) no
I5 Cu5 I6 . . . 58.01(3) no
I5 Cu5 I9 . . . 46.674(19) no
I5 Cu5 Cu2 . . . 69.59(2) no
I5 Cu5 Cu4 . . . 92.87(4) no
I5 Cu5 Cu6 . . . 53.59(2) no
I6 Cu5 I9 . . . 104.39(4) no
I6 Cu5 Cu1 . . . 65.02(4) no
I6 Cu5 Cu2 . . . 123.26(4) no
I6 Cu5 Cu3 . . . 81.66(3) no
I6 Cu5 Cu4 . . . 148.78(5) no
I6 Cu5 Cu6 . . . 99.86(3) no
I9 Cu5 Cu1 . . . 39.54(3) no
I9 Cu5 Cu4 . . . 46.39(3) no
Cu1 Cu5 Cu2 . . . 62.54(4) no
Cu1 Cu5 Cu4 . . . 85.70(5) no
Cu1 Cu5 Cu6 . . . 47.62(4) no
Cu2 Cu5 Cu3 . . . 42.132(19) no
Cu3 Cu5 Cu4 . . . 67.24(3) no
Cu4 Cu5 Cu6 . . . 49.69(3) no
I1 Cu6 I3 . . . 60.70(2) no
I1 Cu6 I4 . . . 41.05(2) no
I1 Cu6 I5 . . . 61.55(3) no
I1 Cu6 I7 . . . 106.29(5) no
I1 Cu6 I8 . . . 98.60(5) no
I1 Cu6 I9 . . . 89.78(4) no
I1 Cu6 Cu2 . . . 63.66(4) no
I1 Cu6 Cu3 . . . 62.78(4) no
I3 Cu6 I4 . . . 45.895(19) no
I3 Cu6 I5 . . . 95.31(3) no
I3 Cu6 I7 . . . 60.81(3) no
I3 Cu6 I8 . . . 155.47(5) no
I3 Cu6 I9 . . . 62.96(3) no
I3 Cu6 Cu1 . . . 69.96(2) no
I3 Cu6 Cu3 . . . 92.83(3) no
I3 Cu6 Cu5 . . . 53.750(18) no
I4 Cu6 I5 . . . 49.576(18) no
I4 Cu6 I7 . . . 106.69(3) no
I4 Cu6 I8 . . . 110.07(5) no
I4 Cu6 I9 . . . 48.83(3) no
I4 Cu6 Cu2 . . . 43.53(4) no
I4 Cu6 Cu3 . . . 47.45(3) no
I5 Cu6 I7 . . . 155.44(4) no
I5 Cu6 I8 . . . 61.46(4) no
I5 Cu6 I9 . . . 60.78(4) no
I5 Cu6 Cu2 . . . 92.14(5) no
I5 Cu6 Cu4 . . . 72.58(3) no
I5 Cu6 Cu5 . . . 54.26(2) no
I7 Cu6 I8 . . . 142.99(7) no
I7 Cu6 I9 . . . 100.06(5) no
I7 Cu6 Cu1 . . . 129.66(4) no
I7 Cu6 Cu2 . . . 63.50(5) no
I7 Cu6 Cu3 . . . 152.16(5) no
I7 Cu6 Cu4 . . . 86.38(3) no
I7 Cu6 Cu5 . . . 108.28(4) no
I8 Cu6 I9 . . . 107.09(6) no
I8 Cu6 Cu1 . . . 85.52(5) no
I8 Cu6 Cu2 . . . 153.50(8) no
I8 Cu6 Cu3 . . . 64.43(5) no
I8 Cu6 Cu4 . . . 126.79(5) no
I8 Cu6 Cu5 . . . 102.85(4) no
I9 Cu6 Cu1 . . . 63.98(4) no
I9 Cu6 Cu2 . . . 56.38(4) no
I9 Cu6 Cu3 . . . 56.62(4) no
I9 Cu6 Cu4 . . . 68.21(3) no
I9 Cu6 Cu5 . . . 74.83(3) no
Cu1 Cu6 Cu2 . . . 68.79(4) no
Cu1 Cu6 Cu4 . . . 43.35(2) no
Cu2 Cu6 Cu3 . . . 89.34(5) no
Cu2 Cu6 Cu5 . . . 55.06(3) no
Cu3 Cu6 Cu4 . . . 71.42(3) no
Cu3 Cu6 Cu5 . . . 54.42(3) no
C1a1 N1 C1b1 . . . 110.9(5) no
C1a1 N1 C1c1 . . . 107.4(5) no
C1a1 N1 C1d1 . . . 110.3(5) no
C1b1 N1 C1c1 . . . 110.9(5) no
C1b1 N1 C1d1 . . . 106.4(5) no
C1c1 N1 C1d1 . . . 111.0(5) no
N1 C1a1 C1a2 . . . 115.1(6) no
N1 C1a1 H1a11 . . . 109.4574 no
N1 C1a1 H1a12 . . . 109.4659 no
H1a11 C1a1 H1a12 . . . 103.2485 no
C1a1 C1a2 C1a3 . . . 111.1(6) no
C1a1 C1a2 H1a21 . . . 109.4259 no
C1a1 C1a2 H1a22 . . . 109.476 no
C1a3 C1a2 H1a21 . . . 109.4958 no
C1a3 C1a2 H1a22 . . . 109.5135 no
H1a21 C1a2 H1a22 . . . 107.7547 no
C1a2 C1a3 C1a4 . . . 112.8(6) no
C1a2 C1a3 H1a31 . . . 109.4798 no
C1a2 C1a3 H1a32 . . . 109.4973 no
C1a4 C1a3 H1a31 . . . 109.4317 no
C1a4 C1a3 H1a32 . . . 109.4408 no
H1a31 C1a3 H1a32 . . . 105.9247 no
C1a3 C1a4 C1a5 . . . 114.1(7) no
C1a3 C1a4 H1a41 . . . 109.4872 no
C1a3 C1a4 H1a42 . . . 109.566 no
C1a5 C1a4 H1a41 . . . 109.386 no
C1a5 C1a4 H1a42 . . . 109.4387 no
H1a41 C1a4 H1a42 . . . 104.3982 no
C1a4 C1a5 H1a51 . . . 109.5054 no
C1a4 C1a5 H1a52 . . . 109.4869 no
C1a4 C1a5 H1a53 . . . 109.4394 no
H1a51 C1a5 H1a52 . . . 109.4729 no
H1a51 C1a5 H1a53 . . . 109.4909 no
H1a52 C1a5 H1a53 . . . 109.4318 no
N1 C1b1 C1b2 . . . 114.1(6) no
N1 C1b1 H1b1 . . . 109.5254 no
N1 C1b1 H1b2 . . . 109.4838 no
C1b2 C1b1 H1b1 . . . 109.4821 no
C1b2 C1b1 H1b2 . . . 109.4198 no
H1b1 C1b1 H1b2 . . . 104.4145 no
C1b1 C1b2 C1b3 . . . 112.0(6) no
C1b1 C1b2 H1b21 . . . 109.471 no
C1b1 C1b2 H1b22 . . . 109.5269 no
C1b3 C1b2 H1b21 . . . 109.408 no
C1b3 C1b2 H1b22 . . . 109.4393 no
H1b21 C1b2 H1b22 . . . 106.8559 no
C1b2 C1b3 C1b4 . . . 113.8(6) no
C1b2 C1b3 H1b31 . . . 109.4634 no
C1b2 C1b3 H1b32 . . . 109.4403 no
C1b4 C1b3 H1b31 . . . 109.4671 no
C1b4 C1b3 H1b32 . . . 109.4806 no
H1b31 C1b3 H1b32 . . . 104.7764 no
C1b3 C1b4 C1b5 . . . 114.0(7) no
C1b3 C1b4 H1b41 . . . 109.437 no
C1b3 C1b4 H1b42 . . . 109.5765 no
C1b5 C1b4 H1b41 . . . 109.4132 no
C1b5 C1b4 H1b42 . . . 109.4973 no
H1b41 C1b4 H1b42 . . . 104.4818 no
C1b4 C1b5 H1b51 . . . 109.4842 no
C1b4 C1b5 H1b52 . . . 109.5462 no
C1b4 C1b5 H1b53 . . . 109.5087 no
H1b51 C1b5 H1b52 . . . 109.3896 no
H1b51 C1b5 H1b53 . . . 109.4312 no
H1b52 C1b5 H1b53 . . . 109.4673 no
N1 C1c1 C1c2 . . . 115.5(6) no
N1 C1c1 H1c11 . . . 109.4073 no
N1 C1c1 H1c12 . . . 109.5622 no
C1c2 C1c1 H1c11 . . . 109.429 no
C1c2 C1c1 H1c12 . . . 109.503 no
H1c11 C1c1 H1c12 . . . 102.6816 no
C1c1 C1c2 C1c3 . . . 110.7(6) no
C1c1 C1c2 H1c21 . . . 109.4291 no
C1c1 C1c2 H1c22 . . . 109.4765 no
C1c3 C1c2 H1c21 . . . 109.5319 no
C1c3 C1c2 H1c22 . . . 109.4452 no
H1c21 C1c2 H1c22 . . . 108.2392 no
C1c2 C1c3 C1c4 . . . 111.8(6) no
C1c2 C1c3 H1c31 . . . 109.3963 no
C1c2 C1c3 H1c32 . . . 109.5123 no
C1c4 C1c3 H1c31 . . . 109.4163 no
C1c4 C1c3 H1c32 . . . 109.5444 no
H1c31 C1c3 H1c32 . . . 107.0336 no
C1c3 C1c4 C1c5 . . . 113.1(6) no
C1c3 C1c4 H1c41 . . . 109.5547 no
C1c3 C1c4 H1c42 . . . 109.445 no
C1c5 C1c4 H1c41 . . . 109.468 no
C1c5 C1c4 H1c42 . . . 109.4271 no
H1c41 C1c4 H1c42 . . . 105.5381 no
C1c4 C1c5 H1c51 . . . 109.5427 no
C1c4 C1c5 H1c52 . . . 109.4677 no
C1c4 C1c5 H1c53 . . . 109.5007 no
H1c51 C1c5 H1c52 . . . 109.4544 no
H1c51 C1c5 H1c53 . . . 109.4562 no
H1c52 C1c5 H1c53 . . . 109.4055 no
N1 C1d1 C1d2 . . . 117.0(6) no
N1 C1d1 H1d11 . . . 109.4453 no
N1 C1d1 H1d12 . . . 109.4237 no
C1d2 C1d1 H1d11 . . . 109.5198 no
C1d2 C1d1 H1d12 . . . 109.5145 no
H1d11 C1d1 H1d12 . . . 100.6709 no
C1d1 C1d2 C1d3 . . . 110.0(6) no
C1d1 C1d2 H1d21 . . . 109.4803 no
C1d1 C1d2 H1d22 . . . 109.4772 no
C1d3 C1d2 H1d21 . . . 109.4143 no
C1d3 C1d2 H1d22 . . . 109.4336 no
H1d21 C1d2 H1d22 . . . 108.9988 no
C1d2 C1d3 C1d4 . . . 114.2(7) no
C1d2 C1d3 H1d31 . . . 109.5024 no
C1d2 C1d3 H1d32 . . . 109.4656 no
C1d4 C1d3 H1d31 . . . 109.5155 no
C1d4 C1d3 H1d32 . . . 109.4533 no
H1d31 C1d3 H1d32 . . . 104.211 no
C1d3 C1d4 C1d5 . . . 113.9(8) no
C1d3 C1d4 H1d41 . . . 109.4336 no
C1d3 C1d4 H1d42 . . . 109.4921 no
C1d5 C1d4 H1d41 . . . 109.4794 no
C1d5 C1d4 H1d42 . . . 109.4936 no
H1d41 C1d4 H1d42 . . . 104.6579 no
C1d4 C1d5 H1d51 . . . 109.3783 no
C1d4 C1d5 H1d52 . . . 109.5029 no
C1d4 C1d5 H1d53 . . . 109.4603 no
H1d51 C1d5 H1d52 . . . 109.4662 no
H1d51 C1d5 H1d53 . . . 109.4426 no
H1d52 C1d5 H1d53 . . . 109.5769 no
C2a1 N2 C2b1 . . . 111.5(5) no
C2b1 N2 C2c1 . . . 106.1(5) no
C2c1 N2 C2d1 . . . 110.8(5) no
N2 C2a1 C2a2 . . . 116.6(6) no
N2 C2a1 H2a11 . . . 109.4293 no
N2 C2a1 H2a12 . . . 109.4333 no
C2a2 C2a1 H2a11 . . . 109.5092 no
C2a2 C2a1 H2a12 . . . 109.4963 no
H2a11 C2a1 H2a12 . . . 101.267 no
C2a1 C2a2 C2a3 . . . 109.3(6) no
C2a1 C2a2 H2a21 . . . 109.4614 no
C2a1 C2a2 H2a22 . . . 109.4708 no
C2a3 C2a2 H2a21 . . . 109.4286 no
C2a3 C2a2 H2a22 . . . 109.4951 no
H2a21 C2a2 H2a22 . . . 109.6786 no
C2a2 C2a3 C2a4 . . . 112.8(6) no
C2a2 C2a3 H2a31 . . . 109.5301 no
C2a2 C2a3 H2a32 . . . 109.4557 no
C2a4 C2a3 H2a31 . . . 109.484 no
C2a4 C2a3 H2a32 . . . 109.4312 no
H2a31 C2a3 H2a32 . . . 105.8974 no
C2a3 C2a4 C2a5 . . . 112.1(7) no
C2a3 C2a4 H2a41 . . . 109.4955 no
C2a3 C2a4 H2a42 . . . 109.5285 no
C2a5 C2a4 H2a41 . . . 109.4465 no
C2a5 C2a4 H2a42 . . . 109.4248 no
H2a41 C2a4 H2a42 . . . 106.6775 no
C2a4 C2a5 H2a51 . . . 109.5503 no
C2a4 C2a5 H2a52 . . . 109.5081 no
C2a4 C2a5 H2a53 . . . 109.5362 no
H2a51 C2a5 H2a52 . . . 109.3798 no
H2a51 C2a5 H2a53 . . . 109.4183 no
H2a52 C2a5 H2a53 . . . 109.4342 no
N2 C2b1 C2b2 . . . 113.3(5) no
N2 C2b1 H2b11 . . . 109.4907 no
