# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_heipa30_0m_5_tw
_database_code_depnum_ccdc_archive 'CCDC 2133886'
loop_
_audit_author_name
_audit_author_address
'Patricia Weishaeupl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_heipa30_0m_5_tw     
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Flack arbitrary; added both inverted twin components to both twin domains using HKLF5 tools
;
# Added during the CSD deposition process: Thursday 17 February 2022 03:25 PM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C52 H45 Al Ni), C14 H10'
# 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            'C118 H100 Al2 Ni2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1689.32
_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'
Ni Ni 0.3393 1.1124 ' 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 -2yac'
_symmetry_space_group_name_H-M   'P n'
_symmetry_Int_Tables_number      7

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

_cell_length_a                   14.305(4)
_cell_length_b                   15.217(4)
_cell_length_c                   21.403(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.807(11)
_cell_angle_gamma                90
_cell_volume                     4483(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.3844
_cell_measurement_theta_max      26.2288
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.102
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1780
_exptl_absorpt_coefficient_mu    0.492
_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  0.7013
_exptl_absorpt_correction_T_max  0.7303

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Patricia Heiss
scanspeed                           15 s per frame
dx                                  42 mm
3210 frames measured in 14 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            16085
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             16085
# number of observed reflections (> n sig(I))
_reflns_number_gt                14960
_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          
;Structure was integrated and refined as a twin using 
twin law 0.507 0 -0.493 0 -1 0 -1.507 0 -0.507. 
Structure was solved using HKLF4-file and refined using HKLF5 file. 
Additionally possible inversion twinning was checked by adding inversion
twin domains to both twin component using HKLF5-tools. 
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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0439P)²+2.0046P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# 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 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.102(5)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         16085
_refine_ls_number_parameters     1112
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.040
_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         0.677
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.054

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

# 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
Ni1 Ni Uani 0.38273(3) 1.19774(3) 0.68908(2) 1.000 0.0119(1) d . . .
Ni2 Ni Uani 0.64829(3) 0.29163(3) 0.26449(2) 1.000 0.0121(1) d . . .
Al1 Al Uani 0.47907(9) 1.08269(7) 0.64665(6) 1.000 0.0126(3) d . . .
Al2 Al Uani 0.53786(9) 0.40676(7) 0.29235(6) 1.000 0.0132(3) d . . .
C1 C Uani 0.3439(3) 1.1891(3) 0.7669(2) 1.000 0.0168(11) d . . .
C2 C Uani 0.3815(3) 1.1858(3) 0.8371(2) 1.000 0.0203(12) d . . .
C3 C Uani 0.4226(3) 1.2608(3) 0.8726(2) 1.000 0.0254(14) d . . .
C4 C Uani 0.4565(4) 1.2566(4) 0.9400(2) 1.000 0.0331(16) d . . .
C5 C Uani 0.4527(3) 1.1786(4) 0.9724(2) 1.000 0.0354(16) d . . .
C6 C Uani 0.4136(4) 1.1051(4) 0.9381(2) 1.000 0.0332(16) d . . .
C7 C Uani 0.3780(3) 1.1081(3) 0.8708(2) 1.000 0.0255(12) d . . .
C8 C Uani 0.2697(3) 1.1877(3) 0.7170(2) 1.000 0.0152(11) d . . .
C9 C Uani 0.1643(3) 1.1868(3) 0.6960(2) 1.000 0.0163(11) d . . .
C10 C Uani 0.1144(3) 1.2270(3) 0.6377(2) 1.000 0.0198(12) d . . .
C11 C Uani 0.0136(3) 1.2314(3) 0.6198(2) 1.000 0.0249(12) d . . .
C12 C Uani -0.0381(4) 1.1943(3) 0.6596(3) 1.000 0.0272(16) d . . .
C13 C Uani 0.0108(3) 1.1535(3) 0.7169(2) 1.000 0.0254(12) d . . .
C14 C Uani 0.1112(3) 1.1500(3) 0.7351(2) 1.000 0.0210(12) d . . .
C15 C Uani 0.3786(3) 1.1611(3) 0.59197(18) 1.000 0.0123(11) d . . .
C16 C Uani 0.4042(3) 1.2484(3) 0.60507(19) 1.000 0.0132(11) d . . .
