# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2054079'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

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

# start validation reply form

_vrf_PLAT097_compound_4          
;
PROBLEM:  Large Reported Max. (Positive) Residual Density   2.93 eA-3 
RESPONSE: Outliers and high residual electron densities are due to unresolved
	multiple twinning, but unfortunately no twin law could be identified and
	the effect was observed in all batches of this compound.
;
_vrf_PLAT934_compound_4          
;
PROBLEM:  Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..   3 Check
RESPONSE: Outliers and high residual electron densities are due to unresolved
	multiple twinning, but unfortunately no twin law could be identified and
	the effect was observed in all batches of this compound.
;

# end validation reply form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 Al6 Cu8'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C60 H90 Al6 Cu8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1481.60
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_Int_Tables_number      12

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z

_cell_length_a                   19.603(4)
_cell_length_b                   17.296(4)
_cell_length_c                   12.944(2)
_cell_angle_alpha                90
_cell_angle_beta                 123.107(7)
_cell_angle_gamma                90
_cell_volume                     3676.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.4473
_cell_measurement_theta_max      25.7023
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.093
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    2.370
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C.Jandl
scanspeed                           10 s per frame
dx                                  40 mm
3072 frames measured in 18 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            86379
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3610
# number of observed reflections (> n sig(I))
_reflns_number_gt                3467
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1297P)²+52.0495P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.075 347 123 ' '
2 0.000 0.500 -0.104 347 123 ' '
3 0.000 0.000 0.500 7 3 ' '
4 0.500 0.500 0.500 7 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 5 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3610
_refine_ls_number_parameters     248
_refine_ls_number_restraints     217
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         2.932
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.191

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.01005(11) 0.00000 0.1920(2) 0.500 0.0154(5) d STP A .
Cu2 Cu Uani -0.06489(9) -0.11214(10) 0.01355(12) 0.500 0.0175(4) d P A .
Cu3 Cu Uani 0.13938(15) 0.00000 0.1654(2) 0.500 0.0148(6) d STP . .
Cu4 Cu Uani 0.09625(16) 0.00000 0.1143(2) 0.500 0.0187(6) d STP A .
Cu5 Cu Uani 0.00722(11) 0.00000 0.1343(2) 0.500 0.0188(6) d STP A .
Cu6 Cu Uani -0.04553(9) -0.07847(11) 0.00883(12) 0.500 0.0186(4) d P A .
Al1 Al Uani 0.08395(9) 0.12536(9) 0.19986(13) 1.000 0.0173(4) d . . .
Al2 Al Uani -0.14305(11) 0.00000 0.03013(18) 1.000 0.0155(6) d STP . .
C1 C Uani 0.1934(3) 0.2019(3) 0.3206(5) 1.000 0.0265(17) d . . .
C1_1 C Uani -0.2805(4) 0.0072(8) -0.0702(7) 0.500 0.0272(19) d DUP A -1
C2 C Uani 0.1757(3) 0.1619(3) 0.3984(5) 1.000 0.0250(16) d . . .
C2_1 C Uani -0.2455(7) 0.0672(8) 0.0178(10) 0.500 0.030(2) d DUP A -1
C3 C Uani 0.1258(4) 0.2503(3) 0.2407(5) 1.000 0.0277(16) d . . .
C3_1 C Uani -0.2002(8) 0.0323(7) 0.1366(10) 0.500 0.0289(19) d DUP A -1
C4 C Uani 0.0660(4) 0.2401(3) 0.2688(5) 1.000 0.0274(16) d . . .
C4_1 C Uani -0.2062(8) -0.0491(7) 0.1203(9) 0.500 0.0273(19) d DUP A -1
C5 C Uani 0.0974(3) 0.1846(3) 0.3672(5) 1.000 0.0260(16) d . . .
C5_1 C Uani -0.2582(8) -0.0639(7) -0.0076(10) 0.500 0.0250(19) d DUP A -1
C6 C Uani 0.0552(4) 0.1572(5) 0.4272(6) 1.000 0.043(2) d . . .
C6_1 C Uani -0.2790(9) -0.1446(8) -0.0562(14) 0.500 0.035(3) d DUP A -1
C7 C Uani -0.0148(4) 0.2792(4) 0.2084(6) 1.000 0.0413(19) d . . .
C7_1 C Uani -0.1698(10) -0.1067(10) 0.2241(13) 0.500 0.041(4) d DUP A -1
C8 C Uani 0.1205(5) 0.3023(4) 0.1448(6) 1.000 0.0416(19) d . . .
C8_1 C Uani -0.1555(10) 0.0762(10) 0.2560(12) 0.500 0.040(4) d DUP A -1
C9 C Uani 0.2735(4) 0.1983(4) 0.3303(6) 1.000 0.0399(19) d . . .
C9_1 C Uani -0.2534(11) 0.1524(8) -0.0068(16) 0.500 0.044(4) d DUP A -1
C10 C Uani 0.2335(4) 0.1079(4) 0.5011(6) 1.000 0.0381(17) d . . .
C10_1 C Uani -0.3344(6) 0.0163(8) -0.2082(8) 0.500 0.035(4) d DUP A -1
H6A_1 H Uiso -0.31930 -0.14333 -0.14538 0.500 0.0530 c RUP A -1
H6B_1 H Uiso -0.30172 -0.17250 -0.01565 0.500 0.0530 c RUP A -1
H6C_1 H Uiso -0.22977 -0.17106 -0.03951 0.500 0.0530 c RUP A -1
H7A_1 H Uiso -0.20519 -0.11200 0.25534 0.500 0.0610 c RUP A -1
H7B_1 H Uiso -0.11590 -0.08874 0.29061 0.500 0.0610 c RUP A -1
H7C_1 H Uiso -0.16455 -0.15688 0.19392 0.500 0.0610 c RUP A -1
H6A H Uiso -0.00123 0.17567 0.38022 1.000 0.0640 c RU . .
H6B H Uiso 0.08334 0.17738 0.51157 1.000 0.0640 c RU . .
H6C H Uiso 0.05567 0.10057 0.42935 1.000 0.0640 c RU . .
H8A_1 H Uiso -0.13468 0.12475 0.24436 0.500 0.0610 c RUP A -1
H7A H Uiso -0.01566 0.32351 0.16050 1.000 0.0620 c RU . .
H7B H Uiso -0.02397 0.29721 0.27169 1.000 0.0620 c RU . .
H7C H Uiso -0.05777 0.24271 0.15349 1.000 0.0620 c RU . .
H8B_1 H Uiso -0.10988 0.04499 0.31907 0.500 0.0610 c RUP A -1
H8A H Uiso 0.13130 0.27249 0.09079 1.000 0.0630 c RU . .
H8B H Uiso 0.16091 0.34372 0.18469 1.000 0.0630 c RU . .
H8C H Uiso 0.06584 0.32483 0.09580 1.000 0.0630 c RU . .
H8C_1 H Uiso -0.19270 0.08756 0.28238 0.500 0.0610 c RUP A -1
H9A H Uiso 0.28805 0.14420 0.32972 1.000 0.0600 c RU . .
H9B H Uiso 0.31592 0.22293 0.40727 1.000 0.0600 c RU . .
H9C H Uiso 0.26861 0.22553 0.26010 1.000 0.0600 c RU . .
H9A_1 H Uiso -0.22989 0.16554 -0.05471 0.500 0.0660 c RUP A -1
H10A H Uiso 0.20350 0.07794 0.52810 1.000 0.0570 c RU . .
H10B H Uiso 0.27623 0.13810 0.57064 1.000 0.0570 c RU . .
H10C H Uiso 0.25828 0.07267 0.47139 1.000 0.0570 c RU . .
H9B_1 H Uiso -0.22435 0.18048 0.07168 0.500 0.0660 c RUP A -1
H9C_1 H Uiso -0.31107 0.16690 -0.05348 0.500 0.0660 c RUP A -1
H10A_1 H Uiso -0.30087 0.01695 -0.24303 0.500 0.0530 c RUP A -1
H10B_1 H Uiso -0.36476 0.06496 -0.22805 0.500 0.0530 c RUP A -1
H10C_1 H Uiso -0.37279 -0.02703 -0.24329 0.500 0.0530 c RUP A -1