N2 C2b1 H2b12 . . . 109.5087 no
C2b2 C2b1 H2b11 . . . 109.4045 no
C2b2 C2b1 H2b12 . . . 109.5098 no
H2b11 C2b1 H2b12 . . . 105.3559 no
C2b1 C2b2 C2b3 . . . 111.9(6) no
C2b1 C2b2 H2b21 . . . 109.5911 no
C2b1 C2b2 H2b22 . . . 109.4868 no
C2b3 C2b2 H2b21 . . . 109.4466 no
C2b3 C2b2 H2b22 . . . 109.4034 no
C2b2 C2b3 C2b4 . . . 112.2(6) no
C2b2 C2b3 H2b31 . . . 109.4712 no
C2b2 C2b3 H2b32 . . . 109.4697 no
C2b4 C2b3 H2b31 . . . 109.4551 no
C2b4 C2b3 H2b32 . . . 109.4574 no
H2b31 C2b3 H2b32 . . . 106.6521 no
C2b3 C2b4 C2b5 . . . 113.3(7) no
C2b3 C2b4 H2b41 . . . 109.5287 no
C2b3 C2b4 H2b42 . . . 109.5679 no
C2b5 C2b4 H2b41 . . . 109.3413 no
C2b5 C2b4 H2b42 . . . 109.444 no
H2b41 C2b4 H2b42 . . . 105.333 no
C2b4 C2b5 H2b51 . . . 109.4629 no
C2b4 C2b5 H2b52 . . . 109.4369 no
C2b4 C2b5 H2b53 . . . 109.3207 no
H2b51 C2b5 H2b52 . . . 109.5854 no
H2b51 C2b5 H2b53 . . . 109.5156 no
H2b52 C2b5 H2b53 . . . 109.5056 no
N2 C2c1 C2c2 . . . 114.8(5) no
N2 C2c1 H2c11 . . . 109.5415 no
N2 C2c1 H2c12 . . . 109.45 no
C2c2 C2c1 H2c11 . . . 109.4654 no
C2c2 C2c1 H2c12 . . . 109.4159 no
H2c11 C2c1 H2c12 . . . 103.554 no
C2c1 C2c2 C2c3 . . . 111.1(5) no
C2c1 C2c2 H2c21 . . . 109.483 no
C2c1 C2c2 H2c22 . . . 109.5134 no
C2c3 C2c2 H2c21 . . . 109.3607 no
C2c3 C2c2 H2c22 . . . 109.5238 no
H2c21 C2c2 H2c22 . . . 107.7477 no
C2c2 C2c3 C2c4 . . . 115.9(6) no
C2c2 C2c3 H2c31 . . . 109.547 no
C2c2 C2c3 H2c32 . . . 109.551 no
C2c4 C2c3 H2c31 . . . 109.4183 no
C2c4 C2c3 H2c32 . . . 109.444 no
H2c31 C2c3 H2c32 . . . 102.0324 no
C2c3 C2c4 C2c5 . . . 112.2(7) no
C2c3 C2c4 H2c41 . . . 109.5261 no
C2c3 C2c4 H2c42 . . . 109.4839 no
C2c5 C2c4 H2c41 . . . 109.4397 no
C2c5 C2c4 H2c42 . . . 109.4084 no
H2c41 C2c4 H2c42 . . . 106.6784 no
C2c4 C2c5 H2c51 . . . 109.4975 no
C2c4 C2c5 H2c52 . . . 109.4409 no
C2c4 C2c5 H2c53 . . . 109.457 no
H2c51 C2c5 H2c52 . . . 109.5041 no
H2c51 C2c5 H2c53 . . . 109.4894 no
H2c52 C2c5 H2c53 . . . 109.4385 no
N2 C2d1 C2d2 . . . 115.9(5) no
N2 C2d1 H2d11 . . . 109.4661 no
N2 C2d1 H2d12 . . . 109.4446 no
C2d2 C2d1 H2d11 . . . 109.517 no
C2d2 C2d1 H2d12 . . . 109.4464 no
H2d11 C2d1 H2d12 . . . 102.2073 no
C2d1 C2d2 C2d3 . . . 111.8(5) no
C2d1 C2d2 H2d21 . . . 109.4543 no
C2d1 C2d2 H2d22 . . . 109.5206 no
C2d3 C2d2 H2d21 . . . 109.4788 no
C2d3 C2d2 H2d22 . . . 109.4826 no
H2d21 C2d2 H2d22 . . . 107.0114 no
C2d2 C2d3 C2d4 . . . 114.4(6) no
C2d2 C2d3 H2d31 . . . 109.4738 no
C2d2 C2d3 H2d32 . . . 109.5317 no
C2d4 C2d3 H2d31 . . . 109.4282 no
C2d4 C2d3 H2d32 . . . 109.4851 no
H2d31 C2d3 H2d32 . . . 103.9746 no
C2d3 C2d4 C2d5 . . . 113.4(7) no
C2d3 C2d4 H2d41 . . . 109.466 no
C2d3 C2d4 H2d42 . . . 109.5143 no
H2d41 C2d4 H2d42 . . . 105.2536 no
C3a1 N3 C3b1 . . . 111.7(5) no
C3a1 N3 C3c1 . . . 106.4(5) no
C3a1 N3 C3d1 . . . 110.9(4) no
C3b1 N3 C3c1 . . . 112.3(5) no
C3b1 N3 C3d1 . . . 105.6(5) no
N3 C3a1 C3a2 . . . 116.4(5) no
N3 C3a1 H3a11 . . . 109.5237 no
N3 C3a1 H3a12 . . . 109.5254 no
C3a2 C3a1 H3a11 . . . 109.4524 no
C3a2 C3a1 H3a12 . . . 109.4142 no
H3a11 C3a1 H3a12 . . . 101.5301 no
C3a1 C3a2 C3a3 . . . 110.6(6) no
C3a1 C3a2 H3a21 . . . 109.4987 no
C3a1 C3a2 H3a22 . . . 109.4485 no
C3a3 C3a2 H3a21 . . . 109.4753 no
C3a3 C3a2 H3a22 . . . 109.4197 no
H3a21 C3a2 H3a22 . . . 108.3972 no
C3a2 C3a3 C3a4 . . . 114.4(6) no
C3a2 C3a3 H3a31 . . . 109.4584 no
C3a2 C3a3 H3a32 . . . 109.4064 no
C3a4 C3a3 H3a31 . . . 109.5445 no
C3a4 C3a3 H3a32 . . . 109.4633 no
H3a31 C3a3 H3a32 . . . 104.1159 no
C3a3 C3a4 C3a5 . . . 112.4(6) no
C3a3 C3a4 H3a41 . . . 109.5212 no
C3a3 C3a4 H3a42 . . . 109.4472 no
C3a5 C3a4 H3a41 . . . 109.4812 no
C3a5 C3a4 H3a42 . . . 109.4664 no
H3a41 C3a4 H3a42 . . . 106.3109 no
C3a4 C3a5 H3a51 . . . 109.4545 no
C3a4 C3a5 H3a52 . . . 109.4989 no
C3a4 C3a5 H3a53 . . . 109.5071 no
H3a51 C3a5 H3a52 . . . 109.4186 no
H3a51 C3a5 H3a53 . . . 109.4582 no
H3a52 C3a5 H3a53 . . . 109.4901 no
N3 C3b1 C3b2 . . . 115.1(5) no
N3 C3b1 H3b11 . . . 109.5532 no
N3 C3b1 H3b12 . . . 109.4212 no
C3b2 C3b1 H3b11 . . . 109.5367 no
C3b2 C3b1 H3b12 . . . 109.3753 no
H3b11 C3b1 H3b12 . . . 103.2317 no
C3b1 C3b2 C3b3 . . . 109.7(6) no
C3b1 C3b2 H3b21 . . . 109.543 no
C3b1 C3b2 H3b22 . . . 109.3853 no
C3b3 C3b2 H3b21 . . . 109.4903 no
C3b3 C3b2 H3b22 . . . 109.4566 no
H3b21 C3b2 H3b22 . . . 109.212 no
C3b2 C3b3 C3b4 . . . 114.9(6) no
C3b2 C3b3 H3b31 . . . 109.4491 no
C3b2 C3b3 H3b32 . . . 109.4096 no
C3b4 C3b3 H3b31 . . . 109.5153 no
C3b4 C3b3 H3b32 . . . 109.47 no
H3b31 C3b3 H3b32 . . . 103.4697 no
C3b3 C3b4 C3b5 . . . 114.8(6) no
C3b5 C3b4 H3b41 . . . 109.4895 no
C3b5 C3b4 H3b42 . . . 109.4906 no
H3b41 C3b4 H3b42 . . . 103.6464 no
C3b4 C3b5 H3b51 . . . 109.5107 no
C3b4 C3b5 H3b52 . . . 109.4966 no
C3b4 C3b5 H3b53 . . . 109.4812 no
H3b51 C3b5 H3b52 . . . 109.4801 no
H3b51 C3b5 H3b53 . . . 109.4474 no
H3b52 C3b5 H3b53 . . . 109.4113 no
N3 C3c1 C3c2 . . . 116.4(5) no
N3 C3c1 H3c11 . . . 109.4434 no
N3 C3c1 H3c12 . . . 109.4597 no
C3c2 C3c1 H3c11 . . . 109.4706 no
C3c2 C3c1 H3c12 . . . 109.4822 no
H3c11 C3c1 H3c12 . . . 101.6168 no
C3c1 C3c2 C3c3 . . . 110.0(6) no
C3c1 C3c2 H3c21 . . . 109.4312 no
C3c1 C3c2 H3c22 . . . 109.4272 no
C3c3 C3c2 H3c21 . . . 109.5297 no
C3c3 C3c2 H3c22 . . . 109.5529 no
H3c21 C3c2 H3c22 . . . 108.8425 no
C3c2 C3c3 C3c4 . . . 114.6(6) no
C3c2 C3c3 H3c31 . . . 109.5371 no
C3c2 C3c3 H3c32 . . . 109.4759 no
C3c4 C3c3 H3c31 . . . 109.4638 no
C3c4 C3c3 H3c32 . . . 109.4015 no
H3c31 C3c3 H3c32 . . . 103.8616 no
C3c3 C3c4 C3c5 . . . 113.1(7) no
C3c3 C3c4 H3c41 . . . 109.5053 no
C3c3 C3c4 H3c42 . . . 109.536 no
C3c5 C3c4 H3c41 . . . 109.5604 no
C3c5 C3c4 H3c42 . . . 109.3496 no
H3c41 C3c4 H3c42 . . . 105.5502 no
C3c4 C3c5 H3c51 . . . 109.4882 no
C3c4 C3c5 H3c52 . . . 109.366 no
C3c4 C3c5 H3c53 . . . 109.6724 no
H3c51 C3c5 H3c52 . . . 109.2035 no
H3c51 C3c5 H3c53 . . . 109.5804 no
H3c52 C3c5 H3c53 . . . 109.5156 no
N3 C3d1 C3d2 . . . 117.2(5) no
N3 C3d1 H3d11 . . . 109.5342 no
N3 C3d1 H3d12 . . . 109.4251 no
C3d2 C3d1 H3d11 . . . 109.5343 no
C3d2 C3d1 H3d12 . . . 109.3901 no
H3d11 C3d1 H3d12 . . . 100.4005 no
C3d1 C3d2 C3d3 . . . 109.9(6) no
C3d1 C3d2 H3d21 . . . 109.3742 no
C3d1 C3d2 H3d22 . . . 109.5266 no
C3d3 C3d2 H3d21 . . . 109.4563 no
C3d3 C3d2 H3d22 . . . 109.5086 no
H3d21 C3d2 H3d22 . . . 109.0868 no
C3d2 C3d3 C3d4 . . . 114.5(7) no
C3d2 C3d3 H3d31 . . . 109.4819 no
C3d2 C3d3 H3d32 . . . 109.4854 no
C3d4 C3d3 H3d31 . . . 109.4366 no
C3d4 C3d3 H3d32 . . . 109.4945 no
H3d31 C3d3 H3d32 . . . 103.8803 no
C3d3 C3d4 C3d5 . . . 115.3(9) no
C3d3 C3d4 H4d41 . . . 109.4729 no
C3d3 C3d4 H4d42 . . . 109.521 no
C3d5 C3d4 H4d41 . . . 109.4575 no
C3d5 C3d4 H4d42 . . . 109.4831 no
H4d41 C3d4 H4d42 . . . 102.8397 no
C3d4 C3d5 H3d51 . . . 109.4311 no
C3d4 C3d5 H3d52 . . . 109.4475 no
C3d4 C3d5 H3d53 . . . 109.4549 no
H3d51 C3d5 H3d52 . . . 109.5023 no
H3d51 C3d5 H3d53 . . . 109.4759 no
H3d52 C3d5 H3d53 . . . 109.5156 no
#End=================================
data_(VI) #t_Hexyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809520'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'N6 C144, Cu17 I23'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C144 H312 Cu17 I23 N6'
_chemical_formula_weight         6127.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   19.5502(3)
_cell_length_b                   18.6851(3)
_cell_length_c                   28.3015(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.4321(15)
_cell_angle_gamma                90
_cell_volume                     10335.2(3)
_cell_formula_units_Z            2