C17 C Uani 0.4920(3) 1.2637(3) 0.6609(2) 1.000 0.0132(11) d . . .
C18 C Uani 0.5347(3) 1.1898(2) 0.69571(19) 1.000 0.0124(10) d . . .
C19 C Uani 0.6215(3) 1.1965(2) 0.75236(19) 1.000 0.0142(11) d . . .
C20 C Uani 0.6203(3) 1.1676(3) 0.8136(2) 1.000 0.0192(12) d . . .
C21 C Uani 0.7043(3) 1.1666(3) 0.8651(2) 1.000 0.0221(12) d . . .
C22 C Uani 0.7918(3) 1.1945(3) 0.8559(2) 1.000 0.0233(12) d . . .
C23 C Uani 0.7940(3) 1.2248(3) 0.7952(2) 1.000 0.0229(12) d . . .
C24 C Uani 0.7096(3) 1.2264(3) 0.7442(2) 1.000 0.0184(12) d . . .
C25 C Uani 0.5897(3) 0.9793(3) 0.6801(2) 1.000 0.0206(11) d . . .
C26 C Uani 0.5528(3) 0.9744(3) 0.6110(2) 1.000 0.0188(11) d . . .
C27 C Uani 0.6109(4) 0.9859(3) 0.5622(3) 1.000 0.0266(16) d . . .
C28 C Uani 0.4534(3) 0.9505(3) 0.5960(2) 1.000 0.0182(11) d . . .
C29 C Uani 0.4267(3) 0.9468(3) 0.6551(2) 1.000 0.0186(11) d . . .
C30 C Uani 0.3297(3) 0.9219(3) 0.6649(3) 1.000 0.0287(14) d . . .
C31 C Uani 0.5117(3) 0.9645(3) 0.7072(2) 1.000 0.0198(12) d . . .
C32 C Uani 0.5138(4) 0.9632(3) 0.7774(2) 1.000 0.0292(14) d . . .
C33 C Uani 0.3909(4) 0.9282(3) 0.5294(2) 1.000 0.0263(12) d . . .
C34 C Uani 0.6945(4) 0.9946(3) 0.7160(3) 1.000 0.0271(17) d . . .
C35 C Uani 0.5261(3) 1.3549(3) 0.6795(2) 1.000 0.0166(11) d . . .
C36 C Uani 0.5542(3) 1.4094(3) 0.6354(3) 1.000 0.0249(14) d . . .
C37 C Uani 0.5907(4) 1.4925(3) 0.6546(4) 1.000 0.037(2) d . . .
C38 C Uani 0.5981(4) 1.5229(3) 0.7165(3) 1.000 0.0399(16) d . . .
C39 C Uani 0.5703(4) 1.4703(4) 0.7596(3) 1.000 0.0375(19) d . . .
C40 C Uani 0.5346(3) 1.3862(3) 0.7422(2) 1.000 0.0244(14) d . . .
C41 C Uani 0.3476(3) 1.3258(3) 0.5727(2) 1.000 0.0142(11) d . . .
C42 C Uani 0.3374(3) 1.3442(3) 0.5075(2) 1.000 0.0195(12) d . . .
C43 C Uani 0.2848(3) 1.4176(3) 0.4785(2) 1.000 0.0226(12) d . . .
C44 C Uani 0.2435(3) 1.4740(3) 0.5138(2) 1.000 0.0226(12) d . . .
C45 C Uani 0.2538(3) 1.4563(3) 0.5788(2) 1.000 0.0242(12) d . . .
C46 C Uani 0.3050(3) 1.3833(3) 0.6080(2) 1.000 0.0172(11) d . . .
C47 C Uani 0.2941(3) 1.1285(2) 0.54015(19) 1.000 0.0129(10) d . . .
C48 C Uani 0.2172(3) 1.0868(3) 0.5561(2) 1.000 0.0178(11) d . . .
C49 C Uani 0.1445(3) 1.0450(3) 0.5092(2) 1.000 0.0216(12) d . . .
C50 C Uani 0.1471(3) 1.0434(3) 0.4452(2) 1.000 0.0221(12) d . . .
C51 C Uani 0.2223(3) 1.0856(3) 0.4280(2) 1.000 0.0257(12) d . . .