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu5 0.718(3) . . yes
Cu1 Al1 2.579(2) . . yes
Cu1 Al2 2.555(3) . . yes
Cu1 Al1 2.579(2) . 4_555 yes
Cu2 Cu6 0.716(3) . . yes
Cu2 Al2 2.552(3) . . yes
Cu2 Al1 2.588(2) . 3_555 yes
Cu2 Al1 2.587(2) . 4_555 yes
Cu3 Cu4 0.736(4) . . yes
Cu3 Al1 2.571(2) . . yes
Cu3 Al2 2.571(3) . 2_555 yes
Cu3 Al1 2.571(2) . 4_555 yes
Cu4 Cu5 1.899(4) . . yes
Cu4 Al1 2.506(2) . . yes
Cu4 Cu6 1.908(2) . 2_555 yes
Cu4 Al2 2.492(4) . 2_555 yes
Cu4 Cu6 1.908(2) . 3_555 yes
Cu4 Al1 2.506(2) . 4_555 yes
Cu5 Cu6 1.927(2) . . yes
Cu5 Al1 2.508(2) . . yes
Cu5 Al2 2.481(4) . . yes
Cu5 Cu6 1.927(2) . 4_555 yes
Cu5 Al1 2.508(2) . 4_555 yes
Cu6 Al2 2.480(3) . . yes
Cu6 Al1 2.510(2) . 3_555 yes
Cu6 Al1 2.522(2) . 4_555 yes
Al1 C1 2.266(6) . . yes
Al1 C2 2.278(6) . . yes
Al1 C3 2.269(6) . . yes
Al1 C4 2.281(6) . . yes
Al1 C5 2.278(6) . . yes
Al2 C1_1 2.267(9) . . yes
Al2 C2_1 2.249(15) . . yes
Al2 C3_1 2.270(16) . . yes
Al2 C4_1 2.279(15) . . yes
Al2 C5_1 2.313(16) . . yes
Al2 C1_1 2.267(9) . 4_555 yes
Al2 C2_1 2.249(15) . 4_555 yes
Al2 C3_1 2.270(16) . 4_555 yes
Al2 C4_1 2.279(15) . 4_555 yes
Al2 C5_1 2.313(16) . 4_555 yes
C1 C2 1.412(8) . . no
C1 C3 1.425(9) . . no
C1 C9 1.507(11) . . no
C1_1 C2_1 1.411(17) . . no
C1_1 C5_1 1.405(17) . . no
C1_1 C10_1 1.507(12) . . no
C2 C5 1.413(9) . . no
C2 C10 1.509(9) . . no
C2_1 C3_1 1.423(16) . . no
C2_1 C9_1 1.50(2) . . no
C3 C4 1.415(12) . . no
C3 C8 1.490(10) . . no
C3_1 C4_1 1.419(17) . . no
C3_1 C8_1 1.501(18) . . no
C4 C5 1.437(8) . . no
C4 C7 1.492(11) . . no
C4_1 C5_1 1.415(15) . . no
C4_1 C7_1 1.503(19) . . no
C5 C6 1.488(11) . . no
C5_1 C6_1 1.493(18) . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C6_1 H6A_1 0.9800 . . no
C6_1 H6B_1 0.9800 . . no
C6_1 H6C_1 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C7_1 H7A_1 0.9800 . . no
C7_1 H7B_1 0.9800 . . no
C7_1 H7C_1 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C8_1 H8A_1 0.9800 . . no
C8_1 H8B_1 0.9800 . . no
C8_1 H8C_1 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C9_1 H9A_1 0.9800 . . no
C9_1 H9B_1 0.9800 . . no
C9_1 H9C_1 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C10_1 H10A_1 0.9800 . . no
C10_1 H10B_1 0.9800 . . no
C10_1 H10C_1 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu5 Cu1 Al1 76.33(15) . . . yes
Cu5 Cu1 Al2 76.0(3) . . . yes
Cu5 Cu1 Al1 76.33(15) . . 4_555 yes
Al1 Cu1 Al2 114.54(7) . . . yes
Al1 Cu1 Al1 114.46(11) . . 4_555 yes
Al1 Cu1 Al2 114.54(7) 4_555 . . yes
Cu6 Cu2 Al2 76.1(2) . . . yes
Cu6 Cu2 Al1 75.81(17) . . 3_555 yes
Cu6 Cu2 Al1 76.76(18) . . 4_555 yes
Al1 Cu2 Al2 114.43(8) 3_555 . . yes
Al1 Cu2 Al2 114.32(8) 4_555 . . yes
Al1 Cu2 Al1 114.77(9) 3_555 . 4_555 yes
Cu4 Cu3 Al1 76.64(18) . . . yes
Cu4 Cu3 Al2 75.6(3) . . 2_555 yes
Cu4 Cu3 Al1 76.64(18) . . 4_555 yes
Al1 Cu3 Al2 114.36(6) . . 2_555 yes
Al1 Cu3 Al1 114.99(13) . . 4_555 yes
Al1 Cu3 Al2 114.36(6) 4_555 . 2_555 yes
Cu3 Cu4 Cu5 124.6(3) . . . yes
Cu3 Cu4 Al1 86.76(16) . . . yes
Cu3 Cu4 Cu6 124.7(2) . . 2_555 yes
Cu3 Cu4 Al2 87.8(3) . . 2_555 yes
Cu3 Cu4 Cu6 124.7(2) . . 3_555 yes
Cu3 Cu4 Al1 86.76(16) . . 4_555 yes
Cu5 Cu4 Al1 67.81(9) . . . yes
Cu5 Cu4 Cu6 90.89(14) . . 2_555 yes
Cu5 Cu4 Al2 147.63(15) . . 2_555 yes
Cu5 Cu4 Cu6 90.89(14) . . 3_555 yes
Cu5 Cu4 Al1 67.81(9) . . 4_555 yes
Cu6 Cu4 Al1 148.52(16) 2_555 . . yes
Al1 Cu4 Al2 119.69(8) . . 2_555 yes
Cu6 Cu4 Al1 67.76(7) 3_555 . . yes
Al1 Cu4 Al1 119.85(12) . . 4_555 yes
Cu6 Cu4 Al2 67.09(10) 2_555 . 2_555 yes
Cu6 Cu4 Cu6 90.70(12) 2_555 . 3_555 yes
Cu6 Cu4 Al1 67.76(7) 2_555 . 4_555 yes
Cu6 Cu4 Al2 67.09(10) 3_555 . 2_555 yes
Al1 Cu4 Al2 119.69(8) 4_555 . 2_555 yes
Cu6 Cu4 Al1 148.52(16) 3_555 . 4_555 yes
Cu1 Cu5 Cu4 126.0(3) . . . yes
Cu1 Cu5 Cu6 125.28(18) . . . yes
Cu1 Cu5 Al1 87.52(15) . . . yes
Cu1 Cu5 Al2 87.7(3) . . . yes
Cu1 Cu5 Cu6 125.28(18) . . 4_555 yes
Cu1 Cu5 Al1 87.52(15) . . 4_555 yes
Cu4 Cu5 Cu6 89.72(12) . . . yes
Cu4 Cu5 Al1 67.68(8) . . . yes
Cu4 Cu5 Al2 146.37(14) . . . yes
Cu4 Cu5 Cu6 89.72(12) . . 4_555 yes
Cu4 Cu5 Al1 67.68(8) . . 4_555 yes
Cu6 Cu5 Al1 147.20(13) . . . yes
Cu6 Cu5 Al2 67.09(9) . . . yes
Cu6 Cu5 Cu6 89.53(11) . . 4_555 yes
Cu6 Cu5 Al1 67.84(7) . . 4_555 yes
Al1 Cu5 Al2 119.90(7) . . . yes
Cu6 Cu5 Al1 67.84(7) 4_555 . . yes
Al1 Cu5 Al1 119.67(11) . . 4_555 yes
Cu6 Cu5 Al2 67.09(9) 4_555 . . yes
Al1 Cu5 Al2 119.90(7) 4_555 . . yes
Cu6 Cu5 Al1 147.20(13) 4_555 . 4_555 yes
Cu2 Cu6 Cu5 124.51(19) . . . yes
Cu2 Cu6 Al2 87.7(2) . . . yes
Cu2 Cu6 Al1 88.14(17) . . 3_555 yes
Cu2 Cu6 Al1 87.21(18) . . 4_555 yes
Cu5 Cu6 Al2 67.18(10) . . . yes
Cu5 Cu6 Al1 147.35(12) . . 3_555 yes
Cu5 Cu6 Al1 67.09(8) . . 4_555 yes
Al1 Cu6 Al2 120.01(9) 3_555 . . yes
Al1 Cu6 Al2 119.42(8) 4_555 . . yes
Al1 Cu6 Al1 120.07(9) 3_555 . 4_555 yes
Cu1 Al1 Cu3 64.25(9) . . . yes
Cu1 Al1 Cu4 56.12(9) . . . yes
Cu1 Al1 Cu5 16.15(7) . . . yes
Cu1 Al1 C1 144.92(16) . . . yes
Cu1 Al1 C2 110.99(16) . . . yes
Cu1 Al1 C3 159.0(2) . . . yes
Cu1 Al1 C4 122.9(2) . . . yes
Cu1 Al1 C5 100.75(17) . . . yes
Cu1 Al1 Cu2 97.65(8) . . 3_555 yes
Cu1 Al1 Cu6 81.60(8) . . 3_555 yes
Cu1 Al1 Cu2 64.26(7) . . 4_555 yes
Cu1 Al1 Cu6 56.49(7) . . 4_555 yes
Cu3 Al1 Cu4 16.60(9) . . . yes
Cu3 Al1 Cu5 56.25(9) . . . yes
Cu3 Al1 C1 106.36(18) . . . yes
Cu3 Al1 C2 106.36(17) . . . yes
Cu3 Al1 C3 135.3(2) . . . yes
Cu3 Al1 C4 166.4(2) . . . yes
Cu3 Al1 C5 134.75(16) . . . yes
Cu2 Al1 Cu3 64.44(7) 3_555 . . yes
Cu3 Al1 Cu6 56.47(7) . . 3_555 yes
Cu2 Al1 Cu3 97.59(8) 4_555 . . yes
Cu3 Al1 Cu6 81.55(8) . . 4_555 yes
Cu4 Al1 Cu5 44.52(10) . . . yes
Cu4 Al1 C1 121.80(19) . . . yes
Cu4 Al1 C2 122.10(17) . . . yes
Cu4 Al1 C3 144.8(2) . . . yes
Cu4 Al1 C4 177.00(19) . . . yes
Cu4 Al1 C5 145.14(16) . . . yes
Cu2 Al1 Cu4 56.24(7) 3_555 . . yes
Cu4 Al1 Cu6 44.72(7) . . 3_555 yes
Cu2 Al1 Cu4 80.99(9) 4_555 . . yes
Cu4 Al1 Cu6 64.95(9) . . 4_555 yes
Cu5 Al1 C1 154.87(16) . . . yes
Cu5 Al1 C2 125.43(16) . . . yes
Cu5 Al1 C3 167.4(2) . . . yes
Cu5 Al1 C4 133.8(2) . . . yes
Cu5 Al1 C5 116.57(18) . . . yes
Cu2 Al1 Cu5 81.50(8) 3_555 . . yes
Cu5 Al1 Cu6 65.45(8) . . 3_555 yes
Cu2 Al1 Cu5 56.33(7) 4_555 . . yes
Cu5 Al1 Cu6 45.06(7) . . 4_555 yes
C1 Al1 C2 36.2(2) . . . yes
C1 Al1 C3 36.6(2) . . . yes
C1 Al1 C4 60.8(3) . . . yes
C1 Al1 C5 60.5(2) . . . yes
Cu2 Al1 C1 108.55(17) 3_555 . . yes
Cu6 Al1 C1 123.06(18) 3_555 . . yes
Cu2 Al1 C1 148.79(16) 4_555 . . yes
Cu6 Al1 C1 158.58(16) 4_555 . . yes
C2 Al1 C3 60.71(19) . . . yes
C2 Al1 C4 60.8(2) . . . yes
C2 Al1 C5 36.1(2) . . . yes
Cu2 Al1 C2 142.52(19) 3_555 . . yes
Cu6 Al1 C2 153.1(2) 3_555 . . yes
Cu2 Al1 C2 150.40(19) 4_555 . . yes
Cu6 Al1 C2 161.3(2) 4_555 . . yes
C3 Al1 C4 36.3(3) . . . yes
C3 Al1 C5 60.7(2) . . . yes
Cu2 Al1 C3 98.97(17) 3_555 . . yes
Cu6 Al1 C3 114.60(17) 3_555 . . yes
Cu2 Al1 C3 112.42(18) 4_555 . . yes
Cu6 Al1 C3 125.24(17) 4_555 . . yes
C4 Al1 C5 36.76(19) . . . yes
Cu2 Al1 C4 122.10(16) 3_555 . . yes
Cu6 Al1 C4 133.04(16) 3_555 . . yes
Cu2 Al1 C4 96.04(19) 4_555 . . yes
Cu6 Al1 C4 112.07(19) 4_555 . . yes
Cu2 Al1 C5 158.32(16) 3_555 . . yes
Cu6 Al1 C5 168.45(17) 3_555 . . yes
Cu2 Al1 C5 114.33(19) 4_555 . . yes
Cu6 Al1 C5 127.51(19) 4_555 . . yes
Cu2 Al1 Cu6 16.05(6) 3_555 . 3_555 yes
Cu2 Al1 Cu2 64.24(7) 3_555 . 4_555 yes
Cu2 Al1 Cu6 56.20(7) 3_555 . 4_555 yes
Cu2 Al1 Cu6 56.33(7) 4_555 . 3_555 yes
Cu6 Al1 Cu6 44.85(7) 3_555 . 4_555 yes
Cu2 Al1 Cu6 16.04(6) 4_555 . 4_555 yes
Cu1 Al2 Cu2 65.09(7) . . . yes
Cu1 Al2 Cu5 16.31(8) . . . yes
Cu1 Al2 Cu6 57.29(7) . . . yes
Cu1 Al2 C1_1 165.0(2) . . . yes
Cu1 Al2 C2_1 131.4(3) . . . yes
Cu1 Al2 C3_1 104.5(3) . . . yes
Cu1 Al2 C4_1 107.7(3) . . . yes
Cu1 Al2 C5_1 138.3(3) . . . yes
Cu1 Al2 Cu3 98.94(12) . . 2_555 yes
Cu1 Al2 Cu4 82.32(11) . . 2_555 yes
Cu1 Al2 Cu2 65.09(7) . . 4_555 yes
Cu1 Al2 Cu6 57.29(7) . . 4_555 yes
Cu1 Al2 C1_1 165.0(2) . . 4_555 yes
Cu1 Al2 C2_1 131.4(3) . . 4_555 yes
Cu1 Al2 C3_1 104.5(3) . . 4_555 yes
Cu1 Al2 C4_1 107.7(3) . . 4_555 yes
Cu1 Al2 C5_1 138.3(3) . . 4_555 yes
Cu2 Al2 Cu5 57.09(7) . . . yes
Cu2 Al2 Cu6 16.27(6) . . . yes
Cu2 Al2 C1_1 125.0(3) . . . yes
Cu2 Al2 C2_1 160.1(4) . . . yes
Cu2 Al2 C3_1 139.1(3) . . . yes
Cu2 Al2 C4_1 106.2(3) . . . yes
Cu2 Al2 C5_1 100.4(3) . . . yes
Cu2 Al2 Cu3 64.94(7) . . 2_555 yes
Cu2 Al2 Cu4 56.84(6) . . 2_555 yes
Cu2 Al2 Cu2 98.91(10) . . 4_555 yes
Cu2 Al2 Cu6 82.64(10) . . 4_555 yes
Cu2 Al2 C1_1 119.4(3) . . 4_555 yes
Cu2 Al2 C2_1 98.9(4) . . 4_555 yes
Cu2 Al2 C3_1 112.5(3) . . 4_555 yes
Cu2 Al2 C4_1 147.7(3) . . 4_555 yes
Cu2 Al2 C5_1 155.1(3) . . 4_555 yes
Cu5 Al2 Cu6 45.72(7) . . . yes
Cu5 Al2 C1_1 176.5(3) . . . yes
Cu5 Al2 C2_1 142.0(3) . . . yes
Cu5 Al2 C3_1 120.2(3) . . . yes
Cu5 Al2 C4_1 122.5(3) . . . yes
Cu5 Al2 C5_1 147.9(3) . . . yes
Cu3 Al2 Cu5 82.63(11) 2_555 . . yes
Cu4 Al2 Cu5 66.01(10) 2_555 . . yes
Cu2 Al2 Cu5 57.09(7) 4_555 . . yes
Cu5 Al2 Cu6 45.72(7) . . 4_555 yes
Cu5 Al2 C1_1 176.5(3) . . 4_555 yes
Cu5 Al2 C2_1 142.0(3) . . 4_555 yes
Cu5 Al2 C3_1 120.2(3) . . 4_555 yes
Cu5 Al2 C4_1 122.5(3) . . 4_555 yes
Cu5 Al2 C5_1 147.9(3) . . 4_555 yes
Cu6 Al2 C1_1 135.5(3) . . . yes
Cu6 Al2 C2_1 171.0(3) . . . yes
Cu6 Al2 C3_1 150.3(3) . . . yes
Cu6 Al2 C4_1 121.4(3) . . . yes
Cu6 Al2 C5_1 116.0(3) . . . yes
Cu3 Al2 Cu6 56.82(8) 2_555 . . yes
Cu4 Al2 Cu6 45.13(7) 2_555 . . yes
Cu2 Al2 Cu6 82.64(10) 4_555 . . yes
Cu6 Al2 Cu6 66.37(9) . . 4_555 yes
Cu6 Al2 C1_1 130.8(3) . . 4_555 yes
Cu6 Al2 C2_1 115.0(4) . . 4_555 yes
Cu6 Al2 C3_1 126.8(3) . . 4_555 yes
Cu6 Al2 C4_1 158.2(3) . . 4_555 yes
Cu6 Al2 C5_1 163.9(3) . . 4_555 yes
C1_1 Al2 C2_1 36.4(4) . . . yes
C1_1 Al2 C3_1 60.5(4) . . . yes
C1_1 Al2 C4_1 60.4(4) . . . yes
C1_1 Al2 C5_1 35.7(4) . . . yes
Cu3 Al2 C1_1 95.7(2) 2_555 . . yes
Cu4 Al2 C1_1 112.3(2) 2_555 . . yes
Cu2 Al2 C1_1 119.4(3) 4_555 . . yes
Cu6 Al2 C1_1 130.8(3) 4_555 . . yes
C1_1 Al2 C1_1 6.3(5) . . 4_555 yes
C1_1 Al2 C2_1 41.6(5) . . 4_555 yes
C1_1 Al2 C3_1 62.3(4) . . 4_555 yes
C1_1 Al2 C4_1 57.6(4) . . 4_555 yes
C1_1 Al2 C5_1 30.2(4) . . 4_555 yes
C2_1 Al2 C3_1 36.7(4) . . . yes
C2_1 Al2 C4_1 61.0(5) . . . yes
C2_1 Al2 C5_1 60.1(5) . . . yes
Cu3 Al2 C2_1 115.7(3) 2_555 . . yes
Cu4 Al2 C2_1 128.8(3) 2_555 . . yes
Cu2 Al2 C2_1 98.9(4) 4_555 . . yes
Cu6 Al2 C2_1 115.0(4) 4_555 . . yes
C1_1 Al2 C2_1 41.6(5) 4_555 . . yes
C2_1 Al2 C2_1 62.2(5) . . 4_555 yes
C2_1 Al2 C3_1 56.8(5) . . 4_555 yes
C2_1 Al2 C4_1 29.6(4) . . 4_555 yes
C2_1 Al2 C5_1 7.1(4) . . 4_555 yes
C3_1 Al2 C4_1 36.4(4) . . . yes
C3_1 Al2 C5_1 59.8(5) . . . yes
Cu3 Al2 C3_1 152.4(3) 2_555 . . yes
Cu4 Al2 C3_1 164.0(3) 2_555 . . yes
Cu2 Al2 C3_1 112.5(3) 4_555 . . yes
Cu6 Al2 C3_1 126.8(3) 4_555 . . yes
C1_1 Al2 C3_1 62.3(4) 4_555 . . yes
C2_1 Al2 C3_1 56.8(5) 4_555 . . yes
C3_1 Al2 C3_1 28.5(4) . . 4_555 yes
C3_1 Al2 C4_1 8.6(4) . . 4_555 yes
C3_1 Al2 C5_1 42.5(4) . . 4_555 yes
C4_1 Al2 C5_1 35.9(4) . . . yes
Cu3 Al2 C4_1 145.0(3) 2_555 . . yes
Cu4 Al2 C4_1 155.5(3) 2_555 . . yes
Cu2 Al2 C4_1 147.7(3) 4_555 . . yes
Cu6 Al2 C4_1 158.2(3) 4_555 . . yes
C1_1 Al2 C4_1 57.6(4) 4_555 . . yes
C2_1 Al2 C4_1 29.6(4) 4_555 . . yes
C3_1 Al2 C4_1 8.6(4) 4_555 . . yes
C4_1 Al2 C4_1 43.8(5) . . 4_555 yes
C4_1 Al2 C5_1 63.0(5) . . 4_555 yes
Cu3 Al2 C5_1 109.9(3) 2_555 . . yes
Cu4 Al2 C5_1 123.9(3) 2_555 . . yes
Cu2 Al2 C5_1 155.1(3) 4_555 . . yes
Cu6 Al2 C5_1 163.9(3) 4_555 . . yes
C1_1 Al2 C5_1 30.2(4) 4_555 . . yes
C2_1 Al2 C5_1 7.1(4) 4_555 . . yes
C3_1 Al2 C5_1 42.5(4) 4_555 . . yes
C4_1 Al2 C5_1 63.0(5) 4_555 . . yes
C5_1 Al2 C5_1 57.1(5) . . 4_555 yes
Cu3 Al2 Cu4 16.62(9) 2_555 . 2_555 yes
Cu2 Al2 Cu3 64.94(7) 4_555 . 2_555 yes
Cu3 Al2 Cu6 56.82(8) 2_555 . 4_555 yes
Cu3 Al2 C1_1 95.7(2) 2_555 . 4_555 yes
Cu3 Al2 C2_1 115.7(3) 2_555 . 4_555 yes
Cu3 Al2 C3_1 152.4(3) 2_555 . 4_555 yes
Cu3 Al2 C4_1 145.0(3) 2_555 . 4_555 yes
Cu3 Al2 C5_1 109.9(3) 2_555 . 4_555 yes
Cu2 Al2 Cu4 56.84(6) 4_555 . 2_555 yes
Cu4 Al2 Cu6 45.13(7) 2_555 . 4_555 yes
Cu4 Al2 C1_1 112.3(2) 2_555 . 4_555 yes
Cu4 Al2 C2_1 128.8(3) 2_555 . 4_555 yes
Cu4 Al2 C3_1 164.0(3) 2_555 . 4_555 yes
Cu4 Al2 C4_1 155.5(3) 2_555 . 4_555 yes
Cu4 Al2 C5_1 123.9(3) 2_555 . 4_555 yes
Cu2 Al2 Cu6 16.27(6) 4_555 . 4_555 yes
Cu2 Al2 C1_1 125.0(3) 4_555 . 4_555 yes
Cu2 Al2 C2_1 160.1(4) 4_555 . 4_555 yes
Cu2 Al2 C3_1 139.1(3) 4_555 . 4_555 yes
Cu2 Al2 C4_1 106.2(3) 4_555 . 4_555 yes
Cu2 Al2 C5_1 100.4(3) 4_555 . 4_555 yes
Cu6 Al2 C1_1 135.5(3) 4_555 . 4_555 yes
Cu6 Al2 C2_1 171.0(3) 4_555 . 4_555 yes
Cu6 Al2 C3_1 150.3(3) 4_555 . 4_555 yes
Cu6 Al2 C4_1 121.4(3) 4_555 . 4_555 yes
Cu6 Al2 C5_1 116.0(3) 4_555 . 4_555 yes
C1_1 Al2 C2_1 36.4(4) 4_555 . 4_555 yes
C1_1 Al2 C3_1 60.5(4) 4_555 . 4_555 yes
C1_1 Al2 C4_1 60.4(4) 4_555 . 4_555 yes
C1_1 Al2 C5_1 35.7(4) 4_555 . 4_555 yes
C2_1 Al2 C3_1 36.7(4) 4_555 . 4_555 yes
C2_1 Al2 C4_1 61.0(5) 4_555 . 4_555 yes
C2_1 Al2 C5_1 60.1(5) 4_555 . 4_555 yes
C3_1 Al2 C4_1 36.4(4) 4_555 . 4_555 yes
C3_1 Al2 C5_1 59.8(5) 4_555 . 4_555 yes
C4_1 Al2 C5_1 35.9(4) 4_555 . 4_555 yes
Al1 C1 C2 72.4(3) . . . yes
Al1 C1 C3 71.8(3) . . . yes
Al1 C1 C9 125.8(4) . . . yes
C2 C1 C3 108.2(6) . . . no
C2 C1 C9 124.8(5) . . . no
C3 C1 C9 126.8(6) . . . no
Al2 C1_1 C2_1 71.1(7) . . . yes
Al2 C1_1 C5_1 73.9(8) . . . yes
Al2 C1_1 C10_1 122.0(7) . . . yes
C2_1 C1_1 C5_1 108.5(8) . . . no
C2_1 C1_1 C10_1 126.7(12) . . . no
C5_1 C1_1 C10_1 124.8(11) . . . no
Al1 C2 C1 71.4(3) . . . yes
Al1 C2 C5 71.9(3) . . . yes
Al1 C2 C10 124.9(4) . . . yes
C1 C2 C5 108.2(5) . . . no
C1 C2 C10 124.9(6) . . . no
C5 C2 C10 126.8(6) . . . no
Al2 C2_1 C1_1 72.5(7) . . . yes
Al2 C2_1 C3_1 72.4(9) . . . yes
Al2 C2_1 C9_1 120.5(13) . . . yes
C1_1 C2_1 C3_1 107.6(11) . . . no
C1_1 C2_1 C9_1 127.1(11) . . . no
C3_1 C2_1 C9_1 125.3(12) . . . no
Al1 C3 C1 71.6(3) . . . yes
Al1 C3 C4 72.3(3) . . . yes
Al1 C3 C8 121.9(4) . . . yes
C1 C3 C4 108.2(5) . . . no
C1 C3 C8 125.0(8) . . . no
C4 C3 C8 126.8(7) . . . no
Al2 C3_1 C2_1 70.9(8) . . . yes
Al2 C3_1 C4_1 72.2(9) . . . yes
Al2 C3_1 C8_1 123.1(12) . . . yes
C2_1 C3_1 C4_1 107.9(10) . . . no
C2_1 C3_1 C8_1 124.5(12) . . . no
C4_1 C3_1 C8_1 127.5(11) . . . no
Al1 C4 C3 71.4(3) . . . yes
Al1 C4 C5 71.5(3) . . . yes
Al1 C4 C7 122.4(4) . . . yes
C3 C4 C5 107.3(6) . . . no
C3 C4 C7 126.9(5) . . . no
C5 C4 C7 125.8(7) . . . no
Al2 C4_1 C3_1 71.5(9) . . . yes
Al2 C4_1 C5_1 73.4(9) . . . yes
Al2 C4_1 C7_1 125.4(12) . . . yes
C3_1 C4_1 C5_1 107.6(10) . . . no
C3_1 C4_1 C7_1 124.4(10) . . . no
C5_1 C4_1 C7_1 127.8(12) . . . no
Al1 C5 C2 72.0(3) . . . yes
Al1 C5 C4 71.7(3) . . . yes
Al1 C5 C6 123.0(4) . . . yes
C2 C5 C4 108.2(6) . . . no
C2 C5 C6 126.1(5) . . . no
C4 C5 C6 125.7(6) . . . no
Al2 C5_1 C1_1 70.4(7) . . . yes
Al2 C5_1 C4_1 70.8(9) . . . yes
Al2 C5_1 C6_1 123.1(12) . . . yes
C1_1 C5_1 C4_1 108.4(10) . . . no
C1_1 C5_1 C6_1 130.4(10) . . . no
C4_1 C5_1 C6_1 121.2(11) . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C5 C6 H6C 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C5_1 C6_1 H6A_1 110.00 . . . no
C5_1 C6_1 H6B_1 109.00 . . . no
C5_1 C6_1 H6C_1 110.00 . . . no
H6A_1 C6_1 H6B_1 109.00 . . . no
H6A_1 C6_1 H6C_1 109.00 . . . no
H6B_1 C6_1 H6C_1 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 110.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C4_1 C7_1 H7A_1 109.00 . . . no
C4_1 C7_1 H7B_1 109.00 . . . no
C4_1 C7_1 H7C_1 109.00 . . . no
H7A_1 C7_1 H7B_1 109.00 . . . no
H7A_1 C7_1 H7C_1 110.00 . . . no
H7B_1 C7_1 H7C_1 109.00 . . . no
C3 C8 H8A 109.00 . . . no
C3 C8 H8B 110.00 . . . no
C3 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C3_1 C8_1 H8A_1 109.00 . . . no
C3_1 C8_1 H8B_1 109.00 . . . no
C3_1 C8_1 H8C_1 109.00 . . . no
H8A_1 C8_1 H8B_1 109.00 . . . no
H8A_1 C8_1 H8C_1 109.00 . . . no
H8B_1 C8_1 H8C_1 110.00 . . . no
C1 C9 H9A 109.00 . . . no
C1 C9 H9B 109.00 . . . no
C1 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C2_1 C9_1 H9A_1 109.00 . . . no
C2_1 C9_1 H9B_1 109.00 . . . no
C2_1 C9_1 H9C_1 109.00 . . . no
H9A_1 C9_1 H9B_1 109.00 . . . no
H9A_1 C9_1 H9C_1 109.00 . . . no
H9B_1 C9_1 H9C_1 110.00 . . . no
C2 C10 H10A 109.00 . . . no
C2 C10 H10B 109.00 . . . no
C2 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
C1_1 C10_1 H10A_1 110.00 . . . no
C1_1 C10_1 H10B_1 109.00 . . . no
C1_1 C10_1 H10C_1 109.00 . . . no
H10A_1 C10_1 H10B_1 109.00 . . . no
H10A_1 C10_1 H10C_1 110.00 . . . no
H10B_1 C10_1 H10C_1 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Cu1 Cu5 Cu4 59.93(6) . . . . no
Al1 Cu1 Cu5 Cu6 -179.7(3) . . . . no
Al1 Cu1 Cu5 Al2 -120.07(6) . . . . no
Al1 Cu1 Cu5 Cu6 -60.5(2) . . . 4_555 no
Al1 Cu1 Cu5 Al1 119.85(10) . . . 4_555 no
Al2 Cu1 Cu5 Cu4 -180.00(1) . . . . no
Al2 Cu1 Cu5 Cu6 -59.6(2) . . . . no
Al2 Cu1 Cu5 Al1 120.07(6) . . . . no
Al1 Cu1 Cu5 Cu6 60.5(2) 4_555 . . . no
Al1 Cu1 Cu5 Al1 -119.85(10) 4_555 . . . no
Cu5 Cu1 Al1 Cu3 -56.5(2) . . . . no
Cu5 Cu1 Al1 Cu4 -39.8(2) . . . . no
Cu5 Cu1 Al1 C1 -138.3(4) . . . . no
Cu5 Cu1 Al1 C2 -155.1(3) . . . . no
Cu5 Cu1 Al1 C3 142.5(5) . . . . no
Cu5 Cu1 Al1 C4 136.8(3) . . . . no
Cu5 Cu1 Al1 C5 168.8(3) . . . . no
Cu5 Cu1 Al1 Cu2 0.3(3) . . . 3_555 no
Cu5 Cu1 Al1 Cu6 0.2(2) . . . 3_555 no
Cu5 Cu1 Al1 Cu2 56.8(2) . . . 4_555 no
Cu5 Cu1 Al1 Cu6 40.6(2) . . . 4_555 no
Al2 Cu1 Al1 Cu3 -123.87(12) . . . . no
Al2 Cu1 Al1 Cu4 -107.14(12) . . . . no
Al2 Cu1 Al1 Cu5 -67.4(2) . . . . no
Al2 Cu1 Al1 C1 154.3(3) . . . . no
Al2 Cu1 Al1 C2 137.5(2) . . . . no
Al2 Cu1 Al1 C3 75.1(5) . . . . no
Al2 Cu1 Al1 C4 69.4(2) . . . . no
Al2 Cu1 Al1 C5 101.38(19) . . . . no
Al2 Cu1 Al1 Cu2 -67.10(12) . . . 3_555 no
Al2 Cu1 Al1 Cu6 -67.15(11) . . . 3_555 no
Al2 Cu1 Al1 Cu2 -10.58(10) . . . 4_555 no
Al2 Cu1 Al1 Cu6 -26.76(10) . . . 4_555 no
Al1 Cu1 Al1 Cu3 11.31(9) 4_555 . . . no
Al1 Cu1 Al1 Cu4 28.03(9) 4_555 . . . no
Al1 Cu1 Al1 Cu5 67.8(2) 4_555 . . . no
Al1 Cu1 Al1 C1 -70.5(3) 4_555 . . . no