_cell_measurement_reflns_used    20180
_cell_measurement_theta_min      3.6264
_cell_measurement_theta_max      28.0447
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.96825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4468

_exptl_absorpt_coefficient_mu    5.183
_exptl_crystal_description       Flakes
_exptl_crystal_size_max          0.3302
_exptl_crystal_size_mid          0.2298
_exptl_crystal_size_min          0.0432
_exptl_crystal_size_rad          0.2298
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_T_max  0.836
#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans at diffrent \f'

_diffrn_reflns_number            99289
_diffrn_reflns_theta_min         3.6264
_diffrn_reflns_theta_max         28.0447
_diffrn_reflns_theta_full        31.37
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             23113
_reflns_number_gt                8124
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_gt          0.1992
_refine_ls_R_factor_all          0.2161
_refine_ls_wR_factor_ref         0.2155
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_goodness_of_fit_gt    2.88
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         23113
_refine_ls_number_parameters     681
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0275
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         3.52
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       -648

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.474 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.34839(13) 0.08539(15) 0.14151(12) Uani 0.0788(16) 4 1 d . . .
I2 I 0.38641(12) 0.25600(13) 0.24566(11) Uani 0.0722(14) 4 1 d . . .
I3 I 0.22359(12) 0.10320(13) 0.26383(11) Uani 0.0688(14) 4 1 d . . .
I4 I 0.19623(12) 0.31988(14) 0.31184(11) Uani 0.0741(14) 4 1 d . . .
I5 I 0.10909(16) 0.14488(17) 0.38537(12) Uani 0.0917(17) 4 1 d . . .
I6 I 0.11434(15) 0.07358(18) 0.13465(13) Uani 0.0970(18) 4 1 d . . .
I7 I 0.28881(12) 0.46522(15) 0.20832(13) Uani 0.0883(18) 4 1 d . . .
I8 I 0.02251(12) 0.22009(14) 0.24308(11) Uani 0.0723(14) 4 1 d . . .
I9 I 0.20186(12) 0.27028(13) 0.16208(11) Uani 0.0678(14) 4 1 d . . .
I10 I 0.34552(14) 0.17467(18) 0.38416(12) Uani 0.0933(17) 4 1 d . . .
I11 I 0.39891(15) 0.3154(2) 0.10402(14) Uani 0.102(2) 4 1 d . . .
I12 I 0.3690(6) 0.4242(6) 0.3489(3) Uani 0.144(4) 4 0.5 d . . .
Cu1 Cu 0.34345(14) 0.21996(13) 0.15528(11) Uani 0.0983(13) 4 1 d . . .
Cu2 Cu 0.23195(11) 0.12630(14) 0.16237(10) Uani 0.0861(12) 4 1 d . . .
Cu3 Cu 0.12351(11) 0.16001(13) 0.20553(10) Uani 0.0805(11) 4 1 d . . .
Cu4 Cu 0.12043(12) 0.19881(13) 0.30267(10) Uani 0.0877(12) 4 1 d . . .
Cu5 Cu 0.32312(13) 0.35317(14) 0.16825(12) Uani 0.1058(14) 4 1 d . . .
Cu6 Cu 0.22460(13) 0.1685(2) 0.35309(14) Uani 0.156(2) 4 1 d . . .
Cu7 Cu 0.27086(18) 0.3277(2) 0.24125(16) Uani 0.0537(16) 4 0.5 d . . .
Cu8 Cu 0.3257(3) 0.2930(3) 0.3350(2) Uani 0.094(2) 4 0.5 d . . .
Cu9 Cu 0.2984(2) 0.2159(2) 0.30165(17) Uani 0.0655(18) 4 0.5 d . . .
Cu10 Cu 0.3138(3) 0.3847(3) 0.2686(2) Uani 0.106(3) 4 0.5 d . . .
Cu11 Cu 0.2490(2) 0.2384(3) 0.2434(2) Uani 0.099(3) 4 0.5 d . . .
N1 N 0.7602(8) 0.8465(8) 0.0095(6) Uiso 0.085(5) 4 1 d . . .
C111 C 0.7620(9) 0.9164(10) -0.0235(7) Uiso 0.087(6) 4 1 d . . .
C112 C 0.7539(10) 0.9846(10) 0.0068(7) Uiso 0.094(7) 4 1 d . . .
C113 C 0.7559(12) 1.0504(11) -0.0264(8) Uiso 0.122(8) 4 1 d . . .
C114 C 0.7492(13) 1.1223(13) 0.0002(10) Uiso 0.141(10) 4 1 d . . .
C121 C 0.7679(9) 0.7776(9) -0.0244(7) Uiso 0.075(6) 4 1 d . . .
C122 C 0.7539(9) 0.7086(9) 0.0038(6) Uiso 0.086(6) 4 1 d . . .
C123 C 0.7780(9) 0.6504(9) -0.0299(7) Uiso 0.082(6) 4 1 d . . .
C124 C 0.7600(14) 0.5782(12) -0.0071(10) Uiso 0.155(11) 4 1 d . . .
C131 C 0.8122(10) 0.8489(12) 0.0484(8) Uiso 0.103(7) 4 1 d . . .
C132 C 0.8870(10) 0.8425(14) 0.0320(9) Uiso 0.128(9) 4 1 d . . .
C133 C 0.9407(13) 0.8603(16) 0.0712(9) Uiso 0.154(11) 4 1 d . . .
C141 C 0.6874(9) 0.8447(10) 0.0346(7) Uiso 0.083(6) 4 1 d . . .
C142 C 0.6264(9) 0.8471(12) -0.0014(7) Uiso 0.103(7) 4 1 d . . .
C143 C 0.5584(12) 0.8365(16) 0.0243(10) Uiso 0.158(11) 4 1 d . . .
C144 C 0.5018(16) 0.8450(19) -0.0147(11) Uiso 0.190(13) 4 1 d . . .
N2 N 0.5288(8) 0.5008(9) 0.2063(6) Uiso 0.095(5) 4 1 d . . .
C211 C 0.6037(10) 0.5012(10) 0.1955(7) Uiso 0.085(6) 4 1 d . . .
C212 C 0.6254(10) 0.4308(10) 0.1706(8) Uiso 0.107(8) 4 1 d . . .
C213 C 0.6995(10) 0.4380(12) 0.1522(9) Uiso 0.125(9) 4 1 d . . .
C214 C 0.7271(7) 0.3633(12) 0.1395(10) Uiso 0.145(10) 4 1 d . . .
C221 C 0.4835(10) 0.4885(10) 0.1633(7) Uiso 0.089(6) 4 1 d . . .
C222 C 0.4988(11) 0.5430(12) 0.1241(7) Uiso 0.121(8) 4 1 d . . .
C223 C 0.4430(11) 0.5368(12) 0.0850(8) Uiso 0.113(8) 4 1 d . . .
C224 C 0.4612(10) 0.5869(14) 0.0439(6) Uiso 0.152(11) 4 1 d . . .
C231 C 0.5095(11) 0.4393(13) 0.2419(8) Uiso 0.108(8) 4 1 d . . .
C232 C 0.5473(12) 0.4329(13) 0.2902(8) Uiso 0.126(9) 4 1 d . . .
C241 C 0.5199(10) 0.5760(12) 0.2292(8) Uiso 0.102(7) 4 1 d . . .
C242 C 0.4452(12) 0.5938(17) 0.2429(11) Uiso 0.171(12) 4 1 d . . .
C243 C 0.4308(17) 0.6586(17) 0.2762(12) Uiso 0.195(14) 4 1 d . . .
N3 N 0.0384(7) 0.4827(8) 0.2090(6) Uiso 0.076(5) 4 1 d . . .
C311 C 0.0876(10) 0.4734(11) 0.2523(8) Uiso 0.091(7) 4 1 d . . .
C312 C 0.0838(15) 0.5296(15) 0.2926(10) Uiso 0.180(13) 4 1 d . . .
C313 C 0.1438(15) 0.5389(17) 0.3289(11) Uiso 0.173(12) 4 1 d . . .
C321 C -0.0402(9) 0.4842(10) 0.2233(7) Uiso 0.081(6) 4 1 d . . .
C322 C -0.0621(11) 0.4124(11) 0.2456(9) Uiso 0.131(9) 4 1 d . . .
C323 C -0.1383(10) 0.4137(13) 0.2585(9) Uiso 0.124(9) 4 1 d . . .
C331 C 0.0426(7) 0.5561(9) 0.1854(6) Uiso 0.062(5) 4 1 d . . .
C332 C 0.1172(8) 0.5688(11) 0.1696(8) Uiso 0.101(7) 4 1 d . . .
C333 C 0.1208(14) 0.6418(13) 0.1435(10) Uiso 0.161(11) 4 1 d . . .
C341 C 0.0534(9) 0.4190(10) 0.1769(7) Uiso 0.077(6) 4 1 d . . .
C342 C 0.0160(12) 0.4219(14) 0.1281(8) Uiso 0.132(9) 4 1 d . . .
C343 C 0.0195(17) 0.3523(16) 0.0983(12) Uiso 0.195(14) 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.071(2) 0.067(2) 0.099(3) 0.0209(16) -0.008(2) -0.009(2)
I2 I 0.0515(18) 0.060(2) 0.105(3) 0.0059(15) -0.0112(18) -0.0230(19)
I3 I 0.070(2) 0.0466(19) 0.090(3) 0.0081(14) -0.0039(18) 0.0022(18)
I4 I 0.0571(18) 0.049(2) 0.117(3) -0.0026(13) 0.0209(18) -0.0110(19)
I5 I 0.098(3) 0.079(3) 0.098(3) -0.008(2) 0.008(2) -0.001(2)
I6 I 0.093(3) 0.098(3) 0.100(3) -0.026(2) 0.005(2) -0.020(2)
I7 I 0.0479(18) 0.060(2) 0.158(4) -0.0120(15) 0.028(2) -0.007(2)
I8 I 0.0479(17) 0.055(2) 0.114(3) -0.0037(14) 0.0115(17) 0.0007(19)
I9 I 0.0485(17) 0.054(2) 0.101(3) 0.0011(14) 0.0045(17) 0.0103(19)
I10 I 0.071(2) 0.118(3) 0.089(3) 0.037(2) -0.015(2) -0.012(2)
I11 I 0.073(2) 0.102(4) 0.133(4) -0.021(2) 0.024(2) -0.020(3)
I12 I 0.214(8) 0.141(8) 0.074(6) 0.000(7) -0.018(6) 0.040(6)
Cu1 Cu 0.112(2) 0.0595(17) 0.124(3) 0.0000(14) 0.0142(18) -0.0074(16)
Cu2 Cu 0.0619(15) 0.096(2) 0.100(2) 0.0050(13) -0.0004(14) -0.0146(16)
Cu3 Cu 0.0633(15) 0.0733(18) 0.106(2) -0.0048(12) 0.0124(14) -0.0180(15)
Cu4 Cu 0.0806(17) 0.0805(19) 0.102(2) -0.0053(13) 0.0022(15) 0.0249(16)
Cu5 Cu 0.0852(18) 0.075(2) 0.158(3) 0.0080(14) 0.0303(19) -0.0221(19)
Cu6 Cu 0.0616(18) 0.249(5) 0.157(4) 0.025(2) -0.0172(19) -0.085(3)
Cu7 Cu 0.043(2) 0.030(2) 0.088(4) -0.0048(18) 0.004(2) -0.005(2)
Cu8 Cu 0.107(4) 0.061(4) 0.115(5) -0.008(3) -0.012(3) 0.005(3)
Cu9 Cu 0.061(3) 0.056(3) 0.079(4) 0.022(2) -0.016(2) -0.011(3)
Cu10 Cu 0.098(4) 0.105(5) 0.114(5) -0.005(3) -0.015(4) 0.030(4)
Cu11 Cu 0.070(3) 0.084(4) 0.142(6) 0.011(3) -0.014(3) -0.008(4)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . . 2.547(4) no
I1 Cu2 . . 2.486(4) no
I2 Cu1 . . 2.756(4) no
I2 Cu7 . . 2.627(4) no
I2 Cu8 . . 2.903(7) no
I2 Cu9 . . 2.484(5) no
I2 Cu10 . . 2.875(6) no
I2 Cu11 . . 2.705(5) no
I3 Cu2 . . 2.912(4) no
I3 Cu3 . . 2.742(4) no
I3 Cu4 . . 2.929(4) no
I3 Cu6 . . 2.805(5) no
I3 Cu9 . . 2.765(5) no
I3 Cu11 . . 2.642(6) no
I4 Cu4 . . 2.713(4) no
I4 Cu7 . . 2.507(5) no
I4 Cu8 . . 2.647(6) no
I4 Cu9 . . 2.806(5) no
I4 Cu10 . . 2.897(6) no
I4 Cu11 . . 2.689(7) no
I5 Cu4 . . 2.563(4) no
I5 Cu6 . . 2.496(4) no
I6 Cu2 . . 2.605(4) no
I6 Cu3 . . 2.578(4) no
I7 Cu5 . . 2.481(4) no
I7 Cu7 . . 2.759(5) no
I7 Cu10 . . 2.317(7) no
I8 Cu3 . . 2.528(3) no
I8 Cu4 . . 2.550(4) no
I9 Cu1 . . 2.934(4) no
I9 Cu2 . . 2.754(4) no
I9 Cu3 . . 2.863(4) no
I9 Cu5 . . 2.833(4) no
I9 Cu7 . . 2.800(5) no
I9 Cu11 . . 2.530(7) no
I10 Cu6 . . 2.504(4) no
I10 Cu8 . . 2.636(6) no
I10 Cu9 . . 2.605(6) no
I11 Cu1 . . 2.557(5) no
I11 Cu5 . . 2.477(5) no
I12 Cu8 . . 2.620(12) no
I12 Cu10 . . 2.600(11) no
Cu1 Cu2 . . 2.806(4) no
Cu1 Cu5 . . 2.549(4) no
Cu2 Cu3 . . 2.552(3) no
Cu3 Cu4 . . 2.845(4) no
Cu4 Cu6 . . 2.522(4) no
Cu5 Cu7 . . 2.376(6) no
Cu5 Cu10 . . 2.911(7) no
Cu6 Cu9 . . 2.257(6) no
Cu7 Cu8 . . 2.910(7) no
Cu7 Cu9 . . 2.744(6) no
Cu7 Cu10 . . 1.551(7) no
Cu7 Cu11 . . 1.723(7) no
Cu8 Cu9 . . 1.796(7) no
Cu8 Cu10 . . 2.550(8) no
Cu9 Cu11 . . 1.935(8) no
N1 C111 . . 1.61(3) no
N1 C121 . . 1.61(2) no
N1 C131 . . 1.48(3) no
N1 C141 . . 1.61(2) no
C111 C112 . . 1.54(3) no
C112 C113 . . 1.55(3) no
C113 C114 . . 1.55(3) no
C121 C122 . . 1.54(2) no
C122 C123 . . 1.53(3) no
C123 C124 . . 1.54(3) no
C131 C132 . . 1.55(3) no
C132 C133 . . 1.54(3) no
C141 C142 . . 1.55(3) no
C142 C143 . . 1.54(3) no
C143 C144 . . 1.55(4) no
N2 C211 . . 1.50(2) no
N2 C221 . . 1.50(3) no
N2 C231 . . 1.58(3) no
N2 C241 . . 1.56(3) no
C211 C212 . . 1.56(3) no
C212 C213 . . 1.56(3) no
C213 C214 . . 1.54(3) no
C221 C222 . . 1.54(3) no
C222 C223 . . 1.54(3) no
C223 C224 . . 1.54(3) no
C231 C232 . . 1.54(3) no
C241 C242 . . 1.56(3) no
C242 C243 . . 1.56(5) no
N3 C311 . . 1.55(3) no
N3 C321 . . 1.60(2) no
N3 C331 . . 1.53(2) no
N3 C341 . . 1.53(2) no
C311 C312 . . 1.55(4) no
C312 C313 . . 1.55(4) no