C52 C Uani 0.2957(3) 1.1271(3) 0.4749(2) 1.000 0.0195(12) d . . .
C67 C Uani 0.5080(3) 0.2459(2) 0.22778(19) 1.000 0.0119(10) d . . .
C68 C Uani 0.5425(3) 0.2247(3) 0.2981(2) 1.000 0.0136(11) d . . .
C69 C Uani 0.5423(3) 0.1318(3) 0.32111(18) 1.000 0.0146(11) d . . .
C70 C Uani 0.4543(3) 0.0893(3) 0.3136(2) 1.000 0.0190(12) d . . .
C71 C Uani 0.4504(4) 0.0064(3) 0.3416(3) 1.000 0.0230(16) d . . .
C72 C Uani 0.5352(4) -0.0347(3) 0.3755(2) 1.000 0.0252(14) d . . .
C73 C Uani 0.6235(4) 0.0069(3) 0.3816(3) 1.000 0.0222(16) d . . .
C74 C Uani 0.6272(3) 0.0895(3) 0.3551(2) 1.000 0.0195(12) d . . .
C75 C Uani 0.5751(3) 0.2944(3) 0.3409(2) 1.000 0.0145(11) d . . .
C76 C Uani 0.5310(4) 0.5037(2) 0.3687(3) 1.000 0.0168(16) d . . .
C77 C Uani 0.4483(4) 0.5158(3) 0.3142(3) 1.000 0.0201(13) d . . .
C78 C Uani 0.4811(3) 0.5439(3) 0.2601(2) 1.000 0.0187(11) d . . .
C79 C Uani 0.5843(3) 0.5442(2) 0.2799(2) 1.000 0.0178(11) d . . .
C80 C Uani 0.6524(3) 0.5738(3) 0.2414(2) 1.000 0.0240(12) d . . .
C81 C Uani 0.6145(3) 0.5197(3) 0.3472(2) 1.000 0.0187(11) d . . .
C82 C Uani 0.7191(4) 0.5198(3) 0.3872(2) 1.000 0.0253(14) d . . .
C83 C Uani 0.4156(3) 0.5708(3) 0.1959(2) 1.000 0.0260(12) d . . .
C84 C Uani 0.3441(4) 0.5128(3) 0.3158(3) 1.000 0.0296(18) d . . .
C85 C Uani 0.5280(4) 0.4791(4) 0.4360(3) 1.000 0.0278(16) d . . .
C86 C Uani 0.5060(3) 0.3342(3) 0.21161(18) 1.000 0.0122(10) d . . .
C87 C Uani 0.4766(3) 0.3715(3) 0.14507(19) 1.000 0.0140(11) d . . .
C88 C Uani 0.5402(3) 0.4238(3) 0.1218(2) 1.000 0.0167(11) d . . .
C89 C Uani 0.5085(3) 0.4687(3) 0.0633(2) 1.000 0.0223(12) d . . .
C90 C Uani 0.4131(3) 0.4637(3) 0.0269(2) 1.000 0.0239(12) d . . .
C91 C Uani 0.3493(3) 0.4118(3) 0.0490(2) 1.000 0.0263(12) d . . .
C92 C Uani 0.3796(3) 0.3664(3) 0.1072(2) 1.000 0.0214(12) d . . .
C93 C Uani 0.6133(3) 0.2799(3) 0.4115(2) 1.000 0.0148(11) d . . .
C94 C Uani 0.7066(3) 0.3076(3) 0.4448(2) 1.000 0.0211(12) d . . .
C95 C Uani 0.7406(4) 0.2974(4) 0.5118(2) 1.000 0.0336(14) d . . .
C96 C Uani 0.6834(4) 0.2585(4) 0.5462(2) 1.000 0.0367(18) d . . .
C97 C Uani 0.5911(4) 0.2303(4) 0.5140(2) 1.000 0.0307(16) d . . .
C98 C Uani 0.5567(3) 0.2411(3) 0.4473(2) 1.000 0.0202(12) d . . .
C99 C Uani 0.4885(3) 0.1698(3) 0.1810(2) 1.000 0.0143(11) d . . .
C100 C Uani 0.5654(3) 0.1155(3) 0.1771(2) 1.000 0.0178(11) d . . .