Al1 Cu1 Al1 C2 -87.3(2) 4_555 . . . no
Al1 Cu1 Al1 C3 -149.7(5) 4_555 . . . no
Al1 Cu1 Al1 C4 -155.38(19) 4_555 . . . no
Al1 Cu1 Al1 C5 -123.44(18) 4_555 . . . no
Cu5 Cu1 Al2 Cu2 56.92(5) . . . . no
Cu5 Cu1 Al2 Cu6 40.58(6) . . . . no
Cu5 Cu1 Al2 C2_1 -136.5(5) . . . . no
Cu5 Cu1 Al2 C3_1 -165.3(3) . . . . no
Cu5 Cu1 Al2 C4_1 157.0(3) . . . . no
Cu5 Cu1 Al2 C5_1 134.1(5) . . . . no
Al1 Cu1 Al2 Cu2 124.49(11) . . . . no
Al1 Cu1 Al2 Cu5 67.57(9) . . . . no
Al1 Cu1 Al2 Cu6 108.15(12) . . . . no
Al1 Cu1 Al2 C2_1 -68.9(5) . . . . no
Al1 Cu1 Al2 C3_1 -97.7(3) . . . . no
Al1 Cu1 Al2 C4_1 -135.5(3) . . . . no
Al1 Cu1 Al2 C5_1 -158.4(5) . . . . no
Al1 Cu1 Al2 Cu2 10.66(9) . . . 4_555 no
Al1 Cu1 Al2 Cu6 26.99(9) . . . 4_555 no
Al1 Cu1 Al2 C2_1 -156.0(5) . . . 4_555 no
Al1 Cu1 Al2 C3_1 -127.2(3) . . . 4_555 no
Al1 Cu1 Al2 C4_1 -89.4(3) . . . 4_555 no
Al1 Cu1 Al2 C5_1 -66.5(5) . . . 4_555 no
Al1 Cu1 Al2 Cu2 -10.66(9) 4_555 . . . no
Al1 Cu1 Al2 Cu6 -26.99(9) 4_555 . . . no
Al1 Cu1 Al2 C2_1 156.0(5) 4_555 . . . no
Al1 Cu1 Al2 C3_1 127.2(3) 4_555 . . . no
Al1 Cu1 Al2 C4_1 89.4(3) 4_555 . . . no
Al1 Cu1 Al2 C5_1 66.5(5) 4_555 . . . no
Cu5 Cu1 Al1 Cu2 -56.8(2) . . 4_555 . no
Cu5 Cu1 Al1 Cu6 -40.6(2) . . 4_555 . no
Al1 Cu1 Al1 Cu2 -124.59(11) . . 4_555 . no
Al1 Cu1 Al1 Cu3 -11.31(9) . . 4_555 . no
Al1 Cu1 Al1 Cu4 -28.03(9) . . 4_555 . no
Al1 Cu1 Al1 Cu5 -67.8(2) . . 4_555 . no
Al1 Cu1 Al1 Cu6 -108.41(11) . . 4_555 . no
Al2 Cu1 Al1 Cu2 10.58(10) . . 4_555 . no
Al2 Cu1 Al1 Cu6 26.76(10) . . 4_555 . no
Al2 Cu2 Cu6 Cu5 60.1(2) . . . . no
Al2 Cu2 Cu6 Al1 -120.15(8) . . . 3_555 no
Al2 Cu2 Cu6 Al1 119.62(8) . . . 4_555 no
Al1 Cu2 Cu6 Cu5 -179.8(2) 3_555 . . . no
Al1 Cu2 Cu6 Al2 120.15(8) 3_555 . . . no
Al1 Cu2 Cu6 Al1 -120.23(9) 3_555 . . 4_555 no
Al1 Cu2 Cu6 Cu5 -59.6(2) 4_555 . . . no
Al1 Cu2 Cu6 Al2 -119.62(8) 4_555 . . . no
Al1 Cu2 Cu6 Al1 120.23(9) 4_555 . . 3_555 no
Cu6 Cu2 Al2 Cu1 -57.62(15) . . . . no
Cu6 Cu2 Al2 Cu5 -41.35(15) . . . . no
Cu6 Cu2 Al2 C1_1 135.2(3) . . . . no
Cu6 Cu2 Al2 C3_1 -141.0(6) . . . . no
Cu6 Cu2 Al2 C4_1 -159.9(3) . . . . no
Cu6 Cu2 Al2 C5_1 163.6(3) . . . . no
Cu6 Cu2 Al2 Cu3 56.35(16) . . . 2_555 no
Cu6 Cu2 Al2 Cu4 39.70(16) . . . 2_555 no
Cu6 Cu2 Al2 Cu2 -0.51(16) . . . 4_555 no
Cu6 Cu2 Al2 Cu6 -0.36(15) . . . 4_555 no
Cu6 Cu2 Al2 C1_1 138.5(3) . . . 4_555 no
Cu6 Cu2 Al2 C2_1 170.7(3) . . . 4_555 no
Cu6 Cu2 Al2 C3_1 -153.7(4) . . . 4_555 no
Cu6 Cu2 Al2 C4_1 -141.4(6) . . . 4_555 no
Cu6 Cu2 Al2 C5_1 139.9(8) . . . 4_555 no
Al1 Cu2 Al2 Cu1 -124.67(10) 3_555 . . . no
Al1 Cu2 Al2 Cu5 -108.39(11) 3_555 . . . no
Al1 Cu2 Al2 Cu6 -67.05(16) 3_555 . . . no
Al1 Cu2 Al2 C1_1 68.2(3) 3_555 . . . no
Al1 Cu2 Al2 C3_1 151.9(5) 3_555 . . . no
Al1 Cu2 Al2 C4_1 133.0(3) 3_555 . . . no
Al1 Cu2 Al2 C5_1 96.6(3) 3_555 . . . no
Al1 Cu2 Al2 Cu1 10.60(9) 4_555 . . . no
Al1 Cu2 Al2 Cu5 26.88(9) 4_555 . . . no
Al1 Cu2 Al2 Cu6 68.22(16) 4_555 . . . no
Al1 Cu2 Al2 C1_1 -156.6(3) 4_555 . . . no
Al1 Cu2 Al2 C3_1 -72.8(5) 4_555 . . . no
Al1 Cu2 Al2 C4_1 -91.7(3) 4_555 . . . no
Al1 Cu2 Al2 C5_1 -128.2(3) 4_555 . . . no
Cu6 Cu2 Al1 Cu2 56.7(2) . . 3_555 2_555 no
Cu6 Cu2 Al1 Cu6 40.7(2) . . 3_555 2_555 no
Cu6 Cu2 Al1 C1 -156.2(3) . . 3_555 3_555 no
Cu6 Cu2 Al1 C2 -140.1(3) . . 3_555 3_555 no
Cu6 Cu2 Al1 C3 167.3(3) . . 3_555 3_555 no
Cu6 Cu2 Al1 C4 137.2(3) . . 3_555 3_555 no
Cu6 Cu2 Al1 C5 148.1(5) . . 3_555 3_555 no
Al2 Cu2 Al1 Cu6 67.2(2) . . 3_555 . no
Al1 Cu2 Al1 Cu6 -67.9(2) 4_555 . 3_555 . no
Cu6 Cu2 Al1 Cu1 57.3(2) . . 4_555 . no
Cu6 Cu2 Al1 Cu3 0.7(2) . . 4_555 . no
Cu6 Cu2 Al1 Cu4 0.6(2) . . 4_555 . no
Cu6 Cu2 Al1 Cu5 41.0(2) . . 4_555 . no
Cu6 Cu2 Al1 Cu2 -56.1(2) . . 4_555 2_555 no
Cu6 Cu2 Al1 Cu6 -40.02(19) . . 4_555 2_555 no
Cu6 Cu2 Al1 C1 -139.5(4) . . 4_555 4_555 no
Cu6 Cu2 Al1 C2 144.7(4) . . 4_555 4_555 no
Cu6 Cu2 Al1 C3 -145.5(3) . . 4_555 4_555 no
Cu6 Cu2 Al1 C4 -179.0(3) . . 4_555 4_555 no
Cu6 Cu2 Al1 C5 147.8(2) . . 4_555 4_555 no
Al2 Cu2 Al1 Cu1 -10.57(9) . . 4_555 . no
Al2 Cu2 Al1 Cu3 -67.16(11) . . 4_555 . no
Al2 Cu2 Al1 Cu4 -67.20(11) . . 4_555 . no
Al2 Cu2 Al1 Cu5 -26.82(10) . . 4_555 . no
Al2 Cu2 Al1 Cu6 -67.8(2) . . 4_555 . no
Al1 Cu2 Al1 Cu6 67.30(19) 3_555 . 4_555 . no
Al1 Cu3 Cu4 Cu5 -60.09(6) . . . . no
Al1 Cu3 Cu4 Cu6 179.9(3) . . . 2_555 no
Al1 Cu3 Cu4 Cu6 60.0(2) . . . 3_555 no
Al1 Cu3 Cu4 Al1 -120.17(11) . . . 4_555 no
Al1 Cu3 Cu4 Al1 120.17(11) 4_555 . . . no
Cu4 Cu3 Al1 Cu1 56.7(3) . . . . no
Cu4 Cu3 Al1 Cu5 40.5(3) . . . . no
Cu4 Cu3 Al1 C1 -159.6(3) . . . . no
Cu4 Cu3 Al1 C2 162.6(3) . . . . no
Cu4 Cu3 Al1 C3 -132.8(3) . . . . no
Cu4 Cu3 Al1 C5 136.0(4) . . . . no
Cu4 Cu3 Al1 Cu2 -56.5(3) . . . 3_555 no
Cu4 Cu3 Al1 Cu6 -40.5(3) . . . 3_555 no
Cu4 Cu3 Al1 Cu2 0.1(3) . . . 4_555 no
Cu4 Cu3 Al1 Cu6 0.0(3) . . . 4_555 no
Al2 Cu3 Al1 C1 -92.47(19) 2_555 . . . no
Al2 Cu3 Al1 C2 -130.3(2) 2_555 . . . no
Al2 Cu3 Al1 C3 -65.6(3) 2_555 . . . no
Al2 Cu3 Al1 C5 -156.9(3) 2_555 . . . no
Al1 Cu3 Al1 Cu1 -11.39(9) 4_555 . . . no
Al1 Cu3 Al1 Cu4 -68.1(3) 4_555 . . . no
Al1 Cu3 Al1 Cu5 -27.59(9) 4_555 . . . no
Al1 Cu3 Al1 C1 132.24(18) 4_555 . . . no
Al1 Cu3 Al1 C2 94.4(2) 4_555 . . . no
Al1 Cu3 Al1 C3 159.1(2) 4_555 . . . no
Al1 Cu3 Al1 C5 67.9(3) 4_555 . . . no
Cu4 Cu3 Al1 Cu2 -0.1(3) . . 4_555 . no
Cu4 Cu3 Al1 Cu6 0.0(3) . . 4_555 . no
Al1 Cu3 Al1 Cu1 11.39(9) . . 4_555 . no
Al1 Cu3 Al1 Cu2 67.98(11) . . 4_555 . no
Al1 Cu3 Al1 Cu4 68.1(3) . . 4_555 . no
Al1 Cu3 Al1 Cu5 27.59(9) . . 4_555 . no
Al1 Cu3 Al1 Cu6 68.16(10) . . 4_555 . no
Cu3 Cu4 Cu5 Cu1 0.00(1) . . . . no
Cu3 Cu4 Cu5 Cu6 -135.23(7) . . . . no
Cu3 Cu4 Cu5 Al1 69.17(5) . . . . no
Cu3 Cu4 Cu5 Al2 -180.00(1) . . . . no
Al1 Cu4 Cu5 Cu1 -69.17(5) . . . . no
Al1 Cu4 Cu5 Cu6 155.60(10) . . . . no
Al1 Cu4 Cu5 Al2 110.83(5) . . . . no
Al1 Cu4 Cu5 Cu6 66.07(7) . . . 4_555 no
Al1 Cu4 Cu5 Al1 -138.34(9) . . . 4_555 no
Cu6 Cu4 Cu5 Cu6 -0.59(10) 2_555 . . . no
Cu6 Cu4 Cu5 Al1 -156.19(10) 2_555 . . . no
Cu6 Cu4 Cu5 Cu6 90.12(10) 3_555 . . . no
Cu6 Cu4 Cu5 Al1 -65.48(7) 3_555 . . . no
Al1 Cu4 Cu5 Cu6 -66.07(7) 4_555 . . . no
Al1 Cu4 Cu5 Al1 138.34(9) 4_555 . . . no
Cu3 Cu4 Al1 Cu1 -114.9(3) . . . . no
Cu3 Cu4 Al1 Cu5 -129.6(3) . . . . no
Cu3 Cu4 Al1 C1 23.1(3) . . . . no
Cu3 Cu4 Al1 C2 -19.8(4) . . . . no
Cu3 Cu4 Al1 C3 63.7(4) . . . . no
Cu3 Cu4 Al1 C5 -59.7(5) . . . . no
Cu3 Cu4 Al1 Cu2 115.2(3) . . . 3_555 no
Cu3 Cu4 Al1 Cu6 129.8(3) . . . 3_555 no
Cu3 Cu4 Al1 Cu2 -179.9(3) . . . 4_555 no
Cu3 Cu4 Al1 Cu6 180.0(3) . . . 4_555 no
Cu5 Cu4 Al1 Cu1 14.70(9) . . . . no
Cu5 Cu4 Al1 Cu3 129.6(3) . . . . no
Cu5 Cu4 Al1 C1 152.7(2) . . . . no
Cu5 Cu4 Al1 C2 109.8(2) . . . . no
Cu5 Cu4 Al1 C3 -166.7(3) . . . . no
Cu5 Cu4 Al1 C5 69.9(4) . . . . no
Cu5 Cu4 Al1 Cu2 -115.22(12) . . . 3_555 no
Cu5 Cu4 Al1 Cu6 -100.65(14) . . . 3_555 no
Cu5 Cu4 Al1 Cu2 -50.27(9) . . . 4_555 no
Cu5 Cu4 Al1 Cu6 -50.46(10) . . . 4_555 no
Cu6 Cu4 Al1 Cu1 65.3(3) 2_555 . . . no
Cu6 Cu4 Al1 Cu3 -179.8(5) 2_555 . . . no
Cu6 Cu4 Al1 Cu5 50.6(3) 2_555 . . . no
Cu6 Cu4 Al1 C1 -156.6(3) 2_555 . . . no
Cu6 Cu4 Al1 C2 160.4(3) 2_555 . . . no
Cu6 Cu4 Al1 C3 -116.1(4) 2_555 . . . no
Cu6 Cu4 Al1 C5 120.5(4) 2_555 . . . no
Al2 Cu4 Al1 C1 -62.5(2) 2_555 . . . no
Al2 Cu4 Al1 C2 -105.4(2) 2_555 . . . no
Al2 Cu4 Al1 C3 -21.9(3) 2_555 . . . no
Al2 Cu4 Al1 C5 -145.3(3) 2_555 . . . no
Cu6 Cu4 Al1 Cu1 115.35(14) 3_555 . . . no
Cu6 Cu4 Al1 Cu3 -129.8(3) 3_555 . . . no
Cu6 Cu4 Al1 Cu5 100.65(14) 3_555 . . . no
Cu6 Cu4 Al1 C1 -106.6(2) 3_555 . . . no
Cu6 Cu4 Al1 C2 -149.6(2) 3_555 . . . no
Cu6 Cu4 Al1 C3 -66.1(3) 3_555 . . . no
Cu6 Cu4 Al1 C5 170.5(3) 3_555 . . . no
Al1 Cu4 Al1 Cu1 -30.51(12) 4_555 . . . no
Al1 Cu4 Al1 Cu3 84.4(3) 4_555 . . . no
Al1 Cu4 Al1 Cu5 -45.21(13) 4_555 . . . no
Al1 Cu4 Al1 C1 107.5(2) 4_555 . . . no
Al1 Cu4 Al1 C2 64.5(3) 4_555 . . . no
Al1 Cu4 Al1 C3 148.1(3) 4_555 . . . no
Al1 Cu4 Al1 C5 24.7(4) 4_555 . . . no
Cu3 Cu4 Cu6 Al1 -69.0(4) . . 3_555 . no
Cu5 Cu4 Cu6 Al1 65.51(9) . . 3_555 . no
Cu3 Cu4 Al1 Cu2 179.9(3) . . 4_555 . no
Cu3 Cu4 Al1 Cu6 -180.0(3) . . 4_555 . no
Cu5 Cu4 Al1 Cu2 50.27(9) . . 4_555 . no
Cu5 Cu4 Al1 Cu6 50.46(10) . . 4_555 . no
Al1 Cu4 Al1 Cu1 30.51(12) . . 4_555 . no
Al1 Cu4 Al1 Cu2 95.47(14) . . 4_555 . no
Al1 Cu4 Al1 Cu3 -84.4(3) . . 4_555 . no
Al1 Cu4 Al1 Cu5 45.21(13) . . 4_555 . no
Al1 Cu4 Al1 Cu6 95.66(15) . . 4_555 . no
Cu1 Cu5 Cu6 Cu2 -0.6(5) . . . . no
Cu1 Cu5 Cu6 Al2 69.4(3) . . . . no
Cu1 Cu5 Cu6 Al1 179.8(3) . . . 3_555 no
Cu1 Cu5 Cu6 Al1 -69.8(3) . . . 4_555 no
Cu4 Cu5 Cu6 Cu2 135.1(3) . . . . no
Cu4 Cu5 Cu6 Al2 -154.95(9) . . . . no
Cu4 Cu5 Cu6 Al1 -44.5(2) . . . 3_555 no
Cu4 Cu5 Cu6 Al1 65.91(9) . . . 4_555 no
Al1 Cu5 Cu6 Cu2 180.0(3) . . . . no
Al1 Cu5 Cu6 Al2 -110.1(2) . . . . no
Al1 Cu5 Cu6 Al1 0.4(4) . . . 3_555 no
Al1 Cu5 Cu6 Al1 110.8(2) . . . 4_555 no
Al2 Cu5 Cu6 Cu2 -69.9(3) . . . . no
Al2 Cu5 Cu6 Al1 110.4(2) . . . 3_555 no
Al2 Cu5 Cu6 Al1 -139.14(9) . . . 4_555 no
Cu6 Cu5 Cu6 Cu2 -135.1(3) 4_555 . . . no
Cu6 Cu5 Cu6 Al2 -65.22(10) 4_555 . . . no
Al1 Cu5 Cu6 Cu2 69.2(3) 4_555 . . . no
Al1 Cu5 Cu6 Al2 139.14(9) 4_555 . . . no
Cu1 Cu5 Al1 Cu3 115.4(3) . . . . no
Cu1 Cu5 Al1 Cu4 130.8(3) . . . . no
Cu1 Cu5 Al1 C1 64.3(5) . . . . no
Cu1 Cu5 Al1 C2 28.8(3) . . . . no
Cu1 Cu5 Al1 C4 -52.8(3) . . . . no
Cu1 Cu5 Al1 C5 -12.4(3) . . . . no
Cu1 Cu5 Al1 Cu2 -179.7(3) . . . 3_555 no
Cu1 Cu5 Al1 Cu6 -179.8(3) . . . 3_555 no
Cu1 Cu5 Al1 Cu2 -115.1(3) . . . 4_555 no
Cu1 Cu5 Al1 Cu6 -129.9(3) . . . 4_555 no
Cu4 Cu5 Al1 Cu1 -130.8(3) . . . . no
Cu4 Cu5 Al1 Cu3 -15.36(9) . . . . no
Cu4 Cu5 Al1 C1 -66.5(5) . . . . no
Cu4 Cu5 Al1 C2 -101.9(2) . . . . no
Cu4 Cu5 Al1 C4 176.5(2) . . . . no
Cu4 Cu5 Al1 C5 -143.1(2) . . . . no
Cu4 Cu5 Al1 Cu2 49.50(9) . . . 3_555 no
Cu4 Cu5 Al1 Cu6 49.48(9) . . . 3_555 no
Cu4 Cu5 Al1 Cu2 114.13(11) . . . 4_555 no
Cu4 Cu5 Al1 Cu6 99.30(12) . . . 4_555 no
Cu6 Cu5 Al1 Cu1 179.5(4) . . . . no
Cu6 Cu5 Al1 Cu3 -65.1(2) . . . . no
Cu6 Cu5 Al1 Cu4 -49.7(2) . . . . no
Cu6 Cu5 Al1 C1 -116.2(5) . . . . no
Cu6 Cu5 Al1 C2 -151.6(3) . . . . no
Cu6 Cu5 Al1 C4 126.8(3) . . . . no
Cu6 Cu5 Al1 C5 167.2(3) . . . . no
Cu6 Cu5 Al1 Cu2 -0.2(2) . . . 3_555 no
Cu6 Cu5 Al1 Cu6 -0.2(2) . . . 3_555 no
Cu6 Cu5 Al1 Cu2 64.4(2) . . . 4_555 no
Cu6 Cu5 Al1 Cu6 49.6(2) . . . 4_555 no
Al2 Cu5 Al1 Cu1 85.9(3) . . . . no
Al2 Cu5 Al1 Cu3 -158.69(14) . . . . no
Al2 Cu5 Al1 Cu4 -143.33(16) . . . . no
Al2 Cu5 Al1 C1 150.1(4) . . . . no
Al2 Cu5 Al1 C2 114.7(2) . . . . no
Al2 Cu5 Al1 C4 33.1(3) . . . . no
Al2 Cu5 Al1 C5 73.5(2) . . . . no
Al2 Cu5 Al1 Cu2 -93.83(12) . . . 3_555 no
Al2 Cu5 Al1 Cu6 -93.85(12) . . . 3_555 no
Al2 Cu5 Al1 Cu2 -29.20(10) . . . 4_555 no
Al2 Cu5 Al1 Cu6 -44.04(11) . . . 4_555 no
Cu6 Cu5 Al1 Cu1 129.9(3) 4_555 . . . no
Cu6 Cu5 Al1 Cu3 -114.65(12) 4_555 . . . no
Cu6 Cu5 Al1 Cu4 -99.30(12) 4_555 . . . no
Cu6 Cu5 Al1 C1 -165.8(4) 4_555 . . . no
Cu6 Cu5 Al1 C2 158.8(2) 4_555 . . . no
Cu6 Cu5 Al1 C4 77.2(2) 4_555 . . . no
Cu6 Cu5 Al1 C5 117.6(2) 4_555 . . . no
Al1 Cu5 Al1 Cu1 -85.7(2) 4_555 . . . no
Al1 Cu5 Al1 Cu3 29.69(10) 4_555 . . . no
Al1 Cu5 Al1 Cu4 45.05(11) 4_555 . . . no
Al1 Cu5 Al1 C1 -21.5(5) 4_555 . . . no
Al1 Cu5 Al1 C2 -56.9(3) 4_555 . . . no
Al1 Cu5 Al1 C4 -138.5(2) 4_555 . . . no
Al1 Cu5 Al1 C5 -98.1(2) 4_555 . . . no
Cu1 Cu5 Al2 Cu2 -115.16(6) . . . . no
Cu1 Cu5 Al2 Cu6 -130.14(7) . . . . no
Cu1 Cu5 Al2 C2_1 57.0(5) . . . . no
Cu1 Cu5 Al2 C3_1 16.6(4) . . . . no
Cu1 Cu5 Al2 C4_1 -26.2(4) . . . . no
Cu1 Cu5 Al2 C5_1 -63.9(6) . . . . no
Cu4 Cu5 Al2 Cu1 180.00(1) . . . . no
Cu4 Cu5 Al2 Cu2 64.84(6) . . . . no
Cu4 Cu5 Al2 Cu6 49.86(7) . . . . no
Cu4 Cu5 Al2 C2_1 -123.0(5) . . . . no
Cu4 Cu5 Al2 C3_1 -163.5(4) . . . . no
Cu4 Cu5 Al2 C4_1 153.8(4) . . . . no
Cu4 Cu5 Al2 C5_1 116.1(6) . . . . no
Cu6 Cu5 Al2 Cu1 130.14(7) . . . . no
Cu6 Cu5 Al2 Cu2 14.98(7) . . . . no
Cu6 Cu5 Al2 C2_1 -172.9(5) . . . . no
Cu6 Cu5 Al2 C3_1 146.7(4) . . . . no
Cu6 Cu5 Al2 C4_1 103.9(4) . . . . no
Cu6 Cu5 Al2 C5_1 66.3(6) . . . . no
Cu6 Cu5 Al2 Cu2 -114.71(10) . . . 4_555 no
Cu6 Cu5 Al2 Cu6 -99.73(11) . . . 4_555 no
Cu6 Cu5 Al2 C2_1 73.2(5) . . . 4_555 no
Cu6 Cu5 Al2 C3_1 113.6(4) . . . 4_555 no
Cu6 Cu5 Al2 C4_1 156.4(4) . . . 4_555 no
Cu6 Cu5 Al2 C5_1 -166.0(6) . . . 4_555 no
Al1 Cu5 Al2 Cu1 -85.80(10) . . . . no
Al1 Cu5 Al2 Cu2 159.04(13) . . . . no
Al1 Cu5 Al2 Cu6 144.06(15) . . . . no
Al1 Cu5 Al2 C2_1 -28.8(6) . . . . no
Al1 Cu5 Al2 C3_1 -69.3(4) . . . . no
Al1 Cu5 Al2 C4_1 -112.0(4) . . . . no
Al1 Cu5 Al2 C5_1 -149.7(6) . . . . no
Al1 Cu5 Al2 Cu2 29.36(10) . . . 4_555 no
Al1 Cu5 Al2 Cu6 44.34(9) . . . 4_555 no
Al1 Cu5 Al2 C2_1 -142.8(5) . . . 4_555 no
Al1 Cu5 Al2 C3_1 -102.4(4) . . . 4_555 no
Al1 Cu5 Al2 C4_1 -59.6(4) . . . 4_555 no
Al1 Cu5 Al2 C5_1 -21.9(6) . . . 4_555 no
Cu6 Cu5 Al2 Cu2 114.71(10) 4_555 . . . no
Cu6 Cu5 Al2 Cu6 99.73(11) 4_555 . . . no
Cu6 Cu5 Al2 C2_1 -73.2(5) 4_555 . . . no
Cu6 Cu5 Al2 C3_1 -113.6(4) 4_555 . . . no
Cu6 Cu5 Al2 C4_1 -156.4(4) 4_555 . . . no
Cu6 Cu5 Al2 C5_1 166.0(6) 4_555 . . . no
Al1 Cu5 Al2 Cu2 -29.36(10) 4_555 . . . no
Al1 Cu5 Al2 Cu6 -44.34(9) 4_555 . . . no
Al1 Cu5 Al2 C2_1 142.8(5) 4_555 . . . no
Al1 Cu5 Al2 C3_1 102.4(4) 4_555 . . . no
Al1 Cu5 Al2 C4_1 59.6(4) 4_555 . . . no
Al1 Cu5 Al2 C5_1 21.9(6) 4_555 . . . no
Cu1 Cu5 Cu6 Al1 69.8(3) . . 4_555 . no
Cu4 Cu5 Cu6 Al1 -65.91(9) . . 4_555 . no
Cu6 Cu5 Cu6 Al1 -155.63(13) . . 4_555 . no
Cu6 Cu5 Cu6 Al2 65.22(10) . . 4_555 . no
Al1 Cu5 Cu6 Al2 -139.14(9) . . 4_555 . no
Al2 Cu5 Cu6 Al1 139.14(9) . . 4_555 . no
Cu1 Cu5 Al1 Cu2 115.1(3) . . 4_555 . no
Cu1 Cu5 Al1 Cu6 129.9(3) . . 4_555 . no
Cu4 Cu5 Al1 Cu2 -114.13(11) . . 4_555 . no
Cu4 Cu5 Al1 Cu6 -99.30(12) . . 4_555 . no
Cu6 Cu5 Al1 Cu1 -129.9(3) . . 4_555 . no
Cu6 Cu5 Al1 Cu2 -14.84(8) . . 4_555 . no
Cu6 Cu5 Al1 Cu3 114.65(12) . . 4_555 . no
Cu6 Cu5 Al1 Cu4 99.30(12) . . 4_555 . no
Al1 Cu5 Al1 Cu1 85.7(2) . . 4_555 . no
Al1 Cu5 Al1 Cu2 -159.18(14) . . 4_555 . no
Al1 Cu5 Al1 Cu3 -29.69(10) . . 4_555 . no
Al1 Cu5 Al1 Cu4 -45.05(11) . . 4_555 . no
Al1 Cu5 Al1 Cu6 -144.35(16) . . 4_555 . no
Al2 Cu5 Al1 Cu2 29.20(10) . . 4_555 . no
Al2 Cu5 Al1 Cu6 44.04(11) . . 4_555 . no
Cu2 Cu6 Al2 Cu1 114.45(16) . . . . no
Cu2 Cu6 Al2 Cu5 129.23(17) . . . . no
Cu2 Cu6 Al2 C1_1 -55.5(4) . . . . no
Cu2 Cu6 Al2 C3_1 56.1(7) . . . . no
Cu2 Cu6 Al2 C4_1 22.7(4) . . . . no
Cu2 Cu6 Al2 C5_1 -18.0(3) . . . . no
Cu2 Cu6 Al2 Cu3 -115.71(17) . . . 2_555 no
Cu2 Cu6 Al2 Cu4 -131.02(18) . . . 2_555 no
Cu2 Cu6 Al2 Cu2 179.50(16) . . . 4_555 no
Cu2 Cu6 Al2 Cu6 179.61(16) . . . 4_555 no
Cu2 Cu6 Al2 C1_1 -49.8(4) . . . 4_555 no
Cu2 Cu6 Al2 C2_1 -10.2(4) . . . 4_555 no
Cu2 Cu6 Al2 C3_1 30.7(4) . . . 4_555 no
Cu2 Cu6 Al2 C4_1 63.8(10) . . . 4_555 no
Cu5 Cu6 Al2 Cu1 -14.78(7) . . . . no
Cu5 Cu6 Al2 Cu2 -129.23(17) . . . . no
Cu5 Cu6 Al2 C1_1 175.3(4) . . . . no
Cu5 Cu6 Al2 C3_1 -73.1(7) . . . . no
Cu5 Cu6 Al2 C4_1 -106.6(3) . . . . no
Cu5 Cu6 Al2 C5_1 -147.2(3) . . . . no
Cu5 Cu6 Al2 Cu2 50.27(8) . . . 4_555 no
Cu5 Cu6 Al2 Cu6 50.38(8) . . . 4_555 no
Cu5 Cu6 Al2 C1_1 -179.0(4) . . . 4_555 no
Cu5 Cu6 Al2 C2_1 -139.4(3) . . . 4_555 no
Cu5 Cu6 Al2 C3_1 -98.5(4) . . . 4_555 no
Cu5 Cu6 Al2 C4_1 -65.4(9) . . . 4_555 no
Al1 Cu6 Al2 Cu1 -159.06(12) 3_555 . . . no
Al1 Cu6 Al2 Cu2 86.49(17) 3_555 . . . no
Al1 Cu6 Al2 Cu5 -144.28(13) 3_555 . . . no
Al1 Cu6 Al2 C1_1 31.0(4) 3_555 . . . no
Al1 Cu6 Al2 C3_1 142.6(7) 3_555 . . . no
Al1 Cu6 Al2 C4_1 109.2(3) 3_555 . . . no
Al1 Cu6 Al2 C5_1 68.5(3) 3_555 . . . no
Al1 Cu6 Al2 Cu1 28.99(9) 4_555 . . . no
Al1 Cu6 Al2 Cu2 -85.46(17) 4_555 . . . no
Al1 Cu6 Al2 Cu5 43.77(9) 4_555 . . . no
Al1 Cu6 Al2 C1_1 -140.9(4) 4_555 . . . no
Al1 Cu6 Al2 C3_1 -29.4(7) 4_555 . . . no
Al1 Cu6 Al2 C4_1 -62.8(3) 4_555 . . . no
Al1 Cu6 Al2 C5_1 -103.4(3) 4_555 . . . no
Cu2 Cu6 Al1 Cu2 -115.3(2) . . 3_555 2_555 no
Cu2 Cu6 Al1 Cu6 -129.9(2) . . 3_555 2_555 no
Cu2 Cu6 Al1 C1 27.2(3) . . 3_555 3_555 no
Cu2 Cu6 Al1 C2 59.6(4) . . 3_555 3_555 no
Cu2 Cu6 Al1 C3 -13.8(3) . . 3_555 3_555 no
Cu2 Cu6 Al1 C4 -52.0(4) . . 3_555 3_555 no
Cu5 Cu6 Al1 Cu2 179.7(4) . . 3_555 . no
Al2 Cu6 Al1 Cu2 -86.2(2) . . 3_555 . no
Al1 Cu6 Al1 Cu2 85.7(2) 4_555 . 3_555 . no
Cu2 Cu6 Al1 Cu1 -114.7(2) . . 4_555 . no
Cu2 Cu6 Al1 Cu3 -179.3(2) . . 4_555 . no
Cu2 Cu6 Al1 Cu4 -179.3(2) . . 4_555 . no
Cu2 Cu6 Al1 Cu5 -129.5(2) . . 4_555 . no
Cu2 Cu6 Al1 Cu2 115.9(2) . . 4_555 2_555 no
Cu2 Cu6 Al1 Cu6 130.7(2) . . 4_555 2_555 no
Cu2 Cu6 Al1 C1 67.0(6) . . 4_555 4_555 no
Cu2 Cu6 Al1 C3 39.9(3) . . 4_555 4_555 no
Cu2 Cu6 Al1 C4 1.1(3) . . 4_555 4_555 no
Cu2 Cu6 Al1 C5 -37.8(3) . . 4_555 4_555 no
Cu5 Cu6 Al1 Cu1 14.83(10) . . 4_555 . no
Cu5 Cu6 Al1 Cu2 129.5(2) . . 4_555 . no
Cu5 Cu6 Al1 Cu3 -49.81(11) . . 4_555 . no
Cu5 Cu6 Al1 Cu4 -49.80(11) . . 4_555 . no
Al2 Cu6 Al1 Cu1 -28.99(10) . . 4_555 . no
Al2 Cu6 Al1 Cu2 85.7(2) . . 4_555 . no
Al2 Cu6 Al1 Cu3 -93.62(11) . . 4_555 . no
Al2 Cu6 Al1 Cu4 -93.61(11) . . 4_555 . no
Al2 Cu6 Al1 Cu5 -43.81(11) . . 4_555 . no
Al1 Cu6 Al1 Cu2 -86.2(2) 3_555 . 4_555 . no
Cu1 Al1 C1 C2 -27.2(5) . . . . no
Cu1 Al1 C1 C3 -143.9(4) . . . . no
Cu1 Al1 C1 C9 93.4(5) . . . . no
Cu3 Al1 C1 C2 -95.5(3) . . . . no
Cu3 Al1 C1 C3 147.8(4) . . . . no
Cu3 Al1 C1 C9 25.1(5) . . . . no
Cu4 Al1 C1 C2 -102.2(3) . . . . no
Cu4 Al1 C1 C3 141.1(4) . . . . no
Cu4 Al1 C1 C9 18.4(5) . . . . no
Cu5 Al1 C1 C2 -53.1(6) . . . . no
Cu5 Al1 C1 C3 -169.8(4) . . . . no
Cu5 Al1 C1 C9 67.6(7) . . . . no
C2 Al1 C1 C3 -116.7(5) . . . . no
C2 Al1 C1 C9 120.6(6) . . . . no
C3 Al1 C1 C2 116.7(5) . . . . no
C3 Al1 C1 C9 -122.7(7) . . . . no
C4 Al1 C1 C2 79.5(4) . . . . no
C4 Al1 C1 C3 -37.2(4) . . . . no
C4 Al1 C1 C9 -159.9(6) . . . . no
C5 Al1 C1 C2 37.1(3) . . . . no
C5 Al1 C1 C3 -79.6(4) . . . . no
C5 Al1 C1 C9 157.7(5) . . . . no
Cu2 Al1 C1 C2 -163.4(3) 3_555 . . . no
Cu2 Al1 C1 C3 79.9(4) 3_555 . . . no
Cu2 Al1 C1 C9 -42.8(5) 3_555 . . . no