C321 C322 . . 1.55(3) no
C322 C323 . . 1.54(3) no
C331 C332 . . 1.55(2) no
C332 C333 . . 1.55(3) no
C341 C342 . . 1.55(3) no
C342 C343 . . 1.55(4) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 I1 Cu2 . . . 67.77(11) no
Cu1 I2 Cu7 . . . 80.72(14) no
Cu1 I2 Cu8 . . . 138.14(15) no
Cu1 I2 Cu9 . . . 108.58(15) no
Cu1 I2 Cu10 . . . 105.85(16) no
Cu1 I2 Cu11 . . . 70.68(16) no
Cu7 I2 Cu8 . . . 63.26(16) no
Cu7 I2 Cu9 . . . 64.87(15) no
Cu8 I2 Cu10 . . . 52.36(17) no
Cu8 I2 Cu11 . . . 67.79(18) no
Cu9 I2 Cu10 . . . 75.78(17) no
Cu10 I2 Cu11 . . . 67.13(17) no
Cu2 I3 Cu3 . . . 53.56(9) no
Cu2 I3 Cu4 . . . 109.62(11) no
Cu2 I3 Cu6 . . . 145.50(14) no
Cu2 I3 Cu9 . . . 103.09(14) no
Cu2 I3 Cu11 . . . 68.11(16) no
Cu3 I3 Cu4 . . . 60.12(9) no
Cu3 I3 Cu6 . . . 111.25(12) no
Cu3 I3 Cu9 . . . 107.50(13) no
Cu3 I3 Cu11 . . . 68.50(14) no
Cu4 I3 Cu6 . . . 52.13(10) no
Cu4 I3 Cu9 . . . 75.67(12) no
Cu4 I3 Cu11 . . . 68.52(14) no
Cu6 I3 Cu9 . . . 47.79(13) no
Cu6 I3 Cu11 . . . 77.51(18) no
Cu4 I4 Cu7 . . . 107.43(15) no
Cu4 I4 Cu8 . . . 112.48(15) no
Cu4 I4 Cu9 . . . 78.56(12) no
Cu4 I4 Cu10 . . . 138.22(17) no
Cu4 I4 Cu11 . . . 71.20(14) no
Cu7 I4 Cu8 . . . 68.68(17) no
Cu7 I4 Cu9 . . . 61.88(14) no
Cu8 I4 Cu10 . . . 54.54(17) no
Cu8 I4 Cu11 . . . 71.88(18) no
Cu9 I4 Cu10 . . . 70.84(16) no
Cu10 I4 Cu11 . . . 67.02(18) no
Cu4 I5 Cu6 . . . 59.78(13) no
Cu2 I6 Cu3 . . . 59.00(10) no
Cu5 I7 Cu7 . . . 53.60(13) no
Cu5 I7 Cu10 . . . 74.60(19) no
Cu3 I8 Cu4 . . . 68.13(10) no
Cu1 I9 Cu2 . . . 59.02(8) no
Cu1 I9 Cu3 . . . 108.25(11) no
Cu1 I9 Cu5 . . . 52.41(8) no
Cu1 I9 Cu7 . . . 74.86(11) no
Cu1 I9 Cu11 . . . 70.20(15) no
Cu2 I9 Cu3 . . . 54.00(8) no
Cu2 I9 Cu5 . . . 110.82(10) no
Cu2 I9 Cu7 . . . 105.86(13) no
Cu2 I9 Cu11 . . . 72.21(15) no
Cu3 I9 Cu5 . . . 145.35(14) no
Cu3 I9 Cu7 . . . 100.61(14) no
Cu3 I9 Cu11 . . . 68.07(14) no
Cu5 I9 Cu7 . . . 49.89(12) no
Cu5 I9 Cu11 . . . 77.71(15) no
Cu6 I10 Cu8 . . . 74.24(17) no
Cu6 I10 Cu9 . . . 52.37(14) no
Cu1 I11 Cu5 . . . 60.82(12) no
Cu8 I12 Cu10 . . . 58.5(3) no
I1 Cu1 I2 . . . 111.81(14) no
I1 Cu1 I9 . . . 111.46(12) no
I1 Cu1 I11 . . . 125.68(16) no
I1 Cu1 Cu2 . . . 55.10(9) no
I1 Cu1 Cu5 . . . 173.20(15) no
I2 Cu1 I9 . . . 97.29(12) no
I2 Cu1 I11 . . . 103.44(14) no
I2 Cu1 Cu2 . . . 107.77(13) no
I2 Cu1 Cu5 . . . 70.89(12) no
I9 Cu1 I11 . . . 103.17(12) no
I9 Cu1 Cu2 . . . 57.28(9) no
I9 Cu1 Cu5 . . . 61.76(9) no
I11 Cu1 Cu2 . . . 144.74(15) no
I11 Cu1 Cu5 . . . 58.03(12) no
Cu2 Cu1 Cu5 . . . 118.33(13) no
I1 Cu2 I3 . . . 105.24(12) no
I1 Cu2 I6 . . . 128.23(15) no
I1 Cu2 I9 . . . 119.76(12) no
I1 Cu2 Cu1 . . . 57.14(10) no
I1 Cu2 Cu3 . . . 165.02(16) no
I3 Cu2 I6 . . . 99.79(12) no
I3 Cu2 I9 . . . 97.50(12) no
I3 Cu2 Cu1 . . . 103.05(11) no
I3 Cu2 Cu3 . . . 59.79(10) no
I6 Cu2 I9 . . . 100.47(12) no
I6 Cu2 Cu1 . . . 153.61(15) no
I6 Cu2 Cu3 . . . 59.98(11) no
I9 Cu2 Cu1 . . . 63.70(9) no
I9 Cu2 Cu3 . . . 65.19(10) no
Cu1 Cu2 Cu3 . . . 122.44(13) no
I3 Cu3 I6 . . . 105.10(12) no
I3 Cu3 I8 . . . 118.17(14) no
I3 Cu3 I9 . . . 98.96(10) no
I3 Cu3 Cu2 . . . 66.65(10) no
I3 Cu3 Cu4 . . . 63.20(10) no
I6 Cu3 I8 . . . 124.42(13) no
I6 Cu3 I9 . . . 98.29(13) no
I6 Cu3 Cu2 . . . 61.02(11) no
I6 Cu3 Cu4 . . . 155.33(14) no
I8 Cu3 I9 . . . 107.02(11) no
I8 Cu3 Cu2 . . . 167.83(14) no
I8 Cu3 Cu4 . . . 56.30(10) no
I9 Cu3 Cu2 . . . 60.81(9) no
I9 Cu3 Cu4 . . . 104.84(11) no
Cu2 Cu3 Cu4 . . . 124.28(12) no
I3 Cu4 I4 . . . 99.49(10) no
I3 Cu4 I5 . . . 100.31(12) no
I3 Cu4 I8 . . . 111.07(13) no
I3 Cu4 Cu3 . . . 56.67(9) no
I3 Cu4 Cu6 . . . 61.41(12) no
I4 Cu4 I5 . . . 107.45(14) no
I4 Cu4 I8 . . . 109.41(12) no
I4 Cu4 Cu3 . . . 106.27(12) no
I4 Cu4 Cu6 . . . 72.64(13) no
I5 Cu4 I8 . . . 125.77(13) no
I5 Cu4 Cu3 . . . 141.87(13) no
I5 Cu4 Cu6 . . . 58.80(12) no
I8 Cu4 Cu3 . . . 55.56(10) no
I8 Cu4 Cu6 . . . 172.45(16) no
Cu3 Cu4 Cu6 . . . 116.95(13) no
I7 Cu5 I9 . . . 104.72(12) no
I7 Cu5 I11 . . . 138.55(16) no
I7 Cu5 Cu1 . . . 159.19(18) no
I7 Cu5 Cu7 . . . 69.18(15) no
I7 Cu5 Cu10 . . . 50.13(16) no
I9 Cu5 I11 . . . 108.29(14) no
I9 Cu5 Cu1 . . . 65.83(10) no
I9 Cu5 Cu7 . . . 64.33(13) no
I9 Cu5 Cu10 . . . 95.64(15) no
I11 Cu5 Cu1 . . . 61.15(13) no
I11 Cu5 Cu7 . . . 149.24(17) no
I11 Cu5 Cu10 . . . 145.80(17) no
Cu1 Cu5 Cu7 . . . 90.09(15) no
Cu1 Cu5 Cu10 . . . 110.62(17) no
Cu7 Cu5 Cu10 . . . 32.15(15) no
I3 Cu6 I5 . . . 105.46(15) no
I3 Cu6 I10 . . . 108.76(15) no
I3 Cu6 Cu4 . . . 66.46(12) no
I3 Cu6 Cu9 . . . 65.17(16) no
I5 Cu6 I10 . . . 137.3(2) no
I5 Cu6 Cu4 . . . 61.42(12) no
I5 Cu6 Cu9 . . . 154.7(2) no
I10 Cu6 Cu4 . . . 158.5(2) no
I10 Cu6 Cu9 . . . 66.12(15) no
Cu4 Cu6 Cu9 . . . 93.84(19) no
I2 Cu7 I4 . . . 116.70(19) no
I2 Cu7 I7 . . . 112.00(15) no
I2 Cu7 I9 . . . 103.84(16) no
I2 Cu7 Cu5 . . . 75.85(14) no
I2 Cu7 Cu8 . . . 63.01(15) no
I2 Cu7 Cu9 . . . 55.04(13) no
I2 Cu7 Cu10 . . . 82.7(3) no
I2 Cu7 Cu11 . . . 73.6(2) no
I4 Cu7 I7 . . . 113.88(17) no
I4 Cu7 I9 . . . 109.70(15) no
I4 Cu7 Cu5 . . . 167.42(19) no
I4 Cu7 Cu8 . . . 57.93(16) no
I4 Cu7 Cu9 . . . 64.42(15) no
I4 Cu7 Cu10 . . . 87.8(3) no
I4 Cu7 Cu11 . . . 76.4(3) no
I7 Cu7 I9 . . . 98.59(16) no
I7 Cu7 Cu5 . . . 57.21(13) no
I7 Cu7 Cu8 . . . 117.92(18) no
I7 Cu7 Cu9 . . . 153.48(19) no
I7 Cu7 Cu10 . . . 57.1(3) no
I7 Cu7 Cu11 . . . 161.3(3) no
I9 Cu7 Cu5 . . . 65.79(14) no
I9 Cu7 Cu8 . . . 143.47(18) no
I9 Cu7 Cu9 . . . 106.87(16) no
I9 Cu7 Cu10 . . . 155.0(3) no
I9 Cu7 Cu11 . . . 62.8(2) no
Cu5 Cu7 Cu8 . . . 132.91(19) no
Cu5 Cu7 Cu9 . . . 127.76(19) no
Cu5 Cu7 Cu10 . . . 93.3(3) no
Cu5 Cu7 Cu11 . . . 109.7(3) no
Cu8 Cu7 Cu9 . . . 36.89(15) no
Cu8 Cu7 Cu10 . . . 61.0(3) no
Cu8 Cu7 Cu11 . . . 80.7(3) no
Cu9 Cu7 Cu10 . . . 96.7(3) no
Cu9 Cu7 Cu11 . . . 44.4(2) no
Cu10 Cu7 Cu11 . . . 141.1(4) no
I2 Cu8 I4 . . . 103.8(2) no
I2 Cu8 I10 . . . 101.64(19) no
I2 Cu8 I12 . . . 102.5(3) no
I2 Cu8 Cu7 . . . 53.72(14) no
I2 Cu8 Cu9 . . . 58.3(2) no
I2 Cu8 Cu10 . . . 63.3(2) no
I4 Cu8 I10 . . . 114.6(2) no
I4 Cu8 I12 . . . 99.4(3) no
I4 Cu8 Cu7 . . . 53.39(14) no
I4 Cu8 Cu9 . . . 75.6(2) no
I4 Cu8 Cu10 . . . 67.72(19) no
I10 Cu8 I12 . . . 131.5(3) no
I10 Cu8 Cu7 . . . 135.6(2) no
I10 Cu8 Cu9 . . . 69.0(2) no
I10 Cu8 Cu10 . . . 164.2(3) no
I12 Cu8 Cu7 . . . 92.3(3) no
I12 Cu8 Cu9 . . . 157.0(4) no
I12 Cu8 Cu10 . . . 60.4(3) no
Cu7 Cu8 Cu9 . . . 66.5(2) no
Cu7 Cu8 Cu10 . . . 32.17(17) no
Cu9 Cu8 Cu10 . . . 97.5(3) no
I2 Cu9 I3 . . . 110.54(19) no
I2 Cu9 I4 . . . 111.29(18) no
I2 Cu9 I10 . . . 115.21(18) no
I2 Cu9 Cu6 . . . 173.9(2) no
I2 Cu9 Cu7 . . . 60.09(14) no
I2 Cu9 Cu8 . . . 83.8(2) no
I2 Cu9 Cu11 . . . 74.3(2) no
I3 Cu9 I4 . . . 101.31(15) no
I3 Cu9 I10 . . . 107.05(18) no
I3 Cu9 Cu6 . . . 67.04(16) no
I3 Cu9 Cu7 . . . 104.18(18) no
I3 Cu9 Cu8 . . . 164.1(3) no
I3 Cu9 Cu11 . . . 65.7(2) no
I4 Cu9 I10 . . . 110.45(19) no
I4 Cu9 Cu6 . . . 74.77(16) no
I4 Cu9 Cu7 . . . 53.70(13) no
I4 Cu9 Cu8 . . . 66.0(2) no
I4 Cu9 Cu11 . . . 66.2(2) no
I10 Cu9 Cu6 . . . 61.51(16) no
I10 Cu9 Cu7 . . . 147.5(2) no
I10 Cu9 Cu8 . . . 70.9(2) no
I10 Cu9 Cu11 . . . 170.1(3) no
Cu6 Cu9 Cu7 . . . 125.6(2) no
Cu6 Cu9 Cu8 . . . 99.4(3) no
Cu6 Cu9 Cu11 . . . 108.7(3) no
Cu7 Cu9 Cu8 . . . 76.6(2) no
Cu7 Cu9 Cu11 . . . 38.6(2) no
Cu8 Cu9 Cu11 . . . 114.1(3) no
I2 Cu10 I4 . . . 98.44(19) no
I2 Cu10 I7 . . . 118.2(3) no
I2 Cu10 I12 . . . 103.8(3) no
I2 Cu10 Cu5 . . . 64.34(15) no
I2 Cu10 Cu7 . . . 65.0(2) no
I2 Cu10 Cu8 . . . 64.38(19) no
I4 Cu10 I7 . . . 115.3(2) no
I4 Cu10 I12 . . . 93.8(3) no
I4 Cu10 Cu5 . . . 113.4(2) no
I4 Cu10 Cu7 . . . 59.9(3) no
I4 Cu10 Cu8 . . . 57.73(18) no
I7 Cu10 I12 . . . 122.3(3) no
I7 Cu10 Cu5 . . . 55.28(17) no
I7 Cu10 Cu7 . . . 88.7(3) no
I7 Cu10 Cu8 . . . 173.0(3) no
I12 Cu10 Cu5 . . . 151.2(3) no
I12 Cu10 Cu7 . . . 147.0(5) no
I12 Cu10 Cu8 . . . 61.2(3) no
Cu5 Cu10 Cu7 . . . 54.6(3) no
Cu5 Cu10 Cu8 . . . 125.2(3) no
Cu7 Cu10 Cu8 . . . 86.8(3) no
I2 Cu11 I3 . . . 107.65(19) no
I2 Cu11 I4 . . . 108.3(2) no
I2 Cu11 I9 . . . 109.4(2) no
I2 Cu11 Cu7 . . . 68.7(2) no
I2 Cu11 Cu9 . . . 62.14(19) no
I3 Cu11 I4 . . . 107.8(2) no
I3 Cu11 I9 . . . 111.0(2) no
I3 Cu11 Cu7 . . . 169.0(4) no
I3 Cu11 Cu9 . . . 72.5(2) no
I4 Cu11 I9 . . . 112.6(2) no
I4 Cu11 Cu7 . . . 65.0(2) no
I4 Cu11 Cu9 . . . 72.7(2) no
I9 Cu11 Cu7 . . . 79.9(3) no
I9 Cu11 Cu9 . . . 171.5(3) no
Cu7 Cu11 Cu9 . . . 97.0(3) no
C111 N1 C121 . . . 107.5(14) no
C111 N1 C131 . . . 112.4(14) no
C111 N1 C141 . . . 107.9(13) no
C121 N1 C131 . . . 113.2(14) no
C121 N1 C141 . . . 110.1(13) no
C131 N1 C141 . . . 105.7(15) no
N1 C111 C112 . . . 110.2(15) no
C111 C112 C113 . . . 108.4(16) no
C112 C113 C114 . . . 113.1(19) no
N1 C121 C122 . . . 109.8(14) no
C121 C122 C123 . . . 102.2(14) no
C122 C123 C124 . . . 106.6(17) no
N1 C131 C132 . . . 114.3(19) no
C131 C132 C133 . . . 113(2) no
N1 C141 C142 . . . 112.6(15) no
C141 C142 C143 . . . 110.2(17) no
C211 N2 C221 . . . 113.1(16) no
C211 N2 C231 . . . 112.4(15) no
C211 N2 C241 . . . 101.6(14) no
C221 N2 C231 . . . 105.1(15) no
C221 N2 C241 . . . 113.9(15) no
C231 N2 C241 . . . 111.0(16) no
N2 C211 C212 . . . 111.5(15) no
C211 C212 C213 . . . 110.2(16) no
C212 C213 C214 . . . 109.5(16) no
N2 C221 C222 . . . 111.1(16) no
C211 C222 C223 . . . 160.2(15) no
N2 C231 C232 . . . 120.4(18) no
N2 C241 C242 . . . 114.3(18) no
C241 C242 C243 . . . 120(2) no
C311 N3 C321 . . . 112.6(14) no
C311 N3 C331 . . . 114.0(13) no
C311 N3 C341 . . . 105.0(13) no
C321 N3 C331 . . . 99.0(12) no
C321 N3 C341 . . . 111.2(13) no
C331 N3 C341 . . . 115.2(14) no
N3 C311 C312 . . . 117.8(17) no
C311 C312 C313 . . . 121(2) no
N3 C321 C322 . . . 111.4(14) no
C321 C322 C323 . . . 111.1(17) no
N3 C331 C332 . . . 108.9(13) no
C331 C332 C333 . . . 109.0(16) no
N3 C341 C342 . . . 114.2(16) no
C341 C342 C343 . . . 115(2) no