C101 C Uani 0.5496(3) 0.0413(3) 0.1382(2) 1.000 0.0214(12) d . . .
C102 C Uani 0.4556(4) 0.0205(3) 0.1020(2) 1.000 0.0229(13) d . . .
C103 C Uani 0.3801(3) 0.0738(3) 0.1053(2) 1.000 0.0236(12) d . . .
C104 C Uani 0.3958(3) 0.1478(3) 0.1444(2) 1.000 0.0194(12) d . . .
C105 C Uani 0.7837(3) 0.3021(3) 0.2876(2) 1.000 0.0172(11) d . . .
C106 C Uani 0.8706(3) 0.3050(3) 0.3427(2) 1.000 0.0188(11) d . . .
C107 C Uani 0.9278(3) 0.3810(3) 0.3544(2) 1.000 0.0236(12) d . . .
C108 C Uani 1.0098(3) 0.3849(4) 0.4074(2) 1.000 0.0292(14) d . . .
C109 C Uani 1.0364(3) 0.3133(4) 0.4481(2) 1.000 0.0321(14) d . . .
C110 C Uani 0.9801(4) 0.2387(4) 0.4370(2) 1.000 0.0346(18) d . . .
C111 C Uani 0.8965(3) 0.2341(3) 0.3846(2) 1.000 0.0252(14) d . . .
C112 C Uani 0.7476(3) 0.3070(3) 0.2256(2) 1.000 0.0157(11) d . . .
C113 C Uani 0.7678(3) 0.3108(3) 0.1625(2) 1.000 0.0154(11) d . . .
C114 C Uani 0.8575(3) 0.3411(3) 0.1571(2) 1.000 0.0212(12) d . . .
C115 C Uani 0.8785(3) 0.3393(3) 0.0978(2) 1.000 0.0254(16) d . . .
C116 C Uani 0.8115(4) 0.3069(3) 0.0432(2) 1.000 0.0247(16) d . . .
C117 C Uani 0.7222(3) 0.2767(3) 0.0479(2) 1.000 0.0229(12) d . . .
C118 C Uani 0.7004(3) 0.2793(3) 0.1072(2) 1.000 0.0189(12) d . . .
C53 C Uani 0.5969(4) 0.7308(3) 0.3771(2) 1.000 0.0228(14) d . . .
C54 C Uani 0.6849(3) 0.7619(3) 0.4157(2) 1.000 0.0220(12) d . . .
C55 C Uani 0.7001(3) 0.7696(3) 0.4817(2) 1.000 0.0211(12) d . . .
C56 C Uani 0.6271(3) 0.7456(3) 0.5108(2) 1.000 0.0164(11) d . . .
C57 C Uani 0.6434(3) 0.7495(3) 0.5798(2) 1.000 0.0173(11) d . . .
C58 C Uani 0.6563(3) 0.7506(3) 0.6376(2) 1.000 0.0170(11) d . . .
C59 C Uani 0.6705(3) 0.7467(3) 0.7064(2) 1.000 0.0164(11) d . . .
C60 C Uani 0.7617(3) 0.7271(3) 0.7484(2) 1.000 0.0212(12) d . . .
C61 C Uani 0.7733(3) 0.7190(3) 0.8145(2) 1.000 0.0225(12) d . . .
C62 C Uani 0.6943(3) 0.7294(3) 0.8394(2) 1.000 0.0227(12) d . . .
C63 C Uani 0.5245(3) 0.7069(3) 0.4055(2) 1.000 0.0236(12) d . . .
C64 C Uani 0.5394(3) 0.7149(3) 0.4716(2) 1.000 0.0207(12) d . . .
C65 C Uani 0.6038(3) 0.7491(3) 0.7984(2) 1.000 0.0219(12) d . . .
C66 C Uani 0.5917(3) 0.7590(3) 0.7322(2) 1.000 0.0188(12) d . . .
H3 H Uiso 0.42720 1.31423 0.85064 1.000 0.0310 c RU . .
H4 H Uiso 0.48244 1.30778 0.96399 1.000 0.0400 c RU . .
H5 H Uiso 0.47716 1.17591 1.01833 1.000 0.0420 c RU . .
H6 H Uiso 0.41070 1.05167 0.96040 1.000 0.0400 c RU . .