Cu6 Al1 C1 C2 -155.8(3) 3_555 . . . no
Cu6 Al1 C1 C3 87.5(4) 3_555 . . . no
Cu6 Al1 C1 C9 -35.2(5) 3_555 . . . no
Cu2 Al1 C1 C2 125.9(4) 4_555 . . . no
Cu2 Al1 C1 C3 9.2(6) 4_555 . . . no
Cu2 Al1 C1 C9 -113.5(5) 4_555 . . . no
Cu6 Al1 C1 C2 155.3(4) 4_555 . . . no
Cu6 Al1 C1 C3 38.6(7) 4_555 . . . no
Cu6 Al1 C1 C9 -84.1(7) 4_555 . . . no
Cu1 Al1 C2 C1 163.7(3) . . . . no
Cu1 Al1 C2 C5 -79.2(3) . . . . no
Cu1 Al1 C2 C10 43.5(6) . . . . no
Cu3 Al1 C2 C1 95.5(3) . . . . no
Cu3 Al1 C2 C5 -147.4(3) . . . . no
Cu3 Al1 C2 C10 -24.6(6) . . . . no
Cu4 Al1 C2 C1 101.3(3) . . . . no
Cu4 Al1 C2 C5 -141.6(3) . . . . no
Cu4 Al1 C2 C10 -18.8(7) . . . . no
Cu5 Al1 C2 C1 155.4(3) . . . . no
Cu5 Al1 C2 C5 -87.5(3) . . . . no
Cu5 Al1 C2 C10 35.3(7) . . . . no
C1 Al1 C2 C5 117.1(5) . . . . no
C1 Al1 C2 C10 -120.1(8) . . . . no
C3 Al1 C2 C1 -37.7(4) . . . . no
C3 Al1 C2 C5 79.5(4) . . . . no
C3 Al1 C2 C10 -157.8(7) . . . . no
C4 Al1 C2 C1 -79.4(4) . . . . no
C4 Al1 C2 C5 37.7(3) . . . . no
C4 Al1 C2 C10 160.4(7) . . . . no
C5 Al1 C2 C1 -117.1(5) . . . . no
C5 Al1 C2 C10 122.8(7) . . . . no
Cu2 Al1 C2 C1 26.4(5) 3_555 . . . no
Cu2 Al1 C2 C5 143.5(3) 3_555 . . . no
Cu2 Al1 C2 C10 -93.8(6) 3_555 . . . no
Cu6 Al1 C2 C1 49.4(5) 3_555 . . . no
Cu6 Al1 C2 C5 166.5(3) 3_555 . . . no
Cu6 Al1 C2 C10 -70.7(7) 3_555 . . . no
Cu2 Al1 C2 C1 -121.8(4) 4_555 . . . no
Cu2 Al1 C2 C5 -4.7(5) 4_555 . . . no
Cu2 Al1 C2 C10 118.1(6) 4_555 . . . no
Cu1 Al1 C3 C1 108.8(6) . . . . no
Cu1 Al1 C3 C4 -8.1(7) . . . . no
Cu1 Al1 C3 C8 -130.9(6) . . . . no
Cu3 Al1 C3 C1 -46.6(4) . . . . no
Cu3 Al1 C3 C4 -163.5(3) . . . . no
Cu3 Al1 C3 C8 73.7(7) . . . . no
Cu4 Al1 C3 C1 -67.9(4) . . . . no
Cu4 Al1 C3 C4 175.2(3) . . . . no
Cu4 Al1 C3 C8 52.4(8) . . . . no
C1 Al1 C3 C4 -116.9(5) . . . . no
C1 Al1 C3 C8 120.3(9) . . . . no
C2 Al1 C3 C1 37.2(4) . . . . no
C2 Al1 C3 C4 -79.6(4) . . . . no
C2 Al1 C3 C8 157.6(8) . . . . no
C4 Al1 C3 C1 116.9(5) . . . . no
C4 Al1 C3 C8 -122.8(8) . . . . no
C5 Al1 C3 C1 78.9(4) . . . . no
C5 Al1 C3 C4 -38.0(3) . . . . no
C5 Al1 C3 C8 -160.8(8) . . . . no
Cu2 Al1 C3 C1 -109.1(4) 3_555 . . . no
Cu2 Al1 C3 C4 134.0(3) 3_555 . . . no
Cu2 Al1 C3 C8 11.2(7) 3_555 . . . no
Cu6 Al1 C3 C1 -112.9(3) 3_555 . . . no
Cu6 Al1 C3 C4 130.2(3) 3_555 . . . no
Cu6 Al1 C3 C8 7.4(8) 3_555 . . . no
Cu2 Al1 C3 C1 -174.9(3) 4_555 . . . no
Cu2 Al1 C3 C4 68.3(3) 4_555 . . . no
Cu2 Al1 C3 C8 -54.6(7) 4_555 . . . no
Cu6 Al1 C3 C1 -163.8(3) 4_555 . . . no
Cu6 Al1 C3 C4 79.3(3) 4_555 . . . no
Cu6 Al1 C3 C8 -43.5(8) 4_555 . . . no
Cu1 Al1 C4 C3 176.6(3) . . . . no
Cu1 Al1 C4 C5 60.3(4) . . . . no
Cu1 Al1 C4 C7 -61.0(6) . . . . no
Cu5 Al1 C4 C3 -168.1(3) . . . . no
Cu5 Al1 C4 C5 75.6(4) . . . . no
Cu5 Al1 C4 C7 -45.7(6) . . . . no
C1 Al1 C4 C3 37.6(3) . . . . no
C1 Al1 C4 C5 -78.7(4) . . . . no
C1 Al1 C4 C7 160.0(6) . . . . no
C2 Al1 C4 C3 79.3(4) . . . . no
C2 Al1 C4 C5 -37.0(4) . . . . no
C2 Al1 C4 C7 -158.3(7) . . . . no
C3 Al1 C4 C5 -116.3(5) . . . . no
C3 Al1 C4 C7 122.5(7) . . . . no
C5 Al1 C4 C3 116.3(5) . . . . no
C5 Al1 C4 C7 -121.3(8) . . . . no
Cu2 Al1 C4 C3 -57.0(4) 3_555 . . . no
Cu2 Al1 C4 C5 -173.3(3) 3_555 . . . no
Cu2 Al1 C4 C7 65.4(6) 3_555 . . . no
Cu6 Al1 C4 C3 -71.9(4) 3_555 . . . no
Cu6 Al1 C4 C5 171.8(3) 3_555 . . . no
Cu6 Al1 C4 C7 50.6(7) 3_555 . . . no
Cu2 Al1 C4 C3 -120.3(3) 4_555 . . . no
Cu2 Al1 C4 C5 123.4(4) 4_555 . . . no
Cu2 Al1 C4 C7 2.2(6) 4_555 . . . no
Cu6 Al1 C4 C3 -120.0(3) 4_555 . . . no
Cu6 Al1 C4 C5 123.7(4) 4_555 . . . no
Cu6 Al1 C4 C7 2.5(6) 4_555 . . . no
Cu1 Al1 C5 C2 111.0(3) . . . . no
Cu1 Al1 C5 C4 -132.1(4) . . . . no
Cu1 Al1 C5 C6 -10.8(5) . . . . no
Cu3 Al1 C5 C2 46.7(4) . . . . no
Cu3 Al1 C5 C4 163.6(4) . . . . no
Cu3 Al1 C5 C6 -75.1(6) . . . . no
Cu4 Al1 C5 C2 67.1(5) . . . . no
Cu4 Al1 C5 C4 -176.0(4) . . . . no
Cu4 Al1 C5 C6 -54.8(7) . . . . no
Cu5 Al1 C5 C2 114.5(3) . . . . no
Cu5 Al1 C5 C4 -128.6(4) . . . . no
Cu5 Al1 C5 C6 -7.4(6) . . . . no
C1 Al1 C5 C2 -37.2(3) . . . . no
C1 Al1 C5 C4 79.7(4) . . . . no
C1 Al1 C5 C6 -159.0(6) . . . . no
C2 Al1 C5 C4 116.9(5) . . . . no
C2 Al1 C5 C6 -121.8(6) . . . . no
C3 Al1 C5 C2 -79.5(4) . . . . no
C3 Al1 C5 C4 37.4(4) . . . . no
C3 Al1 C5 C6 158.7(6) . . . . no
C4 Al1 C5 C2 -116.9(5) . . . . no
C4 Al1 C5 C6 121.3(7) . . . . no
Cu2 Al1 C5 C2 -101.4(5) 3_555 . . . no
Cu2 Al1 C5 C4 15.5(8) 3_555 . . . no
Cu2 Al1 C5 C6 136.8(5) 3_555 . . . no
Cu2 Al1 C5 C2 177.5(3) 4_555 . . . no
Cu2 Al1 C5 C4 -65.6(4) 4_555 . . . no
Cu2 Al1 C5 C6 55.6(5) 4_555 . . . no
Cu6 Al1 C5 C2 166.8(3) 4_555 . . . no
Cu6 Al1 C5 C4 -76.4(4) 4_555 . . . no
Cu6 Al1 C5 C6 44.9(6) 4_555 . . . no
Cu2 Al2 C1_1 C2_1 169.9(6) . . . . no
Cu2 Al2 C1_1 C5_1 53.3(7) . . . . no
Cu2 Al2 C1_1 C10_1 -68.1(11) . . . . no
Cu6 Al2 C1_1 C2_1 -173.7(6) . . . . no
Cu6 Al2 C1_1 C5_1 69.7(7) . . . . no
Cu6 Al2 C1_1 C10_1 -51.7(13) . . . . no
C2_1 Al2 C1_1 C5_1 -116.6(9) . . . . no
C2_1 Al2 C1_1 C10_1 122.0(14) . . . . no
C3_1 Al2 C1_1 C2_1 38.3(7) . . . . no
C3_1 Al2 C1_1 C5_1 -78.3(7) . . . . no
C3_1 Al2 C1_1 C10_1 160.3(12) . . . . no
C4_1 Al2 C1_1 C2_1 80.3(7) . . . . no
C4_1 Al2 C1_1 C5_1 -36.3(7) . . . . no
C4_1 Al2 C1_1 C10_1 -157.7(12) . . . . no
C5_1 Al2 C1_1 C2_1 116.6(9) . . . . no
C5_1 Al2 C1_1 C10_1 -121.4(14) . . . . no
Cu3 Al2 C1_1 C2_1 -126.8(6) 2_555 . . . no
Cu3 Al2 C1_1 C5_1 116.6(6) 2_555 . . . no
Cu3 Al2 C1_1 C10_1 -4.8(11) 2_555 . . . no
Cu4 Al2 C1_1 C2_1 -125.8(6) 2_555 . . . no
Cu4 Al2 C1_1 C5_1 117.6(6) 2_555 . . . no
Cu4 Al2 C1_1 C10_1 -3.8(12) 2_555 . . . no
Cu2 Al2 C1_1 C2_1 -62.4(7) 4_555 . . . no
Cu2 Al2 C1_1 C5_1 -179.0(6) 4_555 . . . no
Cu2 Al2 C1_1 C10_1 59.6(11) 4_555 . . . no
Cu6 Al2 C1_1 C2_1 -76.6(7) 4_555 . . . no
Cu6 Al2 C1_1 C5_1 166.8(6) 4_555 . . . no
Cu6 Al2 C1_1 C10_1 45.4(12) 4_555 . . . no
C1_1 Al2 C1_1 C2_1 143(3) 4_555 . . . no
C1_1 Al2 C1_1 C5_1 26(2) 4_555 . . . no
C1_1 Al2 C1_1 C10_1 -95(3) 4_555 . . . no
C2_1 Al2 C1_1 C2_1 110.2(8) 4_555 . . . no
C2_1 Al2 C1_1 C5_1 -6.4(7) 4_555 . . . no
C2_1 Al2 C1_1 C10_1 -127.8(13) 4_555 . . . no
C3_1 Al2 C1_1 C2_1 70.8(7) 4_555 . . . no
C3_1 Al2 C1_1 C5_1 -45.8(7) 4_555 . . . no
C3_1 Al2 C1_1 C10_1 -167.2(12) 4_555 . . . no
C4_1 Al2 C1_1 C2_1 28.9(7) 4_555 . . . no
C4_1 Al2 C1_1 C5_1 -87.7(7) 4_555 . . . no
C4_1 Al2 C1_1 C10_1 150.9(13) 4_555 . . . no
C5_1 Al2 C1_1 C2_1 -6.2(8) 4_555 . . . no
C5_1 Al2 C1_1 C5_1 -122.8(10) 4_555 . . . no
C5_1 Al2 C1_1 C10_1 115.9(15) 4_555 . . . no
Cu1 Al2 C2_1 C1_1 -166.9(5) . . . . no
Cu1 Al2 C2_1 C3_1 -51.4(9) . . . . no
Cu1 Al2 C2_1 C9_1 69.8(11) . . . . no
Cu5 Al2 C2_1 C1_1 174.8(5) . . . . no
Cu5 Al2 C2_1 C3_1 -69.6(10) . . . . no
Cu5 Al2 C2_1 C9_1 51.5(12) . . . . no
C1_1 Al2 C2_1 C3_1 115.6(11) . . . . no
C1_1 Al2 C2_1 C9_1 -123.3(13) . . . . no
C3_1 Al2 C2_1 C1_1 -115.6(11) . . . . no
C3_1 Al2 C2_1 C9_1 121.1(14) . . . . no
C4_1 Al2 C2_1 C1_1 -78.4(7) . . . . no
C4_1 Al2 C2_1 C3_1 37.1(7) . . . . no
C4_1 Al2 C2_1 C9_1 158.3(12) . . . . no
C5_1 Al2 C2_1 C1_1 -37.0(6) . . . . no
C5_1 Al2 C2_1 C3_1 78.6(8) . . . . no
C5_1 Al2 C2_1 C9_1 -160.3(12) . . . . no
Cu3 Al2 C2_1 C1_1 62.2(7) 2_555 . . . no
Cu3 Al2 C2_1 C3_1 177.7(6) 2_555 . . . no
Cu3 Al2 C2_1 C9_1 -61.1(11) 2_555 . . . no
Cu4 Al2 C2_1 C1_1 74.3(8) 2_555 . . . no
Cu4 Al2 C2_1 C3_1 -170.1(6) 2_555 . . . no
Cu4 Al2 C2_1 C9_1 -49.0(11) 2_555 . . . no
Cu2 Al2 C2_1 C1_1 128.6(6) 4_555 . . . no
Cu2 Al2 C2_1 C3_1 -115.9(7) 4_555 . . . no
Cu2 Al2 C2_1 C9_1 5.3(10) 4_555 . . . no
Cu6 Al2 C2_1 C1_1 125.7(6) 4_555 . . . no
Cu6 Al2 C2_1 C3_1 -118.7(7) 4_555 . . . no
Cu6 Al2 C2_1 C9_1 2.4(11) 4_555 . . . no
C1_1 Al2 C2_1 C1_1 -5.7(6) 4_555 . . . no
C1_1 Al2 C2_1 C3_1 109.9(10) 4_555 . . . no
C1_1 Al2 C2_1 C9_1 -129.0(12) 4_555 . . . no
C2_1 Al2 C2_1 C1_1 -44.8(7) 4_555 . . . no
C2_1 Al2 C2_1 C3_1 70.8(8) 4_555 . . . no
C2_1 Al2 C2_1 C9_1 -168.0(11) 4_555 . . . no
C3_1 Al2 C2_1 C1_1 -87.2(8) 4_555 . . . no
C3_1 Al2 C2_1 C3_1 28.4(7) 4_555 . . . no
C3_1 Al2 C2_1 C9_1 149.5(12) 4_555 . . . no
C4_1 Al2 C2_1 C1_1 -124.3(13) 4_555 . . . no
C4_1 Al2 C2_1 C3_1 -8.7(9) 4_555 . . . no
C4_1 Al2 C2_1 C9_1 112.5(15) 4_555 . . . no
C5_1 Al2 C2_1 C1_1 26(4) 4_555 . . . no
C5_1 Al2 C2_1 C3_1 142(4) 4_555 . . . no
C5_1 Al2 C2_1 C9_1 -97(4) 4_555 . . . no
Cu1 Al2 C3_1 C2_1 142.8(7) . . . . no
Cu1 Al2 C3_1 C4_1 -100.2(7) . . . . no
Cu1 Al2 C3_1 C8_1 23.5(11) . . . . no
Cu2 Al2 C3_1 C2_1 -148.7(6) . . . . no
Cu2 Al2 C3_1 C4_1 -31.7(10) . . . . no
Cu2 Al2 C3_1 C8_1 92.0(11) . . . . no
Cu5 Al2 C3_1 C2_1 138.0(7) . . . . no
Cu5 Al2 C3_1 C4_1 -105.0(7) . . . . no
Cu5 Al2 C3_1 C8_1 18.7(12) . . . . no
Cu6 Al2 C3_1 C2_1 -169.5(6) . . . . no
Cu6 Al2 C3_1 C4_1 -52.5(11) . . . . no
Cu6 Al2 C3_1 C8_1 71.2(13) . . . . no
C1_1 Al2 C3_1 C2_1 -38.0(8) . . . . no
C1_1 Al2 C3_1 C4_1 79.1(8) . . . . no
C1_1 Al2 C3_1 C8_1 -157.3(12) . . . . no
C2_1 Al2 C3_1 C4_1 117.0(11) . . . . no
C2_1 Al2 C3_1 C8_1 -119.3(14) . . . . no
C4_1 Al2 C3_1 C2_1 -117.0(11) . . . . no
C4_1 Al2 C3_1 C8_1 123.7(14) . . . . no
C5_1 Al2 C3_1 C2_1 -79.3(8) . . . . no
C5_1 Al2 C3_1 C4_1 37.7(7) . . . . no
C5_1 Al2 C3_1 C8_1 161.4(12) . . . . no
Cu3 Al2 C3_1 C2_1 -4.4(12) 2_555 . . . no
Cu3 Al2 C3_1 C4_1 112.6(8) 2_555 . . . no
Cu3 Al2 C3_1 C8_1 -123.7(10) 2_555 . . . no
Cu2 Al2 C3_1 C2_1 74.1(8) 4_555 . . . no
Cu2 Al2 C3_1 C4_1 -168.9(6) 4_555 . . . no
Cu2 Al2 C3_1 C8_1 -45.2(11) 4_555 . . . no
Cu6 Al2 C3_1 C2_1 83.0(8) 4_555 . . . no
Cu6 Al2 C3_1 C4_1 -160.0(6) 4_555 . . . no
Cu6 Al2 C3_1 C8_1 -36.3(12) 4_555 . . . no
C1_1 Al2 C3_1 C2_1 -44.8(8) 4_555 . . . no
C1_1 Al2 C3_1 C4_1 72.2(8) 4_555 . . . no
C1_1 Al2 C3_1 C8_1 -164.2(12) 4_555 . . . no
C2_1 Al2 C3_1 C2_1 -86.9(9) 4_555 . . . no
C2_1 Al2 C3_1 C4_1 30.1(7) 4_555 . . . no
C2_1 Al2 C3_1 C8_1 153.8(12) 4_555 . . . no
C3_1 Al2 C3_1 C2_1 -123.5(13) 4_555 . . . no
C3_1 Al2 C3_1 C4_1 -6.5(9) 4_555 . . . no
C3_1 Al2 C3_1 C8_1 117.2(15) 4_555 . . . no
C4_1 Al2 C3_1 C2_1 30(3) 4_555 . . . no
C4_1 Al2 C3_1 C4_1 147(3) 4_555 . . . no
C4_1 Al2 C3_1 C8_1 -89(3) 4_555 . . . no
C5_1 Al2 C3_1 C2_1 -6.5(8) 4_555 . . . no
C5_1 Al2 C3_1 C4_1 110.5(10) 4_555 . . . no
C5_1 Al2 C3_1 C8_1 -125.9(13) 4_555 . . . no
Cu1 Al2 C4_1 C3_1 90.6(7) . . . . no
Cu1 Al2 C4_1 C5_1 -153.8(7) . . . . no
Cu1 Al2 C4_1 C7_1 -28.9(11) . . . . no
Cu2 Al2 C4_1 C3_1 159.0(6) . . . . no
Cu2 Al2 C4_1 C5_1 -85.4(7) . . . . no
Cu2 Al2 C4_1 C7_1 39.5(11) . . . . no
Cu5 Al2 C4_1 C3_1 98.1(7) . . . . no
Cu5 Al2 C4_1 C5_1 -146.3(6) . . . . no
Cu5 Al2 C4_1 C7_1 -21.4(12) . . . . no
Cu6 Al2 C4_1 C3_1 152.6(6) . . . . no
Cu6 Al2 C4_1 C5_1 -91.8(8) . . . . no
Cu6 Al2 C4_1 C7_1 33.1(11) . . . . no
C1_1 Al2 C4_1 C3_1 -79.5(8) . . . . no
C1_1 Al2 C4_1 C5_1 36.1(8) . . . . no
C1_1 Al2 C4_1 C7_1 161.0(12) . . . . no
C2_1 Al2 C4_1 C3_1 -37.5(7) . . . . no
C2_1 Al2 C4_1 C5_1 78.1(8) . . . . no
C2_1 Al2 C4_1 C7_1 -157.0(12) . . . . no
C3_1 Al2 C4_1 C5_1 115.6(11) . . . . no
C3_1 Al2 C4_1 C7_1 -119.5(13) . . . . no
C5_1 Al2 C4_1 C3_1 -115.6(11) . . . . no
C5_1 Al2 C4_1 C7_1 124.9(14) . . . . no
Cu3 Al2 C4_1 C3_1 -131.7(7) 2_555 . . . no
Cu3 Al2 C4_1 C5_1 -16.1(11) 2_555 . . . no
Cu3 Al2 C4_1 C7_1 108.8(10) 2_555 . . . no
Cu4 Al2 C4_1 C3_1 -158.3(7) 2_555 . . . no
Cu4 Al2 C4_1 C5_1 -42.7(13) 2_555 . . . no
Cu4 Al2 C4_1 C7_1 82.2(13) 2_555 . . . no
Cu2 Al2 C4_1 C3_1 19.5(11) 4_555 . . . no
Cu2 Al2 C4_1 C5_1 135.1(7) 4_555 . . . no
Cu2 Al2 C4_1 C7_1 -100.0(12) 4_555 . . . no
Cu6 Al2 C4_1 C3_1 47.5(13) 4_555 . . . no
Cu6 Al2 C4_1 C5_1 163.1(7) 4_555 . . . no
Cu6 Al2 C4_1 C7_1 -71.9(15) 4_555 . . . no
C1_1 Al2 C4_1 C3_1 -86.1(8) 4_555 . . . no
C1_1 Al2 C4_1 C5_1 29.5(7) 4_555 . . . no
C1_1 Al2 C4_1 C7_1 154.4(12) 4_555 . . . no
C2_1 Al2 C4_1 C3_1 -121.6(13) 4_555 . . . no
C2_1 Al2 C4_1 C5_1 -6.0(9) 4_555 . . . no
C2_1 Al2 C4_1 C7_1 118.9(16) 4_555 . . . no
C3_1 Al2 C4_1 C3_1 21(3) 4_555 . . . no
C3_1 Al2 C4_1 C5_1 137(3) 4_555 . . . no
C3_1 Al2 C4_1 C7_1 -98(3) 4_555 . . . no
C4_1 Al2 C4_1 C3_1 -6.7(7) 4_555 . . . no
C4_1 Al2 C4_1 C5_1 108.9(10) 4_555 . . . no
C4_1 Al2 C4_1 C7_1 -126.2(12) 4_555 . . . no
C5_1 Al2 C4_1 C3_1 -45.2(7) 4_555 . . . no
C5_1 Al2 C4_1 C5_1 70.4(8) 4_555 . . . no
C5_1 Al2 C4_1 C7_1 -164.7(12) 4_555 . . . no
Cu1 Al2 C5_1 C1_1 157.9(5) . . . . no
Cu1 Al2 C5_1 C4_1 39.3(10) . . . . no
Cu1 Al2 C5_1 C6_1 -76.1(11) . . . . no
Cu2 Al2 C5_1 C1_1 -138.1(6) . . . . no
Cu2 Al2 C5_1 C4_1 103.3(7) . . . . no
Cu2 Al2 C5_1 C6_1 -12.0(10) . . . . no
Cu5 Al2 C5_1 C1_1 -179.9(5) . . . . no
Cu5 Al2 C5_1 C4_1 61.5(10) . . . . no
Cu5 Al2 C5_1 C6_1 -53.8(12) . . . . no
Cu6 Al2 C5_1 C1_1 -133.1(6) . . . . no
Cu6 Al2 C5_1 C4_1 108.3(7) . . . . no
Cu6 Al2 C5_1 C6_1 -7.0(11) . . . . no
C1_1 Al2 C5_1 C4_1 -118.6(11) . . . . no
C1_1 Al2 C5_1 C6_1 126.1(12) . . . . no
C2_1 Al2 C5_1 C1_1 37.8(6) . . . . no
C2_1 Al2 C5_1 C4_1 -80.9(8) . . . . no
C2_1 Al2 C5_1 C6_1 163.8(11) . . . . no
C3_1 Al2 C5_1 C1_1 80.4(7) . . . . no
C3_1 Al2 C5_1 C4_1 -38.2(7) . . . . no
C3_1 Al2 C5_1 C6_1 -153.5(11) . . . . no
C4_1 Al2 C5_1 C1_1 118.6(11) . . . . no
C4_1 Al2 C5_1 C6_1 -115.3(13) . . . . no
Cu3 Al2 C5_1 C1_1 -71.2(6) 2_555 . . . no
Cu3 Al2 C5_1 C4_1 170.2(7) 2_555 . . . no
Cu3 Al2 C5_1 C6_1 54.9(10) 2_555 . . . no
Cu4 Al2 C5_1 C1_1 -81.2(7) 2_555 . . . no
Cu4 Al2 C5_1 C4_1 160.2(6) 2_555 . . . no
Cu4 Al2 C5_1 C6_1 44.8(11) 2_555 . . . no
Cu2 Al2 C5_1 C1_1 2.1(12) 4_555 . . . no
Cu2 Al2 C5_1 C4_1 -116.6(8) 4_555 . . . no
Cu2 Al2 C5_1 C6_1 128.1(10) 4_555 . . . no
C1_1 Al2 C5_1 C1_1 -5.6(7) 4_555 . . . no
C1_1 Al2 C5_1 C4_1 -124.2(12) 4_555 . . . no
C1_1 Al2 C5_1 C6_1 120.5(13) 4_555 . . . no
C2_1 Al2 C5_1 C1_1 143(4) 4_555 . . . no
C2_1 Al2 C5_1 C4_1 25(4) 4_555 . . . no
C2_1 Al2 C5_1 C6_1 -91(4) 4_555 . . . no
C3_1 Al2 C5_1 C1_1 109.9(9) 4_555 . . . no
C3_1 Al2 C5_1 C4_1 -8.7(8) 4_555 . . . no
C3_1 Al2 C5_1 C6_1 -124.1(12) 4_555 . . . no
C4_1 Al2 C5_1 C1_1 71.3(7) 4_555 . . . no
C4_1 Al2 C5_1 C4_1 -47.3(7) 4_555 . . . no
C4_1 Al2 C5_1 C6_1 -162.6(11) 4_555 . . . no
C5_1 Al2 C5_1 C1_1 30.2(6) 4_555 . . . no
C5_1 Al2 C5_1 C4_1 -88.4(8) 4_555 . . . no
C5_1 Al2 C5_1 C6_1 156.3(11) 4_555 . . . no
Al1 C1 C2 C5 -63.0(4) . . . . no
Al1 C1 C2 C10 120.1(6) . . . . no
C3 C1 C2 Al1 63.3(4) . . . . no
C3 C1 C2 C5 0.4(6) . . . . no
C3 C1 C2 C10 -176.6(5) . . . . no
C9 C1 C2 Al1 -121.7(6) . . . . no
C9 C1 C2 C5 175.3(5) . . . . no
C9 C1 C2 C10 -1.6(9) . . . . no
Al1 C1 C3 C4 63.5(4) . . . . no
Al1 C1 C3 C8 -116.6(6) . . . . no
C2 C1 C3 Al1 -63.7(4) . . . . no
C2 C1 C3 C4 -0.2(6) . . . . no
C2 C1 C3 C8 179.8(5) . . . . no
C9 C1 C3 Al1 121.5(6) . . . . no
C9 C1 C3 C4 -175.0(5) . . . . no
C9 C1 C3 C8 4.9(9) . . . . no
Al2 C1_1 C2_1 C3_1 -64.4(11) . . . . no
Al2 C1_1 C2_1 C9_1 115.4(18) . . . . no
C5_1 C1_1 C2_1 Al2 65.0(10) . . . . no
C5_1 C1_1 C2_1 C3_1 0.6(16) . . . . no
C5_1 C1_1 C2_1 C9_1 -179.6(17) . . . . no
C10_1 C1_1 C2_1 Al2 -116.3(11) . . . . no
C10_1 C1_1 C2_1 C3_1 179.3(12) . . . . no
C10_1 C1_1 C2_1 C9_1 -1(2) . . . . no
Al2 C1_1 C5_1 C4_1 60.8(12) . . . . no
Al2 C1_1 C5_1 C6_1 -117.2(19) . . . . no
C2_1 C1_1 C5_1 Al2 -63.2(9) . . . . no
C2_1 C1_1 C5_1 C4_1 -2.3(17) . . . . no
C2_1 C1_1 C5_1 C6_1 179.6(17) . . . . no
C10_1 C1_1 C5_1 Al2 118.1(11) . . . . no
C10_1 C1_1 C5_1 C4_1 178.9(12) . . . . no
C10_1 C1_1 C5_1 C6_1 1(2) . . . . no
Al1 C2 C5 C4 -63.0(4) . . . . no
Al1 C2 C5 C6 118.1(6) . . . . no
C1 C2 C5 Al1 62.6(4) . . . . no
C1 C2 C5 C4 -0.4(6) . . . . no
C1 C2 C5 C6 -179.3(6) . . . . no
C10 C2 C5 Al1 -120.5(6) . . . . no
C10 C2 C5 C4 176.5(5) . . . . no
C10 C2 C5 C6 -2.4(9) . . . . no
Al2 C2_1 C3_1 C4_1 -63.1(12) . . . . no
Al2 C2_1 C3_1 C8_1 117.5(17) . . . . no
C1_1 C2_1 C3_1 Al2 64.5(9) . . . . no
C1_1 C2_1 C3_1 C4_1 1.4(18) . . . . no
C1_1 C2_1 C3_1 C8_1 -178.0(16) . . . . no
C9_1 C2_1 C3_1 Al2 -115.4(18) . . . . no
C9_1 C2_1 C3_1 C4_1 -178.5(17) . . . . no
C9_1 C2_1 C3_1 C8_1 2(3) . . . . no
Al1 C3 C4 C5 62.9(4) . . . . no
Al1 C3 C4 C7 -117.1(6) . . . . no
C1 C3 C4 Al1 -63.0(4) . . . . no
C1 C3 C4 C5 -0.1(6) . . . . no
C1 C3 C4 C7 179.9(5) . . . . no
C8 C3 C4 Al1 117.1(6) . . . . no
C8 C3 C4 C5 180.0(5) . . . . no
C8 C3 C4 C7 0.0(9) . . . . no
Al2 C3_1 C4_1 C5_1 -65.0(12) . . . . no
Al2 C3_1 C4_1 C7_1 120.7(17) . . . . no
C2_1 C3_1 C4_1 Al2 62.2(11) . . . . no
C2_1 C3_1 C4_1 C5_1 -2.8(19) . . . . no
C2_1 C3_1 C4_1 C7_1 -177.1(16) . . . . no
C8_1 C3_1 C4_1 Al2 -118.4(19) . . . . no
C8_1 C3_1 C4_1 C5_1 176.6(17) . . . . no
C8_1 C3_1 C4_1 C7_1 2(3) . . . . no
Al1 C4 C5 C2 63.2(4) . . . . no
Al1 C4 C5 C6 -118.0(6) . . . . no
C3 C4 C5 Al1 -62.9(4) . . . . no
C3 C4 C5 C2 0.3(6) . . . . no
C3 C4 C5 C6 179.2(6) . . . . no
C7 C4 C5 Al1 117.1(6) . . . . no
C7 C4 C5 C2 -179.7(5) . . . . no
C7 C4 C5 C6 -0.9(9) . . . . no
Al2 C4_1 C5_1 C1_1 -60.6(10) . . . . no
Al2 C4_1 C5_1 C6_1 117.7(16) . . . . no
C3_1 C4_1 C5_1 Al2 63.8(12) . . . . no
C3_1 C4_1 C5_1 C1_1 3.2(19) . . . . no
C3_1 C4_1 C5_1 C6_1 -178.6(16) . . . . no
C7_1 C4_1 C5_1 Al2 -122.2(19) . . . . no
C7_1 C4_1 C5_1 C1_1 177.2(16) . . . . no
C7_1 C4_1 C5_1 C6_1 -5(3) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2054081'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H45 Al Cu2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C30 H45 Al Cu2'
_chemical_formula_iupac          ?
_chemical_formula_weight         559.74
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.6817(8)
_cell_length_b                   10.6837(8)
_cell_length_c                   15.0961(12)
_cell_angle_alpha                75.703(2)
_cell_angle_beta                 72.180(2)
_cell_angle_gamma                60.202(2)
_cell_volume                     1413.85(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9358
_cell_measurement_theta_min      2.3067
_cell_measurement_theta_max      25.6153
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'yellow orange'