#End=============================
data_(VII) #t_Heptyl_AI complex
_database_code_depnum_ccdc_archive 'CCDC 809521'
#TrackingRef '- tetra_alkyl_7april.cif'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H60 N, C28 H60 N, Cu4 I6'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C56.744 H92.435 Cu4 I6 N2'
_chemical_formula_weight         1818.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a                   11.7445(6)
_cell_length_b                   20.9082(10)
_cell_length_c                   29.5195(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.908(5)
_cell_angle_gamma                90
_cell_volume                     7179.8(7)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    8916
_cell_measurement_theta_min      3.9898
_cell_measurement_theta_max      34.5379
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3496

_exptl_absorpt_coefficient_mu    3.781
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.2396
_exptl_crystal_size_mid          0.0627
_exptl_crystal_size_min          0.0470
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            Yellow
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.903

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD detector'
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measurement_method       '\w scans'

_diffrn_reflns_number            258133
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         34.68
_diffrn_reflns_theta_full        33.89
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.4271
_diffrn_reflns_av_sigmaI/netI    0.6135
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             29009
_reflns_number_gt                4452
_reflns_threshold_expression     I>3\s(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_gt          0.1071
_refine_ls_R_factor_all          0.3622
_refine_ls_wR_factor_ref         0.2141
_refine_ls_goodness_of_fit_ref   0.81
_refine_ls_goodness_of_fit_gt    1.02
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         29009
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_number_constraints    356
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0208
_refine_ls_shift/su_mean         0.0008
_refine_diff_density_max         17.59
_refine_diff_density_min         -12.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.474 1.812 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection       
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_cell_refinement       
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_reduction        
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_computing_structure_refinement  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material  
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.97069(8) 0.91170(5) 0.25119(4) Uani 0.0187(3) 4 1 d . . .
I2 I 0.94110(9) 0.80805(5) 0.37339(4) Uani 0.0158(4) 4 1 d . . .
I3 I 1.26982(8) 1.02817(5) 0.32495(4) Uani 0.0157(4) 4 1 d . . .
I4 I 1.27611(9) 0.81635(5) 0.32032(4) Uani 0.0171(4) 4 1 d . . .
I5 I 0.93796(9) 1.02812(5) 0.37393(4) Uani 0.0193(4) 4 1 d . . .
I6 I 1.23221(8) 0.91654(6) 0.45067(4) Uani 0.0202(3) 4 1 d . . .
Cu1 Cu 0.96122(13) 0.91926(11) 0.33703(7) Uani 0.0183(6) 4 1 d . . .
Cu2 Cu 1.16632(15) 0.92235(10) 0.30147(7) Uani 0.0200(6) 4 1 d . . .
Cu3 Cu 1.14747(17) 0.85219(10) 0.38006(8) Uani 0.0186(7) 4 1 d . . .
Cu4 Cu 1.14516(16) 0.98450(9) 0.38287(8) Uani 0.0173(7) 4 1 d . . .
N1 N 0.3830(8) 0.4210(6) 0.0887(4) Uiso 0.006(2) 4 1 d . . .
C111 C 0.3455(10) 0.4252(7) 0.1360(4) Uiso 0.008(3) 4 1 d . . .
C112 C 0.4424(12) 0.4224(8) 0.1773(5) Uiso 0.020(3) 4 1 d . . .
C113 C 0.3835(11) 0.4279(7) 0.2221(5) Uiso 0.014(3) 4 1 d . . .
C114 C 0.4715(11) 0.4114(7) 0.2643(5) Uiso 0.015(3) 4 1 d . . .
C115 C 0.4176(12) 0.4044(7) 0.3072(5) Uiso 0.019(4) 4 1 d . . .
C116 C 0.3656(12) 0.4632(7) 0.3250(5) Uiso 0.014(3) 4 1 d . . .
C117 C 0.4527(14) 0.5144(8) 0.3418(6) Uiso 0.029(4) 4 1 d . . .
C121 C 0.4570(13) 0.3625(7) 0.0845(6) Uiso 0.018(4) 4 1 d . . .
C122 C 0.4000(12) 0.2984(7) 0.0959(5) Uiso 0.015(3) 4 1 d . . .
C123 C 0.4691(13) 0.2444(8) 0.0771(6) Uiso 0.022(4) 4 1 d . . .
C124 C 0.4431(14) 0.1771(8) 0.0968(6) Uiso 0.028(4) 4 1 d . . .
C125 C 0.3188(13) 0.1616(8) 0.0945(6) Uiso 0.029(4) 4 1 d . . .
C126 C 0.2548(12) 0.1562(8) 0.0460(6) Uiso 0.021(4) 4 1 d . . .
C127 C 0.1316(14) 0.1367(9) 0.0459(6) Uiso 0.035(5) 4 1 d . . .
C131 C 0.4550(12) 0.4789(7) 0.0793(5) Uiso 0.015(3) 4 1 d . . .
C132 C 0.4172(12) 0.5455(7) 0.0918(5) Uiso 0.014(3) 4 1 d . . .
C133 C 0.4877(12) 0.5955(7) 0.0708(5) Uiso 0.018(4) 4 1 d . . .
C134 C 0.4793(12) 0.6618(7) 0.0918(5) Uiso 0.013(3) 4 1 d . . .
C135 C 0.5216(12) 0.7145(7) 0.0634(6) Uiso 0.019(4) 4 1 d . . .
C136 C 0.5153(13) 0.7787(8) 0.0852(6) Uiso 0.026(4) 4 1 d . . .
C137 C 0.5503(14) 0.8340(9) 0.0557(7) Uiso 0.035(5) 4 1 d . . .
C141 C 0.2719(10) 0.4199(7) 0.0563(4) Uiso 0.013(3) 4 1 d . . .
C142 C 0.2827(11) 0.4069(7) 0.0067(5) Uiso 0.018(3) 4 1 d . . .
C143 C 0.1614(12) 0.3979(7) -0.0201(5) Uiso 0.019(4) 4 1 d . . .
C144 C 0.1030(11) 0.3353(7) -0.0090(5) Uiso 0.016(3) 4 1 d . . .
C145 C -0.0178(11) 0.3284(7) -0.0327(5) Uiso 0.016(3) 4 1 d . . .
C146 C -0.0767(11) 0.2698(7) -0.0164(5) Uiso 0.016(3) 4 1 d . . .
C147 C -0.2030(14) 0.2620(9) -0.0381(6) Uiso 0.035(5) 4 1 d . . .
N2 N 0.9502(10) 0.1314(6) 0.2130(4) Uiso 0.012(3) 4 1 d . . .
C211 C 0.8580(11) 0.1015(7) 0.2389(5) Uiso 0.010(3) 4 1 d . . .
C212 C 0.7663(12) 0.1459(8) 0.2517(5) Uiso 0.017(3) 4 1 d . . .
C213 C 0.6735(12) 0.1057(8) 0.2707(6) Uiso 0.019(4) 4 1 d . . .
C214 C 0.5756(11) 0.1449(7) 0.2858(5) Uiso 0.013(3) 4 1 d . . .
C215 C 0.5039(11) 0.1803(6) 0.2475(5) Uiso 0.011(3) 4 1 d . . .
C216 C 0.4008(12) 0.2160(7) 0.2644(6) Uiso 0.022(4) 4 1 d . . .
C217 C 0.3298(13) 0.2513(8) 0.2268(5) Uiso 0.022(4) 4 1 d . . .
C221 C 0.9975(12) 0.1900(8) 0.2374(5) Uiso 0.017(3) 4 1 d . . .
C222 C 1.0638(12) 0.1766(8) 0.2862(5) Uiso 0.018(4) 4 1 d . . .
C223 C 1.0794(13) 0.2384(8) 0.3148(6) Uiso 0.023(4) 4 1 d . . .
C224 C 1.1451(13) 0.2312(8) 0.3609(6) Uiso 0.023(4) 4 1 d . . .
C225 C 1.1296(13) 0.2855(8) 0.3941(6) Uiso 0.025(4) 4 1 d . . .
C226 C 1.1595(14) 0.3519(8) 0.3773(6) Uiso 0.031(4) 4 1 d . . .
C227 C 1.1393(16) 0.4026(9) 0.4116(6) Uiso 0.041(5) 4 1 d . . .
C231 C 1.0392(11) 0.0784(8) 0.2119(5) Uiso 0.017(3) 4 1 d . . .
C232 C 1.1373(10) 0.0966(6) 0.1829(5) Uiso 0.008(3) 4 1 d . . .
C233 C 1.2192(14) 0.0396(8) 0.1846(6) Uiso 0.025(4) 4 1 d . . .
C234 C 1.1592(14) -0.0177(8) 0.1566(6) Uiso 0.025(4) 4 1 d . . .
C235 C 1.2388(13) -0.0791(10) 0.1697(6) Uiso 0.033(4) 4 1 d . . .
C236 C 1.1841(17) -0.1404(10) 0.1474(7) Uiso 0.042(5) 4 1 d . . .
C237 C 1.2566(17) -0.1988(10) 0.1697(7) Uiso 0.043(5) 4 1 d . . .
C241 C 0.8985(12) 0.1561(7) 0.1673(5) Uiso 0.016(3) 4 1 d . . .
C242 C 0.8520(14) 0.1028(8) 0.1324(6) Uiso 0.030(5) 4 1 d . . .
C243 C 0.776(2) 0.1370(14) 0.0931(10) Uiso 0.033(7) 4 0.7 d . . .
C243b C 0.818(4) 0.139(2) 0.0797(18) Uiso 0.008(10) 4 0.3 d . . .
C244 C 0.744(2) 0.0858(15) 0.0516(9) Uiso 0.076(7) 4 1 d . . .
C245 C 0.835(3) 0.0747(17) 0.0274(11) Uiso 0.058(9) 4 0.7 d . . .
C245b C 0.715(5) 0.092(3) 0.008(2) Uiso 0.036(16) 4 0.3 d . . .
C246 C 0.799(3) 0.0174(19) -0.0132(14) Uiso 0.037(10) 4 0.5 d . . .
C246b C 0.682(5) 0.037(3) -0.024(2) Uiso 0.078(18) 4 0.5 d . . .
C247 C 0.697(3) 0.0442(16) -0.0483(13) Uiso 0.019(8) 4 0.5 d . . .
C247b C 0.579(4) -0.003(2) -0.0188(16) Uiso 0.059(13) 4 0.5 d . . .
H2111 H 0.887(6) 0.075(5) 0.268(3) Uiso -0.03(2) 4 1 d . . .
H1111 H 0.287451 0.391122 0.13926 Uiso 0.0092 4 1 d . . .
H1112 H 0.298828 0.464868 0.138058 Uiso 0.0092 4 1 d . . .
H1121 H 0.496051 0.459192 0.175787 Uiso 0.0243 4 1 d . . .
H1122 H 0.483374 0.380461 0.177262 Uiso 0.0243 4 1 d . . .
H1131 H 0.355001 0.472614 0.225093 Uiso 0.0166 4 1 d . . .
H1132 H 0.317131 0.397619 0.220168 Uiso 0.0166 4 1 d . . .
H1141 H 0.512223 0.370845 0.258387 Uiso 0.0182 4 1 d . . .
H1142 H 0.532157 0.445184 0.268743 Uiso 0.0182 4 1 d . . .
H1151 H 0.358873 0.369521 0.303087 Uiso 0.0229 4 1 d . . .
H1152 H 0.474641 0.385526 0.331776 Uiso 0.0229 4 1 d . . .
H1161 H 0.321204 0.451055 0.350282 Uiso 0.0173 4 1 d . . .
H1162 H 0.306927 0.481433 0.300667 Uiso 0.0173 4 1 d . . .
H1171 H 0.479268 0.508028 0.375145 Uiso 0.0344 4 1 d . . .
H1172 H 0.520005 0.511292 0.324487 Uiso 0.0344 4 1 d . . .
H1173 H 0.416431 0.557503 0.33679 Uiso 0.0344 4 1 d . . .
H1211 H 0.532037 0.367668 0.104751 Uiso 0.0215 4 1 d . . .
H1212 H 0.478489 0.360382 0.052924 Uiso 0.0215 4 1 d . . .
H1221 H 0.404541 0.293865 0.129795 Uiso 0.0174 4 1 d . . .
H1222 H 0.318862 0.297267 0.080319 Uiso 0.0174 4 1 d . . .
H1231 H 0.553166 0.253802 0.084307 Uiso 0.0263 4 1 d . . .
H1232 H 0.451741 0.243478 0.042953 Uiso 0.0263 4 1 d . . .
H1241 H 0.482011 0.143186 0.08068 Uiso 0.0341 4 1 d . . .
H1242 H 0.480981 0.173823 0.129236 Uiso 0.0341 4 1 d . . .
H1251 H 0.280598 0.194428 0.111926 Uiso 0.0348 4 1 d . . .
H1252 H 0.309858 0.120825 0.111446 Uiso 0.0348 4 1 d . . .
H1261 H 0.257772 0.198243 0.030064 Uiso 0.0255 4 1 d . . .
H1262 H 0.294334 0.124275 0.028393 Uiso 0.0255 4 1 d . . .
H1271 H 0.087525 0.144832 0.014979 Uiso 0.0423 4 1 d . . .
H1272 H 0.127973 0.090162 0.053343 Uiso 0.0423 4 1 d . . .
H1273 H 0.097237 0.16218 0.069312 Uiso 0.0423 4 1 d . . .
H1311 H 0.468554 0.478379 0.046567 Uiso 0.0174 4 1 d . . .
H1312 H 0.536714 0.471764 0.093047 Uiso 0.0174 4 1 d . . .
H1321 H 0.428588 0.550404 0.125775 Uiso 0.0168 4 1 d . . .
H1322 H 0.333948 0.551478 0.079878 Uiso 0.0168 4 1 d . . .
H1331 H 0.462279 0.597766 0.037116 Uiso 0.0219 4 1 d . . .
H1332 H 0.569995 0.581756 0.074392 Uiso 0.0219 4 1 d . . .
H1341 H 0.397781 0.670464 0.096165 Uiso 0.0161 4 1 d . . .
H1342 H 0.524035 0.662448 0.12318 Uiso 0.0161 4 1 d . . .
H1351 H 0.474962 0.714853 0.03237 Uiso 0.0234 4 1 d . . .
H1352 H 0.602839 0.705507 0.058677 Uiso 0.0234 4 1 d . . .
H1361 H 0.565124 0.779054 0.115521 Uiso 0.031 4 1 d . . .
H1362 H 0.435456 0.786168 0.092279 Uiso 0.031 4 1 d . . .
H1371 H 0.496769 0.835675 0.026242 Uiso 0.0419 4 1 d . . .
H1372 H 0.546196 0.875323 0.072448 Uiso 0.0419 4 1 d . . .
H1373 H 0.630616 0.827025 0.049081 Uiso 0.0419 4 1 d . . .
H1411 H 0.229846 0.461024 0.058748 Uiso 0.0157 4 1 d . . .
H1412 H 0.218383 0.387979 0.067207 Uiso 0.0157 4 1 d . . .
H1421 H 0.328764 0.367118 0.004445 Uiso 0.0214 4 1 d . . .
H1422 H 0.321309 0.444 -0.006178 Uiso 0.0214 4 1 d . . .
H1431 H 0.111694 0.434934 -0.014079 Uiso 0.0226 4 1 d . . .
H1432 H 0.165847 0.399882 -0.053696 Uiso 0.0226 4 1 d . . .
H1441 H 0.150063 0.298177 -0.017023 Uiso 0.0192 4 1 d . . .
H1442 H 0.103418 0.331885 0.024809 Uiso 0.0192 4 1 d . . .
H1451 H -0.062877 0.367478 -0.027134 Uiso 0.019 4 1 d . . .
H1452 H -0.017023 0.325465 -0.066453 Uiso 0.019 4 1 d . . .
H1461 H -0.072359 0.27115 0.017634 Uiso 0.0196 4 1 d . . .
H1462 H -0.032326 0.230624 -0.022493 Uiso 0.0196 4 1 d . . .
H1471 H -0.233541 0.220383 -0.028138 Uiso 0.0421 4 1 d . . .
H1472 H -0.24979 0.297951 -0.028121 Uiso 0.0421 4 1 d . . .
H1473 H -0.207693 0.262441 -0.072211 Uiso 0.0421 4 1 d . . .
H2112 H 0.824582 0.071988 0.21389 Uiso 0.0121 4 1 d . . .
H2121 H 0.73076 0.169741 0.223958 Uiso 0.0199 4 1 d . . .
H2122 H 0.801252 0.176482 0.275679 Uiso 0.0199 4 1 d . . .
H2131 H 0.641219 0.073642 0.247236 Uiso 0.023 4 1 d . . .
H2132 H 0.710128 0.079077 0.29683 Uiso 0.023 4 1 d . . .
H2141 H 0.524891 0.116221 0.301417 Uiso 0.016 4 1 d . . .
H2142 H 0.607616 0.17594 0.310058 Uiso 0.016 4 1 d . . .
H2151 H 0.474201 0.149486 0.222759 Uiso 0.0127 4 1 d . . .
H2152 H 0.553319 0.211863 0.233739 Uiso 0.0127 4 1 d . . .
H2161 H 0.351403 0.184523 0.278175 Uiso 0.0264 4 1 d . . .
H2162 H 0.430451 0.246681 0.289275 Uiso 0.0264 4 1 d . . .
H2171 H 0.265587 0.273824 0.239145 Uiso 0.0264 4 1 d . . .
H2172 H 0.378864 0.283354 0.213377 Uiso 0.0264 4 1 d . . .
H2173 H 0.297375 0.220401 0.202524 Uiso 0.0264 4 1 d . . .
H2211 H 0.933704 0.220951 0.239846 Uiso 0.0202 4 1 d . . .
H2212 H 1.049399 0.212585 0.21851 Uiso 0.0202 4 1 d . . .
H2221 H 1.020494 0.144478 0.302164 Uiso 0.0218 4 1 d . . .
H2222 H 1.140916 0.157986 0.283262 Uiso 0.0218 4 1 d . . .
H2231 H 1.116279 0.271905 0.297521 Uiso 0.0277 4 1 d . . .
H2232 H 1.002296 0.257302 0.317436 Uiso 0.0277 4 1 d . . .
H2241 H 1.228617 0.226169 0.358273 Uiso 0.0276 4 1 d . . .
H2242 H 1.124611 0.18965 0.374471 Uiso 0.0276 4 1 d . . .
H2251 H 1.176683 0.276652 0.424261 Uiso 0.0305 4 1 d . . .
H2252 H 1.04864 0.285551 0.401034 Uiso 0.0305 4 1 d . . .
H2261 H 1.241977 0.35273 0.372233 Uiso 0.0372 4 1 d . . .
H2262 H 1.111148 0.361212 0.347397 Uiso 0.0372 4 1 d . . .
H2271 H 1.139436 0.44574 0.396912 Uiso 0.0491 4 1 d . . .
H2272 H 1.063349 0.395136 0.422353 Uiso 0.0491 4 1 d . . .
H2273 H 1.201785 0.400651 0.438227 Uiso 0.0491 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 I 0.0269(5) 0.0066(5) 0.0212(7) -0.0050(4) -0.0018(4) -0.0006(5)
I2 I 0.0123(5) 0.0098(5) 0.0274(8) 0.0003(4) 0.0107(5) -0.0020(5)
I3 I 0.0079(5) 0.0107(5) 0.0289(8) 0.0006(4) 0.0038(5) 0.0023(5)
I4 I 0.0163(5) 0.0080(5) 0.0283(8) -0.0047(4) 0.0074(5) -0.0005(5)
I5 I 0.0184(6) 0.0121(6) 0.0268(8) -0.0009(4) 0.0010(5) -0.0019(5)
I6 I 0.0186(5) 0.0210(6) 0.0207(6) -0.0010(5) 0.0018(4) 0.0007(6)
Cu1 Cu 0.0156(8) 0.0114(9) 0.0277(12) -0.0011(9) 0.0022(8) -0.0007(11)
Cu2 Cu 0.0227(9) 0.0127(10) 0.0254(12) -0.0028(9) 0.0056(8) -0.0004(11)
Cu3 Cu 0.0166(10) 0.0151(11) 0.0251(14) 0.0009(8) 0.0062(9) 0.0005(10)
Cu4 Cu 0.0168(10) 0.0101(11) 0.0242(14) -0.0007(8) -0.0003(9) -0.0015(9)