_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.025
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    1.551
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_T_max  0.7452
#===============================================================================

# 7. EXPERIMENTAL DATA


_exptl_special_details           
;
Diffractometer operator             M. Schuetz
scanspeed                           25 s per frame
dx                                  39.958 mm
2750 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            60165
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5328
# number of observed reflections (> n sig(I))
_reflns_number_gt                5128
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0095P)²+3.6287P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5328
_refine_ls_number_parameters     334
_refine_ls_number_restraints     145
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.5772(8) 0.5607(10) 0.2482(6) 0.352(2) 0.0094(6) d DUP A 1
Cu2 Cu Uani 0.3357(12) 0.7190(8) 0.2528(7) 0.352(2) 0.0088(6) d DUP A 1
Cu3 Cu Uani 0.5716(8) 0.5491(10) 0.2625(8) 0.357(2) 0.0094(6) d DUP A 2
Cu4 Cu Uani 0.4168(10) 0.4651(6) 0.2577(6) 0.357(2) 0.0091(6) d DUP A 2
Cu5 Cu Uani 0.3316(11) 0.7192(9) 0.2423(7) 0.292(2) 0.0088(6) d DUP A 3
Cu6 Cu Uani 0.4087(11) 0.4797(9) 0.2424(6) 0.292(2) 0.0091(6) d DUP A 3
Al1 Al Uani 0.4041(17) 0.4767(16) 0.2526(13) 0.352(2) 0.0091(6) d DUP A 1
Al2 Al Uani 0.3275(17) 0.7146(15) 0.2367(11) 0.357(2) 0.0088(6) d DUP A 2
Al3 Al Uani 0.5785(18) 0.5431(17) 0.258(2) 0.292(2) 0.0094(6) d DUP A 3
C004 C Uani 0.1884(3) 0.9118(3) 0.3214(2) 1.000 0.0180(8) d . . .
C005 C Uani 0.5132(3) 0.2480(3) 0.2162(2) 1.000 0.0146(8) d . . .
C006 C Uani 0.1005(3) 0.8608(3) 0.3021(2) 1.000 0.0209(9) d . . .
C007 C Uani 0.4435(3) 0.2493(3) 0.3139(2) 1.000 0.0177(9) d . . .
C008 C Uani 0.4024(3) 0.3405(3) 0.1640(2) 1.000 0.0167(9) d . . .
C009 C Uani 0.7050(3) 0.6356(3) 0.2920(2) 1.000 0.0144(8) d . . .
C00U C Uani 0.1723(4) 0.3633(4) 0.4104(3) 1.000 0.0410(12) d . . .
C00V C Uani 0.2679(5) 0.9753(4) 0.0592(3) 1.000 0.0461(13) d . . .
C00W C Uani -0.0068(4) 0.8128(4) 0.3730(3) 1.000 0.0373(11) d . . .
C00X C Uani 0.0438(4) 0.8455(4) 0.1476(3) 1.000 0.0430(14) d . . .
C00P C Uani 0.4248(4) 0.3620(4) 0.0593(2) 1.000 0.0300(11) d . . .
C00T C Uani 0.1139(4) 0.4812(4) 0.2067(3) 1.000 0.0418(14) d . . .
C00O C Uani 0.5173(5) 0.1579(4) 0.3938(2) 1.000 0.0329(11) d . . .
C00Q C Uani 0.8921(3) 0.3876(4) 0.1013(2) 1.000 0.0231(9) d . . .
C00S C Uani 0.3516(4) 1.0358(4) 0.2221(3) 1.000 0.0404(13) d . . .
C00R C Uani 0.1915(4) 0.9274(4) 0.4169(2) 1.000 0.0332(11) d . . .
C00G C Uani 0.1223(4) 0.8731(3) 0.2023(2) 1.000 0.0236(9) d . . .
C00D C Uani 0.2234(4) 0.9306(3) 0.1620(2) 1.000 0.0229(9) d . . .
C00I C Uani 0.8133(3) 0.4617(3) 0.1893(2) 1.000 0.0144(8) d . . .
C00M C Uani 0.2637(3) 0.3982(3) 0.2294(2) 1.000 0.0211(9) d . . .
C00K C Uani 0.7975(3) 0.3906(3) 0.2829(2) 1.000 0.0148(8) d . . .
C00L C Uani 0.2901(3) 0.3422(3) 0.3212(2) 1.000 0.0218(9) d . . .
C00J C Uani 0.6720(3) 0.1529(4) 0.1761(2) 1.000 0.0254(10) d . . .
C00F C Uani 0.7609(3) 0.7247(3) 0.1128(2) 1.000 0.0211(9) d . . .
C00N C Uani 0.8633(4) 0.2300(3) 0.3111(2) 1.000 0.0260(10) d . . .
C00H C Uani 0.7017(4) 0.4699(3) 0.4507(2) 1.000 0.0216(9) d . . .
C00E C Uani 0.7302(3) 0.4983(3) 0.3458(2) 1.000 0.0138(8) d . . .
C00C C Uani 0.7565(3) 0.6124(3) 0.1946(2) 1.000 0.0138(8) d . . .
C00B C Uani 0.6516(4) 0.7737(3) 0.3308(2) 1.000 0.0216(9) d . . .
C00A C Uani 0.2633(3) 0.9560(3) 0.2342(2) 1.000 0.0203(9) d . . .
H00A H Uiso 0.09113 0.46195 0.40566 1.000 0.0610 c RU . .
H00B H Uiso 0.21461 0.34878 0.46345 1.000 0.0610 c RU . .
H00C H Uiso 0.13468 0.29283 0.41997 1.000 0.0610 c RU . .
H00D H Uiso 0.26814 0.91142 0.02231 1.000 0.0690 c RU . .
H00E H Uiso 0.36715 0.96761 0.04543 1.000 0.0690 c RU . .
H00F H Uiso 0.19746 1.07585 0.04293 1.000 0.0690 c RU . .
H00G H Uiso -0.10512 0.89624 0.38365 1.000 0.0560 c RU . .
H00H H Uiso 0.02661 0.77311 0.43213 1.000 0.0560 c RU . .
H00I H Uiso -0.01138 0.73804 0.34931 1.000 0.0560 c RU . .
H00J H Uiso -0.01175 0.93597 0.11083 1.000 0.0650 c RU . .
H00K H Uiso -0.02439 0.81022 0.19085 1.000 0.0650 c RU . .
H00L H Uiso 0.11656 0.77239 0.10529 1.000 0.0650 c RU . .
H00M H Uiso 0.52624 0.34696 0.03083 1.000 0.0450 c RU . .
H00N H Uiso 0.35514 0.46092 0.03934 1.000 0.0450 c RU . .
H00O H Uiso 0.40777 0.29208 0.03944 1.000 0.0450 c RU . .
H00P H Uiso 0.12259 0.52637 0.14166 1.000 0.0630 c RU . .
H00Q H Uiso 0.04931 0.55670 0.24870 1.000 0.0630 c RU . .
H00R H Uiso 0.07175 0.41486 0.21487 1.000 0.0630 c RU . .
H00S H Uiso 0.62219 0.09616 0.36904 1.000 0.0500 c RU . .
H00T H Uiso 0.46983 0.09684 0.42925 1.000 0.0500 c RU . .
H00U H Uiso 0.50809 0.22123 0.43511 1.000 0.0500 c RU . .
H00V H Uiso 0.85060 0.45404 0.04853 1.000 0.0350 c RU . .
H00W H Uiso 0.87948 0.30037 0.10946 1.000 0.0350 c RU . .
H00X H Uiso 0.99764 0.36017 0.08884 1.000 0.0350 c RU . .
H00Y H Uiso 0.44179 0.99638 0.17349 1.000 0.0610 c RU . .
H00Z H Uiso 0.37824 1.02378 0.28139 1.000 0.0610 c RU . .
H010 H Uiso 0.29241 1.13927 0.20360 1.000 0.0610 c RU . .
H011 H Uiso 0.29367 0.89439 0.42010 1.000 0.0500 c RU . .
H012 H Uiso 0.15070 0.86842 0.46447 1.000 0.0500 c RU . .
H013 H Uiso 0.13201 1.02950 0.42827 1.000 0.0500 c RU . .
H014 H Uiso 0.70926 0.20732 0.12197 1.000 0.0380 c RU . .
H015 H Uiso 0.68072 0.06767 0.15627 1.000 0.0380 c RU . .
H016 H Uiso 0.72992 0.12146 0.22375 1.000 0.0380 c RU . .
H017 H Uiso 0.74347 0.70370 0.05929 1.000 0.0320 c RU . .
H018 H Uiso 0.85802 0.72266 0.09596 1.000 0.0320 c RU . .
H019 H Uiso 0.68407 0.82103 0.12977 1.000 0.0320 c RU . .
H01A H Uiso 0.89058 0.18010 0.25667 1.000 0.0390 c RU . .
H01B H Uiso 0.79081 0.20679 0.36027 1.000 0.0390 c RU . .
H01C H Uiso 0.95158 0.19813 0.33482 1.000 0.0390 c RU . .
H01D H Uiso 0.79310 0.43653 0.47121 1.000 0.0320 c RU . .
H01E H Uiso 0.66811 0.39497 0.47170 1.000 0.0320 c RU . .
H01F H Uiso 0.62542 0.55948 0.47762 1.000 0.0320 c RU . .
H01G H Uiso 0.63525 0.85376 0.27996 1.000 0.0320 c RU . .
H01H H Uiso 0.72591 0.76438 0.36062 1.000 0.0320 c RU . .
H01I H Uiso 0.55870 0.79356 0.37727 1.000 0.0320 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.40(2) . . yes
Cu1 C009 2.200(11) . . yes
Cu1 C00I 2.170(11) . . yes
Cu1 C00K 2.269(10) . . yes
Cu1 C00E 2.279(10) . . yes
Cu1 C00C 2.124(11) . . yes
Cu2 Al1 2.315(17) . . yes
Cu2 C004 2.151(9) . . yes
Cu2 C006 2.189(12) . . yes
Cu2 C00G 2.281(12) . . yes
Cu2 C00D 2.282(9) . . yes
Cu2 C00A 2.219(8) . . yes
Cu3 Al2 2.40(2) . . yes
Cu3 C009 2.232(11) . . yes
Cu3 C00I 2.264(11) . . yes
Cu3 C00K 2.218(11) . . yes
Cu3 C00E 2.191(11) . . yes
Cu3 C00C 2.270(11) . . yes
Cu4 Al2 2.314(15) . . yes
Cu4 C005 2.187(7) . . yes
Cu4 C007 2.155(7) . . yes
Cu4 C008 2.250(9) . . yes
Cu4 C00M 2.260(12) . . yes
Cu4 C00L 2.197(11) . . yes
Cu5 Al3 2.41(2) . . yes
Cu5 C004 2.229(9) . . yes
Cu5 C006 2.190(11) . . yes
Cu5 C00G 2.179(12) . . yes
Cu5 C00D 2.195(10) . . yes
Cu5 C00A 2.239(9) . . yes
Cu6 Al3 2.32(3) . . yes
Cu6 C005 2.235(9) . . yes
Cu6 C007 2.321(9) . . yes
Cu6 C008 2.153(11) . . yes
Cu6 C00M 2.192(13) . . yes
Cu6 C00L 2.290(12) . . yes
Al1 C005 2.252(16) . . yes
Al1 C007 2.247(16) . . yes
Al1 C008 2.216(18) . . yes
Al1 C00M 2.19(2) . . yes
Al1 C00L 2.203(19) . . yes
Al2 C004 2.310(15) . . yes
Al2 C006 2.197(17) . . yes
Al2 C00G 2.125(18) . . yes
Al2 C00D 2.183(15) . . yes
Al2 C00A 2.309(15) . . yes
Al3 C009 2.25(2) . . yes
Al3 C00I 2.19(2) . . yes
Al3 C00K 2.17(2) . . yes
Al3 C00E 2.20(3) . . yes
Al3 C00C 2.24(2) . . yes
C004 C006 1.420(5) . . no
C004 C00R 1.504(4) . . no
C004 C00A 1.421(4) . . no
C005 C007 1.434(4) . . no
C005 C008 1.422(5) . . no
C005 C00J 1.496(5) . . no
C006 C00W 1.511(6) . . no
C006 C00G 1.435(4) . . no
C007 C00O 1.505(5) . . no
C007 C00L 1.418(5) . . no
C008 C00P 1.501(4) . . no
C008 C00M 1.431(5) . . no
C009 C00E 1.427(4) . . no
C009 C00C 1.441(4) . . no
C009 C00B 1.494(4) . . no
C00U C00L 1.509(5) . . no
C00V C00D 1.507(5) . . no
C00X C00G 1.504(6) . . no
C00T C00M 1.497(6) . . no
C00Q C00I 1.508(4) . . no
C00S C00A 1.506(6) . . no
C00G C00D 1.409(6) . . no
C00D C00A 1.410(5) . . no
C00I C00K 1.433(4) . . no
C00I C00C 1.425(4) . . no
C00M C00L 1.421(4) . . no
C00K C00N 1.498(4) . . no
C00K C00E 1.429(4) . . no
C00F C00C 1.502(4) . . no
C00H C00E 1.501(4) . . no
C00U H00A 0.9800 . . no
C00U H00B 0.9800 . . no
C00U H00C 0.9800 . . no
C00V H00D 0.9800 . . no
C00V H00E 0.9800 . . no
C00V H00F 0.9800 . . no
C00W H00G 0.9800 . . no
C00W H00H 0.9800 . . no
C00W H00I 0.9800 . . no
C00X H00J 0.9800 . . no
C00X H00K 0.9800 . . no
C00X H00L 0.9800 . . no
C00P H00M 0.9800 . . no
C00P H00N 0.9800 . . no
C00P H00O 0.9800 . . no
C00T H00P 0.9800 . . no
C00T H00Q 0.9800 . . no
C00T H00R 0.9800 . . no
C00O H00S 0.9800 . . no
C00O H00T 0.9800 . . no
C00O H00U 0.9800 . . no
C00Q H00V 0.9800 . . no
C00Q H00W 0.9800 . . no
C00Q H00X 0.9800 . . no
C00S H00Y 0.9800 . . no
C00S H00Z 0.9800 . . no
C00S H010 0.9800 . . no
C00R H011 0.9800 . . no
C00R H012 0.9800 . . no
C00R H013 0.9800 . . no
C00J H014 0.9800 . . no
C00J H015 0.9800 . . no
C00J H016 0.9800 . . no
C00F H017 0.9800 . . no
C00F H018 0.9800 . . no
C00F H019 0.9800 . . no
C00N H01A 0.9800 . . no
C00N H01B 0.9800 . . no
C00N H01C 0.9800 . . no
C00H H01D 0.9800 . . no
C00H H01E 0.9800 . . no
C00H H01F 0.9800 . . no
C00B H01G 0.9800 . . no
C00B H01H 0.9800 . . no
C00B H01I 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 Cu1 C009 161.8(6) . . . yes
Al1 Cu1 C00I 127.7(6) . . . yes
Al1 Cu1 C00K 116.8(6) . . . yes
Al1 Cu1 C00E 130.8(6) . . . yes
Al1 Cu1 C00C 159.1(6) . . . yes
C009 Cu1 C00I 64.1(3) . . . yes
C009 Cu1 C00K 62.5(3) . . . yes
C009 Cu1 C00E 37.11(19) . . . yes
C009 Cu1 C00C 38.9(2) . . . yes
C00I Cu1 C00K 37.6(2) . . . yes
C00I Cu1 C00E 62.6(3) . . . yes
C00I Cu1 C00C 38.7(2) . . . yes
C00K Cu1 C00E 36.63(19) . . . yes
C00K Cu1 C00C 63.4(3) . . . yes
C00E Cu1 C00C 63.3(3) . . . yes
Al1 Cu2 C004 146.3(7) . . . yes
Al1 Cu2 C006 116.8(8) . . . yes
Al1 Cu2 C00G 113.2(7) . . . yes
Al1 Cu2 C00D 135.9(7) . . . yes
Al1 Cu2 C00A 172.2(7) . . . yes
C004 Cu2 C006 38.2(2) . . . yes
C004 Cu2 C00G 62.8(3) . . . yes
C004 Cu2 C00D 62.2(2) . . . yes
C004 Cu2 C00A 37.92(17) . . . yes
C006 Cu2 C00G 37.4(2) . . . yes
C006 Cu2 C00D 61.6(3) . . . yes
C006 Cu2 C00A 62.7(3) . . . yes
C00G Cu2 C00D 36.0(2) . . . yes
C00G Cu2 C00A 61.3(3) . . . yes
C00D Cu2 C00A 36.48(18) . . . yes
Al2 Cu3 C009 119.2(6) . . . yes
Al2 Cu3 C00I 142.1(7) . . . yes
Al2 Cu3 C00K 177.8(7) . . . yes
Al2 Cu3 C00E 144.4(6) . . . yes
Al2 Cu3 C00C 118.8(6) . . . yes
C009 Cu3 C00I 62.1(3) . . . yes
C009 Cu3 C00K 62.8(3) . . . yes
C009 Cu3 C00E 37.6(2) . . . yes
C009 Cu3 C00C 37.3(2) . . . yes
C00I Cu3 C00K 37.3(2) . . . yes
C00I Cu3 C00E 62.5(3) . . . yes
C00I Cu3 C00C 36.6(2) . . . yes
C00K Cu3 C00E 37.8(2) . . . yes
C00K Cu3 C00C 62.0(3) . . . yes
C00E Cu3 C00C 62.4(3) . . . yes
Al2 Cu4 C005 156.8(6) . . . yes
Al2 Cu4 C007 162.3(6) . . . yes
Al2 Cu4 C008 124.2(6) . . . yes
Al2 Cu4 C00M 112.2(6) . . . yes
Al2 Cu4 C00L 127.6(7) . . . yes
C005 Cu4 C007 38.57(15) . . . yes
C005 Cu4 C008 37.35(17) . . . yes
C005 Cu4 C00M 62.3(3) . . . yes
C005 Cu4 C00L 63.3(2) . . . yes
C007 Cu4 C008 63.3(2) . . . yes
C007 Cu4 C00M 62.9(3) . . . yes
C007 Cu4 C00L 38.00(19) . . . yes
C008 Cu4 C00M 37.0(2) . . . yes
C008 Cu4 C00L 62.5(3) . . . yes
C00M Cu4 C00L 37.2(2) . . . yes
Al3 Cu5 C004 125.0(8) . . . yes
Al3 Cu5 C006 151.6(8) . . . yes
Al3 Cu5 C00G 170.0(8) . . . yes
Al3 Cu5 C00D 137.8(8) . . . yes
Al3 Cu5 C00A 119.6(7) . . . yes
C004 Cu5 C006 37.5(2) . . . yes
C004 Cu5 C00G 63.2(3) . . . yes
C004 Cu5 C00D 62.4(3) . . . yes
C004 Cu5 C00A 37.09(18) . . . yes
C006 Cu5 C00G 38.4(2) . . . yes
C006 Cu5 C00D 63.0(3) . . . yes
C006 Cu5 C00A 62.4(3) . . . yes
C00G Cu5 C00D 37.6(2) . . . yes
C00G Cu5 C00A 62.6(3) . . . yes
C00D Cu5 C00A 37.07(19) . . . yes
Al3 Cu6 C005 112.1(6) . . . yes
Al3 Cu6 C007 113.8(7) . . . yes
Al3 Cu6 C008 138.2(8) . . . yes
Al3 Cu6 C00M 174.6(6) . . . yes
Al3 Cu6 C00L 140.3(8) . . . yes
C005 Cu6 C007 36.64(17) . . . yes
C005 Cu6 C008 37.76(19) . . . yes
C005 Cu6 C00M 62.7(3) . . . yes
C005 Cu6 C00L 61.1(3) . . . yes
C007 Cu6 C008 62.2(3) . . . yes
C007 Cu6 C00M 61.3(3) . . . yes
C007 Cu6 C00L 35.80(19) . . . yes
C008 Cu6 C00M 38.4(2) . . . yes
C008 Cu6 C00L 62.5(3) . . . yes
C00M Cu6 C00L 36.9(2) . . . yes
Cu1 Al1 Cu2 57.4(6) . . . yes
Cu1 Al1 C005 113.3(8) . . . yes
Cu1 Al1 C007 120.6(8) . . . yes
Cu1 Al1 C008 132.9(9) . . . yes
Cu1 Al1 C00M 169.6(10) . . . yes
Cu1 Al1 C00L 150.6(9) . . . yes
Cu2 Al1 C005 164.4(10) . . . yes
Cu2 Al1 C007 157.0(9) . . . yes
Cu2 Al1 C008 138.0(9) . . . yes
Cu2 Al1 C00M 124.2(9) . . . yes
Cu2 Al1 C00L 132.5(9) . . . yes
C005 Al1 C007 37.2(3) . . . yes
C005 Al1 C008 37.1(3) . . . yes
C005 Al1 C00M 62.4(5) . . . yes
C005 Al1 C00L 62.2(5) . . . yes
C007 Al1 C008 62.5(4) . . . yes
C007 Al1 C00M 62.6(5) . . . yes
C007 Al1 C00L 37.1(3) . . . yes
C008 Al1 C00M 37.9(3) . . . yes
C008 Al1 C00L 63.0(5) . . . yes
C00M Al1 C00L 37.8(3) . . . yes
Cu3 Al2 Cu4 57.3(5) . . . yes
Cu3 Al2 C004 117.7(8) . . . yes
Cu3 Al2 C006 145.0(8) . . . yes
Cu3 Al2 C00G 173.9(9) . . . yes
Cu3 Al2 C00D 135.9(9) . . . yes
Cu3 Al2 C00A 114.1(9) . . . yes
Cu4 Al2 C004 140.2(8) . . . yes
Cu4 Al2 C006 121.9(9) . . . yes
Cu4 Al2 C00G 126.9(10) . . . yes
Cu4 Al2 C00D 153.4(9) . . . yes
Cu4 Al2 C00A 169.8(9) . . . yes
C004 Al2 C006 36.6(3) . . . yes
C004 Al2 C00G 62.6(4) . . . yes
C004 Al2 C00D 61.3(4) . . . yes
C004 Al2 C00A 35.8(2) . . . yes
C006 Al2 C00G 38.7(3) . . . yes
C006 Al2 C00D 63.1(4) . . . yes
C006 Al2 C00A 61.1(4) . . . yes
C00G Al2 C00D 38.2(3) . . . yes
C00G Al2 C00A 62.2(4) . . . yes
C00D Al2 C00A 36.5(3) . . . yes
Cu5 Al3 Cu6 57.3(6) . . . yes
Cu5 Al3 C009 113.9(7) . . . yes
Cu5 Al3 C00I 144.6(13) . . . yes
Cu5 Al3 C00K 175.3(13) . . . yes
Cu5 Al3 C00E 137.3(11) . . . yes
Cu5 Al3 C00C 117.0(9) . . . yes
Cu6 Al3 C009 168.6(11) . . . yes
Cu6 Al3 C00I 128.4(10) . . . yes
Cu6 Al3 C00K 125.1(8) . . . yes
Cu6 Al3 C00E 143.3(12) . . . yes
Cu6 Al3 C00C 150.6(14) . . . yes
C009 Al3 C00I 62.9(6) . . . yes
C009 Al3 C00K 63.2(6) . . . yes
C009 Al3 C00E 37.4(4) . . . yes
C009 Al3 C00C 37.4(4) . . . yes
C00I Al3 C00K 38.3(4) . . . yes
C00I Al3 C00E 63.5(6) . . . yes
C00I Al3 C00C 37.5(4) . . . yes
C00K Al3 C00E 38.2(4) . . . yes
C00K Al3 C00C 63.2(6) . . . yes
C00E Al3 C00C 62.8(6) . . . yes
Cu2 C004 C006 72.3(4) . . . yes
Cu2 C004 C00R 123.4(4) . . . yes
Cu2 C004 C00A 73.6(3) . . . yes
Cu5 C004 C006 69.8(4) . . . yes
Cu5 C004 C00R 127.5(4) . . . yes
Cu5 C004 C00A 71.9(3) . . . yes
Al2 C004 C006 67.3(5) . . . yes
Al2 C004 C00R 129.7(5) . . . yes
Al2 C004 C00A 72.0(4) . . . yes
C006 C004 C00R 125.9(3) . . . no
C006 C004 C00A 107.6(3) . . . no
C00R C004 C00A 126.3(3) . . . no
Cu4 C005 C007 69.5(3) . . . yes
Cu4 C005 C008 73.8(3) . . . yes
Cu4 C005 C00J 127.6(4) . . . yes
Cu6 C005 C007 74.9(3) . . . yes
Cu6 C005 C008 68.0(3) . . . yes
Cu6 C005 C00J 127.9(4) . . . yes
Al1 C005 C007 71.2(5) . . . yes
Al1 C005 C008 70.1(5) . . . yes
Al1 C005 C00J 129.6(6) . . . yes
C007 C005 C008 108.2(3) . . . no
C007 C005 C00J 125.7(3) . . . no
C008 C005 C00J 125.8(3) . . . no
Cu2 C006 C004 69.5(4) . . . yes
Cu2 C006 C00W 125.0(3) . . . yes
Cu2 C006 C00G 74.8(3) . . . yes
Cu5 C006 C004 72.7(4) . . . yes
Cu5 C006 C00W 126.0(3) . . . yes
Cu5 C006 C00G 70.4(3) . . . yes
Al2 C006 C004 76.0(5) . . . yes
Al2 C006 C00W 125.1(5) . . . yes
Al2 C006 C00G 67.9(5) . . . yes
C004 C006 C00W 126.6(3) . . . no
C004 C006 C00G 108.0(3) . . . no
C00W C006 C00G 125.2(3) . . . no
Cu4 C007 C005 71.9(3) . . . yes
Cu4 C007 C00O 125.4(4) . . . yes
Cu4 C007 C00L 72.6(3) . . . yes
Cu6 C007 C005 68.4(3) . . . yes
Cu6 C007 C00O 130.3(4) . . . yes
Cu6 C007 C00L 70.9(3) . . . yes
Al1 C007 C005 71.6(5) . . . yes
Al1 C007 C00O 128.3(6) . . . yes
Al1 C007 C00L 69.8(5) . . . yes
C005 C007 C00O 126.2(3) . . . no
C005 C007 C00L 107.6(3) . . . no
C00O C007 C00L 126.0(3) . . . no
Cu4 C008 C005 68.9(3) . . . yes
Cu4 C008 C00P 129.1(3) . . . yes
Cu4 C008 C00M 71.9(3) . . . yes
Cu6 C008 C005 74.3(3) . . . yes
Cu6 C008 C00P 123.6(3) . . . yes
Cu6 C008 C00M 72.3(4) . . . yes
Al1 C008 C005 72.8(5) . . . yes
Al1 C008 C00P 127.1(5) . . . yes
Al1 C008 C00M 70.0(5) . . . yes
C005 C008 C00P 126.1(3) . . . no
C005 C008 C00M 107.6(3) . . . no
C00P C008 C00M 126.1(3) . . . no
Cu1 C009 C00E 74.4(3) . . . yes
Cu1 C009 C00C 67.7(3) . . . yes
Cu1 C009 C00B 128.6(4) . . . yes
Cu3 C009 C00E 69.6(3) . . . yes
Cu3 C009 C00C 72.8(4) . . . yes
Cu3 C009 C00B 128.3(4) . . . yes
Al3 C009 C00E 69.4(6) . . . yes
Al3 C009 C00C 70.8(7) . . . yes
Al3 C009 C00B 130.4(6) . . . yes
C00E C009 C00C 107.5(2) . . . no
C00E C009 C00B 125.5(3) . . . no
C00C C009 C00B 126.6(3) . . . no
Cu2 C00G C006 67.8(3) . . . yes
Cu2 C00G C00X 129.8(3) . . . yes
Cu2 C00G C00D 72.1(4) . . . yes
Cu5 C00G C006 71.2(3) . . . yes
Cu5 C00G C00X 126.7(3) . . . yes
Cu5 C00G C00D 71.8(4) . . . yes
Al2 C00G C006 73.3(5) . . . yes
Al2 C00G C00X 123.5(5) . . . yes
Al2 C00G C00D 73.2(5) . . . yes
C006 C00G C00X 128.1(4) . . . no
C006 C00G C00D 107.3(3) . . . no
C00X C00G C00D 124.4(3) . . . no
Cu2 C00D C00V 130.4(4) . . . yes
Cu2 C00D C00G 71.9(4) . . . yes
Cu2 C00D C00A 69.3(3) . . . yes
Cu5 C00D C00V 128.0(4) . . . yes
Cu5 C00D C00G 70.6(4) . . . yes
Cu5 C00D C00A 73.2(3) . . . yes
Al2 C00D C00V 126.4(5) . . . yes
Al2 C00D C00G 68.7(6) . . . yes
Al2 C00D C00A 76.7(5) . . . yes
C00V C00D C00G 125.9(4) . . . no
C00V C00D C00A 124.8(4) . . . no
C00G C00D C00A 108.9(3) . . . no
Cu1 C00I C00Q 127.1(4) . . . yes
Cu1 C00I C00K 75.0(3) . . . yes
Cu1 C00I C00C 68.9(3) . . . yes
Cu3 C00I C00Q 129.3(4) . . . yes
Cu3 C00I C00K 69.6(3) . . . yes
Cu3 C00I C00C 71.9(3) . . . yes
Al3 C00I C00Q 127.9(7) . . . yes
Al3 C00I C00K 70.0(7) . . . yes
Al3 C00I C00C 73.0(5) . . . yes
C00Q C00I C00K 125.8(3) . . . no
C00Q C00I C00C 125.8(3) . . . no
C00K C00I C00C 108.1(2) . . . no
Cu4 C00M C008 71.1(3) . . . yes
Cu4 C00M C00T 133.4(3) . . . yes
Cu4 C00M C00L 69.0(3) . . . yes
Cu6 C00M C008 69.3(3) . . . yes
Cu6 C00M C00T 129.2(3) . . . yes
Cu6 C00M C00L 75.3(3) . . . yes
Al1 C00M C008 72.1(5) . . . yes
Al1 C00M C00T 130.0(5) . . . yes
Al1 C00M C00L 71.7(5) . . . yes
C008 C00M C00T 126.4(3) . . . no
C008 C00M C00L 108.1(3) . . . no
C00T C00M C00L 124.7(3) . . . no
Cu1 C00K C00I 67.5(3) . . . yes
Cu1 C00K C00N 134.0(4) . . . yes
Cu1 C00K C00E 72.1(3) . . . yes
Cu3 C00K C00I 73.1(3) . . . yes
Cu3 C00K C00N 130.5(4) . . . yes
Cu3 C00K C00E 70.0(3) . . . yes
Al3 C00K C00I 71.6(8) . . . yes
Al3 C00K C00N 130.0(6) . . . yes
Al3 C00K C00E 72.0(7) . . . yes
C00I C00K C00N 126.2(3) . . . no
C00I C00K C00E 107.8(2) . . . no
C00N C00K C00E 125.1(3) . . . no
Cu4 C00L C007 69.4(3) . . . yes
Cu4 C00L C00U 128.4(3) . . . yes
Cu4 C00L C00M 73.9(3) . . . yes
Cu6 C00L C007 73.3(3) . . . yes
Cu6 C00L C00U 130.4(3) . . . yes
Cu6 C00L C00M 67.8(3) . . . yes
Al1 C00L C007 73.1(5) . . . yes
Al1 C00L C00U 127.9(5) . . . yes
Al1 C00L C00M 70.6(5) . . . yes
C007 C00L C00U 125.7(3) . . . no
C007 C00L C00M 108.5(3) . . . no
C00U C00L C00M 125.4(3) . . . no
Cu1 C00E C009 68.5(3) . . . yes
Cu1 C00E C00K 71.3(3) . . . yes
Cu1 C00E C00H 129.5(4) . . . yes
Cu3 C00E C009 72.8(3) . . . yes
Cu3 C00E C00K 72.1(3) . . . yes
Cu3 C00E C00H 124.6(4) . . . yes
Al3 C00E C009 73.2(6) . . . yes
Al3 C00E C00K 69.8(5) . . . yes
Al3 C00E C00H 126.3(8) . . . yes
C009 C00E C00K 108.5(2) . . . no
C009 C00E C00H 125.7(3) . . . no
C00K C00E C00H 125.7(3) . . . no
Cu1 C00C C009 73.4(3) . . . yes
Cu1 C00C C00I 72.4(3) . . . yes
Cu1 C00C C00F 123.6(3) . . . yes
Cu3 C00C C009 69.9(3) . . . yes
Cu3 C00C C00I 71.4(3) . . . yes
Cu3 C00C C00F 127.9(4) . . . yes
Al3 C00C C009 71.7(7) . . . yes
Al3 C00C C00I 69.5(5) . . . yes
Al3 C00C C00F 128.0(7) . . . yes
C009 C00C C00I 108.1(2) . . . no
C009 C00C C00F 126.2(3) . . . no
C00I C00C C00F 125.5(3) . . . no
Cu2 C00A C004 68.4(3) . . . yes
Cu2 C00A C00S 129.6(4) . . . yes
Cu2 C00A C00D 74.2(3) . . . yes
Cu5 C00A C004 71.0(3) . . . yes
Cu5 C00A C00S 131.5(4) . . . yes
Cu5 C00A C00D 69.8(3) . . . yes
Al2 C00A C004 72.1(4) . . . yes
Al2 C00A C00S 133.2(6) . . . yes
Al2 C00A C00D 66.9(5) . . . yes
C004 C00A C00S 125.3(3) . . . no
C004 C00A C00D 108.1(3) . . . no
C00S C00A C00D 126.1(3) . . . no
C00L C00U H00A 109.00 . . . no
C00L C00U H00B 109.00 . . . no
C00L C00U H00C 109.00 . . . no
H00A C00U H00B 109.00 . . . no
H00A C00U H00C 109.00 . . . no
H00B C00U H00C 109.00 . . . no
C00D C00V H00D 109.00 . . . no
C00D C00V H00E 109.00 . . . no
C00D C00V H00F 109.00 . . . no
H00D C00V H00E 109.00 . . . no
H00D C00V H00F 109.00 . . . no
H00E C00V H00F 109.00 . . . no
C006 C00W H00G 109.00 . . . no
C006 C00W H00H 109.00 . . . no
C006 C00W H00I 109.00 . . . no
H00G C00W H00H 109.00 . . . no
H00G C00W H00I 110.00 . . . no
H00H C00W H00I 109.00 . . . no
C00G C00X H00J 109.00 . . . no
C00G C00X H00K 110.00 . . . no
C00G C00X H00L 109.00 . . . no
H00J C00X H00K 110.00 . . . no
H00J C00X H00L 109.00 . . . no
H00K C00X H00L 109.00 . . . no
C008 C00P H00M 109.00 . . . no
C008 C00P H00N 109.00 . . . no
C008 C00P H00O 109.00 . . . no
H00M C00P H00N 109.00 . . . no
H00M C00P H00O 109.00 . . . no
H00N C00P H00O 110.00 . . . no
C00M C00T H00P 109.00 . . . no
C00M C00T H00Q 109.00 . . . no
C00M C00T H00R 109.00 . . . no
H00P C00T H00Q 109.00 . . . no
H00P C00T H00R 109.00 . . . no
H00Q C00T H00R 109.00 . . . no
C007 C00O H00S 109.00 . . . no
C007 C00O H00T 109.00 . . . no
C007 C00O H00U 109.00 . . . no
H00S C00O H00T 109.00 . . . no
H00S C00O H00U 109.00 . . . no
H00T C00O H00U 109.00 . . . no
C00I C00Q H00V 109.00 . . . no
C00I C00Q H00W 109.00 . . . no
C00I C00Q H00X 109.00 . . . no
H00V C00Q H00W 110.00 . . . no
H00V C00Q H00X 109.00 . . . no
H00W C00Q H00X 109.00 . . . no
C00A C00S H00Y 110.00 . . . no
C00A C00S H00Z 109.00 . . . no
C00A C00S H010 110.00 . . . no
H00Y C00S H00Z 109.00 . . . no
H00Y C00S H010 109.00 . . . no
H00Z C00S H010 109.00 . . . no
C004 C00R H011 109.00 . . . no
C004 C00R H012 109.00 . . . no
C004 C00R H013 109.00 . . . no
H011 C00R H012 110.00 . . . no
H011 C00R H013 110.00 . . . no
H012 C00R H013 109.00 . . . no
C005 C00J H014 109.00 . . . no
C005 C00J H015 109.00 . . . no
C005 C00J H016 109.00 . . . no
H014 C00J H015 109.00 . . . no
H014 C00J H016 110.00 . . . no
H015 C00J H016 109.00 . . . no
C00C C00F H017 109.00 . . . no
C00C C00F H018 109.00 . . . no
C00C C00F H019 109.00 . . . no
H017 C00F H018 109.00 . . . no
H017 C00F H019 109.00 . . . no
H018 C00F H019 109.00 . . . no
C00K C00N H01A 109.00 . . . no
C00K C00N H01B 109.00 . . . no
C00K C00N H01C 109.00 . . . no
H01A C00N H01B 110.00 . . . no
H01A C00N H01C 109.00 . . . no
H01B C00N H01C 109.00 . . . no
C00E C00H H01D 109.00 . . . no
C00E C00H H01E 109.00 . . . no
C00E C00H H01F 109.00 . . . no
H01D C00H H01E 109.00 . . . no
H01D C00H H01F 110.00 . . . no
H01E C00H H01F 110.00 . . . no
C009 C00B H01G 109.00 . . . no
C009 C00B H01H 109.00 . . . no
C009 C00B H01I 109.00 . . . no
H01G C00B H01H 109.00 . . . no
H01G C00B H01I 109.00 . . . no
H01H C00B H01I 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00R C004 C006 C00W 0.2(5) . . . . no
C00R C004 C006 C00G 175.7(3) . . . . no
C00A C004 C006 C00W -175.3(3) . . . . no
C00A C004 C006 C00G 0.3(3) . . . . no
C006 C004 C00A C00S 171.1(3) . . . . no
C006 C004 C00A C00D -0.8(3) . . . . no
C00R C004 C00A C00S -4.3(5) . . . . no
C00R C004 C00A C00D -176.2(3) . . . . no
C008 C005 C007 C00O 175.0(3) . . . . no
C008 C005 C007 C00L 0.2(4) . . . . no
C00J C005 C007 C00O 1.2(6) . . . . no
C00J C005 C007 C00L -173.5(3) . . . . no
C007 C005 C008 C00P -175.0(3) . . . . no
C007 C005 C008 C00M -0.5(4) . . . . no
C00J C005 C008 C00P -1.3(6) . . . . no
C00J C005 C008 C00M 173.2(3) . . . . no
C004 C006 C00G C00X -174.1(3) . . . . no
C004 C006 C00G C00D 0.3(3) . . . . no
C00W C006 C00G C00X 1.5(5) . . . . no
C00W C006 C00G C00D 175.9(3) . . . . no
C005 C007 C00L C00U 173.1(3) . . . . no
C005 C007 C00L C00M 0.2(4) . . . . no
C00O C007 C00L C00U -1.7(6) . . . . no
C00O C007 C00L C00M -174.6(3) . . . . no
C005 C008 C00M C00T -169.5(3) . . . . no
C005 C008 C00M C00L 0.6(4) . . . . no
C00P C008 C00M C00T 5.0(5) . . . . no
C00P C008 C00M C00L 175.1(3) . . . . no
C00C C009 C00E C00K 0.4(4) . . . . no
C00C C009 C00E C00H 176.1(4) . . . . no
C00B C009 C00E C00K -173.0(4) . . . . no
C00B C009 C00E C00H 2.6(6) . . . . no
C00E C009 C00C C00I -0.3(4) . . . . no
C00E C009 C00C C00F -175.9(3) . . . . no
C00B C009 C00C C00I 173.1(4) . . . . no
C00B C009 C00C C00F -2.5(6) . . . . no
C006 C00G C00D C00V -173.8(3) . . . . no
C006 C00G C00D C00A -0.8(4) . . . . no
C00X C00G C00D C00V 0.8(5) . . . . no
C00X C00G C00D C00A 173.9(3) . . . . no
C00V C00D C00A C004 174.1(3) . . . . no
C00V C00D C00A C00S 2.3(5) . . . . no
C00G C00D C00A C004 1.0(4) . . . . no
C00G C00D C00A C00S -170.9(3) . . . . no
C00Q C00I C00K C00N 3.8(6) . . . . no
C00Q C00I C00K C00E 173.8(3) . . . . no
C00C C00I C00K C00N -169.8(4) . . . . no
C00C C00I C00K C00E 0.2(4) . . . . no
C00Q C00I C00C C009 -173.5(3) . . . . no
C00Q C00I C00C C00F 2.1(6) . . . . no
C00K C00I C00C C009 0.0(4) . . . . no
C00K C00I C00C C00F 175.7(3) . . . . no
C008 C00M C00L C007 -0.5(4) . . . . no
C008 C00M C00L C00U -173.4(3) . . . . no
C00T C00M C00L C007 169.8(3) . . . . no
C00T C00M C00L C00U -3.1(5) . . . . no
C00I C00K C00E C009 -0.4(4) . . . . no
C00I C00K C00E C00H -176.1(4) . . . . no
C00N C00K C00E C009 169.8(4) . . . . no
C00N C00K C00E C00H -5.9(6) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2054080'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

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

# start validation reply form

_vrf_PLAT934_compound_3          
;
PROBLEM:  Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: Due to using the PLATON/SQUEEZE procedure more outliers than 
	normal are observed.
;

# end validation reply form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 Al6 Cu7.33'
_chemical_formula_structural     ?
_chemical_formula_sum            'C60 H90 Al6 Cu7.33'
_chemical_formula_iupac          ?
_chemical_formula_weight         1438.89
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 2/m'
_symmetry_Int_Tables_number      12

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.9999(9)
_cell_length_b                   17.2545(13)
_cell_length_c                   16.5285(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.7410(16)
_cell_angle_gamma                90
_cell_volume                     3673.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9315
_cell_measurement_theta_min      2.3607
_cell_measurement_theta_max      26.0408
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.048
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1481
_exptl_absorpt_coefficient_mu    2.182
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-20 s per frame
dx                                  80 mm
3566 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            46509
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3607
# number of observed reflections (> n sig(I))
_reflns_number_gt                3002
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1153P)²+11.7659P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3607
_refine_ls_number_parameters     249
_refine_ls_number_restraints     160
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.119

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.12025(12) 0.50000 -0.00539(8) 0.500 0.0312(5) d STP A .
Cu2 Cu Uani 0.07587(16) 0.60895(15) 0.06357(13) 0.332(3) 0.0320(7) d P A .
Cu3 Cu Uani -0.01568(10) 0.50000 0.09346(10) 0.500 0.0301(5) d STP A .
Cu4 Cu Uani -0.18036(14) 0.50000 0.00943(8) 0.500 0.0314(5) d STP . .
Cu5 Cu Uani -0.05267(10) 0.57834(9) -0.04355(8) 0.500 0.0271(4) d P . .
Cu6 Cu Uani 0.02535(10) 0.50000 -0.13903(11) 0.500 0.0318(5) d STP . .
Al1 Al Uani 0.11554(10) 0.62238(8) -0.08508(8) 1.000 0.0412(4) d . . .
Al2 Al Uani 0.17295(12) 0.50000 0.14263(9) 1.000 0.0341(5) d STP . .
C1 C Uani 0.2026(4) 0.7375(3) -0.0669(3) 1.000 0.0473(16) d D . .
C2 C Uani 0.1156(3) 0.7478(3) -0.1260(3) 1.000 0.0456(16) d D . .
C3 C Uani 0.1288(3) 0.7009(3) -0.1938(3) 1.000 0.0447(14) d D . .
C4 C Uani 0.2233(3) 0.6611(3) -0.1766(3) 1.000 0.0443(14) d D . .
C5 C Uani 0.2698(3) 0.6833(3) -0.0973(3) 1.000 0.0469(16) d D . .
C6 C Uani 0.2220(4) 0.7766(4) 0.0157(3) 1.000 0.0660(19) d D . .
C7 C Uani 0.0242(5) 0.8009(4) -0.1195(4) 1.000 0.071(2) d D . .
C8 C Uani 0.0575(4) 0.6970(4) -0.2731(3) 1.000 0.072(2) d D . .
C9 C Uani 0.2668(5) 0.6078(4) -0.2361(4) 1.000 0.070(2) d D . .
C10 C Uani 0.3707(4) 0.6551(5) -0.0555(4) 1.000 0.072(2) d D . .
C11 C Uani 0.3241(9) 0.4510(5) 0.2083(8) 0.500 0.0501(19) d DUP A -1
C12 C Uani 0.2496(8) 0.4394(5) 0.2609(6) 0.500 0.0493(19) d DUP A -1
C13 C Uani 0.2102(4) 0.5123(5) 0.2800(4) 0.500 0.0488(16) d DUP A -1
C14 C Uani 0.2631(8) 0.5695(5) 0.2420(6) 0.500 0.0513(19) d DUP A -1
C15 C Uani 0.3359(8) 0.5319(5) 0.1983(8) 0.500 0.0496(19) d DUP A -1
C16 C Uani 0.3886(9) 0.3892(7) 0.1738(8) 0.500 0.074(4) d DUP A -1
C17 C Uani 0.2170(10) 0.3615(6) 0.2912(8) 0.500 0.077(3) d DUP A -1
C18 C Uani 0.1259(6) 0.5254(6) 0.3322(5) 0.500 0.062(3) d DUP A -1
C19 C Uani 0.2417(9) 0.6553(5) 0.2484(8) 0.500 0.073(3) d DUP A -1
C20 C Uani 0.4117(8) 0.5708(7) 0.1526(7) 0.500 0.071(4) d DUP A -1
H6A H Uiso 0.29250 0.79800 0.02400 1.000 0.0990 c RU . .
H6B H Uiso 0.21450 0.73860 0.05860 1.000 0.0990 c RU . .
H6C H Uiso 0.17170 0.81850 0.01800 1.000 0.0990 c RU . .
H7A H Uiso 0.02010 0.84020 -0.16270 1.000 0.1060 c RU . .
H7B H Uiso 0.03340 0.82640 -0.06610 1.000 0.1060 c RU . .
H7C H Uiso -0.04000 0.77040 -0.12580 1.000 0.1060 c RU . .
H8A H Uiso 0.09040 0.72240 -0.31600 1.000 0.1080 c RU . .
H8B H Uiso -0.00780 0.72330 -0.26710 1.000 0.1080 c RU . .
H8C H Uiso 0.04340 0.64260 -0.28780 1.000 0.1080 c RU . .
H9A H Uiso 0.29340 0.63870 -0.27850 1.000 0.1040 c RU . .
H9B H Uiso 0.21200 0.57320 -0.26130 1.000 0.1040 c RU . .
H9C H Uiso 0.32340 0.57700 -0.20690 1.000 0.1040 c RU . .
H10A H Uiso 0.42640 0.67190 -0.08590 1.000 0.1080 c RU . .
H10B H Uiso 0.36970 0.59840 -0.05290 1.000 0.1080 c RU . .
H10C H Uiso 0.38270 0.67640 -0.00010 1.000 0.1080 c RU . .
H16A H Uiso 0.45500 0.38360 0.20920 0.500 0.1120 c RUP A -1
H16B H Uiso 0.40120 0.40420 0.11890 0.500 0.1120 c RUP A -1
H16C H Uiso 0.35110 0.33980 0.17120 0.500 0.1120 c RUP A -1
H17A H Uiso 0.27510 0.33840 0.32700 0.500 0.1160 c RUP A -1
H17B H Uiso 0.19680 0.32720 0.24450 0.500 0.1160 c RUP A -1
H17C H Uiso 0.15790 0.36850 0.32160 0.500 0.1160 c RUP A -1
H18A H Uiso 0.12310 0.48130 0.36920 0.500 0.0920 c RUP A -1
H18B H Uiso 0.05900 0.53050 0.29720 0.500 0.0920 c RUP A -1
H18C H Uiso 0.14040 0.57290 0.36410 0.500 0.0920 c RUP A -1
H19A H Uiso 0.29060 0.67780 0.29240 0.500 0.1080 c RUP A -1
H19B H Uiso 0.17060 0.66290 0.26030 0.500 0.1080 c RUP A -1
H19C H Uiso 0.25010 0.68070 0.19670 0.500 0.1080 c RUP A -1
H20A H Uiso 0.47370 0.58460 0.19030 0.500 0.1060 c RUP A -1
H20B H Uiso 0.38040 0.61790 0.12670 0.500 0.1060 c RUP A -1
H20C H Uiso 0.43100 0.53570 0.11060 0.500 0.1060 c RUP A -1


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.4851(15) . . yes
Cu1 Al2 2.450(2) . . yes
Cu1 Cu3 1.853(2) . 2_555 yes
Cu1 Cu4 0.793(2) . 2_555 yes
Cu1 Cu5 1.8560(18) . 2_555 yes
Cu1 Cu5 1.8560(18) . 3_565 yes
Cu1 Al1 2.4851(15) . 4_565 yes
Cu2 Al1 2.588(3) . . yes
Cu2 Al2 2.528(3) . . yes
Cu2 Al1 2.571(2) . 2_555 yes
Cu3 Al1 2.4728(15) . 2_555 yes
Cu3 Cu5 1.8694(18) . 3_565 yes
Cu3 Al1 2.4728(15) . 3_565 yes
Cu3 Cu5 1.8694(18) . 2_555 yes
Cu3 Cu6 0.780(2) . 2_555 yes
Cu3 Al2 2.477(2) . . yes
Cu4 Al1 2.5394(16) . 2_555 yes
Cu4 Al2 2.528(2) . 2_555 yes
Cu4 Al1 2.5394(16) . 3_565 yes
Cu5 Al2 2.5028(19) . 2_555 yes
Cu5 Al1 2.4969(19) . . yes
Cu5 Al1 2.4967(19) . 2_555 yes
Cu6 Al1 2.5193(16) . . yes
Cu6 Al2 2.571(2) . 2_555 yes
Cu6 Al1 2.5193(16) . 4_565 yes
Al1 C1 2.286(5) . . yes
Al1 C2 2.267(5) . . yes
Al1 C3 2.276(5) . . yes
Al1 C4 2.295(5) . . yes
Al1 C5 2.297(4) . . yes
Al2 C11 2.276(12) . . yes
Al2 C12 2.320(10) . . yes
Al2 C13 2.267(7) . . yes
Al2 C14 2.234(10) . . yes
Al2 C15 2.261(11) . . yes
Al2 C11 2.276(12) . 4_565 yes
Al2 C12 2.320(10) . 4_565 yes
Al2 C13 2.267(7) . 4_565 yes
Al2 C14 2.234(10) . 4_565 yes
Al2 C15 2.261(11) . 4_565 yes
C1 C2 1.403(7) . . no
C1 C5 1.417(7) . . no
C1 C6 1.513(7) . . no
C2 C3 1.411(7) . . no
C2 C7 1.516(8) . . no
C3 C4 1.403(6) . . no
C3 C8 1.501(7) . . no
C4 C5 1.420(7) . . no
C4 C9 1.511(8) . . no
C5 C10 1.480(7) . . no
C11 C12 1.400(16) . . no
C11 C15 1.416(12) . . no
C11 C16 1.515(16) . . no
C12 C13 1.410(12) . . no
C12 C17 1.515(14) . . no
C13 C14 1.399(12) . . no
C13 C18 1.500(10) . . no
C14 C15 1.422(15) . . no
C14 C19 1.513(12) . . no
C15 C20 1.481(16) . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 Cu1 Al2 120.85(4) . . . yes
Cu3 Cu1 Al1 67.70(5) 2_555 . . yes
Cu4 Cu1 Al1 84.81(8) 2_555 . . yes
Cu5 Cu1 Al1 68.46(5) 2_555 . . yes
Cu5 Cu1 Al1 150.52(9) 3_565 . . yes
Al1 Cu1 Al1 116.36(7) . . 4_565 yes
Cu3 Cu1 Al2 149.46(10) 2_555 . . yes
Cu4 Cu1 Al2 86.44(14) 2_555 . . yes
Cu5 Cu1 Al2 69.51(6) 2_555 . . yes
Cu5 Cu1 Al2 69.51(6) 3_565 . . yes
Al1 Cu1 Al2 120.85(4) 4_565 . . yes
Cu3 Cu1 Cu4 124.10(16) 2_555 . 2_555 yes
Cu3 Cu1 Cu5 90.12(8) 2_555 . 2_555 yes
Cu3 Cu1 Cu5 90.12(8) 2_555 . 3_565 yes
Cu3 Cu1 Al1 67.70(5) 2_555 . 4_565 yes
Cu4 Cu1 Cu5 124.49(9) 2_555 . 2_555 yes
Cu4 Cu1 Cu5 124.49(9) 2_555 . 3_565 yes
Cu4 Cu1 Al1 84.81(8) 2_555 . 4_565 yes
Cu5 Cu1 Cu5 93.49(9) 2_555 . 3_565 yes
Cu5 Cu1 Al1 150.52(9) 2_555 . 4_565 yes
Cu5 Cu1 Al1 68.46(5) 3_565 . 4_565 yes
Al1 Cu2 Al2 114.88(10) 2_555 . . yes
Al1 Cu2 Al2 114.07(10) . . . yes
Al1 Cu2 Al1 116.33(9) . . 2_555 yes
Cu5 Cu3 Al2 68.68(6) 2_555 . . yes
Cu5 Cu3 Al2 68.68(6) 3_565 . . yes
Cu6 Cu3 Al2 87.96(15) 2_555 . . yes
Al1 Cu3 Al2 120.49(4) 2_555 . . yes
Cu1 Cu3 Al2 147.86(10) 2_555 . . yes
Cu1 Cu3 Al1 68.41(5) 2_555 . 2_555 yes
Cu1 Cu3 Cu5 89.73(8) 2_555 . 3_565 yes
Cu1 Cu3 Al1 68.41(5) 2_555 . 3_565 yes
Cu5 Cu3 Cu6 125.03(10) 2_555 . 2_555 yes
Cu5 Cu3 Al1 68.59(5) 2_555 . 2_555 yes
Cu5 Cu3 Cu5 92.62(9) 2_555 . 3_565 yes
Cu5 Cu3 Al1 150.45(10) 2_555 . 3_565 yes
Cu6 Cu3 Al1 84.40(8) 2_555 . 2_555 yes
Cu5 Cu3 Cu6 125.03(10) 3_565 . 2_555 yes
Cu6 Cu3 Al1 84.40(8) 2_555 . 3_565 yes
Cu5 Cu3 Al1 150.45(10) 3_565 . 2_555 yes
Al1 Cu3 Al1 117.28(7) 2_555 . 3_565 yes
Cu5 Cu3 Al1 68.59(5) 3_565 . 3_565 yes
Al1 Cu3 Al2 120.49(4) 3_565 . . yes
Cu1 Cu3 Cu5 89.73(8) 2_555 . 2_555 yes
Cu1 Cu3 Cu6 124.18(17) 2_555 . 2_555 yes
Al1 Cu4 Al2 115.78(5) 2_555 . 2_555 yes
Al1 Cu4 Al1 112.51(7) 2_555 . 3_565 yes
Al1 Cu4 Al2 115.78(5) 3_565 . 2_555 yes
Cu1 Cu4 Al2 75.31(14) 2_555 . 2_555 yes
Cu1 Cu4 Al1 77.06(9) 2_555 . 3_565 yes
Cu1 Cu4 Al1 77.06(9) 2_555 . 2_555 yes
Al1 Cu5 Al1 122.73(7) . . 2_555 yes
Al1 Cu5 Al2 118.53(7) . . 2_555 yes
Al1 Cu5 Al2 118.31(7) 2_555 . 2_555 yes
Al1 Cu6 Al1 113.89(7) . . 4_565 yes
Cu3 Cu6 Al1 77.65(9) 2_555 . 4_565 yes
Al1 Cu6 Al2 115.19(5) 4_565 . 2_555 yes
Cu3 Cu6 Al2 74.39(14) 2_555 . 2_555 yes
Cu3 Cu6 Al1 77.65(9) 2_555 . . yes
Al1 Cu6 Al2 115.19(5) . . 2_555 yes
Cu1 Al1 Cu5 63.62(6) . . . yes
Cu1 Al1 Cu6 56.80(5) . . . yes
Cu1 Al1 C1 133.81(14) . . . yes
Cu1 Al1 C2 165.50(14) . . . yes
Cu1 Al1 C3 157.73(14) . . . yes
Cu1 Al1 C4 128.54(14) . . . yes
Cu1 Al1 C5 118.42(14) . . . yes
Cu1 Al1 Cu3 43.89(5) . . 2_555 yes
Cu1 Al1 Cu4 18.12(5) . . 2_555 yes
Cu1 Al1 Cu5 43.75(5) . . 2_555 yes
Cu5 Al1 Cu6 57.26(6) . . . yes
Cu5 Al1 C1 131.66(15) . . . yes
Cu5 Al1 C2 114.08(12) . . . yes
Cu5 Al1 C3 124.10(12) . . . yes
Cu5 Al1 C4 154.77(13) . . . yes
Cu5 Al1 C5 166.10(14) . . . yes
Cu3 Al1 Cu5 44.19(5) 2_555 . . yes
Cu4 Al1 Cu5 81.74(7) 2_555 . . yes
Cu5 Al1 Cu5 43.45(5) . . 2_555 yes
Cu6 Al1 C1 166.77(14) . . . yes
Cu6 Al1 C2 135.50(14) . . . yes
Cu6 Al1 C3 107.50(14) . . . yes
Cu6 Al1 C4 107.88(14) . . . yes
Cu6 Al1 C5 136.27(14) . . . yes
Cu3 Al1 Cu6 17.95(5) 2_555 . . yes
Cu4 Al1 Cu6 65.49(6) 2_555 . . yes
Cu5 Al1 Cu6 81.73(7) 2_555 . . yes
Cu2 Al1 C1 96.40(14) . . . yes
Cu2 Al1 C2 112.13(15) . . . yes
Cu2 Al1 C3 148.11(15) . . . yes
Cu2 Al1 C4 150.36(14) . . . yes
Cu2 Al1 C5 114.36(14) . . . yes
Cu2 Al1 Cu2 62.63(7) . . 2_555 yes
C1 Al1 C2 35.88(17) . . . yes
C1 Al1 C3 59.84(18) . . . yes
C1 Al1 C4 59.89(18) . . . yes
C1 Al1 C5 36.03(18) . . . yes
Cu3 Al1 C1 175.06(14) 2_555 . . yes
Cu4 Al1 C1 122.16(14) 2_555 . . yes
Cu5 Al1 C1 111.45(14) 2_555 . . yes
Cu2 Al1 C1 122.10(15) 2_555 . . yes
C2 Al1 C3 36.20(18) . . . yes
C2 Al1 C4 60.05(17) . . . yes
C2 Al1 C5 60.11(16) . . . yes
Cu3 Al1 C2 145.04(13) 2_555 . . yes
Cu4 Al1 C2 157.99(13) 2_555 . . yes
Cu5 Al1 C2 123.91(14) 2_555 . . yes
Cu2 Al1 C2 99.59(13) 2_555 . . yes
C3 Al1 C4 35.74(16) . . . yes
C3 Al1 C5 59.88(16) . . . yes
Cu3 Al1 C3 124.00(14) 2_555 . . yes
Cu4 Al1 C3 145.95(13) 2_555 . . yes
Cu5 Al1 C3 157.22(14) 2_555 . . yes
Cu2 Al1 C3 109.91(12) 2_555 . . yes
C4 Al1 C5 36.03(17) . . . yes
Cu3 Al1 C4 125.03(14) 2_555 . . yes
Cu4 Al1 C4 112.03(14) 2_555 . . yes
Cu5 Al1 C4 161.57(13) 2_555 . . yes
Cu2 Al1 C4 143.65(14) 2_555 . . yes
Cu3 Al1 C5 147.54(14) 2_555 . . yes
Cu4 Al1 C5 100.84(14) 2_555 . . yes
Cu5 Al1 C5 127.15(14) 2_555 . . yes
Cu2 Al1 C5 157.83(15) 2_555 . . yes
Cu3 Al1 Cu4 56.93(6) 2_555 . 2_555 yes
Cu3 Al1 Cu5 63.78(6) 2_555 . 2_555 yes
Cu4 Al1 Cu5 56.81(6) 2_555 . 2_555 yes
Cu1 Al2 Cu3 62.69(6) . . . yes
Cu1 Al2 C11 125.7(3) . . . yes
Cu1 Al2 C12 150.7(2) . . . yes
Cu1 Al2 C13 173.4(2) . . . yes
Cu1 Al2 C14 141.5(2) . . . yes
Cu1 Al2 C15 121.8(3) . . . yes
Cu1 Al2 Cu4 18.25(6) . . 2_555 yes
Cu1 Al2 Cu5 44.00(5) . . 2_555 yes
Cu1 Al2 Cu6 80.34(7) . . 2_555 yes
Cu1 Al2 Cu5 44.00(5) . . 3_565 yes
Cu1 Al2 C11 125.7(3) . . 4_565 yes
Cu1 Al2 C12 150.7(2) . . 4_565 yes
Cu1 Al2 C13 173.4(2) . . 4_565 yes
Cu1 Al2 C14 141.5(2) . . 4_565 yes
Cu1 Al2 C15 121.8(3) . . 4_565 yes
Cu3 Al2 C11 155.4(3) . . . yes
Cu3 Al2 C12 124.8(3) . . . yes
Cu3 Al2 C13 113.40(15) . . . yes
Cu3 Al2 C14 129.7(3) . . . yes
Cu3 Al2 C15 164.9(2) . . . yes
Cu3 Al2 Cu4 80.93(7) . . 2_555 yes
Cu3 Al2 Cu5 44.09(5) . . 2_555 yes
Cu3 Al2 Cu6 17.66(6) . . 2_555 yes
Cu3 Al2 Cu5 44.09(5) . . 3_565 yes
Cu3 Al2 C11 155.4(3) . . 4_565 yes
Cu3 Al2 C12 124.8(3) . . 4_565 yes
Cu3 Al2 C13 113.40(15) . . 4_565 yes
Cu3 Al2 C14 129.7(3) . . 4_565 yes
Cu3 Al2 C15 164.9(2) . . 4_565 yes
Cu2 Al2 Cu2 96.09(9) . . 4_565 yes
C11 Al2 C12 35.5(4) . . . yes
C11 Al2 C13 60.2(4) . . . yes
C11 Al2 C14 61.0(4) . . . yes
C11 Al2 C15 36.4(3) . . . yes
Cu4 Al2 C11 109.2(3) 2_555 . . yes
Cu5 Al2 C11 159.4(3) 2_555 . . yes
Cu6 Al2 C11 144.1(3) 2_555 . . yes
Cu5 Al2 C11 122.3(3) 3_565 . . yes
C11 Al2 C11 43.6(3) . . 4_565 yes
C11 Al2 C12 61.3(4) . . 4_565 yes
C11 Al2 C13 55.5(4) . . 4_565 yes
C11 Al2 C14 27.9(4) . . 4_565 yes
C11 Al2 C15 9.6(4) . . 4_565 yes
C12 Al2 C13 35.8(3) . . . yes
C12 Al2 C14 60.0(3) . . . yes
C12 Al2 C15 59.6(4) . . . yes
Cu4 Al2 C12 140.2(2) 2_555 . . yes
Cu5 Al2 C12 162.6(3) 2_555 . . yes
Cu6 Al2 C12 109.6(3) 2_555 . . yes
Cu5 Al2 C12 117.9(2) 3_565 . . yes
C11 Al2 C12 61.3(4) 4_565 . . yes
C12 Al2 C12 53.6(3) . . 4_565 yes
C12 Al2 C13 26.4(3) . . 4_565 yes
C12 Al2 C14 10.1(3) . . 4_565 yes
C12 Al2 C15 43.5(4) . . 4_565 yes
C13 Al2 C14 36.2(3) . . . yes
C13 Al2 C15 60.5(4) . . . yes
Cu4 Al2 C13 164.61(17) 2_555 . . yes
Cu5 Al2 C13 129.4(2) 2_555 . . yes
Cu6 Al2 C13 95.82(15) 2_555 . . yes
Cu5 Al2 C13 137.42(19) 3_565 . . yes
C11 Al2 C13 55.5(4) 4_565 . . yes
C12 Al2 C13 26.4(3) 4_565 . . yes
C13 Al2 C13 10.7(3) . . 4_565 yes
C13 Al2 C14 45.1(3) . . 4_565 yes
C13 Al2 C15 63.5(4) . . 4_565 yes
C14 Al2 C15 36.9(4) . . . yes
Cu4 Al2 C14 130.1(3) 2_555 . . yes
Cu5 Al2 C14 114.3(2) 2_555 . . yes
Cu6 Al2 C14 116.2(3) 2_555 . . yes
Cu5 Al2 C14 172.2(3) 3_565 . . yes
C11 Al2 C14 27.9(4) 4_565 . . yes
C12 Al2 C14 10.1(3) 4_565 . . yes
C13 Al2 C14 45.1(3) 4_565 . . yes
C14 Al2 C14 64.9(3) . . 4_565 yes
C14 Al2 C15 57.4(4) . . 4_565 yes
Cu4 Al2 C15 104.2(3) 2_555 . . yes
Cu5 Al2 C15 127.1(3) 2_555 . . yes
Cu6 Al2 C15 153.0(3) 2_555 . . yes
Cu5 Al2 C15 150.0(3) 3_565 . . yes
C11 Al2 C15 9.6(4) 4_565 . . yes
C12 Al2 C15 43.5(4) 4_565 . . yes
C13 Al2 C15 63.5(4) 4_565 . . yes
C14 Al2 C15 57.4(4) 4_565 . . yes
C15 Al2 C15 28.2(3) . . 4_565 yes
Cu4 Al2 Cu5 56.88(5) 2_555 . 2_555 yes
Cu4 Al2 Cu6 98.59(8) 2_555 . 2_555 yes
Cu4 Al2 Cu5 56.88(5) 2_555 . 3_565 yes
Cu4 Al2 C11 109.2(3) 2_555 . 4_565 yes
Cu4 Al2 C12 140.2(2) 2_555 . 4_565 yes
Cu4 Al2 C13 164.61(17) 2_555 . 4_565 yes
Cu4 Al2 C14 130.1(3) 2_555 . 4_565 yes
Cu4 Al2 C15 104.2(3) 2_555 . 4_565 yes
Cu5 Al2 Cu6 56.54(5) 2_555 . 2_555 yes
Cu5 Al2 Cu5 65.38(6) 2_555 . 3_565 yes
Cu5 Al2 C11 122.3(3) 2_555 . 4_565 yes
Cu5 Al2 C12 117.9(2) 2_555 . 4_565 yes
Cu5 Al2 C13 137.42(19) 2_555 . 4_565 yes
Cu5 Al2 C14 172.2(3) 2_555 . 4_565 yes
Cu5 Al2 C15 150.0(3) 2_555 . 4_565 yes
Cu5 Al2 Cu6 56.54(5) 3_565 . 2_555 yes
Cu6 Al2 C11 144.1(3) 2_555 . 4_565 yes
Cu6 Al2 C12 109.6(3) 2_555 . 4_565 yes
Cu6 Al2 C13 95.82(15) 2_555 . 4_565 yes
Cu6 Al2 C14 116.2(3) 2_555 . 4_565 yes
Cu6 Al2 C15 153.0(3) 2_555 . 4_565 yes
Cu5 Al2 C11 159.4(3) 3_565 . 4_565 yes
Cu5 Al2 C12 162.6(3) 3_565 . 4_565 yes
Cu5 Al2 C13 129.4(2) 3_565 . 4_565 yes
Cu5 Al2 C14 114.3(2) 3_565 . 4_565 yes
Cu5 Al2 C15 127.1(3) 3_565 . 4_565 yes
C11 Al2 C12 35.5(4) 4_565 . 4_565 yes
C11 Al2 C13 60.2(4) 4_565 . 4_565 yes
C11 Al2 C14 61.0(4) 4_565 . 4_565 yes
C11 Al2 C15 36.4(3) 4_565 . 4_565 yes
C12 Al2 C13 35.8(3) 4_565 . 4_565 yes
C12 Al2 C14 60.0(3) 4_565 . 4_565 yes
C12 Al2 C15 59.6(4) 4_565 . 4_565 yes
C13 Al2 C14 36.2(3) 4_565 . 4_565 yes
C13 Al2 C15 60.5(4) 4_565 . 4_565 yes
C14 Al2 C15 36.9(4) 4_565 . 4_565 yes
Al1 C1 C2 71.3(3) . . . yes
Al1 C1 C5 72.4(3) . . . yes
Al1 C1 C6 121.7(4) . . . yes
C2 C1 C5 108.3(4) . . . no
C2 C1 C6 126.3(5) . . . no
C5 C1 C6 125.3(5) . . . no
Al1 C2 C1 72.8(3) . . . yes
Al1 C2 C3 72.2(3) . . . yes
Al1 C2 C7 121.6(4) . . . yes
C1 C2 C3 107.9(4) . . . no
C1 C2 C7 126.4(5) . . . no
C3 C2 C7 125.7(4) . . . no
Al1 C3 C2 71.6(3) . . . yes
Al1 C3 C4 72.9(3) . . . yes
Al1 C3 C8 124.0(4) . . . yes
C2 C3 C4 108.5(4) . . . no
C2 C3 C8 126.3(4) . . . no
C4 C3 C8 125.2(5) . . . no
Al1 C4 C3 71.4(3) . . . yes
Al1 C4 C5 72.1(3) . . . yes
Al1 C4 C9 124.5(4) . . . yes
C3 C4 C5 107.9(4) . . . no
C3 C4 C9 124.1(5) . . . no
C5 C4 C9 127.9(4) . . . no
Al1 C5 C1 71.6(3) . . . yes
Al1 C5 C4 71.9(2) . . . yes
Al1 C5 C10 122.5(4) . . . yes
C1 C5 C4 107.4(4) . . . no
C1 C5 C10 127.0(5) . . . no
C4 C5 C10 125.6(5) . . . no
Al2 C11 C12 74.0(6) . . . yes
Al2 C11 C15 71.2(6) . . . yes
Al2 C11 C16 124.6(9) . . . yes
C12 C11 C15 108.0(9) . . . no
C12 C11 C16 126.7(9) . . . no
C15 C11 C16 125.2(11) . . . no
Al2 C12 C11 70.5(6) . . . yes
Al2 C12 C13 70.1(5) . . . yes
Al2 C12 C17 124.8(7) . . . yes
C11 C12 C13 108.3(7) . . . no
C11 C12 C17 125.4(9) . . . no
C13 C12 C17 126.3(9) . . . no
Al2 C13 C12 74.2(5) . . . yes
Al2 C13 C14 70.6(5) . . . yes
Al2 C13 C18 121.1(4) . . . yes
C12 C13 C14 108.3(7) . . . no
C12 C13 C18 125.4(8) . . . no
C14 C13 C18 126.4(8) . . . no
Al2 C14 C13 73.2(5) . . . yes
Al2 C14 C15 72.6(6) . . . yes
Al2 C14 C19 119.6(7) . . . yes
C13 C14 C15 107.9(7) . . . no
C13 C14 C19 123.6(9) . . . no
C15 C14 C19 128.6(9) . . . no
Al2 C15 C11 72.4(6) . . . yes
Al2 C15 C14 70.5(6) . . . yes
Al2 C15 C20 123.7(8) . . . yes
C11 C15 C14 107.5(9) . . . no
C11 C15 C20 126.6(10) . . . no
C14 C15 C20 125.9(8) . . . no
C1 C6 H6A 109.00 . . . no
C1 C6 H6B 109.00 . . . no
C1 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 110.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 110.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 110.00 . . . no
C3 C8 H8A 109.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 109.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 110.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
C11 C16 H16A 109.00 . . . no
C11 C16 H16B 109.00 . . . no
C11 C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C12 C17 H17A 109.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 109.00 . . . no
C14 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
C15 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al2 Cu1 Al1 Cu5 -96.78(9) . . . . no
Al2 Cu1 Al1 Cu6 -163.40(10) . . . . no
Al2 Cu1 Al1 C1 26.8(2) . . . . no
Al2 Cu1 Al1 C3 147.1(3) . . . . no
Al2 Cu1 Al1 C4 109.59(18) . . . . no
Al2 Cu1 Al1 C5 67.72(17) . . . . no
Al2 Cu1 Al1 Cu5 -47.61(8) . . . 2_555 no
Cu3 Cu1 Al1 Cu5 50.29(7) 2_555 . . . no
Cu3 Cu1 Al1 C1 173.8(2) 2_555 . . . no
Cu3 Cu1 Al1 C3 -65.8(3) 2_555 . . . no
Cu3 Cu1 Al1 C4 -103.34(18) 2_555 . . . no
Cu3 Cu1 Al1 C5 -145.22(16) 2_555 . . . no
Cu4 Cu1 Al1 Cu5 -179.49(13) 2_555 . . . no
Cu4 Cu1 Al1 C1 -56.0(2) 2_555 . . . no
Cu4 Cu1 Al1 C3 64.4(4) 2_555 . . . no
Cu4 Cu1 Al1 C4 26.9(2) 2_555 . . . no
Cu4 Cu1 Al1 C5 -15.00(19) 2_555 . . . no
Cu5 Cu1 Al1 Cu5 -49.17(7) 2_555 . . . no
Cu5 Cu1 Al1 Cu6 -115.79(8) 2_555 . . . no
Cu5 Cu1 Al1 C1 74.4(2) 2_555 . . . no
Cu5 Cu1 Al1 C3 -165.3(3) 2_555 . . . no
Cu5 Cu1 Al1 C4 157.20(18) 2_555 . . . no
Cu5 Cu1 Al1 C5 115.32(16) 2_555 . . . no
Cu5 Cu1 Al1 Cu5 6.40(16) 3_565 . . . no
Cu5 Cu1 Al1 Cu6 -60.21(16) 3_565 . . . no
Cu5 Cu1 Al1 C1 129.9(2) 3_565 . . . no
Cu5 Cu1 Al1 C3 -109.7(3) 3_565 . . . no
Cu5 Cu1 Al1 C4 -147.2(2) 3_565 . . . no
Cu5 Cu1 Al1 C5 170.90(19) 3_565 . . . no
Al1 Cu1 Al1 Cu5 98.92(8) 4_565 . . . no
Al1 Cu1 Al1 Cu6 32.30(7) 4_565 . . . no
Al1 Cu1 Al1 C1 -137.6(2) 4_565 . . . no
Al1 Cu1 Al1 C3 -17.2(4) 4_565 . . . no
Al1 Cu1 Al1 C4 -54.71(19) 4_565 . . . no
Al1 Cu1 Al1 C5 -96.59(16) 4_565 . . . no
Al1 Cu1 Al2 Cu3 98.20(8) . . . . no
Al1 Cu1 Al2 C11 -109.0(3) . . . . no
Al1 Cu1 Al2 C12 -148.8(5) . . . . no
Al1 Cu1 Al2 C14 -22.2(4) . . . . no
Al1 Cu1 Al2 C15 -65.2(3) . . . . no
Al1 Cu1 Al2 Cu5 47.17(7) . . . 2_555 no
Al1 Cu1 Al2 Cu5 149.23(11) . . . 3_565 no
Al1 Cu1 Al2 C11 -54.6(3) . . . 4_565 no
Al1 Cu1 Al2 C12 -14.8(6) . . . 4_565 no
Al1 Cu1 Al2 C14 -141.4(4) . . . 4_565 no
Al1 Cu1 Al2 C15 -98.4(3) . . . 4_565 no
Cu5 Cu1 Al2 C11 -156.2(3) 2_555 . . . no
Cu5 Cu1 Al2 C12 164.1(5) 2_555 . . . no
Cu5 Cu1 Al2 C14 -69.4(4) 2_555 . . . no
Cu5 Cu1 Al2 C15 -112.3(3) 2_555 . . . no
Cu5 Cu1 Al2 C11 101.7(3) 3_565 . . . no
Cu5 Cu1 Al2 C12 62.0(5) 3_565 . . . no
Cu5 Cu1 Al2 C14 -171.5(4) 3_565 . . . no
Cu5 Cu1 Al2 C15 145.6(3) 3_565 . . . no
Al1 Cu1 Al2 C11 54.6(3) 4_565 . . . no
Al1 Cu1 Al2 C12 14.8(6) 4_565 . . . no
Al1 Cu1 Al2 C14 141.4(4) 4_565 . . . no
Al1 Cu1 Al2 C15 98.4(3) 4_565 . . . no
Al1 Cu1 Cu5 Cu3 156.15(8) . . 2_555 . no
Al1 Cu1 Cu5 Al2 -137.40(6) . . 2_555 . no
Al2 Cu1 Cu5 Al1 137.40(6) . . 2_555 . no
Al1 Cu1 Cu5 Cu3 -50.38(17) . . 3_565 . no
Al1 Cu1 Cu5 Al2 -116.83(15) . . 3_565 . no
Al1 Cu1 Al1 Cu6 -32.30(7) . . 4_565 . no
Cu5 Cu3 Al2 C11 -167.7(8) 2_555 . . . no
Cu5 Cu3 Al2 C12 162.4(3) 2_555 . . . no
Cu5 Cu3 Al2 C13 123.2(2) 2_555 . . . no
Cu5 Cu3 Al2 C14 84.8(3) 2_555 . . . no
Al1 Cu3 Al2 C11 145.6(7) 2_555 . . . no
Al1 Cu3 Al2 C12 115.6(3) 2_555 . . . no
Al1 Cu3 Al2 C13 76.4(2) 2_555 . . . no
Al1 Cu3 Al2 C14 38.0(3) 2_555 . . . no
Cu5 Cu3 Al2 C11 -65.8(8) 3_565 . . . no
Cu5 Cu3 Al2 C12 -95.8(3) 3_565 . . . no
Cu5 Cu3 Al2 C13 -134.9(2) 3_565 . . . no
Cu5 Cu3 Al2 C14 -173.4(3) 3_565 . . . no
Al1 Cu3 Al2 C11 -19.0(8) 3_565 . . . no
Al1 Cu3 Al2 C12 -49.0(3) 3_565 . . . no
Al1 Cu3 Al2 C13 -88.1(2) 3_565 . . . no
Al1 Cu3 Al2 C14 -126.6(3) 3_565 . . . no
Al2 Cu3 Cu5 Al1 107.30(15) . . 2_555 . no
Al2 Cu3 Al1 Cu5 95.97(9) . . 2_555 . no
Al1 Cu5 Al1 Cu1 92.67(8) 2_555 . . . no
Al1 Cu5 Al1 Cu6 158.61(10) 2_555 . . . no
Al1 Cu5 Al1 C1 -33.7(2) 2_555 . . . no
Al1 Cu5 Al1 C2 -71.49(17) 2_555 . . . no
Al1 Cu5 Al1 C3 -111.60(18) 2_555 . . . no
Al1 Cu5 Al1 C4 -142.0(3) 2_555 . . . no
Al1 Cu5 Al1 Cu5 43.13(8) 2_555 . . 2_555 no
Al2 Cu5 Al1 Cu1 -95.01(8) 2_555 . . . no
Al2 Cu5 Al1 Cu6 -29.07(7) 2_555 . . . no
Al2 Cu5 Al1 C1 138.62(18) 2_555 . . . no
Al2 Cu5 Al1 C2 100.83(16) 2_555 . . . no
Al2 Cu5 Al1 C3 60.73(19) 2_555 . . . no
Al2 Cu5 Al1 C4 30.4(4) 2_555 . . . no
Al1 Cu5 Al1 Cu3 -93.16(8) . . 2_555 . no
Al1 Cu5 Al1 Cu4 -159.29(10) . . 2_555 . no
Al1 Cu5 Al1 Cu5 -43.13(8) . . 2_555 2_555 no
Al1 Cu5 Al1 C1 85.47(17) . . 2_555 2_555 no
Al1 Cu5 Al1 C2 47.18(17) . . 2_555 2_555 no
Al1 Cu5 Al1 C3 22.8(4) . . 2_555 2_555 no
Al1 Cu5 Al1 C5 123.05(18) . . 2_555 2_555 no
Al1 Cu5 Al2 Cu4 158.85(9) . . 2_555 . no
Al1 Cu5 Al2 Cu6 28.69(6) . . 2_555 . no
Cu3 Cu6 Al1 Cu5 -38.61(12) 2_555 . . . no
Cu3 Cu6 Al1 C2 -130.8(2) 2_555 . . . no
Cu3 Cu6 Al1 C3 -158.35(17) 2_555 . . . no
Cu3 Cu6 Al1 C4 164.07(17) 2_555 . . . no
Cu3 Cu6 Al1 C5 137.2(2) 2_555 . . . no
Al2 Cu6 Al1 Cu5 27.34(7) 2_555 . . . no
Al2 Cu6 Al1 C2 -64.8(2) 2_555 . . . no
Al2 Cu6 Al1 C3 -92.40(14) 2_555 . . . no
Al2 Cu6 Al1 C4 -129.98(14) 2_555 . . . no
Al2 Cu6 Al1 C5 -156.83(19) 2_555 . . . no
Al1 Cu6 Al1 Cu1 -31.10(7) 4_565 . . . no
Al1 Cu6 Al1 Cu5 -108.95(9) 4_565 . . . no
Al1 Cu6 Al1 C2 158.89(17) 4_565 . . . no
Al1 Cu6 Al1 C3 131.31(13) 4_565 . . . no
Al1 Cu6 Al1 C4 93.73(15) 4_565 . . . no
Al1 Cu6 Al1 C5 66.9(2) 4_565 . . . no
Al1 Cu6 Al2 Cu5 -27.52(7) . . 2_555 . no
Al1 Cu6 Al1 Cu1 31.10(7) . . 4_565 . no
Cu1 Al1 C1 C2 -164.3(2) . . . . no
Cu1 Al1 C1 C5 78.6(3) . . . . no
Cu1 Al1 C1 C6 -42.6(5) . . . . no
Cu5 Al1 C1 C2 -72.6(3) . . . . no
Cu5 Al1 C1 C5 170.3(2) . . . . no
Cu5 Al1 C1 C6 49.1(5) . . . . no
C2 Al1 C1 C5 -117.1(4) . . . . no
C2 Al1 C1 C6 121.8(5) . . . . no
C3 Al1 C1 C2 37.9(3) . . . . no
C3 Al1 C1 C5 -79.2(3) . . . . no
C3 Al1 C1 C6 159.7(5) . . . . no
C4 Al1 C1 C2 79.5(3) . . . . no
C4 Al1 C1 C5 -37.6(3) . . . . no
C4 Al1 C1 C6 -158.8(5) . . . . no
C5 Al1 C1 C2 117.1(4) . . . . no
C5 Al1 C1 C6 -121.2(5) . . . . no
Cu4 Al1 C1 C2 177.9(2) 2_555 . . . no
Cu4 Al1 C1 C5 60.9(3) 2_555 . . . no
Cu4 Al1 C1 C6 -60.3(4) 2_555 . . . no
Cu5 Al1 C1 C2 -118.7(3) 2_555 . . . no
Cu5 Al1 C1 C5 124.3(3) 2_555 . . . no
Cu5 Al1 C1 C6 3.1(4) 2_555 . . . no
Cu5 Al1 C2 C1 128.7(3) . . . . no
Cu5 Al1 C2 C3 -115.4(2) . . . . no
Cu5 Al1 C2 C7 6.0(5) . . . . no
Cu6 Al1 C2 C1 -164.3(2) . . . . no
Cu6 Al1 C2 C3 -48.4(3) . . . . no
Cu6 Al1 C2 C7 73.1(5) . . . . no
C1 Al1 C2 C3 115.9(4) . . . . no
C1 Al1 C2 C7 -122.6(6) . . . . no
C3 Al1 C2 C1 -115.9(4) . . . . no
C3 Al1 C2 C7 121.5(5) . . . . no
C4 Al1 C2 C1 -79.0(3) . . . . no
C4 Al1 C2 C3 37.0(2) . . . . no
C4 Al1 C2 C7 158.4(5) . . . . no
C5 Al1 C2 C1 -37.2(3) . . . . no
C5 Al1 C2 C3 78.8(3) . . . . no
C5 Al1 C2 C7 -159.8(5) . . . . no
Cu3 Al1 C2 C1 171.6(3) 2_555 . . . no
Cu3 Al1 C2 C3 -72.4(3) 2_555 . . . no
Cu3 Al1 C2 C7 49.0(5) 2_555 . . . no
Cu4 Al1 C2 C1 -4.7(5) 2_555 . . . no
Cu4 Al1 C2 C3 111.3(4) 2_555 . . . no
Cu4 Al1 C2 C7 -127.3(4) 2_555 . . . no
Cu5 Al1 C2 C1 79.8(3) 2_555 . . . no
Cu5 Al1 C2 C3 -164.3(2) 2_555 . . . no
Cu5 Al1 C2 C7 -42.8(5) 2_555 . . . no
Cu1 Al1 C3 C2 -171.5(3) . . . . no
Cu1 Al1 C3 C4 -54.6(5) . . . . no
Cu1 Al1 C3 C8 66.6(5) . . . . no
Cu5 Al1 C3 C2 84.8(3) . . . . no
Cu5 Al1 C3 C4 -158.4(2) . . . . no
Cu5 Al1 C3 C8 -37.1(5) . . . . no
Cu6 Al1 C3 C2 146.7(2) . . . . no
Cu6 Al1 C3 C4 -96.5(3) . . . . no
Cu6 Al1 C3 C8 24.8(4) . . . . no
C1 Al1 C3 C2 -37.6(3) . . . . no
C1 Al1 C3 C4 79.3(3) . . . . no
C1 Al1 C3 C8 -159.4(5) . . . . no
C2 Al1 C3 C4 116.9(4) . . . . no
C2 Al1 C3 C8 -121.9(5) . . . . no
C4 Al1 C3 C2 -116.9(4) . . . . no
C4 Al1 C3 C8 121.3(6) . . . . no
C5 Al1 C3 C2 -79.5(3) . . . . no
C5 Al1 C3 C4 37.4(3) . . . . no
C5 Al1 C3 C8 158.7(5) . . . . no
Cu3 Al1 C3 C2 138.8(2) 2_555 . . . no
Cu3 Al1 C3 C4 -104.4(3) 2_555 . . . no
Cu3 Al1 C3 C8 16.9(5) 2_555 . . . no
Cu4 Al1 C3 C2 -141.4(2) 2_555 . . . no
Cu4 Al1 C3 C4 -24.6(4) 2_555 . . . no
Cu4 Al1 C3 C8 96.7(4) 2_555 . . . no
Cu5 Al1 C3 C2 35.5(5) 2_555 . . . no
Cu5 Al1 C3 C4 152.3(3) 2_555 . . . no
Cu5 Al1 C3 C8 -86.4(6) 2_555 . . . no
Cu1 Al1 C4 C3 156.7(2) . . . . no
Cu1 Al1 C4 C5 -86.5(3) . . . . no
Cu1 Al1 C4 C9 37.7(5) . . . . no
Cu5 Al1 C4 C3 45.8(5) . . . . no
Cu5 Al1 C4 C5 162.5(3) . . . . no
Cu5 Al1 C4 C9 -73.3(6) . . . . no
Cu6 Al1 C4 C3 95.3(3) . . . . no
Cu6 Al1 C4 C5 -147.9(3) . . . . no
Cu6 Al1 C4 C9 -23.8(4) . . . . no
C1 Al1 C4 C3 -79.1(3) . . . . no
C1 Al1 C4 C5 37.6(3) . . . . no
C1 Al1 C4 C9 161.8(5) . . . . no
C2 Al1 C4 C3 -37.5(3) . . . . no
C2 Al1 C4 C5 79.3(3) . . . . no
C2 Al1 C4 C9 -156.5(5) . . . . no
C3 Al1 C4 C5 116.8(4) . . . . no
C3 Al1 C4 C9 -119.1(5) . . . . no
C5 Al1 C4 C3 -116.8(4) . . . . no
C5 Al1 C4 C9 124.2(5) . . . . no
Cu3 Al1 C4 C3 101.3(3) 2_555 . . . no
Cu3 Al1 C4 C5 -142.0(3) 2_555 . . . no
Cu3 Al1 C4 C9 -17.8(5) 2_555 . . . no
Cu4 Al1 C4 C3 165.5(3) 2_555 . . . no
Cu4 Al1 C4 C5 -77.8(3) 2_555 . . . no
Cu4 Al1 C4 C9 46.4(4) 2_555 . . . no
Cu1 Al1 C5 C1 -126.5(3) . . . . no
Cu1 Al1 C5 C4 117.4(3) . . . . no
Cu1 Al1 C5 C10 -3.8(5) . . . . no
Cu6 Al1 C5 C1 163.1(2) . . . . no
Cu6 Al1 C5 C4 47.0(4) . . . . no
Cu6 Al1 C5 C10 -74.3(5) . . . . no
C1 Al1 C5 C4 -116.1(4) . . . . no
C1 Al1 C5 C10 122.6(6) . . . . no
C2 Al1 C5 C1 37.0(3) . . . . no
C2 Al1 C5 C4 -79.1(3) . . . . no
C2 Al1 C5 C10 159.6(5) . . . . no
C3 Al1 C5 C1 79.1(3) . . . . no
C3 Al1 C5 C4 -37.1(3) . . . . no
C3 Al1 C5 C10 -158.3(5) . . . . no
C4 Al1 C5 C1 116.1(4) . . . . no
C4 Al1 C5 C10 -121.2(6) . . . . no
Cu3 Al1 C5 C1 -173.9(3) 2_555 . . . no
Cu3 Al1 C5 C4 69.9(4) 2_555 . . . no
Cu3 Al1 C5 C10 -51.3(6) 2_555 . . . no
Cu4 Al1 C5 C1 -131.2(3) 2_555 . . . no
Cu4 Al1 C5 C4 112.7(3) 2_555 . . . no
Cu4 Al1 C5 C10 -8.5(5) 2_555 . . . no
Cu5 Al1 C5 C1 -74.8(3) 2_555 . . . no
Cu5 Al1 C5 C4 169.1(2) 2_555 . . . no
Cu5 Al1 C5 C10 47.8(5) 2_555 . . . no
Cu1 Al2 C11 C12 -147.3(5) . . . . no
Cu1 Al2 C11 C15 96.8(7) . . . . no
Cu1 Al2 C11 C16 -23.5(10) . . . . no
Cu3 Al2 C11 C12 -45.1(10) . . . . no
Cu3 Al2 C11 C15 -160.9(6) . . . . no
Cu3 Al2 C11 C16 78.8(13) . . . . no
C12 Al2 C11 C15 -115.9(9) . . . . no
C12 Al2 C11 C16 123.9(11) . . . . no
C13 Al2 C11 C12 36.2(5) . . . . no
C13 Al2 C11 C15 -79.7(7) . . . . no
C13 Al2 C11 C16 160.0(10) . . . . no
C14 Al2 C11 C12 78.0(6) . . . . no
C14 Al2 C11 C15 -37.9(7) . . . . no
C14 Al2 C11 C16 -158.2(10) . . . . no
C15 Al2 C11 C12 115.9(9) . . . . no
C15 Al2 C11 C16 -120.3(13) . . . . no
Cu4 Al2 C11 C12 -156.1(5) 2_555 . . . no
Cu4 Al2 C11 C15 88.1(7) 2_555 . . . no
Cu4 Al2 C11 C16 -32.2(9) 2_555 . . . no
Cu5 Al2 C11 C12 159.9(6) 2_555 . . . no
Cu5 Al2 C11 C15 44.1(12) 2_555 . . . no
Cu5 Al2 C11 C16 -76.2(11) 2_555 . . . no
Cu6 Al2 C11 C12 -17.6(8) 2_555 . . . no
Cu6 Al2 C11 C15 -133.4(6) 2_555 . . . no
Cu6 Al2 C11 C16 106.3(10) 2_555 . . . no
Cu5 Al2 C11 C12 -93.8(6) 3_565 . . . no
Cu5 Al2 C11 C15 150.4(6) 3_565 . . . no
Cu5 Al2 C11 C16 30.1(10) 3_565 . . . no
C11 Al2 C11 C12 106.0(8) 4_565 . . . no
C11 Al2 C11 C15 -9.9(7) 4_565 . . . no
C11 Al2 C11 C16 -130.2(12) 4_565 . . . no
C12 Al2 C11 C12 66.5(6) 4_565 . . . no
C12 Al2 C11 C15 -49.4(7) 4_565 . . . no
C12 Al2 C11 C16 -169.7(10) 4_565 . . . no
C13 Al2 C11 C12 24.8(5) 4_565 . . . no
C13 Al2 C11 C15 -91.1(7) 4_565 . . . no
C13 Al2 C11 C16 148.6(10) 4_565 . . . no
C14 Al2 C11 C12 -12.7(7) 4_565 . . . no
C14 Al2 C11 C15 -128.6(11) 4_565 . . . no
C14 Al2 C11 C16 111.1(11) 4_565 . . . no
C15 Al2 C11 C12 144(3) 4_565 . . . no
C15 Al2 C11 C15 28(2) 4_565 . . . no
C15 Al2 C11 C16 -93(3) 4_565 . . . no
Cu1 Al2 C12 C11 63.5(8) . . . . no
Cu1 Al2 C12 C13 -177.6(3) . . . . no
Cu1 Al2 C12 C17 -56.7(11) . . . . no
Cu3 Al2 C12 C11 159.0(5) . . . . no
Cu3 Al2 C12 C13 -82.2(5) . . . . no
Cu3 Al2 C12 C17 38.8(10) . . . . no
C11 Al2 C12 C13 118.9(7) . . . . no
C11 Al2 C12 C17 -120.2(11) . . . . no
C13 Al2 C12 C11 -118.9(7) . . . . no
C13 Al2 C12 C17 120.9(11) . . . . no
C14 Al2 C12 C11 -81.2(6) . . . . no
C14 Al2 C12 C13 37.7(5) . . . . no
C14 Al2 C12 C17 158.6(10) . . . . no
C15 Al2 C12 C11 -38.2(6) . . . . no
C15 Al2 C12 C13 80.6(5) . . . . no
C15 Al2 C12 C17 -158.5(10) . . . . no
Cu4 Al2 C12 C11 36.8(7) 2_555 . . . no
Cu4 Al2 C12 C13 155.6(3) 2_555 . . . no
Cu4 Al2 C12 C17 -83.4(10) 2_555 . . . no
Cu6 Al2 C12 C11 169.2(5) 2_555 . . . no
Cu6 Al2 C12 C13 -72.0(5) 2_555 . . . no
Cu6 Al2 C12 C17 48.9(9) 2_555 . . . no
Cu5 Al2 C12 C11 107.5(5) 3_565 . . . no
Cu5 Al2 C12 C13 -133.7(4) 3_565 . . . no
Cu5 Al2 C12 C17 -12.8(10) 3_565 . . . no
C11 Al2 C12 C11 -49.1(6) 4_565 . . . no
C11 Al2 C12 C13 69.8(5) 4_565 . . . no
C11 Al2 C12 C17 -169.3(10) 4_565 . . . no
C12 Al2 C12 C11 -90.5(6) 4_565 . . . no
C12 Al2 C12 C13 28.4(5) 4_565 . . . no
C12 Al2 C12 C17 149.3(10) 4_565 . . . no
C13 Al2 C12 C11 -129.1(9) 4_565 . . . no
C13 Al2 C12 C13 -10.3(5) 4_565 . . . no
C13 Al2 C12 C17 110.6(12) 4_565 . . . no
C14 Al2 C12 C11 36.2(18) 4_565 . . . no
C14 Al2 C12 C13 155(2) 4_565 . . . no
C14 Al2 C12 C17 -84(2) 4_565 . . . no
C15 Al2 C12 C11 -8.3(6) 4_565 . . . no
C15 Al2 C12 C13 110.6(6) 4_565 . . . no
C15 Al2 C12 C17 -128.5(10) 4_565 . . . no
Cu3 Al2 C13 C12 117.5(5) . . . . no
Cu3 Al2 C13 C14 -126.0(5) . . . . no
Cu3 Al2 C13 C18 -4.6(8) . . . . no
C11 Al2 C13 C12 -35.9(5) . . . . no
C11 Al2 C13 C14 80.6(5) . . . . no
C11 Al2 C13 C18 -158.0(8) . . . . no
C12 Al2 C13 C14 116.4(7) . . . . no
C12 Al2 C13 C18 -122.1(9) . . . . no
C14 Al2 C13 C12 -116.4(7) . . . . no
C14 Al2 C13 C18 121.5(9) . . . . no
C15 Al2 C13 C12 -78.0(5) . . . . no
C15 Al2 C13 C14 38.5(5) . . . . no
C15 Al2 C13 C18 159.9(8) . . . . no
Cu5 Al2 C13 C12 166.4(4) 2_555 . . . no
Cu5 Al2 C13 C14 -77.1(5) 2_555 . . . no
Cu5 Al2 C13 C18 44.3(8) 2_555 . . . no
Cu6 Al2 C13 C12 115.8(5) 2_555 . . . no
Cu6 Al2 C13 C14 -127.8(5) 2_555 . . . no
Cu6 Al2 C13 C18 -6.3(7) 2_555 . . . no
Cu5 Al2 C13 C12 70.8(5) 3_565 . . . no
Cu5 Al2 C13 C14 -172.7(4) 3_565 . . . no
Cu5 Al2 C13 C18 -51.3(8) 3_565 . . . no
C11 Al2 C13 C12 -87.6(6) 4_565 . . . no
C11 Al2 C13 C14 28.8(5) 4_565 . . . no
C11 Al2 C13 C18 150.3(8) 4_565 . . . no
C12 Al2 C13 C12 -120.7(8) 4_565 . . . no
C12 Al2 C13 C14 -4.3(7) 4_565 . . . no
C12 Al2 C13 C18 117.2(11) 4_565 . . . no
C13 Al2 C13 C12 25.2(10) 4_565 . . . no
C13 Al2 C13 C14 141.6(12) 4_565 . . . no
C13 Al2 C13 C18 -96.9(12) 4_565 . . . no
C14 Al2 C13 C12 -6.0(6) 4_565 . . . no
C14 Al2 C13 C14 110.5(6) 4_565 . . . no
C14 Al2 C13 C18 -128.1(9) 4_565 . . . no
C15 Al2 C13 C12 -46.1(5) 4_565 . . . no
C15 Al2 C13 C14 70.3(5) 4_565 . . . no
C15 Al2 C13 C18 -168.2(8) 4_565 . . . no
Cu1 Al2 C14 C13 169.8(3) . . . . no
Cu1 Al2 C14 C15 -74.7(7) . . . . no
Cu1 Al2 C14 C19 50.3(10) . . . . no
Cu3 Al2 C14 C13 74.9(5) . . . . no
Cu3 Al2 C14 C15 -169.6(5) . . . . no
Cu3 Al2 C14 C19 -44.6(9) . . . . no
C11 Al2 C14 C13 -78.2(6) . . . . no
C11 Al2 C14 C15 37.4(6) . . . . no
C11 Al2 C14 C19 162.3(10) . . . . no
C12 Al2 C14 C13 -37.2(5) . . . . no
C12 Al2 C14 C15 78.3(6) . . . . no
C12 Al2 C14 C19 -156.7(10) . . . . no
C13 Al2 C14 C15 115.5(8) . . . . no
C13 Al2 C14 C19 -119.5(10) . . . . no
C15 Al2 C14 C13 -115.5(8) . . . . no
C15 Al2 C14 C19 125.0(11) . . . . no
Cu4 Al2 C14 C13 -169.5(3) 2_555 . . . no
Cu4 Al2 C14 C15 -54.0(6) 2_555 . . . no
Cu4 Al2 C14 C19 71.0(9) 2_555 . . . no
Cu5 Al2 C14 C13 124.3(4) 2_555 . . . no
Cu5 Al2 C14 C15 -120.1(5) 2_555 . . . no
Cu5 Al2 C14 C19 4.8(9) 2_555 . . . no
Cu6 Al2 C14 C13 61.2(5) 2_555 . . . no
Cu6 Al2 C14 C15 176.7(5) 2_555 . . . no
Cu6 Al2 C14 C19 -58.3(8) 2_555 . . . no
C11 Al2 C14 C13 -122.0(9) 4_565 . . . no
C11 Al2 C14 C15 -6.4(7) 4_565 . . . no
C11 Al2 C14 C19 118.5(12) 4_565 . . . no
C12 Al2 C14 C13 11.0(17) 4_565 . . . no
C12 Al2 C14 C15 127(2) 4_565 . . . no
C12 Al2 C14 C19 -109(2) 4_565 . . . no
C13 Al2 C14 C13 -9.4(4) 4_565 . . . no
C13 Al2 C14 C15 106.1(7) 4_565 . . . no
C13 Al2 C14 C19 -128.9(10) 4_565 . . . no
C14 Al2 C14 C13 -47.1(5) 4_565 . . . no
C14 Al2 C14 C15 68.5(6) 4_565 . . . no
C14 Al2 C14 C19 -166.6(9) 4_565 . . . no
C15 Al2 C14 C13 -88.6(6) 4_565 . . . no
C15 Al2 C14 C15 27.0(6) 4_565 . . . no
C15 Al2 C14 C19 151.9(10) 4_565 . . . no
Cu1 Al2 C15 C11 -108.4(7) . . . . no
Cu1 Al2 C15 C14 135.1(5) . . . . no
Cu1 Al2 C15 C20 14.3(9) . . . . no
C11 Al2 C15 C14 -116.5(10) . . . . no
C11 Al2 C15 C20 122.7(12) . . . . no
C12 Al2 C15 C11 37.2(7) . . . . no
C12 Al2 C15 C14 -79.3(6) . . . . no
C12 Al2 C15 C20 159.9(10) . . . . no
C13 Al2 C15 C11 78.8(7) . . . . no
C13 Al2 C15 C14 -37.8(5) . . . . no
C13 Al2 C15 C20 -158.6(9) . . . . no
C14 Al2 C15 C11 116.5(10) . . . . no
C14 Al2 C15 C20 -120.8(10) . . . . no
Cu4 Al2 C15 C11 -103.1(7) 2_555 . . . no
Cu4 Al2 C15 C14 140.4(5) 2_555 . . . no
Cu4 Al2 C15 C20 19.6(8) 2_555 . . . no
Cu5 Al2 C15 C11 -162.1(6) 2_555 . . . no
Cu5 Al2 C15 C14 81.4(6) 2_555 . . . no
Cu5 Al2 C15 C20 -39.4(10) 2_555 . . . no
Cu6 Al2 C15 C11 110.1(7) 2_555 . . . no
Cu6 Al2 C15 C14 -6.5(9) 2_555 . . . no
Cu6 Al2 C15 C20 -127.2(8) 2_555 . . . no
Cu5 Al2 C15 C11 -56.7(10) 3_565 . . . no
Cu5 Al2 C15 C14 -173.2(4) 3_565 . . . no
Cu5 Al2 C15 C20 66.0(10) 3_565 . . . no
C11 Al2 C15 C11 135(3) 4_565 . . . no
C11 Al2 C15 C14 18(2) 4_565 . . . no
C11 Al2 C15 C20 -103(3) 4_565 . . . no
C12 Al2 C15 C11 104.8(9) 4_565 . . . no
C12 Al2 C15 C14 -11.8(5) 4_565 . . . no
C12 Al2 C15 C20 -132.5(10) 4_565 . . . no
C13 Al2 C15 C11 67.1(7) 4_565 . . . no
C13 Al2 C15 C14 -49.5(6) 4_565 . . . no
C13 Al2 C15 C20 -170.3(9) 4_565 . . . no
C14 Al2 C15 C11 25.7(7) 4_565 . . . no
C14 Al2 C15 C14 -90.8(7) 4_565 . . . no
C14 Al2 C15 C20 148.4(10) 4_565 . . . no
C15 Al2 C15 C11 -9.5(9) 4_565 . . . no
C15 Al2 C15 C14 -126.0(12) 4_565 . . . no
C15 Al2 C15 C20 113.2(13) 4_565 . . . no
Al1 C1 C2 C3 -64.1(3) . . . . no
Al1 C1 C2 C7 117.0(5) . . . . no
C5 C1 C2 Al1 63.4(4) . . . . no
C5 C1 C2 C3 -0.7(6) . . . . no
C5 C1 C2 C7 -179.7(5) . . . . no
C6 C1 C2 Al1 -116.1(5) . . . . no
C6 C1 C2 C3 179.8(5) . . . . no
C6 C1 C2 C7 0.8(9) . . . . no
Al1 C1 C5 C4 63.4(3) . . . . no
Al1 C1 C5 C10 -117.3(6) . . . . no
C2 C1 C5 Al1 -62.7(4) . . . . no
C2 C1 C5 C4 0.7(6) . . . . no
C2 C1 C5 C10 180.0(5) . . . . no
C6 C1 C5 Al1 116.8(5) . . . . no
C6 C1 C5 C4 -179.8(5) . . . . no
C6 C1 C5 C10 -0.5(9) . . . . no
Al1 C2 C3 C4 -64.0(3) . . . . no
Al1 C2 C3 C8 119.1(5) . . . . no
C1 C2 C3 Al1 64.5(4) . . . . no
C1 C2 C3 C4 0.5(6) . . . . no
C1 C2 C3 C8 -176.4(5) . . . . no
C7 C2 C3 Al1 -116.6(5) . . . . no
C7 C2 C3 C4 179.4(5) . . . . no
C7 C2 C3 C8 2.6(8) . . . . no
Al1 C3 C4 C5 -63.2(3) . . . . no
Al1 C3 C4 C9 119.6(5) . . . . no
C2 C3 C4 Al1 63.2(3) . . . . no
C2 C3 C4 C5 0.0(6) . . . . no
C2 C3 C4 C9 -177.2(5) . . . . no
C8 C3 C4 Al1 -119.9(5) . . . . no
C8 C3 C4 C5 176.9(5) . . . . no
C8 C3 C4 C9 -0.3(8) . . . . no
Al1 C4 C5 C1 -63.2(3) . . . . no
Al1 C4 C5 C10 117.5(6) . . . . no
C3 C4 C5 Al1 62.8(3) . . . . no
C3 C4 C5 C1 -0.4(6) . . . . no
C3 C4 C5 C10 -179.7(5) . . . . no
C9 C4 C5 Al1 -120.2(6) . . . . no
C9 C4 C5 C1 176.6(5) . . . . no
C9 C4 C5 C10 -2.7(9) . . . . no
Al2 C11 C12 C13 -60.1(6) . . . . no
Al2 C11 C12 C17 119.5(11) . . . . no
C15 C11 C12 Al2 63.6(8) . . . . no
C15 C11 C12 C13 3.5(13) . . . . no
C15 C11 C12 C17 -176.9(11) . . . . no
C16 C11 C12 Al2 -121.6(13) . . . . no
C16 C11 C12 C13 178.3(11) . . . . no
C16 C11 C12 C17 -2.1(19) . . . . no
Al2 C11 C15 C14 62.2(8) . . . . no
Al2 C11 C15 C20 -119.2(12) . . . . no
C12 C11 C15 Al2 -65.4(8) . . . . no
C12 C11 C15 C14 -3.2(14) . . . . no
C12 C11 C15 C20 175.4(11) . . . . no
C16 C11 C15 Al2 119.7(12) . . . . no
C16 C11 C15 C14 -178.2(11) . . . . no
C16 C11 C15 C20 0(2) . . . . no
Al2 C12 C13 C14 -62.8(6) . . . . no
Al2 C12 C13 C18 117.2(7) . . . . no
C11 C12 C13 Al2 60.5(8) . . . . no
C11 C12 C13 C14 -2.4(11) . . . . no
C11 C12 C13 C18 177.6(8) . . . . no
C17 C12 C13 Al2 -119.2(11) . . . . no
C17 C12 C13 C14 178.0(10) . . . . no
C17 C12 C13 C18 -2.0(14) . . . . no
Al2 C13 C14 C15 -64.8(7) . . . . no
Al2 C13 C14 C19 114.7(10) . . . . no
C12 C13 C14 Al2 65.1(6) . . . . no
C12 C13 C14 C15 0.3(11) . . . . no
C12 C13 C14 C19 179.8(9) . . . . no
C18 C13 C14 Al2 -114.9(7) . . . . no
C18 C13 C14 C15 -179.6(8) . . . . no
C18 C13 C14 C19 -0.1(14) . . . . no
Al2 C14 C15 C11 -63.4(8) . . . . no
Al2 C14 C15 C20 118.0(12) . . . . no
C13 C14 C15 Al2 65.2(6) . . . . no
C13 C14 C15 C11 1.8(12) . . . . no
C13 C14 C15 C20 -176.8(10) . . . . no
C19 C14 C15 Al2 -114.3(11) . . . . no
C19 C14 C15 C11 -177.7(11) . . . . no
C19 C14 C15 C20 3.7(19) . . . . no