#=======================================================================

# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . . 2.556(2) no
I1 Cu2 . . 2.5677(19) no
I2 Cu1 . . 2.585(2) no
I2 Cu3 . . 2.576(2) no
I3 Cu2 . . 2.573(2) no
I3 Cu4 . . 2.567(3) no
I4 Cu2 . . 2.586(2) no
I4 Cu3 . . 2.586(3) no
I5 Cu1 . . 2.554(2) no
I5 Cu4 . . 2.578(2) no
I6 Cu3 . . 2.564(2) no
I6 Cu4 . . 2.551(2) no
Cu1 Cu2 . . 2.758(3) no
Cu1 Cu3 . . 2.757(3) no
Cu1 Cu4 . . 2.749(3) no
Cu2 Cu3 . . 2.779(3) no
Cu2 Cu4 . . 2.773(3) no
Cu3 Cu4 . . 2.768(3) no
N1 C111 . . 1.525(17) no
N1 C121 . . 1.514(19) no
N1 C131 . . 1.523(19) no
N1 C141 . . 1.508(15) no
C111 C112 . . 1.551(17) no
C111 H1111 . . 1 no
C111 H1112 . . 1 no
C112 C113 . . 1.58(2) no
C112 H1121 . . 1 no
C112 H1122 . . 1 no
C113 C114 . . 1.544(18) no
C113 H1131 . . 1 no
C113 H1132 . . 1 no
C114 C115 . . 1.50(2) no
C114 H1141 . . 1 no
C114 H1142 . . 1 no
C115 C116 . . 1.50(2) no
C115 H1151 . . 1 no
C115 H1152 . . 1 no
C116 C117 . . 1.52(2) no
C116 H1161 . . 1 no
C116 H1162 . . 1 no
C117 H1171 . . 1 no
C117 H1172 . . 1 no
C117 H1173 . . 1 no
C121 C122 . . 1.56(2) no
C121 H1211 . . 1 no
C121 H1212 . . 1 no
C122 C123 . . 1.54(2) no
C122 H1221 . . 1 no
C122 H1222 . . 1 no
C123 C124 . . 1.57(2) no
C123 H1231 . . 1 no
C123 H1232 . . 1 no
C124 C125 . . 1.49(2) no
C124 H1241 . . 1 no
C124 H1242 . . 1 no
C125 C126 . . 1.53(2) no
C125 H1251 . . 1 no
C125 H1252 . . 1 no
C126 C127 . . 1.50(2) no
C126 H1261 . . 1 no
C126 H1262 . . 1 no
C127 H1271 . . 1 no
C127 H1272 . . 1 no
C127 H1273 . . 1 no
C131 C132 . . 1.52(2) no
C131 H1311 . . 1 no
C131 H1312 . . 1 no
C132 C133 . . 1.52(2) no
C132 H1321 . . 1 no
C132 H1322 . . 1 no
C133 C134 . . 1.53(2) no
C133 H1331 . . 1 no
C133 H1332 . . 1 no
C134 C135 . . 1.51(2) no
C134 H1341 . . 1 no
C134 H1342 . . 1 no
C135 C136 . . 1.50(2) no
C135 H1351 . . 1 no
C135 H1352 . . 1 no
C136 C137 . . 1.54(3) no
C136 H1361 . . 1 no
C136 H1362 . . 1 no
C137 H1371 . . 1 no
C137 H1372 . . 1 no
C137 H1373 . . 1 no
C141 C142 . . 1.51(2) no
C141 H1411 . . 1 no
C141 H1412 . . 1 no
C142 C143 . . 1.544(19) no
C142 H1421 . . 1 no
C142 H1422 . . 1 no
C143 C144 . . 1.53(2) no
C143 H1431 . . 1 no
C143 H1432 . . 1 no
C144 C145 . . 1.499(18) no
C144 H1441 . . 1 no
C144 H1442 . . 1 no
C145 C146 . . 1.52(2) no
C145 H1451 . . 1 no
C145 H1452 . . 1 no
C146 C147 . . 1.54(2) no
C146 H1461 . . 1 no
C146 H1462 . . 1 no
C147 H1471 . . 1 no
C147 H1472 . . 1 no
C147 H1473 . . 1 no
N2 C211 . . 1.540(19) no
N2 C221 . . 1.489(19) no
N2 C231 . . 1.527(19) no
N2 C241 . . 1.492(19) no
C211 C212 . . 1.51(2) no
C211 H2111 . . 1.05(9) no
C211 H2112 . . 1 no
C212 C213 . . 1.54(2) no
C212 H2121 . . 1 no
C212 H2122 . . 1 no
C213 C214 . . 1.53(2) no
C213 H2131 . . 1 no
C213 H2132 . . 1 no
C214 C215 . . 1.51(2) no
C214 H2141 . . 1 no
C214 H2142 . . 1 no
C215 C216 . . 1.56(2) no
C215 H2151 . . 1 no
C215 H2152 . . 1 no
C216 C217 . . 1.49(2) no
C216 H2161 . . 1 no
C216 H2162 . . 1 no
C217 H2171 . . 1 no
C217 H2172 . . 1 no
C217 H2173 . . 1 no
C221 C222 . . 1.56(2) no
C221 H2211 . . 1 no
C221 H2212 . . 1 no
C222 C223 . . 1.54(2) no
C222 H2221 . . 1 no
C222 H2222 . . 1 no
C223 C224 . . 1.48(2) no
C223 H2231 . . 1 no
C223 H2232 . . 1 no
C224 C225 . . 1.53(2) no
C224 H2241 . . 1 no
C224 H2242 . . 1 no
C225 C226 . . 1.53(2) no
C225 H2251 . . 1 no
C225 H2252 . . 1 no
C226 C227 . . 1.51(3) no
C226 H2261 . . 1 no
C226 H2262 . . 1 no
C227 H2271 . . 1 no
C227 H2272 . . 1 no
C227 H2273 . . 1 no
C231 C232 . . 1.57(2) no
C232 C233 . . 1.53(2) no
C233 C234 . . 1.57(2) no
C234 C235 . . 1.60(3) no
C235 C236 . . 1.54(3) no
C236 C237 . . 1.58(3) no
C241 C242 . . 1.56(2) no
C242 C243 . . 1.54(3) no
C242 C243b . . 1.72(6) no
C243 C244 . . 1.63(4) no
C243b C244 . . 1.57(6) no
C244 C245 . . 1.39(4) no
C244 C245b . . 1.30(7) no
C245 C245b . . 1.50(6) no
C245 C246 . . 1.71(5) no
C245b C246 . . 1.99(8) no
C245b C246b . . 1.49(9) no
C246 C247 . . 1.58(5) no
C246b C247b . . 1.50(8) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 I1 I3 . . . 90.83(3) no
I2 I1 I4 . . . 61.89(3) no
I2 I1 I5 . . . 63.93(3) no
I2 I1 I6 . . . 45.45(2) no
I2 I1 Cu2 . . . 74.08(5) no
I2 I1 Cu4 . . . 60.76(3) no
I3 I1 I4 . . . 59.45(2) no
I3 I1 I5 . . . 57.64(2) no
I3 I1 I6 . . . 45.39(2) no
I3 I1 Cu1 . . . 68.31(5) no
I3 I1 Cu3 . . . 58.82(3) no
I4 I1 I5 . . . 91.54(3) no
I4 I1 I6 . . . 45.64(2) no
I4 I1 Cu1 . . . 73.11(5) no
I4 I1 Cu4 . . . 59.49(3) no
I5 I1 I6 . . . 46.15(2) no
I5 I1 Cu2 . . . 69.56(5) no
I5 I1 Cu3 . . . 61.07(4) no
Cu1 I1 Cu2 . . . 65.12(6) no
I1 I2 I3 . . . 46.56(2) no
I1 I2 I4 . . . 60.10(3) no
I1 I2 I5 . . . 59.75(3) no
I1 I2 I6 . . . 91.62(3) no
I1 I2 Cu3 . . . 72.37(6) no
I1 I2 Cu4 . . . 61.26(4) no
I3 I2 I6 . . . 45.06(2) no
I4 I2 I5 . . . 88.28(3) no
I4 I2 I6 . . . 60.38(2) no
I4 I2 Cu1 . . . 71.45(5) no
I4 I2 Cu4 . . . 59.08(3) no
I5 I2 I6 . . . 59.71(2) no
I5 I2 Cu2 . . . 57.02(3) no
I5 I2 Cu3 . . . 69.47(5) no
I6 I2 Cu1 . . . 69.36(5) no
I6 I2 Cu2 . . . 59.55(3) no
Cu1 I2 Cu3 . . . 64.58(6) no
I1 I3 I4 . . . 57.87(2) no
I1 I3 I5 . . . 59.47(2) no
I1 I3 I6 . . . 87.70(3) no
I1 I3 Cu3 . . . 57.01(3) no
I1 I3 Cu4 . . . 69.91(5) no
I2 I3 I5 . . . 46.95(2) no
I2 I3 I6 . . . 45.10(2) no
I4 I3 I5 . . . 91.70(3) no
I4 I3 I6 . . . 60.42(3) no
I4 I3 Cu1 . . . 59.70(3) no
I4 I3 Cu4 . . . 71.25(5) no
I5 I3 I6 . . . 61.71(3) no
I5 I3 Cu2 . . . 71.15(5) no
I5 I3 Cu3 . . . 61.11(3) no
I6 I3 Cu1 . . . 58.46(3) no
I6 I3 Cu2 . . . 71.14(5) no
Cu2 I3 Cu4 . . . 65.29(7) no
I1 I4 I2 . . . 58.00(2) no
I1 I4 I3 . . . 62.69(2) no
I1 I4 I6 . . . 90.21(3) no
I1 I4 Cu3 . . . 70.50(5) no
I1 I4 Cu4 . . . 60.83(3) no
I2 I4 I3 . . . 90.51(3) no
I2 I4 I5 . . . 46.95(2) no
I2 I4 I6 . . . 60.10(3) no
I2 I4 Cu2 . . . 70.68(5) no
I2 I4 Cu4 . . . 59.92(3) no
I3 I4 I6 . . . 60.07(3) no
I3 I4 Cu1 . . . 59.06(3) no
I3 I4 Cu3 . . . 71.07(5) no
I5 I4 I6 . . . 45.80(2) no
I6 I4 Cu1 . . . 58.14(3) no
I6 I4 Cu2 . . . 70.77(5) no
Cu2 I4 Cu3 . . . 65.01(7) no
I1 I5 I2 . . . 56.32(3) no
I1 I5 I3 . . . 62.88(3) no
I1 I5 I6 . . . 88.84(3) no
I1 I5 I6 . . 3_776 154.44(3) no
I1 I5 Cu3 . . . 57.63(3) no
I1 I5 Cu4 . . . 72.67(6) no
I2 I5 I3 . . . 89.49(3) no
I2 I5 I6 . . . 58.59(2) no
I2 I5 I6 . . 3_776 101.68(3) no
I2 I5 Cu2 . . . 58.30(4) no
I2 I5 Cu4 . . . 68.82(5) no
I3 I5 I6 . . . 60.43(2) no
I3 I5 I6 . . 3_776 135.95(3) no
I3 I5 Cu1 . . . 72.81(5) no
I3 I5 Cu3 . . . 59.53(3) no
I4 I5 I6 . . . 45.28(2) no
I4 I5 I6 . . 3_776 131.19(3) no
I6 I5 I6 . . 3_776 89.39(3) no
I6 I5 Cu1 . . . 68.53(5) no
I6 I5 Cu2 . . . 59.56(3) no
I6 I5 Cu1 3_776 . . 128.06(6) no
I6 I5 Cu2 3_776 . . 148.30(4) no
I6 I5 Cu3 3_776 . . 112.37(4) no
I6 I5 Cu4 3_776 . . 114.04(6) no
Cu1 I5 Cu4 . . . 64.76(6) no
I1 I6 I3 . . . 46.911(19) no
I1 I6 I5 . . . 45.01(2) no
I1 I6 I5 . . 3_776 130.23(2) no
I2 I6 I3 . . . 89.84(3) no
I2 I6 I4 . . . 59.52(3) no
I2 I6 I5 . . . 61.70(2) no
I2 I6 I5 . . 3_776 102.69(3) no
I2 I6 Cu2 . . . 58.76(3) no
I2 I6 Cu4 . . . 71.68(5) no
I3 I6 I4 . . . 59.51(2) no
I3 I6 I5 . . . 57.86(2) no
I3 I6 I5 . . 3_776 135.28(3) no
I3 I6 Cu1 . . . 59.36(3) no
I3 I6 Cu3 . . . 70.72(6) no
I4 I6 I5 . . . 88.92(3) no
I4 I6 I5 . . 3_776 159.63(3) no
I4 I6 Cu1 . . . 59.67(3) no
I4 I6 Cu4 . . . 70.56(5) no
I5 I6 I5 . . 3_776 90.61(3) no
I5 I6 Cu2 . . . 57.46(3) no
I5 I6 Cu3 . . . 71.24(5) no
I5 I6 Cu1 3_776 . . 112.20(3) no
I5 I6 Cu2 3_776 . . 147.46(3) no
I5 I6 Cu3 3_776 . . 132.39(6) no
I5 I6 Cu4 3_776 . . 115.50(6) no
Cu3 I6 Cu4 . . . 65.52(7) no
I2 Cu1 I3 . . . 129.17(6) no
I2 Cu1 I4 . . . 74.38(5) no
I2 Cu1 I5 . . . 127.10(9) no
I2 Cu1 I6 . . . 76.35(5) no
I2 Cu1 Cu2 . . . 108.28(8) no
I2 Cu1 Cu3 . . . 57.54(6) no
I2 Cu1 Cu4 . . . 110.64(8) no
I3 Cu1 I4 . . . 61.24(3) no
I3 Cu1 I5 . . . 72.95(5) no
I3 Cu1 I6 . . . 62.18(3) no
I3 Cu1 Cu2 . . . 34.17(5) no
I3 Cu1 Cu3 . . . 71.69(6) no
I3 Cu1 Cu4 . . . 33.97(6) no
I4 Cu1 I5 . . . 129.01(6) no
I4 Cu1 I6 . . . 62.19(3) no
I4 Cu1 Cu2 . . . 33.95(5) no
I4 Cu1 Cu3 . . . 33.94(6) no
I4 Cu1 Cu4 . . . 71.31(6) no
I5 Cu1 I6 . . . 77.87(5) no
I5 Cu1 Cu2 . . . 106.96(9) no
I5 Cu1 Cu3 . . . 112.42(8) no
I5 Cu1 Cu4 . . . 58.04(6) no
I6 Cu1 Cu2 . . . 72.87(5) no
I6 Cu1 Cu3 . . . 34.68(5) no
I6 Cu1 Cu4 . . . 34.34(5) no
Cu2 Cu1 Cu3 . . . 60.53(7) no
Cu2 Cu1 Cu4 . . . 60.48(7) no
Cu3 Cu1 Cu4 . . . 60.36(7) no
I1 Cu2 I2 . . . 71.17(5) no
I1 Cu2 I3 . . . 125.61(9) no
I1 Cu2 I4 . . . 115.48(8) no
I1 Cu2 I5 . . . 76.16(5) no
I1 Cu2 I6 . . . 126.93(7) no
I1 Cu2 Cu1 . . . 57.24(6) no
I1 Cu2 Cu3 . . . 105.61(8) no
I1 Cu2 Cu4 . . . 111.21(8) no
I2 Cu2 I3 . . . 129.80(7) no
I2 Cu2 I4 . . . 75.03(6) no
I2 Cu2 I5 . . . 64.68(3) no
I2 Cu2 I6 . . . 61.69(3) no
I2 Cu2 Cu1 . . . 34.53(5) no
I2 Cu2 Cu3 . . . 34.46(5) no
I2 Cu2 Cu4 . . . 72.55(6) no
I3 Cu2 I4 . . . 118.42(7) no
I3 Cu2 I5 . . . 74.08(6) no
I3 Cu2 I6 . . . 74.97(5) no
I3 Cu2 Cu1 . . . 108.82(9) no
I3 Cu2 Cu3 . . . 108.54(8) no
I3 Cu2 Cu4 . . . 57.25(7) no
I4 Cu2 I5 . . . 131.68(7) no
I4 Cu2 I6 . . . 75.24(5) no
I4 Cu2 Cu1 . . . 109.50(9) no
I4 Cu2 Cu3 . . . 57.49(7) no
I4 Cu2 Cu4 . . . 108.46(8) no
I5 Cu2 I6 . . . 62.98(4) no
I5 Cu2 Cu1 . . . 34.89(5) no
I5 Cu2 Cu3 . . . 74.19(6) no
I5 Cu2 Cu4 . . . 35.50(5) no
I6 Cu2 Cu1 . . . 70.02(6) no
I6 Cu2 Cu3 . . . 33.59(5) no
I6 Cu2 Cu4 . . . 33.25(5) no
Cu1 Cu2 Cu3 . . . 59.72(7) no
Cu1 Cu2 Cu4 . . . 59.60(7) no
Cu3 Cu2 Cu4 . . . 59.80(7) no
I1 Cu3 I2 . . . 72.46(5) no
I1 Cu3 I3 . . . 64.17(4) no
I1 Cu3 I4 . . . 74.60(6) no
I1 Cu3 I5 . . . 61.30(3) no
I1 Cu3 I6 . . . 131.26(7) no
I1 Cu3 Cu1 . . . 35.10(5) no
I1 Cu3 Cu2 . . . 35.48(5) no
I1 Cu3 Cu4 . . . 74.30(6) no
I2 Cu3 I3 . . . 129.11(7) no
I2 Cu3 I4 . . . 118.43(9) no
I2 Cu3 I5 . . . 77.41(5) no
I2 Cu3 I6 . . . 120.40(10) no
I2 Cu3 Cu1 . . . 57.88(6) no
I2 Cu3 Cu2 . . . 107.91(8) no
I2 Cu3 Cu4 . . . 110.33(8) no
I3 Cu3 I4 . . . 74.68(6) no
I3 Cu3 I5 . . . 59.37(3) no
I3 Cu3 I6 . . . 75.45(6) no
I3 Cu3 Cu1 . . . 71.29(6) no
I3 Cu3 Cu2 . . . 34.15(5) no
I3 Cu3 Cu4 . . . 33.93(6) no
I4 Cu3 I5 . . . 126.02(7) no
I4 Cu3 I6 . . . 120.57(8) no
I4 Cu3 Cu1 . . . 109.52(9) no
I4 Cu3 Cu2 . . . 57.49(7) no
I4 Cu3 Cu4 . . . 108.61(9) no
I5 Cu3 I6 . . . 75.40(6) no
I5 Cu3 Cu1 . . . 32.33(5) no
I5 Cu3 Cu2 . . . 68.53(6) no
I5 Cu3 Cu4 . . . 32.95(5) no
I6 Cu3 Cu1 . . . 107.59(9) no
I6 Cu3 Cu2 . . . 109.57(9) no
I6 Cu3 Cu4 . . . 57.01(7) no
Cu1 Cu3 Cu2 . . . 59.75(7) no
Cu1 Cu3 Cu4 . . . 59.67(7) no
Cu2 Cu3 Cu4 . . . 59.99(8) no
I1 Cu4 I2 . . . 57.98(3) no
I1 Cu4 I3 . . . 76.94(6) no
I1 Cu4 I4 . . . 59.68(3) no
I1 Cu4 I5 . . . 73.39(5) no
I1 Cu4 I6 . . . 125.94(7) no
I1 Cu4 Cu1 . . . 32.43(5) no
I1 Cu4 Cu2 . . . 32.89(4) no