# SQUEEZE RESULTS (Version = 140518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.000 0.000 342 122 ' '
2 -0.024 0.500 0.500 342 122 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 6 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;


#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2054082'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H86 Al4 Cu4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C59 H86 Al4 Cu4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1157.40
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   14.6563(11)
_cell_length_b                   25.306(2)
_cell_length_c                   19.6043(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.589(3)
_cell_angle_gamma                90
_cell_volume                     7263.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.2301
_cell_measurement_theta_max      25.3495
_cell_special_details            
;
;

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.208
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    1.232
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Schuetz
scanspeed                           1-30 s per frame
dx                                  50 mm
2440 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16


# number of measured reflections (redundant set)
_diffrn_reflns_number            278735
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             13338
# number of observed reflections (> n sig(I))
_reflns_number_gt                11050
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'


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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0393P)²+40.0730P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13338
_refine_ls_number_parameters     833
_refine_ls_number_restraints     840
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.097

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.82098(3) 0.71414(2) 0.49239(3) 1.000 0.0222(2) d . . .
Cu2 Cu Uani 0.7407(4) 0.7106(3) 0.3783(3) 0.603(9) 0.0319(8) d DUP A 3
Cu2A Cu Uani 0.7258(6) 0.7058(4) 0.3752(4) 0.397(9) 0.0259(10) d DUP A 4
Cu3 Cu Uani 0.66195(3) 0.70227(2) 0.49185(3) 1.000 0.0240(2) d . . .
Cu4 Cu Uani 0.75905(4) 0.63963(2) 0.56515(3) 1.000 0.0250(2) d . . .
Al1 Al Uani 0.75491(10) 0.63276(5) 0.44541(7) 1.000 0.0279(4) d . . .
Al2 Al Uani 0.50533(9) 0.69158(6) 0.49049(9) 1.000 0.0333(5) d . . .
Al3 Al Uani 0.72680(10) 0.78429(6) 0.53599(9) 1.000 0.0336(5) d . . .
Al4 Al Uani 0.97804(9) 0.72586(6) 0.49548(8) 1.000 0.0299(4) d . . .
C1 C Uani 1.1145(3) 0.7257(2) 0.5545(3) 1.000 0.0319(16) d . . .
C2 C Uani 1.0992(3) 0.7765(2) 0.5255(3) 1.000 0.0345(16) d . . .
C3 C Uani 1.0953(3) 0.7710(3) 0.4538(3) 1.000 0.0448(18) d . . .
C4 C Uani 1.1071(3) 0.7167(3) 0.4385(3) 1.000 0.048(2) d . . .
C5 C Uani 1.1186(3) 0.6886(2) 0.5001(3) 1.000 0.0384(18) d . . .
C6 C Uani 1.1283(3) 0.7140(2) 0.6288(3) 1.000 0.0417(18) d . . .
C7 C Uani 1.0999(4) 0.8274(2) 0.5656(3) 1.000 0.049(2) d . . .
C8 C Uani 1.0841(4) 0.8162(3) 0.4038(4) 1.000 0.068(3) d . . .
C9 C Uani 1.1147(5) 0.6928(4) 0.3681(4) 1.000 0.078(3) d . . .
C10 C Uani 1.1426(4) 0.6308(2) 0.5072(4) 1.000 0.057(2) d . . .
C11 C Uani 0.6529(6) 0.7172(4) 0.2818(6) 0.603(9) 0.0357(12) d DUP A 3
C11A C Uani 0.6324(8) 0.7142(6) 0.2824(8) 0.397(9) 0.0350(14) d DUP A 4
C12 C Uani 0.7373(8) 0.6920(4) 0.2654(4) 0.603(9) 0.0373(14) d DUP A 3
C12A C Uani 0.7051(10) 0.6795(5) 0.2646(7) 0.397(9) 0.0363(16) d DUP A 4
C13 C Uani 0.8090(6) 0.7276(4) 0.2811(5) 0.603(9) 0.0373(14) d DUP A 3
C13A C Uani 0.7869(10) 0.7076(6) 0.2713(7) 0.397(9) 0.0363(14) d DUP A 4
C14 C Uani 0.7734(6) 0.7754(4) 0.3056(5) 0.603(9) 0.0343(12) d DUP A 3
C14A C Uani 0.7699(9) 0.7600(5) 0.2931(7) 0.397(9) 0.0356(14) d DUP A 4
C15 C Uani 0.6756(7) 0.7685(4) 0.3062(6) 0.603(9) 0.0337(12) d DUP A 3
C15A C Uani 0.6721(10) 0.7641(5) 0.2994(10) 0.397(9) 0.0343(14) d DUP A 4
C16 C Uani 0.5588(7) 0.6950(5) 0.2733(7) 0.603(9) 0.042(2) d DUP A 3
C16A C Uani 0.5324(9) 0.7029(8) 0.2796(11) 0.397(9) 0.037(3) d DUP A 4
C17 C Uani 0.7456(8) 0.6373(4) 0.2352(5) 0.603(9) 0.0437(19) d DUP A 3
C17A C Uani 0.6948(12) 0.6233(5) 0.2381(8) 0.397(9) 0.043(3) d DUP A 4
C18 C Uani 0.9094(6) 0.7173(5) 0.2725(5) 0.603(9) 0.048(2) d DUP A 3
C18A C Uani 0.8798(10) 0.6877(7) 0.2525(8) 0.397(9) 0.048(3) d DUP A 4
C19 C Uani 0.8269(7) 0.8238(4) 0.3263(5) 0.603(9) 0.038(2) d DUP A 3
C19A C Uani 0.8363(10) 0.8040(6) 0.3056(8) 0.397(9) 0.039(3) d DUP A 4
C20 C Uani 0.6077(12) 0.8097(6) 0.3256(10) 0.603(9) 0.035(2) d DUP A 3
C20A C Uani 0.6170(18) 0.8121(9) 0.3162(16) 0.397(9) 0.034(3) d DUP A 4
C21 C Uani 0.3829(3) 0.6736(2) 0.5534(3) 1.000 0.0396(18) d . . .
C22 C Uani 0.3911(3) 0.6333(2) 0.5030(3) 1.000 0.0374(18) d . . .
C23 C Uani 0.3788(3) 0.6572(2) 0.4371(3) 1.000 0.0410(18) d . . .
C24 C Uani 0.3644(3) 0.7121(2) 0.4468(3) 1.000 0.048(2) d . . .
C25 C Uani 0.3666(3) 0.7224(2) 0.5180(4) 1.000 0.050(2) d . . .
C26 C Uani 0.3867(4) 0.6653(3) 0.6290(3) 1.000 0.053(2) d . . .
C27 C Uani 0.4018(4) 0.5755(2) 0.5168(3) 1.000 0.0447(19) d . . .
C28 C Uani 0.3735(4) 0.6272(3) 0.3712(3) 1.000 0.053(2) d . . .
C29 C Uani 0.3459(4) 0.7530(3) 0.3922(4) 1.000 0.067(3) d . . .
C30 C Uani 0.3447(4) 0.7742(2) 0.5513(4) 1.000 0.063(2) d . . .
C31 C Uani 0.7345(6) 0.8328(4) 0.6314(5) 0.627(4) 0.0397(14) d DUP B 1
C31A C Uani 0.7889(7) 0.8434(6) 0.6109(6) 0.373(4) 0.0408(16) d DUP B 2
C32 C Uani 0.6428(5) 0.8288(3) 0.6058(5) 0.627(4) 0.0373(14) d DUP B 1
C32A C Uani 0.6992(8) 0.8338(6) 0.6319(6) 0.373(4) 0.0407(16) d DUP B 2
C33 C Uani 0.6364(5) 0.8533(3) 0.5408(5) 0.627(4) 0.0390(14) d DUP B 1
C33A C Uani 0.6373(6) 0.8522(6) 0.5797(8) 0.373(4) 0.0396(14) d DUP B 2
C34 C Uani 0.7229(7) 0.8724(4) 0.5259(4) 0.627(4) 0.0425(14) d DUP B 1
C34A C Uani 0.6874(8) 0.8733(6) 0.5269(6) 0.373(4) 0.0417(14) d DUP B 2
C35 C Uani 0.7847(5) 0.8593(4) 0.5810(6) 0.627(4) 0.0446(14) d DUP B 1
C35A C Uani 0.7814(7) 0.8671(6) 0.5449(8) 0.373(4) 0.0413(16) d DUP B 2
C36 C Uani 0.7663(6) 0.8145(4) 0.7025(5) 0.627(4) 0.049(2) d DUP B 1
C36A C Uani 0.8743(8) 0.8283(6) 0.6535(7) 0.373(4) 0.053(3) d DUP B 2
C37 C Uani 0.5636(5) 0.8052(4) 0.6416(5) 0.627(4) 0.045(2) d DUP B 1
C37A C Uani 0.6724(9) 0.8100(6) 0.6985(6) 0.373(4) 0.048(2) d DUP B 2
C38 C Uani 0.5502(6) 0.8605(4) 0.4975(5) 0.627(4) 0.048(2) d DUP B 1
C38A C Uani 0.5351(6) 0.8537(6) 0.5828(8) 0.373(4) 0.047(2) d DUP B 2
C39 C Uani 0.7520(7) 0.9039(4) 0.4658(5) 0.627(4) 0.061(2) d DUP B 1
C39A C Uani 0.6546(9) 0.9038(6) 0.4648(7) 0.373(4) 0.050(2) d DUP B 2
C40 C Uani 0.8843(6) 0.8727(4) 0.5945(6) 0.627(4) 0.061(2) d DUP B 1
C40A C Uani 0.8662(8) 0.8848(6) 0.5103(8) 0.373(4) 0.049(3) d DUP B 2
C41 C Uani 0.7092(3) 0.5769(2) 0.6358(3) 1.000 0.0335(17) d . . .
C42 C Uani 0.7936(3) 0.56014(19) 0.6116(3) 1.000 0.0358(17) d . . .
C43 C Uani 0.8611(4) 0.5975(2) 0.6337(3) 1.000 0.0396(17) d . . .
C44 C Uani 0.8175(4) 0.6371(2) 0.6718(3) 1.000 0.0370(17) d . . .
C45 C Uani 0.7238(4) 0.6248(2) 0.6732(3) 1.000 0.0374(17) d . . .
C46 C Uani 0.6206(4) 0.5471(2) 0.6272(3) 1.000 0.052(2) d . . .
C47 C Uani 0.8108(4) 0.5100(2) 0.5725(4) 1.000 0.054(2) d . . .
C48 C Uani 0.9619(4) 0.5955(3) 0.6219(4) 1.000 0.060(3) d . . .
C49 C Uani 0.8668(5) 0.6822(2) 0.7078(3) 1.000 0.057(2) d . . .
C50 C Uani 0.6531(5) 0.6548(3) 0.7110(3) 1.000 0.061(3) d . . .
C51 C Uani 0.7679(3) 0.56579(18) 0.3960(2) 1.000 0.0298(16) d . . .
C52 C Uani 0.6906(4) 0.53625(19) 0.3737(3) 1.000 0.0358(16) d . . .
C53 C Uani 0.6992(4) 0.4918(2) 0.3333(3) 1.000 0.0403(19) d . . .
C54 C Uani 0.7838(5) 0.4753(2) 0.3129(3) 1.000 0.0454(19) d . . .
C55 C Uani 0.8601(4) 0.5044(2) 0.3341(3) 1.000 0.048(2) d . . .
C56 C Uani 0.8531(4) 0.5483(2) 0.3754(3) 1.000 0.0402(17) d . . .
C57 C Uani 0.9388(4) 0.5782(3) 0.3978(4) 1.000 0.061(2) d . . .
C58 C Uani 0.5971(4) 0.5539(2) 0.3936(3) 1.000 0.0524(19) d . . .
C59 C Uani 0.7933(6) 0.4275(2) 0.2678(4) 1.000 0.069(3) d . . .
H6A H Uiso 1.13713 0.67596 0.63535 1.000 0.0630 c RU . .
H6B H Uiso 1.07456 0.72555 0.65280 1.000 0.0630 c RU . .
H6C H Uiso 1.18238 0.73298 0.64709 1.000 0.0630 c RU . .
H7A H Uiso 1.16276 0.84031 0.57186 1.000 0.0740 c RU . .
H7B H Uiso 1.07462 0.82111 0.61031 1.000 0.0740 c RU . .
H7C H Uiso 1.06272 0.85389 0.54067 1.000 0.0740 c RU . .
H8A H Uiso 1.14330 0.83332 0.39839 1.000 0.1010 c RU . .
H8B H Uiso 1.04083 0.84199 0.42105 1.000 0.1010 c RU . .
H8C H Uiso 1.06076 0.80272 0.35950 1.000 0.1010 c RU . .
H9A H Uiso 1.09201 0.71808 0.33348 1.000 0.1170 c RU . .
H9B H Uiso 1.07822 0.66036 0.36474 1.000 0.1170 c RU . .
H9C H Uiso 1.17876 0.68446 0.36055 1.000 0.1170 c RU . .
H10A H Uiso 1.10941 0.61057 0.47135 1.000 0.0860 c RU . .
H10B H Uiso 1.12555 0.61804 0.55206 1.000 0.0860 c RU . .
H10C H Uiso 1.20847 0.62614 0.50272 1.000 0.0860 c RU . .
H16A H Uiso 0.52558 0.71330 0.23573 0.603(9) 0.0630 c RUP A 3
H16B H Uiso 0.52672 0.70004 0.31558 0.603(9) 0.0630 c RUP A 3
H16C H Uiso 0.56234 0.65723 0.26291 0.603(9) 0.0630 c RUP A 3
H16D H Uiso 0.50426 0.71764 0.23747 0.397(9) 0.0560 c RUP A 4
H16E H Uiso 0.50469 0.71915 0.31910 0.397(9) 0.0560 c RUP A 4
H16F H Uiso 0.52254 0.66465 0.28049 0.397(9) 0.0560 c RUP A 4
H17A H Uiso 0.75649 0.64024 0.18637 0.603(9) 0.0660 c RUP A 3
H17B H Uiso 0.68886 0.61770 0.24124 0.603(9) 0.0660 c RUP A 3
H17C H Uiso 0.79666 0.61863 0.25834 0.603(9) 0.0660 c RUP A 3
H17D H Uiso 0.69658 0.62336 0.18817 0.397(9) 0.0650 c RUP A 4
H17E H Uiso 0.63635 0.60875 0.25159 0.397(9) 0.0650 c RUP A 4
H17F H Uiso 0.74489 0.60151 0.25738 0.397(9) 0.0650 c RUP A 4
H18A H Uiso 0.92805 0.73337 0.22980 0.603(9) 0.0720 c RUP A 3
H18B H Uiso 0.92024 0.67908 0.27099 0.603(9) 0.0720 c RUP A 3
H18C H Uiso 0.94511 0.73267 0.31100 0.603(9) 0.0720 c RUP A 3
H18D H Uiso 0.92437 0.69467 0.29023 0.397(9) 0.0710 c RUP A 4
H18E H Uiso 0.89861 0.70591 0.21136 0.397(9) 0.0710 c RUP A 4
H18F H Uiso 0.87661 0.64957 0.24387 0.397(9) 0.0710 c RUP A 4
H19A H Uiso 0.85654 0.83821 0.28654 0.603(9) 0.0570 c RUP A 3
H19B H Uiso 0.87340 0.81453 0.36174 0.603(9) 0.0570 c RUP A 3
H19C H Uiso 0.78555 0.85041 0.34418 0.603(9) 0.0570 c RUP A 3
H19D H Uiso 0.83051 0.81772 0.35199 0.397(9) 0.0580 c RUP A 4
H19E H Uiso 0.82340 0.83237 0.27251 0.397(9) 0.0580 c RUP A 4
H19F H Uiso 0.89849 0.79088 0.30056 0.397(9) 0.0580 c RUP A 4
H20A H Uiso 0.58324 0.82759 0.28431 0.603(9) 0.0520 c RUP A 3
H20B H Uiso 0.63790 0.83565 0.35608 0.603(9) 0.0520 c RUP A 3
H20C H Uiso 0.55767 0.79284 0.34892 0.603(9) 0.0520 c RUP A 3
H20D H Uiso 0.57873 0.82237 0.27609 0.397(9) 0.0510 c RUP A 4
H20E H Uiso 0.65819 0.84119 0.32930 0.397(9) 0.0510 c RUP A 4
H20F H Uiso 0.57799 0.80389 0.35413 0.397(9) 0.0510 c RUP A 4
H26D H Uiso 0.42448 0.63432 0.64043 1.000 0.0800 c RU . .
H26E H Uiso 0.32477 0.65959 0.64445 1.000 0.0800 c RU . .
H26F H Uiso 0.41324 0.69657 0.65173 1.000 0.0800 c RU . .
H27D H Uiso 0.34234 0.56033 0.52699 1.000 0.0670 c RU . .
H27E H Uiso 0.44474 0.57021 0.55599 1.000 0.0670 c RU . .
H27F H Uiso 0.42515 0.55796 0.47659 1.000 0.0670 c RU . .
H28D H Uiso 0.38050 0.65171 0.33312 1.000 0.0790 c RU . .
H28E H Uiso 0.31407 0.60952 0.36603 1.000 0.0790 c RU . .
H28F H Uiso 0.42229 0.60075 0.37144 1.000 0.0790 c RU . .
H29D H Uiso 0.36040 0.73831 0.34770 1.000 0.1010 c RU . .
H29E H Uiso 0.38385 0.78419 0.40187 1.000 0.1010 c RU . .
H29F H Uiso 0.28126 0.76307 0.39137 1.000 0.1010 c RU . .
H30D H Uiso 0.37700 0.80288 0.52897 1.000 0.0950 c RU . .
H30E H Uiso 0.36412 0.77295 0.59980 1.000 0.0950 c RU . .
H30F H Uiso 0.27874 0.78060 0.54691 1.000 0.0950 c RU . .
H36A H Uiso 0.73624 0.78105 0.71294 0.627(4) 0.0740 c RUP B 1
H36B H Uiso 0.75059 0.84123 0.73609 0.627(4) 0.0740 c RUP B 1
H36C H Uiso 0.83267 0.80931 0.70409 0.627(4) 0.0740 c RUP B 1
H36D H Uiso 0.85681 0.81408 0.69747 0.373(4) 0.0800 c RUP B 2
H36E H Uiso 0.91260 0.85970 0.66115 0.373(4) 0.0800 c RUP B 2
H36F H Uiso 0.90854 0.80152 0.62916 0.373(4) 0.0800 c RUP B 2
H37A H Uiso 0.51173 0.82964 0.63862 0.627(4) 0.0670 c RUP B 1
H37B H Uiso 0.58151 0.79891 0.68970 0.627(4) 0.0670 c RUP B 1
H37C H Uiso 0.54596 0.77161 0.61981 0.627(4) 0.0670 c RUP B 1
H37D H Uiso 0.62502 0.78321 0.68969 0.373(4) 0.0710 c RUP B 2
H37E H Uiso 0.64881 0.83775 0.72780 0.373(4) 0.0710 c RUP B 2
H37F H Uiso 0.72595 0.79348 0.72149 0.373(4) 0.0710 c RUP B 2
H38A H Uiso 0.56521 0.87467 0.45281 0.627(4) 0.0720 c RUP B 1
H38B H Uiso 0.50982 0.88529 0.51996 0.627(4) 0.0720 c RUP B 1
H38C H Uiso 0.51933 0.82641 0.49137 0.627(4) 0.0720 c RUP B 1
H38D H Uiso 0.50768 0.85710 0.53650 0.373(4) 0.0700 c RUP B 2
H38E H Uiso 0.51731 0.88397 0.61037 0.373(4) 0.0700 c RUP B 2
H38F H Uiso 0.51378 0.82098 0.60356 0.373(4) 0.0700 c RUP B 2
H39A H Uiso 0.80910 0.88934 0.44954 0.627(4) 0.0920 c RUP B 1
H39B H Uiso 0.76160 0.94078 0.47950 0.627(4) 0.0920 c RUP B 1
H39C H Uiso 0.70446 0.90210 0.42911 0.627(4) 0.0920 c RUP B 1
H39D H Uiso 0.70426 0.90703 0.43328 0.373(4) 0.0750 c RUP B 2
H39E H Uiso 0.63500 0.93914 0.47859 0.373(4) 0.0750 c RUP B 2
H39F H Uiso 0.60297 0.88525 0.44212 0.373(4) 0.0750 c RUP B 2
H40A H Uiso 0.91247 0.88027 0.55113 0.627(4) 0.0910 c RUP B 1
H40B H Uiso 0.91561 0.84277 0.61693 0.627(4) 0.0910 c RUP B 1
H40C H Uiso 0.88960 0.90388 0.62414 0.627(4) 0.0910 c RUP B 1
H40D H Uiso 0.90360 0.85396 0.50014 0.373(4) 0.0720 c RUP B 2
H40E H Uiso 0.90144 0.90882 0.54064 0.373(4) 0.0720 c RUP B 2
H40F H Uiso 0.84866 0.90324 0.46774 0.373(4) 0.0720 c RUP B 2
H46A H Uiso 0.57005 0.57019 0.63906 1.000 0.0770 c RU . .
H46B H Uiso 0.62242 0.51618 0.65735 1.000 0.0770 c RU . .
H46C H Uiso 0.61170 0.53554 0.57968 1.000 0.0770 c RU . .
H47A H Uiso 0.76099 0.50446 0.53815 1.000 0.0810 c RU . .
H47B H Uiso 0.81364 0.48001 0.60412 1.000 0.0810 c RU . .
H47C H Uiso 0.86876 0.51298 0.54979 1.000 0.0810 c RU . .
H48A H Uiso 0.97486 0.56533 0.59247 1.000 0.0900 c RU . .
H48B H Uiso 0.99599 0.59152 0.66579 1.000 0.0900 c RU . .
H48C H Uiso 0.98056 0.62824 0.59982 1.000 0.0900 c RU . .
H49A H Uiso 0.89522 0.70472 0.67415 1.000 0.0860 c RU . .
H49B H Uiso 0.91401 0.66805 0.73979 1.000 0.0860 c RU . .
H49C H Uiso 0.82311 0.70305 0.73302 1.000 0.0860 c RU . .
H50A H Uiso 0.65461 0.69212 0.69796 1.000 0.0910 c RU . .
H50B H Uiso 0.66622 0.65144 0.76025 1.000 0.0910 c RU . .
H50C H Uiso 0.59246 0.64017 0.69930 1.000 0.0910 c RU . .
H53 H Uiso 0.64615 0.47235 0.31926 1.000 0.0480 c RU . .
H55 H Uiso 0.91847 0.49399 0.31976 1.000 0.0580 c RU . .
H57A H Uiso 0.99104 0.56379 0.37451 1.000 0.0920 c RU . .
H57B H Uiso 0.94954 0.57458 0.44732 1.000 0.0920 c RU . .
H57C H Uiso 0.93138 0.61570 0.38620 1.000 0.0920 c RU . .
H58A H Uiso 0.58789 0.59101 0.38072 1.000 0.0790 c RU . .
H58B H Uiso 0.59233 0.55015 0.44309 1.000 0.0790 c RU . .
H58C H Uiso 0.55042 0.53205 0.36999 1.000 0.0790 c RU . .
H59A H Uiso 0.79014 0.43859 0.21979 1.000 0.1030 c RU . .
H59B H Uiso 0.74368 0.40263 0.27572 1.000 0.1030 c RU . .
H59C H Uiso 0.85215 0.41040 0.27841 1.000 0.1030 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.4386(14) . . yes
Cu1 Al3 2.4277(16) . . yes
Cu1 Al4 2.3190(14) . . yes
Cu2 Al1 2.373(7) . . yes
Cu2 C11 2.246(12) . . yes
Cu2 C12 2.261(10) . . yes
Cu2 C13 2.234(11) . . yes
Cu2 C14 2.239(12) . . yes
Cu2 C15 2.221(13) . . yes
Cu2A C15A 2.213(19) . . yes
Cu2A C12A 2.275(16) . . yes
Cu2A Al1 2.332(9) . . yes
Cu2A C11A 2.237(17) . . yes
Cu2A C13A 2.262(16) . . yes
Cu2A C14A 2.232(16) . . yes
Cu3 Al2 2.3103(14) . . yes
Cu3 Al1 2.4272(15) . . yes
Cu3 Al3 2.4261(16) . . yes
Cu4 C45 2.235(6) . . yes
Cu4 Al1 2.3519(15) . . yes
Cu4 C41 2.250(5) . . yes
Cu4 C42 2.256(5) . . yes
Cu4 C43 2.236(6) . . yes
Cu4 C44 2.224(6) . . yes
Al1 C51 1.966(5) . . yes
Al2 C21 2.269(5) . . yes
Al2 C22 2.253(5) . . yes
Al2 C23 2.262(5) . . yes
Al2 C24 2.261(5) . . yes
Al2 C25 2.266(5) . . yes
Al3 C31 2.236(10) . . yes
Al3 C32 2.193(9) . . yes
Al3 C33 2.197(8) . . yes
Al3 C34 2.239(10) . . yes
Al3 C35 2.244(10) . . yes
Al3 C31A 2.259(13) . . yes
Al3 C32A 2.310(13) . . yes
Al3 C33A 2.347(14) . . yes
Al3 C34A 2.330(15) . . yes
Al3 C35A 2.247(15) . . yes
Al4 C1 2.265(5) . . yes
Al4 C2 2.247(5) . . yes
Al4 C3 2.248(6) . . yes
Al4 C4 2.252(5) . . yes
Al4 C5 2.264(5) . . yes
C1 C2 1.419(7) . . no
C1 C5 1.424(8) . . no
C1 C6 1.491(8) . . no
C2 C3 1.411(8) . . no
C2 C7 1.509(7) . . no
C3 C4 1.419(11) . . no
C3 C8 1.511(10) . . no
C4 C5 1.405(9) . . no
C4 C9 1.516(10) . . no
C5 C10 1.509(7) . . no
C11 C12 1.441(15) . . no
C11 C15 1.418(15) . . no
C11 C16 1.492(14) . . no
C11A C12A 1.436(19) . . no
C11A C15A 1.42(2) . . no
C11A C16A 1.492(18) . . no
C12 C17 1.513(14) . . no
C12 C13 1.408(14) . . no
C12A C17A 1.519(18) . . no
C12A C13A 1.40(2) . . no
C13 C14 1.410(14) . . no
C13 C18 1.511(13) . . no
C13A C18A 1.51(2) . . no
C13A C14A 1.42(2) . . no
C14 C19 1.500(14) . . no
C14 C15 1.445(14) . . no
C14A C15A 1.45(2) . . no
C14A C19A 1.49(2) . . no
C15 C20 1.50(2) . . no
C15A C20A 1.50(3) . . no
C21 C26 1.495(8) . . no
C21 C22 1.429(8) . . no
C21 C25 1.431(8) . . no
C22 C27 1.495(7) . . no
C22 C23 1.431(8) . . no
C23 C24 1.419(7) . . no
C23 C28 1.498(9) . . no
C24 C25 1.419(10) . . no
C24 C29 1.505(9) . . no
C25 C30 1.506(8) . . no
C31 C32 1.417(12) . . no
C31 C35 1.426(14) . . no
C31 C36 1.522(14) . . no
C31A C32A 1.416(16) . . no
C31A C35A 1.43(2) . . no
C31A C36A 1.522(17) . . no
C32 C33 1.416(13) . . no
C32 C37 1.507(12) . . no
C32A C33A 1.415(18) . . no
C32A C37A 1.506(18) . . no
C33 C34 1.400(13) . . no
C33 C38 1.501(12) . . no
C33A C34A 1.402(19) . . no
C33A C38A 1.502(13) . . no
C34 C39 1.500(13) . . no
C34 C35 1.417(14) . . no
C34A C39A 1.502(19) . . no
C34A C35A 1.415(16) . . no
C35 C40 1.510(12) . . no
C35A C40A 1.511(18) . . no
C41 C45 1.428(7) . . no
C41 C46 1.505(7) . . no
C41 C42 1.410(7) . . no
C42 C43 1.422(7) . . no
C42 C47 1.510(8) . . no
C43 C48 1.507(8) . . no
C43 C44 1.419(8) . . no
C44 C45 1.410(8) . . no
C44 C49 1.509(8) . . no
C45 C50 1.506(9) . . no
C51 C56 1.401(7) . . no
C51 C52 1.410(7) . . no
C52 C58 1.509(8) . . no
C52 C53 1.385(7) . . no
C53 C54 1.384(9) . . no
C54 C59 1.509(8) . . no
C54 C55 1.387(9) . . no
C55 C56 1.381(8) . . no
C56 C57 1.514(9) . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C16A H16F 0.9800 . . no
C16A H16D 0.9800 . . no
C16A H16E 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17C 0.9800 . . no
C17A H17F 0.9800 . . no
C17A H17D 0.9800 . . no
C17A H17E 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C18A H18D 0.9800 . . no
C18A H18F 0.9800 . . no
C18A H18E 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19C 0.9800 . . no
C19A H19D 0.9800 . . no
C19A H19E 0.9800 . . no
C19A H19F 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20A H20D 0.9800 . . no
C20A H20E 0.9800 . . no
C20A H20F 0.9800 . . no
C26 H26E 0.9800 . . no
C26 H26F 0.9800 . . no
C26 H26D 0.9800 . . no
C27 H27F 0.9800 . . no
C27 H27D 0.9800 . . no
C27 H27E 0.9800 . . no
C28 H28E 0.9800 . . no
C28 H28F 0.9800 . . no
C28 H28D 0.9800 . . no
C29 H29D 0.9800 . . no
C29 H29E 0.9800 . . no
C29 H29F 0.9800 . . no
C30 H30D 0.9800 . . no
C30 H30E 0.9800 . . no
C30 H30F 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36A H36D 0.9800 . . no
C36A H36E 0.9800 . . no
C36A H36F 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37A H37D 0.9800 . . no
C37A H37E 0.9800 . . no
C37A H37F 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38A H38D 0.9800 . . no
C38A H38E 0.9800 . . no
C38A H38F 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39A H39F 0.9800 . . no
C39A H39D 0.9800 . . no
C39A H39E 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40C 0.9800 . . no
C40A H40F 0.9800 . . no
C40A H40D 0.9800 . . no
C40A H40E 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C49 H49A 0.9800 . . no
C49 H49B 0.9800 . . no
C49 H49C 0.9800 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C53 H53 0.9500 . . no
C55 H55 0.9500 . . no
C57 H57C 0.9800 . . no
C57 H57A 0.9800 . . no
C57 H57B 0.9800 . . no
C58 H58C 0.9800 . . no
C58 H58A 0.9800 . . no
C58 H58B 0.9800 . . no
C59 H59C 0.9800 . . no
C59 H59A 0.9800 . . no
C59 H59B 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 Cu1 Al3 121.88(5) . . . yes
Al1 Cu1 Al4 119.65(5) . . . yes
Al3 Cu1 Al4 118.48(6) . . . yes
Al1 Cu2 C11 124.2(4) . . . yes
Al1 Cu2 C12 111.6(4) . . . yes
Al1 Cu2 C13 127.0(4) . . . yes
Al1 Cu2 C14 160.9(4) . . . yes
Al1 Cu2 C15 157.7(4) . . . yes
C11 Cu2 C12 37.3(4) . . . yes
C11 Cu2 C13 61.9(4) . . . yes
C11 Cu2 C14 62.6(4) . . . yes
C11 Cu2 C15 37.0(4) . . . yes
C12 Cu2 C13 36.5(4) . . . yes
C12 Cu2 C14 61.7(4) . . . yes
C12 Cu2 C15 61.6(4) . . . yes
C13 Cu2 C14 36.8(4) . . . yes
C13 Cu2 C15 61.7(4) . . . yes
C14 Cu2 C15 37.8(4) . . . yes
C13A Cu2A C15A 61.7(6) . . . yes
C14A Cu2A C15A 38.0(5) . . . yes
C11A Cu2A C13A 61.2(5) . . . yes
Al1 Cu2A C11A 130.1(6) . . . yes
Al1 Cu2A C12A 110.1(5) . . . yes
Al1 Cu2A C13A 118.6(6) . . . yes
Al1 Cu2A C14A 149.5(5) . . . yes
Al1 Cu2A C15A 167.0(6) . . . yes
C11A Cu2A C12A 37.1(5) . . . yes
C12A Cu2A C13A 35.8(5) . . . yes
C11A Cu2A C14A 62.7(5) . . . yes
C11A Cu2A C15A 37.3(6) . . . yes
C13A Cu2A C14A 36.8(5) . . . yes
C12A Cu2A C14A 61.5(5) . . . yes
C12A Cu2A C15A 61.8(6) . . . yes
Al2 Cu3 Al3 118.51(6) . . . yes
Al1 Cu3 Al2 119.02(6) . . . yes
Al1 Cu3 Al3 122.43(5) . . . yes
Al1 Cu4 C41 124.59(15) . . . yes
Al1 Cu4 C42 109.40(15) . . . yes
Al1 Cu4 C43 123.44(15) . . . yes
Al1 Cu4 C44 158.05(16) . . . yes
Al1 Cu4 C45 159.56(15) . . . yes
C41 Cu4 C42 36.47(17) . . . yes
C41 Cu4 C43 61.35(19) . . . yes
C41 Cu4 C44 61.52(19) . . . yes
C41 Cu4 C45 37.13(19) . . . yes
C42 Cu4 C43 36.90(18) . . . yes
C42 Cu4 C44 61.65(19) . . . yes
C42 Cu4 C45 61.64(19) . . . yes
C43 Cu4 C44 37.1(2) . . . yes
C43 Cu4 C45 61.8(2) . . . yes
C44 Cu4 C45 36.9(2) . . . yes
Cu1 Al1 Cu2 62.08(16) . . . yes
Cu1 Al1 Cu3 57.75(3) . . . yes
Cu1 Al1 Cu4 64.45(4) . . . yes
Cu1 Al1 Cu2A 67.2(2) . . . yes
Cu1 Al1 C51 150.30(15) . . . yes
Cu2 Al1 Cu3 64.51(15) . . . yes
Cu2 Al1 Cu4 119.32(17) . . . yes
Cu2 Al1 C51 116.8(2) . . . yes
Cu3 Al1 Cu4 64.00(4) . . . yes
Cu2A Al1 Cu3 63.7(2) . . . yes
Cu3 Al1 C51 151.43(15) . . . yes
Cu2A Al1 Cu4 121.8(2) . . . yes
Cu4 Al1 C51 123.84(13) . . . yes
Cu2A Al1 C51 114.3(3) . . . yes
Cu3 Al2 C21 145.79(16) . . . yes
Cu3 Al2 C22 144.91(14) . . . yes
Cu3 Al2 C23 147.54(16) . . . yes
Cu3 Al2 C24 150.21(16) . . . yes
Cu3 Al2 C25 149.19(16) . . . yes
C21 Al2 C22 36.84(19) . . . yes
C21 Al2 C23 61.5(2) . . . yes
C21 Al2 C24 61.4(2) . . . yes
C21 Al2 C25 36.8(2) . . . yes
C22 Al2 C23 36.9(2) . . . yes
C22 Al2 C24 61.37(19) . . . yes
C22 Al2 C25 61.32(18) . . . yes
C23 Al2 C24 36.58(18) . . . yes
C23 Al2 C25 61.1(2) . . . yes
C24 Al2 C25 36.5(2) . . . yes
Cu1 Al3 Cu3 57.90(4) . . . yes
Cu1 Al3 C31 133.5(2) . . . yes
Cu1 Al3 C32 160.0(2) . . . yes
Cu1 Al3 C33 161.8(3) . . . yes
Cu1 Al3 C34 135.2(3) . . . yes
Cu1 Al3 C35 123.1(2) . . . yes
Cu1 Al3 C31A 119.6(3) . . . yes
Cu1 Al3 C32A 143.7(3) . . . yes
Cu1 Al3 C33A 179.1(4) . . . yes
Cu1 Al3 C34A 145.4(3) . . . yes
Cu1 Al3 C35A 120.2(3) . . . yes
Cu3 Al3 C31 140.6(3) . . . yes
Cu3 Al3 C32 116.1(2) . . . yes
Cu3 Al3 C33 117.9(2) . . . yes
Cu3 Al3 C34 144.3(2) . . . yes
Cu3 Al3 C35 177.7(3) . . . yes
Cu3 Al3 C31A 159.8(3) . . . yes
Cu3 Al3 C32A 132.4(3) . . . yes
Cu3 Al3 C33A 122.7(3) . . . yes
Cu3 Al3 C34A 135.1(3) . . . yes
Cu3 Al3 C35A 163.3(4) . . . yes
C31 Al3 C32 37.3(3) . . . yes
C31 Al3 C33 62.3(3) . . . yes
C31 Al3 C34 61.8(3) . . . yes
C31 Al3 C35 37.1(4) . . . yes
C32 Al3 C33 37.7(3) . . . yes
C32 Al3 C34 62.0(3) . . . yes
C32 Al3 C35 62.2(3) . . . yes
C33 Al3 C34 36.8(3) . . . yes
C33 Al3 C35 61.9(3) . . . yes
C34 Al3 C35 36.9(3) . . . yes
C31A Al3 C32A 36.1(4) . . . yes
C31A Al3 C33A 59.6(4) . . . yes
C31A Al3 C34A 60.1(4) . . . yes
C31A Al3 C35A 36.9(5) . . . yes
C32A Al3 C33A 35.4(5) . . . yes
C32A Al3 C34A 59.1(5) . . . yes
C32A Al3 C35A 60.4(5) . . . yes
C33A Al3 C34A 34.9(5) . . . yes
C33A Al3 C35A 59.5(4) . . . yes
C34A Al3 C35A 36.0(4) . . . yes
Cu1 Al4 C1 149.96(16) . . . yes
Cu1 Al4 C2 148.40(15) . . . yes
Cu1 Al4 C3 146.08(17) . . . yes
Cu1 Al4 C4 145.99(17) . . . yes
Cu1 Al4 C5 148.02(15) . . . yes
C1 Al4 C2 36.67(19) . . . yes
C1 Al4 C3 61.0(2) . . . yes
C1 Al4 C4 60.7(2) . . . yes
C1 Al4 C5 36.7(2) . . . yes
C2 Al4 C3 36.6(2) . . . yes
C2 Al4 C4 61.1(2) . . . yes
C2 Al4 C5 61.32(18) . . . yes
C3 Al4 C4 36.8(3) . . . yes
C3 Al4 C5 61.1(2) . . . yes
C4 Al4 C5 36.3(2) . . . yes
Al4 C1 C2 71.0(3) . . . yes
Al4 C1 C5 71.6(3) . . . yes
Al4 C1 C6 125.2(3) . . . yes
C2 C1 C5 108.0(5) . . . no
C2 C1 C6 125.7(5) . . . no
C5 C1 C6 126.3(5) . . . no
Al4 C2 C1 72.4(3) . . . yes
Al4 C2 C3 71.8(3) . . . yes
Al4 C2 C7 127.6(3) . . . yes
C1 C2 C3 108.0(5) . . . no
C1 C2 C7 124.6(5) . . . no
C3 C2 C7 127.0(5) . . . no
Al4 C3 C2 71.7(3) . . . yes
Al4 C3 C4 71.8(3) . . . yes
Al4 C3 C8 123.9(3) . . . yes
C2 C3 C4 107.8(5) . . . no
C2 C3 C8 124.8(6) . . . no
C4 C3 C8 127.4(6) . . . no
Al4 C4 C3 71.5(3) . . . yes
Al4 C4 C5 72.3(3) . . . yes
Al4 C4 C9 126.2(4) . . . yes
C3 C4 C5 108.6(5) . . . no
C3 C4 C9 126.4(6) . . . no
C5 C4 C9 124.7(7) . . . no
Al4 C5 C1 71.7(3) . . . yes
Al4 C5 C4 71.4(3) . . . yes
Al4 C5 C10 128.0(3) . . . yes
C1 C5 C4 107.6(5) . . . no
C1 C5 C10 126.0(5) . . . no
C4 C5 C10 126.0(6) . . . no
Cu2 C11 C12 71.9(5) . . . yes
Cu2 C11 C15 70.6(7) . . . yes
Cu2 C11 C16 123.9(8) . . . yes
C12 C11 C15 106.8(8) . . . no
C12 C11 C16 127.4(10) . . . no
C15 C11 C16 125.8(9) . . . no
Cu2A C11A C16A 125.2(12) . . . yes
Cu2A C11A C12A 72.9(8) . . . yes
Cu2A C11A C15A 70.4(9) . . . yes
C15A C11A C16A 124.7(14) . . . no
C12A C11A C15A 107.4(11) . . . no
C12A C11A C16A 127.8(14) . . . no
Cu2 C12 C11 70.8(6) . . . yes
C13 C12 C17 126.8(10) . . . no
C11 C12 C17 125.3(10) . . . no
Cu2 C12 C13 70.7(5) . . . yes
Cu2 C12 C17 125.1(7) . . . yes
C11 C12 C13 107.9(8) . . . no
Cu2A C12A C17A 127.3(10) . . . yes
C11A C12A C13A 108.0(12) . . . no
C11A C12A C17A 126.3(13) . . . no
Cu2A C12A C13A 71.6(8) . . . yes
Cu2A C12A C11A 70.0(8) . . . yes
C13A C12A C17A 125.5(13) . . . no
Cu2 C13 C12 72.8(5) . . . yes
Cu2 C13 C14 71.8(6) . . . yes
C14 C13 C18 124.3(9) . . . no
C12 C13 C18 125.9(9) . . . no
Cu2 C13 C18 122.6(7) . . . yes
C12 C13 C14 109.8(8) . . . no
Cu2A C13A C18A 127.6(10) . . . yes
C14A C13A C18A 123.8(13) . . . no
C12A C13A C14A 110.1(12) . . . no
C12A C13A C18A 125.9(14) . . . no
Cu2A C13A C14A 70.5(8) . . . yes
Cu2A C13A C12A 72.6(8) . . . yes
Cu2 C14 C13 71.4(6) . . . yes
Cu2 C14 C15 70.4(6) . . . yes
Cu2 C14 C19 123.4(7) . . . yes
C13 C14 C15 106.4(8) . . . no
C15 C14 C19 127.1(9) . . . no
C13 C14 C19 126.6(8) . . . no
Cu2A C14A C19A 123.2(10) . . . yes
C13A C14A C15A 106.3(11) . . . no
C13A C14A C19A 128.7(13) . . . no
C15A C14A C19A 125.0(12) . . . no
Cu2A C14A C13A 72.8(8) . . . yes
Cu2A C14A C15A 70.3(9) . . . yes
C11 C15 C20 125.0(10) . . . no
C14 C15 C20 126.0(10) . . . no
Cu2 C15 C11 72.4(6) . . . yes
Cu2 C15 C14 71.8(6) . . . yes
Cu2 C15 C20 124.6(10) . . . yes
C11 C15 C14 109.0(9) . . . no
Cu2A C15A C14A 71.7(8) . . . yes
Cu2A C15A C20A 124.7(16) . . . yes
C11A C15A C14A 108.2(11) . . . no
C11A C15A C20A 123.4(15) . . . no
C14A C15A C20A 128.3(14) . . . no
Cu2A C15A C11A 72.3(9) . . . yes
C22 C21 C26 125.8(5) . . . no
Al2 C21 C25 71.5(3) . . . yes
C25 C21 C26 126.8(6) . . . no
Al2 C21 C22 71.0(3) . . . yes
Al2 C21 C26 124.9(4) . . . yes
C22 C21 C25 107.3(5) . . . no
C21 C22 C23 108.2(4) . . . no
Al2 C22 C27 126.0(3) . . . yes
Al2 C22 C23 71.9(3) . . . yes
Al2 C22 C21 72.2(3) . . . yes
C21 C22 C27 125.8(5) . . . no
C23 C22 C27 125.8(5) . . . no
C22 C23 C28 124.4(5) . . . no
Al2 C23 C22 71.2(3) . . . yes
Al2 C23 C24 71.7(3) . . . yes
Al2 C23 C28 127.1(4) . . . yes
C22 C23 C24 107.8(5) . . . no
C24 C23 C28 127.6(5) . . . no
C25 C24 C29 124.7(5) . . . no
Al2 C24 C23 71.8(3) . . . yes
Al2 C24 C25 71.9(3) . . . yes
Al2 C24 C29 124.0(3) . . . yes
C23 C24 C25 108.3(5) . . . no
C23 C24 C29 127.0(6) . . . no
Al2 C25 C21 71.7(3) . . . yes
C21 C25 C24 108.3(5) . . . no
Al2 C25 C24 71.5(3) . . . yes
Al2 C25 C30 127.9(4) . . . yes
C21 C25 C30 125.1(7) . . . no
C24 C25 C30 126.2(6) . . . no
Al3 C31 C35 71.7(6) . . . yes
Al3 C31 C32 69.7(5) . . . yes
C32 C31 C36 123.3(8) . . . no
Al3 C31 C36 126.9(7) . . . yes
C32 C31 C35 107.4(8) . . . no
C35 C31 C36 129.2(8) . . . no
Al3 C31A C32A 73.9(8) . . . yes
C32A C31A C35A 107.5(10) . . . no
C32A C31A C36A 123.3(11) . . . no
C35A C31A C36A 129.2(10) . . . no
Al3 C31A C36A 119.2(10) . . . yes
Al3 C31A C35A 71.1(8) . . . yes
C31 C32 C37 127.0(8) . . . no
C31 C32 C33 108.1(7) . . . no
Al3 C32 C31 73.0(5) . . . yes
Al3 C32 C33 71.3(5) . . . yes
Al3 C32 C37 123.6(6) . . . yes
C33 C32 C37 124.9(7) . . . no
Al3 C32A C31A 70.0(7) . . . yes
Al3 C32A C33A 73.7(8) . . . yes
C31A C32A C33A 107.9(11) . . . no
C31A C32A C37A 127.1(11) . . . no
Al3 C32A C37A 123.4(10) . . . yes
C33A C32A C37A 125.1(11) . . . no
Al3 C33 C34 73.3(5) . . . yes
Al3 C33 C38 124.5(6) . . . yes
Al3 C33 C32 71.0(4) . . . yes
C32 C33 C38 125.6(7) . . . no
C34 C33 C38 126.0(8) . . . no
C32 C33 C34 108.4(7) . . . no
Al3 C33A C32A 70.9(7) . . . yes
Al3 C33A C34A 71.9(8) . . . yes
Al3 C33A C38A 127.4(10) . . . yes
C32A C33A C34A 108.6(9) . . . no
C32A C33A C38A 125.9(13) . . . no
C34A C33A C38A 125.2(13) . . . no
Al3 C34 C33 70.0(5) . . . yes
Al3 C34 C35 71.8(6) . . . yes
Al3 C34 C39 126.3(6) . . . yes
C33 C34 C35 108.3(8) . . . no
C33 C34 C39 129.8(9) . . . no
C35 C34 C39 121.9(9) . . . no
C35A C34A C39A 122.1(12) . . . no
Al3 C34A C39A 128.9(9) . . . yes
Al3 C34A C33A 73.2(8) . . . yes
Al3 C34A C35A 68.8(8) . . . yes
C33A C34A C35A 108.1(11) . . . no
C33A C34A C39A 129.4(11) . . . no
Al3 C35 C34 71.4(6) . . . yes
Al3 C35 C31 71.1(6) . . . yes
C31 C35 C34 107.8(7) . . . no
C31 C35 C40 120.6(9) . . . no
Al3 C35 C40 127.2(7) . . . yes
C34 C35 C40 131.3(10) . . . no
Al3 C35A C31A 72.0(8) . . . yes
Al3 C35A C34A 75.2(8) . . . yes
Al3 C35A C40A 122.6(10) . . . yes
C31A C35A C34A 107.9(10) . . . no
C31A C35A C40A 120.1(10) . . . no
C34A C35A C40A 131.8(13) . . . no
Cu4 C41 C45 70.8(3) . . . yes
Cu4 C41 C46 126.0(4) . . . yes
Cu4 C41 C42 72.0(3) . . . yes
C42 C41 C45 108.4(4) . . . no
C42 C41 C46 125.3(5) . . . no
C45 C41 C46 126.3(5) . . . no
C41 C42 C43 107.8(5) . . . no
C41 C42 C47 126.4(4) . . . no
C43 C42 C47 125.7(4) . . . no
Cu4 C42 C41 71.5(3) . . . yes
Cu4 C42 C43 70.8(3) . . . yes
Cu4 C42 C47 125.7(4) . . . yes
C42 C43 C48 127.2(5) . . . no
C44 C43 C48 124.9(5) . . . no
Cu4 C43 C48 123.9(4) . . . yes
Cu4 C43 C42 72.3(3) . . . yes
Cu4 C43 C44 71.0(3) . . . yes
C42 C43 C44 107.8(5) . . . no
Cu4 C44 C43 71.9(3) . . . yes
C45 C44 C49 127.2(5) . . . no
Cu4 C44 C49 125.0(4) . . . yes
C43 C44 C45 108.5(5) . . . no
Cu4 C44 C45 72.0(3) . . . yes
C43 C44 C49 124.3(5) . . . no
Cu4 C45 C44 71.2(3) . . . yes
Cu4 C45 C50 125.1(4) . . . yes
Cu4 C45 C41 72.0(3) . . . yes
C41 C45 C44 107.5(5) . . . no
C41 C45 C50 126.2(5) . . . no
C44 C45 C50 126.2(5) . . . no
Al1 C51 C56 121.5(4) . . . yes
C52 C51 C56 117.2(4) . . . no
Al1 C51 C52 121.0(3) . . . yes
C51 C52 C53 121.0(5) . . . no
C51 C52 C58 119.3(4) . . . no
C53 C52 C58 119.7(5) . . . no
C52 C53 C54 121.1(5) . . . no
C55 C54 C59 120.5(6) . . . no
C53 C54 C59 121.3(6) . . . no
C53 C54 C55 118.3(5) . . . no
C54 C55 C56 121.5(5) . . . no
C55 C56 C57 119.3(5) . . . no
C51 C56 C57 119.8(5) . . . no
C51 C56 C55 120.9(5) . . . no
C1 C6 H6A 110.00 . . . no
C1 C6 H6B 109.00 . . . no
C1 C6 H6C 109.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C2 C7 H7A 110.00 . . . no
C2 C7 H7B 109.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C3 C8 H8A 110.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C5 C10 H10A 110.00 . . . no
C5 C10 H10B 110.00 . . . no
C5 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C11 C16 H16A 109.00 . . . no
C11 C16 H16B 109.00 . . . no
C11 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 110.00 . . . no
H16E C16A H16F 109.00 . . . no
C11A C16A H16F 110.00 . . . no
C11A C16A H16D 109.00 . . . no
C11A C16A H16E 109.00 . . . no
H16D C16A H16E 109.00 . . . no
H16D C16A H16F 110.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17A 109.00 . . . no
H17A C17 H17C 110.00 . . . no
C12 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17B C17 H17C 110.00 . . . no
C12A C17A H17D 109.00 . . . no
H17E C17A H17F 109.00 . . . no
C12A C17A H17F 109.00 . . . no
H17D C17A H17E 109.00 . . . no
C12A C17A H17E 110.00 . . . no
H17D C17A H17F 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 110.00 . . . no
C13 C18 H18A 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
C13A C18A H18F 109.00 . . . no
H18D C18A H18F 109.00 . . . no
H18E C18A H18F 110.00 . . . no
H18D C18A H18E 110.00 . . . no
C13A C18A H18D 109.00 . . . no
C13A C18A H18E 110.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 110.00 . . . no
C14 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C14A C19A H19E 109.00 . . . no
C14A C19A H19F 109.00 . . . no
H19D C19A H19E 109.00 . . . no
H19D C19A H19F 109.00 . . . no
H19E C19A H19F 110.00 . . . no
C14A C19A H19D 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
C15 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C15A C20A H20D 109.00 . . . no
C15A C20A H20E 110.00 . . . no
C15A C20A H20F 109.00 . . . no
H20D C20A H20E 110.00 . . . no
H20D C20A H20F 109.00 . . . no
H20E C20A H20F 110.00 . . . no
H26D C26 H26F 109.00 . . . no
H26E C26 H26F 109.00 . . . no
C21 C26 H26F 109.00 . . . no
C21 C26 H26D 110.00 . . . no
C21 C26 H26E 109.00 . . . no
H26D C26 H26E 109.00 . . . no
C22 C27 H27D 109.00 . . . no
H27E C27 H27F 109.00 . . . no
C22 C27 H27F 110.00 . . . no
H27D C27 H27E 109.00 . . . no
C22 C27 H27E 110.00 . . . no
H27D C27 H27F 109.00 . . . no
H28D C28 H28F 110.00 . . . no
H28E C28 H28F 109.00 . . . no
H28D C28 H28E 109.00 . . . no
C23 C28 H28D 109.00 . . . no
C23 C28 H28E 109.00 . . . no
C23 C28 H28F 109.00 . . . no
C24 C29 H29F 109.00 . . . no
C24 C29 H29D 109.00 . . . no
C24 C29 H29E 110.00 . . . no
H29E C29 H29F 109.00 . . . no
H29D C29 H29E 110.00 . . . no
H29D C29 H29F 109.00 . . . no
C25 C30 H30D 110.00 . . . no
H30D C30 H30E 109.00 . . . no
C25 C30 H30E 110.00 . . . no
C25 C30 H30F 110.00 . . . no
H30D C30 H30F 109.00 . . . no
H30E C30 H30F 109.00 . . . no
C31 C36 H36C 109.00 . . . no
C31 C36 H36A 109.00 . . . no
C31 C36 H36B 110.00 . . . no
H36B C36 H36C 110.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
C31A C36A H36D 110.00 . . . no
H36D C36A H36E 110.00 . . . no
H36D C36A H36F 110.00 . . . no
H36E C36A H36F 109.00 . . . no
C31A C36A H36E 109.00 . . . no
C31A C36A H36F 109.00 . . . no
H37B C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C32 C37 H37A 110.00 . . . no
C32 C37 H37B 110.00 . . . no
C32 C37 H37C 110.00 . . . no
C32A C37A H37D 110.00 . . . no
C32A C37A H37E 110.00 . . . no
H37D C37A H37E 109.00 . . . no
H37D C37A H37F 109.00 . . . no
H37E C37A H37F 109.00 . . . no
C32A C37A H37F 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38B C38 H38C 110.00 . . . no
C33 C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C33 C38 H38A 109.00 . . . no
C33 C38 H38C 110.00 . . . no
H38D C38A H38E 110.00 . . . no
C33A C38A H38D 109.00 . . . no
C33A C38A H38E 109.00 . . . no
C33A C38A H38F 109.00 . . . no
H38D C38A H38F 109.00 . . . no
H38E C38A H38F 109.00 . . . no
C34 C39 H39A 109.00 . . . no
C34 C39 H39B 109.00 . . . no
C34 C39 H39C 110.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 110.00 . . . no
H39E C39A H39F 109.00 . . . no
C34A C39A H39E 109.00 . . . no
C34A C39A H39F 109.00 . . . no
C34A C39A H39D 110.00 . . . no
H39D C39A H39F 110.00 . . . no
H39D C39A H39E 109.00 . . . no
C35 C40 H40C 110.00 . . . no
C35 C40 H40B 110.00 . . . no
C35 C40 H40A 109.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
C35A C40A H40D 110.00 . . . no
H40E C40A H40F 109.00 . . . no
C35A C40A H40E 109.00 . . . no
C35A C40A H40F 110.00 . . . no
H40D C40A H40E 109.00 . . . no
H40D C40A H40F 110.00 . . . no
C41 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
C41 C46 H46B 109.00 . . . no
C41 C46 H46A 109.00 . . . no
H46A C46 H46C 110.00 . . . no
H46B C46 H46C 109.00 . . . no
H47A C47 H47C 109.00 . . . no
C42 C47 H47C 110.00 . . . no
H47A C47 H47B 109.00 . . . no
C42 C47 H47A 109.00 . . . no
C42 C47 H47B 109.00 . . . no
H47B C47 H47C 110.00 . . . no
H48A C48 H48C 109.00 . . . no
C43 C48 H48B 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C43 C48 H48A 110.00 . . . no
C43 C48 H48C 110.00 . . . no
H48A C48 H48B 109.00 . . . no
C44 C49 H49B 109.00 . . . no
C44 C49 H49A 110.00 . . . no
C44 C49 H49C 109.00 . . . no
H49A C49 H49B 110.00 . . . no
H49A C49 H49C 110.00 . . . no
H49B C49 H49C 109.00 . . . no
C45 C50 H50B 109.00 . . . no
C45 C50 H50C 109.00 . . . no
C45 C50 H50A 109.00 . . . no
H50A C50 H50B 110.00 . . . no
H50A C50 H50C 110.00 . . . no
H50B C50 H50C 109.00 . . . no
C54 C53 H53 119.00 . . . no
C52 C53 H53 119.00 . . . no
C56 C55 H55 119.00 . . . no
C54 C55 H55 119.00 . . . no
C56 C57 H57A 110.00 . . . no
H57B C57 H57C 109.00 . . . no
C56 C57 H57C 110.00 . . . no
H57A C57 H57B 109.00 . . . no
C56 C57 H57B 110.00 . . . no
H57A C57 H57C 109.00 . . . no
C52 C58 H58A 109.00 . . . no
C52 C58 H58B 109.00 . . . no
C52 C58 H58C 109.00 . . . no
H58A C58 H58B 109.00 . . . no
H58A C58 H58C 110.00 . . . no
H58B C58 H58C 109.00 . . . no
H59A C59 H59C 109.00 . . . no
H59B C59 H59C 110.00 . . . no
H59A C59 H59B 109.00 . . . no
C54 C59 H59A 109.00 . . . no
C54 C59 H59B 109.00 . . . no
C54 C59 H59C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al3 Cu1 Al1 Cu2 74.41(17) . . . . no
Al3 Cu1 Al1 Cu3 -1.61(6) . . . . no
Al3 Cu1 Al1 Cu4 -75.78(6) . . . . no
Al3 Cu1 Al1 C51 170.2(3) . . . . no
Al4 Cu1 Al1 Cu2 -105.26(17) . . . . no
Al4 Cu1 Al1 Cu3 178.72(6) . . . . no
Al4 Cu1 Al1 Cu4 104.55(6) . . . . no
Al4 Cu1 Al1 C51 -9.5(3) . . . . no
Al1 Cu1 Al3 Cu3 1.61(6) . . . . no
Al1 Cu1 Al3 C31 133.0(3) . . . . no
Al1 Cu1 Al3 C32 79.9(6) . . . . no
Al1 Cu1 Al3 C34 -135.2(3) . . . . no
Al1 Cu1 Al3 C35 179.1(4) . . . . no
Al4 Cu1 Al3 Cu3 -178.72(6) . . . . no
Al4 Cu1 Al3 C31 -47.3(4) . . . . no
Al4 Cu1 Al3 C32 -100.5(6) . . . . no
Al4 Cu1 Al3 C34 44.4(3) . . . . no
Al4 Cu1 Al3 C35 -1.2(4) . . . . no
Al1 Cu1 Al4 C1 -101.9(3) . . . . no
Al1 Cu1 Al4 C2 -177.6(3) . . . . no
Al1 Cu1 Al4 C3 111.6(3) . . . . no
Al1 Cu1 Al4 C4 42.9(4) . . . . no
Al1 Cu1 Al4 C5 -26.7(3) . . . . no
Al3 Cu1 Al4 C1 78.4(3) . . . . no
Al3 Cu1 Al4 C2 2.7(3) . . . . no
Al3 Cu1 Al4 C3 -68.1(3) . . . . no
Al3 Cu1 Al4 C4 -136.8(4) . . . . no
Al3 Cu1 Al4 C5 153.6(3) . . . . no
C11 Cu2 Al1 Cu1 -170.4(5) . . . . no
C11 Cu2 Al1 Cu3 -105.0(4) . . . . no
C11 Cu2 Al1 Cu4 -139.5(4) . . . . no
C11 Cu2 Al1 C51 43.1(5) . . . . no
C12 Cu2 Al1 Cu1 149.5(4) . . . . no
C12 Cu2 Al1 Cu3 -145.1(4) . . . . no
C12 Cu2 Al1 Cu4 -179.5(4) . . . . no
C12 Cu2 Al1 C51 3.1(5) . . . . no
C13 Cu2 Al1 Cu1 111.2(5) . . . . no
C13 Cu2 Al1 Cu3 176.6(5) . . . . no
C13 Cu2 Al1 Cu4 142.2(4) . . . . no
C13 Cu2 Al1 C51 -35.3(5) . . . . no
C15 Cu2 Al1 Cu1 -143.0(11) . . . . no
C15 Cu2 Al1 Cu3 -77.6(11) . . . . no
C15 Cu2 Al1 Cu4 -112.1(11) . . . . no
C15 Cu2 Al1 C51 70.5(11) . . . . no
Al1 Cu2 C11 C12 -80.9(7) . . . . no
Al1 Cu2 C11 C15 163.1(6) . . . . no
Al1 Cu2 C11 C16 42.5(10) . . . . no
C12 Cu2 C11 C15 -116.0(8) . . . . no
C12 Cu2 C11 C16 123.4(11) . . . . no
C13 Cu2 C11 C12 36.6(6) . . . . no
C13 Cu2 C11 C15 -79.4(6) . . . . no
C13 Cu2 C11 C16 160.0(10) . . . . no
C14 Cu2 C11 C12 78.3(6) . . . . no
C14 Cu2 C11 C15 -37.7(6) . . . . no
C14 Cu2 C11 C16 -158.3(10) . . . . no
C15 Cu2 C11 C12 116.0(8) . . . . no
C15 Cu2 C11 C16 -120.6(11) . . . . no
Al1 Cu2 C12 C11 118.5(6) . . . . no
Al1 Cu2 C12 C13 -123.6(6) . . . . no
Al1 Cu2 C12 C17 -1.6(11) . . . . no
C11 Cu2 C12 C13 117.9(8) . . . . no
C11 Cu2 C12 C17 -120.2(12) . . . . no
C13 Cu2 C12 C11 -117.9(8) . . . . no
C13 Cu2 C12 C17 122.0(12) . . . . no
C14 Cu2 C12 C11 -81.2(6) . . . . no
C14 Cu2 C12 C13 36.7(6) . . . . no
C14 Cu2 C12 C17 158.7(11) . . . . no
C15 Cu2 C12 C11 -38.0(6) . . . . no
C15 Cu2 C12 C13 79.9(6) . . . . no
C15 Cu2 C12 C17 -158.1(11) . . . . no
Al1 Cu2 C13 C12 75.9(7) . . . . no
Al1 Cu2 C13 C14 -165.7(5) . . . . no
Al1 Cu2 C13 C18 -46.2(10) . . . . no
C11 Cu2 C13 C12 -37.4(6) . . . . no
C11 Cu2 C13 C14 81.0(6) . . . . no
C11 Cu2 C13 C18 -159.4(10) . . . . no
C12 Cu2 C13 C14 118.4(8) . . . . no
C12 Cu2 C13 C18 -122.0(11) . . . . no
C14 Cu2 C13 C12 -118.4(8) . . . . no
C14 Cu2 C13 C18 119.6(11) . . . . no
C15 Cu2 C13 C12 -79.6(6) . . . . no
C15 Cu2 C13 C14 38.8(6) . . . . no
C15 Cu2 C13 C18 158.4(10) . . . . no
C11 Cu2 C14 C13 -78.9(6) . . . . no
C11 Cu2 C14 C15 36.9(6) . . . . no
C11 Cu2 C14 C19 159.1(9) . . . . no
C12 Cu2 C14 C13 -36.5(6) . . . . no
C12 Cu2 C14 C15 79.3(7) . . . . no
C12 Cu2 C14 C19 -158.5(9) . . . . no
C13 Cu2 C14 C15 115.8(8) . . . . no
C13 Cu2 C14 C19 -122.1(10) . . . . no
C15 Cu2 C14 C13 -115.8(8) . . . . no
C15 Cu2 C14 C19 122.2(10) . . . . no
Al1 Cu2 C15 C11 -39.3(13) . . . . no
Al1 Cu2 C15 C14 -156.9(10) . . . . no
Al1 Cu2 C15 C20 81.5(15) . . . . no
C11 Cu2 C15 C14 -117.7(9) . . . . no
C11 Cu2 C15 C20 120.8(13) . . . . no
C12 Cu2 C15 C11 38.2(6) . . . . no
C12 Cu2 C15 C14 -79.4(7) . . . . no
C12 Cu2 C15 C20 159.0(12) . . . . no
C13 Cu2 C15 C11 79.9(6) . . . . no
C13 Cu2 C15 C14 -37.7(6) . . . . no
C13 Cu2 C15 C20 -159.3(11) . . . . no
C14 Cu2 C15 C11 117.7(9) . . . . no
C14 Cu2 C15 C20 -121.6(13) . . . . no
Al2 Cu3 Al1 Cu1 179.28(6) . . . . no
Al2 Cu3 Al1 Cu2 107.50(18) . . . . no
Al2 Cu3 Al1 Cu4 -105.77(6) . . . . no
Al2 Cu3 Al1 C51 7.8(3) . . . . no
Al3 Cu3 Al1 Cu1 1.62(7) . . . . no
Al3 Cu3 Al1 Cu2 -70.16(18) . . . . no
Al3 Cu3 Al1 Cu4 76.57(6) . . . . no
Al3 Cu3 Al1 C51 -169.9(3) . . . . no
Al1 Cu3 Al2 C21 105.2(3) . . . . no
Al1 Cu3 Al2 C22 37.7(3) . . . . no
Al1 Cu3 Al2 C23 -31.7(3) . . . . no
Al1 Cu3 Al2 C24 -106.3(3) . . . . no
Al1 Cu3 Al2 C25 176.9(4) . . . . no
Al3 Cu3 Al2 C21 -77.1(3) . . . . no
Al3 Cu3 Al2 C22 -144.6(3) . . . . no
Al3 Cu3 Al2 C23 146.0(3) . . . . no
Al3 Cu3 Al2 C24 71.4(3) . . . . no
Al3 Cu3 Al2 C25 -5.4(4) . . . . no
Al1 Cu3 Al3 Cu1 -1.63(7) . . . . no
Al1 Cu3 Al3 C31 -122.7(4) . . . . no
Al1 Cu3 Al3 C32 -159.7(3) . . . . no
Al1 Cu3 Al3 C33 157.9(3) . . . . no
Al1 Cu3 Al3 C34 122.6(4) . . . . no
Al2 Cu3 Al3 Cu1 -179.30(6) . . . . no
Al2 Cu3 Al3 C31 59.7(4) . . . . no
Al2 Cu3 Al3 C32 22.7(3) . . . . no
Al2 Cu3 Al3 C33 -19.8(3) . . . . no
Al2 Cu3 Al3 C34 -55.0(4) . . . . no
C41 Cu4 Al1 Cu1 -179.02(14) . . . . no
C41 Cu4 Al1 Cu2 150.7(2) . . . . no
C41 Cu4 Al1 Cu3 116.13(15) . . . . no
C41 Cu4 Al1 C51 -32.0(2) . . . . no
C42 Cu4 Al1 Cu1 -141.47(12) . . . . no
C42 Cu4 Al1 Cu2 -171.7(2) . . . . no
C42 Cu4 Al1 Cu3 153.68(12) . . . . no
C42 Cu4 Al1 C51 5.5(2) . . . . no
C43 Cu4 Al1 Cu1 -103.05(17) . . . . no
C43 Cu4 Al1 Cu2 -133.3(2) . . . . no
C43 Cu4 Al1 Cu3 -167.90(17) . . . . no
C43 Cu4 Al1 C51 44.0(2) . . . . no
C44 Cu4 Al1 Cu1 -79.7(4) . . . . no
C44 Cu4 Al1 Cu2 -110.0(4) . . . . no
C44 Cu4 Al1 Cu3 -144.6(4) . . . . no
C44 Cu4 Al1 C51 67.3(4) . . . . no
C45 Cu4 Al1 Cu1 158.4(4) . . . . no
C45 Cu4 Al1 Cu2 128.1(4) . . . . no
C45 Cu4 Al1 Cu3 93.5(4) . . . . no
C45 Cu4 Al1 C51 -54.7(5) . . . . no
Al1 Cu4 C41 C42 75.3(3) . . . . no
Al1 Cu4 C41 C45 -167.1(3) . . . . no
Al1 Cu4 C41 C46 -45.7(5) . . . . no
C42 Cu4 C41 C45 117.6(4) . . . . no
C42 Cu4 C41 C46 -121.0(6) . . . . no
C43 Cu4 C41 C42 -37.5(3) . . . . no
C43 Cu4 C41 C45 80.2(3) . . . . no
C43 Cu4 C41 C46 -158.4(5) . . . . no
C44 Cu4 C41 C42 -79.9(3) . . . . no
C44 Cu4 C41 C45 37.7(3) . . . . no
C44 Cu4 C41 C46 159.1(5) . . . . no
C45 Cu4 C41 C42 -117.6(4) . . . . no
C45 Cu4 C41 C46 121.5(6) . . . . no
Al1 Cu4 C42 C41 -122.4(3) . . . . no
Al1 Cu4 C42 C43 120.3(3) . . . . no
Al1 Cu4 C42 C47 -0.4(4) . . . . no
C41 Cu4 C42 C43 -117.3(5) . . . . no
C41 Cu4 C42 C47 122.0(5) . . . . no
C43 Cu4 C42 C41 117.3(5) . . . . no
C43 Cu4 C42 C47 -120.7(5) . . . . no
C44 Cu4 C42 C41 79.5(4) . . . . no
C44 Cu4 C42 C43 -37.8(3) . . . . no
C44 Cu4 C42 C47 -158.5(5) . . . . no
C45 Cu4 C42 C41 37.4(3) . . . . no
C45 Cu4 C42 C43 -79.9(4) . . . . no
C45 Cu4 C42 C47 159.4(5) . . . . no
Al1 Cu4 C43 C42 -77.5(3) . . . . no
Al1 Cu4 C43 C44 165.8(3) . . . . no
Al1 Cu4 C43 C48 45.9(5) . . . . no
C41 Cu4 C43 C42 37.0(3) . . . . no
C41 Cu4 C43 C44 -79.7(3) . . . . no
C41 Cu4 C43 C48 160.4(6) . . . . no
C42 Cu4 C43 C44 -116.7(5) . . . . no
C42 Cu4 C43 C48 123.4(6) . . . . no
C44 Cu4 C43 C42 116.7(5) . . . . no
C44 Cu4 C43 C48 -119.9(6) . . . . no
C45 Cu4 C43 C42 79.5(3) . . . . no
C45 Cu4 C43 C44 -37.3(3) . . . . no
C45 Cu4 C43 C48 -157.2(6) . . . . no
Al1 Cu4 C44 C43 -33.2(6) . . . . no
Al1 Cu4 C44 C45 -150.4(3) . . . . no
Al1 Cu4 C44 C49 86.4(6) . . . . no
C41 Cu4 C44 C43 79.2(3) . . . . no
C41 Cu4 C44 C45 -38.0(3) . . . . no
C41 Cu4 C44 C49 -161.2(6) . . . . no
C42 Cu4 C44 C43 37.6(3) . . . . no
C42 Cu4 C44 C45 -79.6(3) . . . . no
C42 Cu4 C44 C49 157.2(6) . . . . no
C43 Cu4 C44 C45 -117.2(4) . . . . no
C43 Cu4 C44 C49 119.6(6) . . . . no
C45 Cu4 C44 C43 117.2(4) . . . . no
C45 Cu4 C44 C49 -123.2(6) . . . . no
Al1 Cu4 C45 C41 31.7(6) . . . . no
Al1 Cu4 C45 C44 148.1(4) . . . . no
Al1 Cu4 C45 C50 -90.4(6) . . . . no
C41 Cu4 C45 C44 116.4(4) . . . . no
C41 Cu4 C45 C50 -122.0(6) . . . . no
C42 Cu4 C45 C41 -36.8(3) . . . . no
C42 Cu4 C45 C44 79.7(3) . . . . no
C42 Cu4 C45 C50 -158.8(6) . . . . no
C43 Cu4 C45 C41 -78.9(3) . . . . no
C43 Cu4 C45 C44 37.5(3) . . . . no
C43 Cu4 C45 C50 159.1(6) . . . . no
C44 Cu4 C45 C41 -116.4(4) . . . . no
C44 Cu4 C45 C50 121.6(6) . . . . no
Cu1 Al1 C51 C52 -169.0(3) . . . . no
Cu2 Al1 C51 C52 -89.0(4) . . . . no
Cu3 Al1 C51 C52 -3.7(6) . . . . no
Cu4 Al1 C51 C52 93.7(4) . . . . no
Cu1 Al1 C51 C56 4.3(6) . . . . no
Cu2 Al1 C51 C56 84.3(4) . . . . no
Cu3 Al1 C51 C56 169.6(3) . . . . no
Cu4 Al1 C51 C56 -93.0(4) . . . . no
C22 Al2 C24 C25 79.5(3) . . . . no
C23 Al2 C24 C25 117.1(4) . . . . no
Cu3 Al2 C24 C29 -3.0(7) . . . . no
C21 Al2 C24 C29 157.4(6) . . . . no
Cu3 Al2 C23 C22 116.5(3) . . . . no
C21 Al2 C23 C22 -37.6(3) . . . . no
C21 Al2 C24 C25 37.3(3) . . . . no
C22 Al2 C23 C28 -119.3(6) . . . . no
C24 Al2 C23 C28 123.7(7) . . . . no
C25 Al2 C23 C28 160.9(6) . . . . no
Cu3 Al2 C21 C22 -117.7(3) . . . . no
C23 Al2 C21 C22 37.7(3) . . . . no
C24 Al2 C21 C22 79.6(3) . . . . no
C25 Al2 C21 C22 116.6(5) . . . . no
C24 Al2 C23 C22 -117.0(4) . . . . no
C25 Al2 C23 C22 -79.8(3) . . . . no
Cu3 Al2 C23 C24 -126.5(3) . . . . no
C21 Al2 C23 C24 79.4(3) . . . . no
C22 Al2 C23 C24 117.0(4) . . . . no
C25 Al2 C23 C24 37.3(3) . . . . no
Cu3 Al2 C23 C28 -2.8(7) . . . . no
C21 Al2 C23 C28 -156.9(6) . . . . no
C25 Al2 C21 C26 -122.5(6) . . . . no
Cu3 Al2 C24 C25 -123.1(3) . . . . no
C24 Al2 C21 C26 -159.6(5) . . . . no
C23 Al2 C22 C21 -116.7(4) . . . . no
C24 Al2 C22 C21 -79.5(3) . . . . no
C25 Al2 C22 C21 -37.6(3) . . . . no
C22 Al2 C24 C29 -160.4(6) . . . . no
C23 Al2 C24 C29 -122.8(6) . . . . no
C25 Al2 C24 C29 120.1(6) . . . . no
C25 Al2 C22 C23 79.1(3) . . . . no
Cu3 Al2 C22 C27 -1.8(7) . . . . no
C21 Al2 C22 C27 -121.7(6) . . . . no
C23 Al2 C22 C27 121.6(6) . . . . no
C24 Al2 C22 C27 158.8(6) . . . . no
C25 Al2 C22 C27 -159.4(6) . . . . no
C22 Al2 C24 C23 -37.6(3) . . . . no
C25 Al2 C24 C23 -117.1(4) . . . . no
Cu3 Al2 C22 C21 120.0(3) . . . . no
C23 Al2 C21 C26 158.6(5) . . . . no
Cu3 Al2 C25 C21 -117.0(4) . . . . no
C22 Al2 C25 C21 37.7(3) . . . . no
Cu3 Al2 C22 C23 -123.3(3) . . . . no
C21 Al2 C22 C23 116.7(4) . . . . no
C24 Al2 C22 C23 37.2(3) . . . . no
C21 Al2 C25 C24 -117.3(4) . . . . no
C22 Al2 C25 C24 -79.7(3) . . . . no
C23 Al2 C25 C24 -37.3(3) . . . . no
Cu3 Al2 C21 C25 125.7(4) . . . . no
C22 Al2 C21 C25 -116.6(5) . . . . no
Cu3 Al2 C24 C23 119.7(4) . . . . no
C21 Al2 C24 C23 -79.8(3) . . . . no
C24 Al2 C25 C30 -122.0(7) . . . . no
C22 Al2 C21 C26 120.9(6) . . . . no
Cu3 Al2 C21 C26 3.2(6) . . . . no
C24 Al2 C21 C25 -37.1(4) . . . . no
C23 Al2 C21 C25 -79.0(4) . . . . no
C23 Al2 C25 C21 80.1(3) . . . . no
C24 Al2 C25 C21 117.3(4) . . . . no
Cu3 Al2 C25 C24 125.7(4) . . . . no
C23 Al2 C25 C30 -159.3(7) . . . . no
Cu3 Al2 C25 C30 3.7(9) . . . . no
C21 Al2 C25 C30 120.7(8) . . . . no
C22 Al2 C25 C30 158.4(7) . . . . no
C32 Al3 C31 C35 -117.2(8) . . . . no
C33 Al3 C31 C35 -79.1(5) . . . . no
C34 Al3 C31 C35 -37.3(5) . . . . no
C31 Al3 C32 C37 -123.5(10) . . . . no
C33 Al3 C32 C37 120.0(9) . . . . no
C34 Al3 C32 C37 157.2(8) . . . . no
C35 Al3 C32 C37 -160.9(9) . . . . no
Cu3 Al3 C32 C33 -102.6(4) . . . . no
C31 Al3 C32 C33 116.5(7) . . . . no
C34 Al3 C32 C33 37.2(5) . . . . no
Cu1 Al3 C31 C36 -36.1(9) . . . . no
Cu3 Al3 C31 C36 53.9(9) . . . . no
Cu1 Al3 C34 C35 -87.1(5) . . . . no
C35 Al3 C31 C32 117.2(8) . . . . no
C34 Al3 C31 C36 -163.0(9) . . . . no
C32 Al3 C35 C40 152.1(11) . . . . no
C33 Al3 C35 C40 -165.0(11) . . . . no
C34 Al3 C35 C40 -128.3(12) . . . . no
C35 Al3 C34 C33 -118.2(8) . . . . no
C32 Al3 C31 C36 117.0(10) . . . . no
C33 Al3 C31 C36 155.1(9) . . . . no
Cu3 Al3 C31 C35 179.7(4) . . . . no
Cu1 Al3 C32 C33 -170.1(5) . . . . no
C34 Al3 C32 C31 -79.3(6) . . . . no
C33 Al3 C34 C35 118.2(8) . . . . no
Cu1 Al3 C35 C31 -120.0(5) . . . . no
C35 Al3 C32 C33 79.2(5) . . . . no
Cu1 Al3 C31 C35 89.7(6) . . . . no
Cu3 Al3 C32 C37 17.4(8) . . . . no
C32 Al3 C35 C34 -79.6(6) . . . . no
C35 Al3 C31 C36 -125.7(10) . . . . no
Cu3 Al3 C34 C33 58.5(7) . . . . no
C31 Al3 C34 C33 -80.6(6) . . . . no
C32 Al3 C34 C33 -38.1(5) . . . . no
Cu1 Al3 C32 C37 -50.1(11) . . . . no
C32 Al3 C33 C38 -120.7(9) . . . . no
C34 Al3 C33 C38 122.5(10) . . . . no
Cu3 Al3 C34 C35 176.6(4) . . . . no
C31 Al3 C34 C35 37.5(5) . . . . no
C33 Al3 C32 C31 -116.5(7) . . . . no
Cu1 Al3 C34 C39 29.6(10) . . . . no
Cu3 Al3 C34 C39 -66.8(10) . . . . no
C31 Al3 C34 C39 154.2(10) . . . . no
C32 Al3 C34 C39 -163.3(10) . . . . no
C33 Al3 C34 C39 -125.2(11) . . . . no
C33 Al3 C35 C34 -36.8(5) . . . . no
Cu1 Al3 C35 C40 -5.4(11) . . . . no
C31 Al3 C35 C40 114.6(12) . . . . no
Cu1 Al3 C34 C33 154.8(5) . . . . no
C32 Al3 C34 C35 80.1(6) . . . . no
C31 Al3 C33 C38 -158.4(8) . . . . no
Cu1 Al3 C31 C32 -153.1(4) . . . . no
C35 Al3 C33 C38 159.3(9) . . . . no
C34 Al3 C31 C32 80.0(6) . . . . no
C35 Al3 C32 C31 -37.4(6) . . . . no
Cu3 Al3 C32 C31 140.9(5) . . . . no
Cu3 Al3 C33 C34 -145.8(4) . . . . no
C32 Al3 C35 C31 37.5(5) . . . . no
C33 Al3 C35 C31 80.4(6) . . . . no
C34 Al3 C35 C31 117.2(7) . . . . no
Cu1 Al3 C35 C34 122.9(5) . . . . no
C31 Al3 C35 C34 -117.2(7) . . . . no
C35 Al3 C34 C39 116.6(11) . . . . no
C32 Al3 C33 C34 116.8(7) . . . . no
C35 Al3 C33 C32 -80.0(5) . . . . no
C31 Al3 C33 C34 79.1(5) . . . . no
Cu1 Al3 C32 C31 73.4(8) . . . . no
Cu3 Al3 C31 C32 -63.1(7) . . . . no
C33 Al3 C31 C32 38.1(5) . . . . no
C31 Al3 C33 C32 -37.8(5) . . . . no
C34 Al3 C33 C32 -116.8(7) . . . . no
Cu3 Al3 C33 C32 97.4(4) . . . . no
C35 Al3 C33 C34 36.9(5) . . . . no
Cu3 Al3 C33 C38 -23.3(8) . . . . no
C2 Al4 C4 C3 -37.5(3) . . . . no
C1 Al4 C4 C9 158.3(8) . . . . no
C4 Al4 C2 C1 -78.8(4) . . . . no
C5 Al4 C1 C6 -122.0(6) . . . . no
C4 Al4 C1 C2 80.0(4) . . . . no
C2 Al4 C4 C9 -159.5(7) . . . . no
C4 Al4 C1 C5 -37.3(3) . . . . no
C5 Al4 C4 C3 -117.4(5) . . . . no
C4 Al4 C1 C6 -159.3(5) . . . . no
C3 Al4 C1 C6 158.4(5) . . . . no
C3 Al4 C1 C2 37.6(3) . . . . no
C2 Al4 C4 C5 79.9(3) . . . . no
C3 Al4 C2 C1 -116.5(5) . . . . no
C4 Al4 C5 C1 116.6(5) . . . . no
C5 Al4 C2 C1 -37.2(3) . . . . no
C5 Al4 C1 C2 117.3(5) . . . . no
Cu1 Al4 C1 C5 121.0(3) . . . . no
C2 Al4 C1 C5 -117.3(5) . . . . no
C3 Al4 C1 C5 -79.7(4) . . . . no
C5 Al4 C2 C7 -157.7(6) . . . . no
C3 Al4 C2 C7 123.1(6) . . . . no
C4 Al4 C5 C10 -121.6(7) . . . . no
C2 Al4 C1 C6 120.8(6) . . . . no
C1 Al4 C4 C3 -79.7(3) . . . . no
Cu1 Al4 C4 C5 -122.9(3) . . . . no
C1 Al4 C4 C5 37.8(3) . . . . no
Cu1 Al4 C1 C2 -121.8(3) . . . . no
C5 Al4 C3 C8 160.1(6) . . . . no
C2 Al4 C5 C1 37.2(3) . . . . no
C3 Al4 C4 C5 117.4(5) . . . . no
Cu1 Al4 C3 C2 123.9(3) . . . . no
C3 Al4 C4 C9 -122.1(8) . . . . no
C5 Al4 C4 C9 120.5(8) . . . . no
C4 Al4 C2 C3 37.6(4) . . . . no
C1 Al4 C2 C7 -120.4(6) . . . . no
C4 Al4 C3 C2 -116.7(5) . . . . no
C4 Al4 C2 C7 160.8(6) . . . . no
Cu1 Al4 C1 C6 -1.0(6) . . . . no
C3 Al4 C5 C10 -159.0(6) . . . . no
C1 Al4 C3 C4 79.0(3) . . . . no
C2 Al4 C3 C4 116.7(5) . . . . no
C1 Al4 C3 C8 -157.8(6) . . . . no
C2 Al4 C3 C8 -120.1(7) . . . . no
C4 Al4 C3 C8 123.3(7) . . . . no
C3 Al4 C5 C1 79.2(3) . . . . no
Cu1 Al4 C2 C1 125.7(3) . . . . no
Cu1 Al4 C2 C3 -117.9(4) . . . . no
C1 Al4 C2 C3 116.5(5) . . . . no
C3 Al4 C5 C4 -37.4(4) . . . . no
C5 Al4 C2 C3 79.2(4) . . . . no
Cu1 Al4 C2 C7 5.3(7) . . . . no
Cu1 Al4 C4 C3 119.7(4) . . . . no
C5 Al4 C3 C2 -79.8(3) . . . . no
Cu1 Al4 C3 C4 -119.4(4) . . . . no
Cu1 Al4 C5 C10 -4.1(8) . . . . no
Cu1 Al4 C3 C8 3.8(8) . . . . no
Cu1 Al4 C5 C1 -125.9(3) . . . . no
C5 Al4 C3 C4 36.8(3) . . . . no
Cu1 Al4 C4 C9 -2.4(9) . . . . no
C1 Al4 C3 C2 -37.7(3) . . . . no
C1 Al4 C5 C10 121.8(7) . . . . no
Cu1 Al4 C5 C4 117.6(4) . . . . no
C2 Al4 C5 C10 159.0(6) . . . . no
C2 Al4 C5 C4 -79.3(4) . . . . no
C1 Al4 C5 C4 -116.6(5) . . . . no
C5 C1 C2 Al4 62.5(3) . . . . no
C6 C1 C2 C7 3.7(7) . . . . no
Al4 C1 C5 C10 -124.1(5) . . . . no
Al4 C1 C2 C7 124.0(5) . . . . no
C6 C1 C2 C3 176.4(4) . . . . no
C6 C1 C5 C4 -176.5(4) . . . . no
C6 C1 C5 Al4 120.7(5) . . . . no
C5 C1 C2 C3 -0.9(5) . . . . no
C2 C1 C5 C10 173.9(5) . . . . no
C2 C1 C5 Al4 -62.0(3) . . . . no
C6 C1 C2 Al4 -120.3(4) . . . . no
Al4 C1 C2 C3 -63.4(3) . . . . no
C2 C1 C5 C4 0.8(5) . . . . no
Al4 C1 C5 C4 62.8(3) . . . . no
C5 C1 C2 C7 -173.6(4) . . . . no
C6 C1 C5 C10 -3.4(8) . . . . no
C7 C2 C3 C8 -4.7(8) . . . . no
C7 C2 C3 C4 173.2(5) . . . . no
C1 C2 C3 C8 -177.2(4) . . . . no
C1 C2 C3 C4 0.7(5) . . . . no
Al4 C2 C3 C8 119.1(5) . . . . no
C1 C2 C3 Al4 63.8(3) . . . . no
C7 C2 C3 Al4 -123.8(5) . . . . no
Al4 C2 C3 C4 -63.1(3) . . . . no
Al4 C3 C4 C9 121.8(5) . . . . no
C8 C3 C4 C5 177.6(5) . . . . no
C2 C3 C4 C9 -175.2(5) . . . . no
C2 C3 C4 Al4 63.0(3) . . . . no
Al4 C3 C4 C5 -63.2(3) . . . . no
C8 C3 C4 C9 2.6(8) . . . . no
C8 C3 C4 Al4 -119.2(5) . . . . no
C2 C3 C4 C5 -0.2(5) . . . . no
C9 C4 C5 Al4 -122.3(5) . . . . no
C3 C4 C5 Al4 62.7(3) . . . . no
C3 C4 C5 C1 -0.3(5) . . . . no
C9 C4 C5 C1 174.8(5) . . . . no
C9 C4 C5 C10 1.7(8) . . . . no
Al4 C4 C5 C10 123.9(5) . . . . no
C3 C4 C5 C10 -173.4(5) . . . . no
Al4 C4 C5 C1 -63.0(3) . . . . no
C15 C11 C12 Cu2 62.3(8) . . . . no
Cu2 C11 C15 C20 -120.3(13) . . . . no
C16 C11 C12 C17 0.7(17) . . . . no
C15 C11 C12 C13 1.1(12) . . . . no
Cu2 C11 C15 C14 62.9(8) . . . . no
C12 C11 C15 Cu2 -63.2(7) . . . . no
C15 C11 C12 C17 -177.7(9) . . . . no
C16 C11 C12 Cu2 -119.3(12) . . . . no
C16 C11 C12 C13 179.4(11) . . . . no
C12 C11 C15 C14 -0.4(12) . . . . no
C12 C11 C15 C20 176.5(12) . . . . no
Cu2 C11 C12 C17 120.0(9) . . . . no
Cu2 C11 C12 C13 -61.3(7) . . . . no
C16 C11 C15 C20 -2(2) . . . . no
C16 C11 C15 C14 -178.8(11) . . . . no
C16 C11 C15 Cu2 118.4(12) . . . . no
C11 C12 C13 C14 -1.4(11) . . . . no
Cu2 C12 C13 C14 -62.7(7) . . . . no
C11 C12 C13 Cu2 61.3(7) . . . . no
C17 C12 C13 C18 -1.8(15) . . . . no
C17 C12 C13 Cu2 -119.9(9) . . . . no
Cu2 C12 C13 C18 118.1(10) . . . . no
C11 C12 C13 C18 179.4(9) . . . . no
C17 C12 C13 C14 177.4(9) . . . . no
C12 C13 C14 Cu2 63.3(7) . . . . no
Cu2 C13 C14 C19 118.3(10) . . . . no
C18 C13 C14 C15 -179.7(9) . . . . no
C18 C13 C14 C19 0.8(16) . . . . no
Cu2 C13 C14 C15 -62.2(7) . . . . no
C12 C13 C14 C19 -178.5(9) . . . . no
C18 C13 C14 Cu2 -117.5(10) . . . . no
C12 C13 C14 C15 1.1(11) . . . . no
C13 C14 C15 Cu2 62.9(7) . . . . no
C13 C14 C15 C11 -0.4(12) . . . . no
Cu2 C14 C15 C20 119.9(14) . . . . no
C13 C14 C15 C20 -177.2(13) . . . . no
Cu2 C14 C15 C11 -63.3(8) . . . . no
C19 C14 C15 C20 2.3(19) . . . . no
C19 C14 C15 C11 179.1(10) . . . . no
C19 C14 C15 Cu2 -117.6(10) . . . . no
Al2 C21 C22 C23 -63.3(3) . . . . no
Al2 C21 C22 C27 122.0(5) . . . . no
Al2 C21 C25 C24 62.6(3) . . . . no
C25 C21 C22 Al2 62.6(3) . . . . no
C22 C21 C25 Al2 -62.3(3) . . . . no
C26 C21 C25 C30 -3.8(8) . . . . no
Al2 C21 C25 C30 -124.0(5) . . . . no
C25 C21 C22 C27 -175.4(5) . . . . no
C26 C21 C22 Al2 -119.8(5) . . . . no
C26 C21 C25 Al2 120.2(5) . . . . no
C26 C21 C22 C23 176.9(5) . . . . no
C26 C21 C22 C27 2.2(8) . . . . no
C22 C21 C25 C24 0.3(5) . . . . no
C25 C21 C22 C23 -0.7(5) . . . . no
C22 C21 C25 C30 173.7(4) . . . . no
C26 C21 C25 C24 -177.3(5) . . . . no
C27 C22 C23 C28 0.9(8) . . . . no
C27 C22 C23 Al2 -121.8(5) . . . . no
C27 C22 C23 C24 175.5(5) . . . . no
Al2 C22 C23 C24 -62.7(3) . . . . no
C21 C22 C23 C28 -173.8(4) . . . . no
C21 C22 C23 C24 0.8(5) . . . . no
Al2 C22 C23 C28 122.7(5) . . . . no
C21 C22 C23 Al2 63.5(3) . . . . no
C22 C23 C24 C29 -178.3(5) . . . . no
Al2 C23 C24 C29 119.3(5) . . . . no
C28 C23 C24 Al2 -123.2(5) . . . . no
C28 C23 C24 C25 173.8(5) . . . . no
C22 C23 C24 C25 -0.7(5) . . . . no
C28 C23 C24 C29 -3.9(8) . . . . no
C22 C23 C24 Al2 62.4(3) . . . . no
Al2 C23 C24 C25 -63.0(3) . . . . no
C29 C24 C25 C30 4.6(8) . . . . no
C29 C24 C25 C21 178.0(4) . . . . no
Al2 C24 C25 C21 -62.7(3) . . . . no
Al2 C24 C25 C30 123.9(5) . . . . no
C23 C24 C25 C30 -173.1(5) . . . . no
C23 C24 C25 C21 0.2(5) . . . . no
C29 C24 C25 Al2 -119.4(5) . . . . no
C23 C24 C25 Al2 62.9(3) . . . . no
C36 C31 C32 C33 175.3(8) . . . . no
C35 C31 C32 C33 -0.9(10) . . . . no
C36 C31 C32 C37 -2.0(15) . . . . no
C35 C31 C32 C37 -178.2(9) . . . . no
C36 C31 C32 Al3 -121.6(9) . . . . no
Al3 C31 C32 C37 119.6(9) . . . . no
Al3 C31 C35 C40 -122.7(9) . . . . no
C32 C31 C35 Al3 -60.9(6) . . . . no
C35 C31 C32 Al3 62.2(7) . . . . no
Al3 C31 C35 C34 62.4(7) . . . . no
C36 C31 C35 C40 0.5(16) . . . . no
C36 C31 C35 C34 -174.5(10) . . . . no
Al3 C31 C32 C33 -63.1(6) . . . . no
C36 C31 C35 Al3 123.2(11) . . . . no
C32 C31 C35 C34 1.4(11) . . . . no
C32 C31 C35 C40 176.4(9) . . . . no
C37 C32 C33 Al3 -118.4(8) . . . . no
C37 C32 C33 C38 0.9(14) . . . . no
C31 C32 C33 C38 -176.5(8) . . . . no
C37 C32 C33 C34 177.4(8) . . . . no
C31 C32 C33 Al3 64.2(6) . . . . no
C31 C32 C33 C34 0.0(10) . . . . no
Al3 C32 C33 C38 119.4(8) . . . . no
Al3 C32 C33 C34 -64.2(6) . . . . no
Al3 C33 C34 C35 -61.9(7) . . . . no
C38 C33 C34 C39 0.2(16) . . . . no
Al3 C33 C34 C39 121.0(10) . . . . no
C38 C33 C34 C35 177.3(9) . . . . no
C32 C33 C34 Al3 62.8(6) . . . . no
C32 C33 C34 C39 -176.2(9) . . . . no
C38 C33 C34 Al3 -120.8(9) . . . . no
C32 C33 C34 C35 0.9(10) . . . . no
C39 C34 C35 C40 1.7(17) . . . . no
C39 C34 C35 Al3 -121.9(9) . . . . no
C39 C34 C35 C31 175.9(9) . . . . no
C33 C34 C35 C40 -175.7(10) . . . . no
Al3 C34 C35 C31 -62.2(7) . . . . no
Al3 C34 C35 C40 123.6(11) . . . . no
C33 C34 C35 Al3 60.7(7) . . . . no
C33 C34 C35 C31 -1.5(11) . . . . no
Cu4 C41 C45 C44 -62.7(4) . . . . no
C45 C41 C42 Cu4 -61.9(4) . . . . no
C45 C41 C42 C43 -0.1(6) . . . . no
C45 C41 C42 C47 176.9(6) . . . . no
C46 C41 C42 Cu4 121.8(6) . . . . no
C46 C41 C42 C43 -176.4(5) . . . . no
C46 C41 C42 C47 0.5(9) . . . . no
Cu4 C41 C42 C43 61.8(4) . . . . no
Cu4 C41 C42 C47 -121.3(6) . . . . no
C46 C41 C45 C50 -0.3(9) . . . . no
Cu4 C41 C45 C50 120.8(6) . . . . no
C42 C41 C45 Cu4 62.6(4) . . . . no
C42 C41 C45 C44 -0.1(6) . . . . no
C42 C41 C45 C50 -176.6(5) . . . . no
C46 C41 C45 Cu4 -121.1(6) . . . . no
C46 C41 C45 C44 176.2(5) . . . . no
Cu4 C42 C43 C48 -119.6(6) . . . . no
C41 C42 C43 Cu4 -62.3(4) . . . . no
C41 C42 C43 C44 0.2(6) . . . . no
C41 C42 C43 C48 178.1(6) . . . . no
C47 C42 C43 Cu4 120.7(6) . . . . no
C47 C42 C43 C44 -176.7(6) . . . . no
C47 C42 C43 C48 1.2(10) . . . . no
Cu4 C42 C43 C44 62.5(4) . . . . no
Cu4 C43 C44 C45 63.1(4) . . . . no
Cu4 C43 C44 C49 -120.5(5) . . . . no
C42 C43 C44 Cu4 -63.4(4) . . . . no
C42 C43 C44 C45 -0.3(6) . . . . no
C42 C43 C44 C49 176.1(5) . . . . no
C48 C43 C44 Cu4 118.6(6) . . . . no
C48 C43 C44 C45 -178.3(6) . . . . no
C48 C43 C44 C49 -1.9(9) . . . . no
Cu4 C44 C45 C50 -120.3(6) . . . . no
C43 C44 C45 Cu4 -63.0(4) . . . . no
C43 C44 C45 C41 0.3(6) . . . . no
C43 C44 C45 C50 176.7(6) . . . . no
C49 C44 C45 Cu4 120.7(6) . . . . no
C49 C44 C45 C41 -176.0(5) . . . . no
C49 C44 C45 C50 0.5(10) . . . . no
Cu4 C44 C45 C41 63.3(4) . . . . no
Al1 C51 C52 C53 173.7(4) . . . . no
Al1 C51 C52 C58 -5.5(7) . . . . no
C56 C51 C52 C53 0.2(7) . . . . no
C56 C51 C52 C58 -179.1(5) . . . . no
Al1 C51 C56 C55 -172.6(4) . . . . no
Al1 C51 C56 C57 6.6(7) . . . . no
C52 C51 C56 C55 1.0(7) . . . . no
C52 C51 C56 C57 -179.8(5) . . . . no
C51 C52 C53 C54 -0.7(8) . . . . no
C58 C52 C53 C54 178.5(5) . . . . no
C52 C53 C54 C55 0.1(8) . . . . no
C52 C53 C54 C59 -178.8(6) . . . . no
C53 C54 C55 C56 1.0(8) . . . . no
C59 C54 C55 C56 -180.0(6) . . . . no
C54 C55 C56 C51 -1.6(8) . . . . no
C54 C55 C56 C57 179.2(6) . . . . no



# SQUEEZE RESULTS (Version = 140518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.500 0.000 895 305 ' '
2 0.009 1.000 0.500 895 305 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 12 disordered molecules of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;



#===END