I1 Cu4 Cu3 . . . 68.51(6) no
I2 Cu4 I3 . . . 127.82(7) no
I2 Cu4 I4 . . . 61.00(3) no
I2 Cu4 I5 . . . 77.96(5) no
I2 Cu4 I6 . . . 74.82(5) no
I2 Cu4 Cu1 . . . 33.47(5) no
I2 Cu4 Cu2 . . . 70.36(6) no
I2 Cu4 Cu3 . . . 33.40(5) no
I3 Cu4 I4 . . . 74.77(6) no
I3 Cu4 I5 . . . 115.01(8) no
I3 Cu4 I6 . . . 121.13(8) no
I3 Cu4 Cu1 . . . 109.28(9) no
I3 Cu4 Cu2 . . . 57.46(7) no
I3 Cu4 Cu3 . . . 109.07(9) no
I4 Cu4 I5 . . . 128.79(7) no
I4 Cu4 I6 . . . 75.87(5) no
I4 Cu4 Cu1 . . . 71.92(6) no
I4 Cu4 Cu2 . . . 34.33(5) no
I4 Cu4 Cu3 . . . 34.29(6) no
I5 Cu4 I6 . . . 123.25(10) no
I5 Cu4 Cu1 . . . 57.20(6) no
I5 Cu4 Cu2 . . . 105.84(8) no
I5 Cu4 Cu3 . . . 111.32(8) no
I6 Cu4 Cu1 . . . 108.23(8) no
I6 Cu4 Cu2 . . . 110.17(8) no
I6 Cu4 Cu3 . . . 57.47(7) no
Cu1 Cu4 Cu2 . . . 59.92(7) no
Cu1 Cu4 Cu3 . . . 59.97(7) no
Cu2 Cu4 Cu3 . . . 60.21(8) no
C111 N1 C121 . . . 111.3(11) no
C111 N1 C131 . . . 111.0(11) no
C111 N1 C141 . . . 104.4(9) no
C121 N1 C131 . . . 106.7(10) no
C121 N1 C141 . . . 113.1(11) no
C131 N1 C141 . . . 110.5(11) no
N1 C111 C112 . . . 116.4(10) no
N1 C111 H1111 . . . 109.4705 no
N1 C111 H1112 . . . 109.4702 no
C112 C111 H1111 . . . 109.4721 no
C112 C111 H1112 . . . 109.4717 no
H1111 C111 H1112 . . . 101.4754 no
C111 C112 C113 . . . 107.3(11) no
C111 C112 H1121 . . . 109.4706 no
C111 C112 H1122 . . . 109.4713 no
C113 C112 H1121 . . . 109.471 no
C113 C112 H1122 . . . 109.472 no
H1121 C112 H1122 . . . 111.5795 no
C112 C113 C114 . . . 109.7(11) no
C112 C113 H1131 . . . 109.4717 no
C112 C113 H1132 . . . 109.4704 no
C114 C113 H1131 . . . 109.4715 no
C114 C113 H1132 . . . 109.4716 no
H1131 C113 H1132 . . . 109.2632 no
C113 C114 C115 . . . 112.9(11) no
C113 C114 H1141 . . . 109.4714 no
C113 C114 H1142 . . . 109.4727 no
C115 C114 H1141 . . . 109.471 no
C115 C114 H1142 . . . 109.4699 no
H1141 C114 H1142 . . . 105.7963 no
C114 C115 C116 . . . 117.2(13) no
C114 C115 H1151 . . . 109.471 no
C114 C115 H1152 . . . 109.472 no
C116 C115 H1151 . . . 109.4711 no
C116 C115 H1152 . . . 109.4707 no
H1151 C115 H1152 . . . 100.3973 no
C115 C116 C117 . . . 113.8(12) no
C115 C116 H1161 . . . 109.471 no
C115 C116 H1162 . . . 109.4704 no
C117 C116 H1161 . . . 109.4708 no
C117 C116 H1162 . . . 109.4717 no
H1161 C116 H1162 . . . 104.7457 no
C116 C117 H1171 . . . 109.472 no
C116 C117 H1172 . . . 109.4713 no
C116 C117 H1173 . . . 109.4707 no
H1171 C117 H1172 . . . 109.4712 no
H1171 C117 H1173 . . . 109.4727 no
N1 C121 C122 . . . 114.2(12) no
N1 C121 H1211 . . . 109.4699 no
N1 C121 H1212 . . . 109.4718 no
C122 C121 H1211 . . . 109.4722 no
C122 C121 H1212 . . . 109.4716 no
C121 C122 C123 . . . 106.9(13) no
C121 C122 H1221 . . . 109.4707 no
C121 C122 H1222 . . . 109.4711 no
C123 C122 H1221 . . . 109.4712 no
C123 C122 H1222 . . . 109.4732 no
H1221 C122 H1222 . . . 111.9098 no
C122 C123 C124 . . . 112.6(14) no
C122 C123 H1231 . . . 109.4713 no
C122 C123 H1232 . . . 109.4706 no
C124 C123 H1231 . . . 109.4718 no
C124 C123 H1232 . . . 109.4715 no
H1231 C123 H1232 . . . 106.1292 no
C123 C124 H1241 . . . 109.471 no
C123 C124 H1242 . . . 109.4713 no
C125 C124 H1241 . . . 109.4715 no
C125 C124 H1242 . . . 109.4717 no
H1241 C124 H1242 . . . 103.5837 no
C124 C125 C126 . . . 114.3(15) no
C124 C125 H1251 . . . 109.4712 no
C124 C125 H1252 . . . 109.4713 no
C126 C125 H1251 . . . 109.4718 no
C126 C125 H1252 . . . 109.4708 no
H1251 C125 H1252 . . . 104.118 no
C125 C126 C127 . . . 111.8(14) no
C125 C126 H1261 . . . 109.4712 no
C125 C126 H1262 . . . 109.4706 no
C127 C126 H1261 . . . 109.4723 no
C127 C126 H1262 . . . 109.4706 no
H1261 C126 H1262 . . . 106.9893 no
C126 C127 H1271 . . . 109.4708 no
C126 C127 H1272 . . . 109.472 no
C126 C127 H1273 . . . 109.4708 no
H1271 C127 H1272 . . . 109.4728 no
H1271 C127 H1273 . . . 109.4702 no
H1272 C127 H1273 . . . 109.4709 no
N1 C131 C132 . . . 119.7(12) no
N1 C131 H1311 . . . 109.4721 no
N1 C131 H1312 . . . 109.4707 no
C132 C131 H1311 . . . 109.472 no
C132 C131 H1312 . . . 109.471 no
H1311 C131 H1312 . . . 96.8994 no
C131 C132 C133 . . . 109.8(13) no
C131 C132 H1321 . . . 109.4724 no
C131 C132 H1322 . . . 109.4706 no
C133 C132 H1321 . . . 109.4702 no
C133 C132 H1322 . . . 109.4704 no
H1321 C132 H1322 . . . 109.1852 no
C132 C133 C134 . . . 113.0(13) no
C132 C133 H1331 . . . 109.4705 no
C132 C133 H1332 . . . 109.471 no
C134 C133 H1331 . . . 109.4715 no
C134 C133 H1332 . . . 109.4723 no
H1331 C133 H1332 . . . 105.6713 no
C133 C134 C135 . . . 113.1(13) no
C133 C134 H1341 . . . 109.4708 no
C133 C134 H1342 . . . 109.4705 no
C135 C134 H1341 . . . 109.4713 no
C135 C134 H1342 . . . 109.4716 no
H1341 C134 H1342 . . . 105.5855 no
C134 C135 C136 . . . 112.1(14) no
C134 C135 H1351 . . . 109.4717 no
C134 C135 H1352 . . . 109.4722 no
C136 C135 H1351 . . . 109.4707 no
C136 C135 H1352 . . . 109.4709 no
H1351 C135 H1352 . . . 106.7353 no
C135 C136 C137 . . . 113.4(15) no
C135 C136 H1361 . . . 109.4704 no
C135 C136 H1362 . . . 109.4704 no
C137 C136 H1361 . . . 109.4718 no
C137 C136 H1362 . . . 109.4718 no
H1361 C136 H1362 . . . 105.2048 no
C136 C137 H1371 . . . 109.4713 no
C136 C137 H1372 . . . 109.4702 no
C136 C137 H1373 . . . 109.4711 no
H1371 C137 H1372 . . . 109.4715 no
H1371 C137 H1373 . . . 109.4711 no
H1372 C137 H1373 . . . 109.4722 no
N1 C141 C142 . . . 115.9(11) no
N1 C141 H1411 . . . 109.4715 no
N1 C141 H1412 . . . 109.4706 no
C142 C141 H1411 . . . 109.4708 no
C142 C141 H1412 . . . 109.471 no
H1411 C141 H1412 . . . 102.1875 no
C141 C142 C143 . . . 109.0(12) no
C141 C142 H1421 . . . 109.4709 no
C141 C142 H1422 . . . 109.4717 no
C143 C142 H1421 . . . 109.4708 no
C143 C142 H1422 . . . 109.4713 no
H1421 C142 H1422 . . . 109.9503 no
C142 C143 C144 . . . 113.7(12) no
C142 C143 H1431 . . . 109.4702 no
C142 C143 H1432 . . . 109.4717 no
C144 C143 H1431 . . . 109.4722 no
C144 C143 H1432 . . . 109.4718 no
H1431 C143 H1432 . . . 104.8883 no
C143 C144 C145 . . . 113.8(12) no
C143 C144 H1441 . . . 109.4718 no
C143 C144 H1442 . . . 109.4715 no
C145 C144 H1441 . . . 109.4717 no
C145 C144 H1442 . . . 109.471 no
H1441 C144 H1442 . . . 104.7093 no
C144 C145 C146 . . . 111.9(12) no
C144 C145 H1451 . . . 109.4721 no
C144 C145 H1452 . . . 109.4719 no
C146 C145 H1451 . . . 109.4696 no
C146 C145 H1452 . . . 109.4712 no
H1451 C145 H1452 . . . 106.8809 no
C145 C146 C147 . . . 114.2(12) no
C145 C146 H1461 . . . 109.4718 no
C145 C146 H1462 . . . 109.4713 no
C147 C146 H1461 . . . 109.4708 no
C147 C146 H1462 . . . 109.4706 no
H1461 C146 H1462 . . . 104.3435 no
C146 C147 H1471 . . . 109.4709 no
C146 C147 H1472 . . . 109.4705 no
C146 C147 H1473 . . . 109.4716 no
H1471 C147 H1472 . . . 109.4712 no
H1471 C147 H1473 . . . 109.4707 no
H1472 C147 H1473 . . . 109.4725 no
C211 N2 C221 . . . 109.5(11) no
C221 N2 C231 . . . 113.3(10) no
C231 N2 C241 . . . 115.3(12) no
N2 C211 C212 . . . 116.7(12) no
N2 C211 H2111 . . . 117(4) no
N2 C211 H2112 . . . 96.7003 no
C212 C211 H2111 . . . 106(5) no
C212 C211 H2112 . . . 110.0604 no
H2111 C211 H2112 . . . 109.5011 no
C211 C212 C213 . . . 108.8(13) no
C211 C212 H2121 . . . 109.4711 no
C211 C212 H2122 . . . 109.4719 no
C213 C212 H2121 . . . 109.4706 no
C213 C212 H2122 . . . 109.4713 no
H2121 C212 H2122 . . . 110.137 no
C212 C213 C214 . . . 114.4(13) no
C212 C213 H2131 . . . 109.4726 no
C212 C213 H2132 . . . 109.471 no
C214 C213 H2131 . . . 109.4716 no
C214 C213 H2132 . . . 109.4709 no
H2131 C213 H2132 . . . 104.036 no
C213 C214 C215 . . . 114.0(13) no
C213 C214 H2141 . . . 109.4707 no
C213 C214 H2142 . . . 109.4717 no
C215 C214 H2141 . . . 109.4714 no
C215 C214 H2142 . . . 109.4716 no
H2141 C214 H2142 . . . 104.4735 no
C214 C215 C216 . . . 111.8(13) no
C214 C215 H2151 . . . 109.4715 no
C214 C215 H2152 . . . 109.4718 no
C216 C215 H2151 . . . 109.4711 no
C216 C215 H2152 . . . 109.4703 no
H2151 C215 H2152 . . . 107.0534 no
C215 C216 C217 . . . 112.1(14) no
C215 C216 H2161 . . . 109.4719 no
C215 C216 H2162 . . . 109.4715 no
C217 C216 H2161 . . . 109.4712 no
C217 C216 H2162 . . . 109.47 no
H2161 C216 H2162 . . . 106.6945 no
C216 C217 H2171 . . . 109.473 no
C216 C217 H2172 . . . 109.4714 no
C216 C217 H2173 . . . 109.4711 no
H2171 C217 H2172 . . . 109.47 no
H2171 C217 H2173 . . . 109.4712 no
H2172 C217 H2173 . . . 109.4707 no
N2 C221 C222 . . . 113.8(12) no
N2 C221 H2211 . . . 109.4708 no
N2 C221 H2212 . . . 109.4715 no
C222 C221 H2211 . . . 109.4701 no
C222 C221 H2212 . . . 109.4711 no
H2211 C221 H2212 . . . 104.747 no
C221 C222 C223 . . . 111.2(12) no
C221 C222 H2221 . . . 109.4718 no
C221 C222 H2222 . . . 109.4706 no
C223 C222 H2221 . . . 109.4719 no
C223 C222 H2222 . . . 109.4715 no
H2221 C222 H2222 . . . 107.7113 no
C222 C223 C224 . . . 115.3(14) no
C222 C223 H2231 . . . 109.4718 no
C222 C223 H2232 . . . 109.4706 no
C224 C223 H2231 . . . 109.4712 no
C224 C223 H2232 . . . 109.4705 no
H2231 C223 H2232 . . . 102.929 no
C223 C224 C225 . . . 114.9(14) no
C223 C224 H2241 . . . 109.4717 no
C223 C224 H2242 . . . 109.471 no
C225 C224 H2241 . . . 109.4714 no
C225 C224 H2242 . . . 109.4718 no
H2241 C224 H2242 . . . 103.426 no
C224 C225 C226 . . . 114.5(15) no
C224 C225 H2251 . . . 109.4709 no
C224 C225 H2252 . . . 109.4704 no
C226 C225 H2251 . . . 109.4717 no
C226 C225 H2252 . . . 109.4714 no
H2251 C225 H2252 . . . 103.9595 no
C225 C226 C227 . . . 110.9(16) no
C225 C226 H2261 . . . 109.4704 no
C225 C226 H2262 . . . 109.4699 no
C227 C226 H2261 . . . 109.4725 no
C227 C226 H2262 . . . 109.4718 no
H2261 C226 H2262 . . . 108.0556 no
C226 C227 H2271 . . . 109.4714 no
C226 C227 H2272 . . . 109.4708 no
C226 C227 H2273 . . . 109.4706 no
H2271 C227 H2272 . . . 109.4713 no
H2271 C227 H2273 . . . 109.471 no
H2272 C227 H2273 . . . 109.4721 no
N2 C231 C232 . . . 113.0(12) no
C231 C232 C233 . . . 107.4(12) no
C232 C233 C234 . . . 110.1(12) no
C233 C234 C235 . . . 106.3(12) no
C234 C235 C236 . . . 111.6(13) no
C235 C236 C237 . . . 107.3(15) no
N2 C241 C242 . . . 114.2(13) no
C241 C242 C243 . . . 106.2(16) no
C241 C242 C243b . . . 108(2) no
C242 C243 C244 . . . 108(2) no
C242 C243b C244 . . . 103(3) no
C243 C244 C245 . . . 112(2) no
C243 C244 C245b . . . 133(4) no
C243b C244 C245 . . . 89(3) no
C243b C244 C245b . . . 121(4) no
C244 C245 C246 . . . 110(3) no
C244 C245 C246b . . . 79(2) no
C244 C245b C246 . . . 99(4) no
C244 C245b C246b . . . 124(6) no
C245 C246 C247 . . . 108(3) no
C245 C246 C247b . . . 108(2) no
C245b C246 C247 . . . 64(3) no
C245b C246 C247b . . . 67(2) no
C245b C246 C247b . . 3_655 57(2) no
C245 C246b C247 . . . 107(5) no
C245 C246b C247b . . . 133(4) no
C245b C246b C247 . . . 111(7) no
#End==================================

# start Validation Reply Form
_vrf_DIFMN02_IV                  
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: We have a complicated twin structure that produced these minima and
maxima due to the imperfection of the model.
;
_vrf_DIFMX01_IV                  
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE: see previous comment
;
_vrf_PLAT097_IV                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 29.97 eA-3
RESPONSE: see previous comment
;
_vrf_PLAT098_IV                  
;
PROBLEM: Large Reported Min. (Negative) Residual Density -26.71 eA-3
RESPONSE: see previous comment
;
_vrf_PLAT601_IV                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 712 A**3
RESPONSE: Yes this may be true, see previous comment
;
_vrf_CHEMW03_VI                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: We have a disorder structure, the positions of all C atoms could not
be determined.
;
_vrf_PLAT043_VI                  
;
PROBLEM: Check Reported Molecular Weight ................ 6127.20
RESPONSE: Due to disorder of the system all C atoms could not be determined.

;
_vrf_PLAT044_VI                  
;
PROBLEM: Calculated and Reported Dx Differ .............. ?
RESPONSE: see previous comment
;
_vrf_PLAT241_VI                  
;
PROBLEM: Check High Ueq as Compared to Neighbors for Cu6
RESPONSE: This Cu atoms is located close to a split position
;
_vrf_PLAT602_VI                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE:This structure suffers from severed disorder. The positions of some C
atoms are educated guesses.
;
_vrf_DIFMN02_VII                 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: The Cu and I positions are accurate but the counter ion is more
or less an educated guess. At the center of the unit cell we have notice a
large cavity, this can be due to presence of disordered solvent in the
structure. It must be high lighted that the crystallization of this compound
took nearly 2 years.
;
_vrf_DIFMX01_VII                 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE: see previous comment
;
_vrf_RINTA01_VII                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Only 1/7 of all measured reflections were observed above the 3 sigma
level. The crystal does not diffract to high 2theta values.
;
_vrf_PLAT097_VII                 
;

PROBLEM: Large Reported Max. (Positive) Residual Density 17.59 eA-3

RESPONSE:Yes there are some rest densities along I atoms but there seems to be
no tendency for split positions.
;
_vrf_PLAT098_VII                 
;
PROBLEM: Large Reported Min. (Negative) Residual Density -12.70 eA-3
RESPONSE: see previous comment.
;

# end Validation Reply Form