H7 H Uiso 0.35104 1.05672 0.84763 1.000 0.0300 c RU . .
H10 H Uiso 0.14972 1.25156 0.61024 1.000 0.0240 c RU . .
H11 H Uiso -0.01998 1.25952 0.58046 1.000 0.0300 c RU . .
H12 H Uiso -0.10700 1.19712 0.64748 1.000 0.0330 c RU . .
H13 H Uiso -0.02465 1.12777 0.74391 1.000 0.0300 c RU . .
H14 H Uiso 0.14434 1.12210 0.77461 1.000 0.0250 c RU . .
H20 H Uiso 0.56083 1.14799 0.82056 1.000 0.0230 c RU . .
H21 H Uiso 0.70157 1.14680 0.90664 1.000 0.0260 c RU . .
H22 H Uiso 0.84953 1.19293 0.89078 1.000 0.0280 c RU . .
H23 H Uiso 0.85349 1.24445 0.78840 1.000 0.0270 c RU . .
H24 H Uiso 0.71199 1.24826 0.70309 1.000 0.0220 c RU . .
H27A H Uiso 0.63472 0.92858 0.55243 1.000 0.0400 c RU . .
H27B H Uiso 0.66612 1.02494 0.58028 1.000 0.0400 c RU . .
H27C H Uiso 0.56939 1.01170 0.52227 1.000 0.0400 c RU . .
H30A H Uiso 0.33642 0.86719 0.68988 1.000 0.0430 c RU . .
H30B H Uiso 0.28255 0.91343 0.62255 1.000 0.0430 c RU . .
H30C H Uiso 0.30721 0.96882 0.68858 1.000 0.0430 c RU . .
H32A H Uiso 0.49161 0.90574 0.78832 1.000 0.0440 c RU . .
H32B H Uiso 0.47089 1.00921 0.78577 1.000 0.0440 c RU . .
H32C H Uiso 0.58031 0.97372 0.80401 1.000 0.0440 c RU . .
H33A H Uiso 0.40176 0.86676 0.51953 1.000 0.0390 c RU . .
H33B H Uiso 0.40772 0.96657 0.49736 1.000 0.0390 c RU . .
H33C H Uiso 0.32243 0.93659 0.52797 1.000 0.0390 c RU . .
H34A H Uiso 0.73076 0.93951 0.71839 1.000 0.0410 c RU . .
H34B H Uiso 0.69871 1.01541 0.76003 1.000 0.0410 c RU . .
H34C H Uiso 0.72225 1.03891 0.69303 1.000 0.0410 c RU . .
H36 H Uiso 0.54838 1.38964 0.59235 1.000 0.0300 c RU . .
H37 H Uiso 0.61102 1.52901 0.62473 1.000 0.0440 c RU . .
H38 H Uiso 0.62236 1.58025 0.72892 1.000 0.0480 c RU . .
H39 H Uiso 0.57525 1.49138 0.80213 1.000 0.0450 c RU . .
H40 H Uiso 0.51613 1.35006 0.77301 1.000 0.0300 c RU . .
H42 H Uiso 0.36633 1.30656 0.48268 1.000 0.0230 c RU . .
H43 H Uiso 0.27744 1.42895 0.43375 1.000 0.0270 c RU . .
H44 H Uiso 0.20839 1.52421 0.49386 1.000 0.0270 c RU . .
H45 H Uiso 0.22551 1.49474 0.60350 1.000 0.0290 c RU . .
H46 H Uiso 0.31129 1.37203 0.65261 1.000 0.0210 c RU . .
H48 H Uiso 0.21434 1.08692 0.59991 1.000 0.0210 c RU . .
H49 H Uiso 0.09244 1.01725 0.52122 1.000 0.0260 c RU . .
H50 H Uiso 0.09799 1.01374 0.41336 1.000 0.0260 c RU . .
H51 H Uiso 0.22365 1.08626 0.38386 1.000 0.0310 c RU . .
H52 H Uiso 0.34751 1.15486 0.46266 1.000 0.0230 c RU . .
H70 H Uiso 0.39592 0.11656 0.28935 1.000 0.0230 c RU . .
H71 H Uiso 0.38956 -0.02142 0.33728 1.000 0.0280 c RU . .
H72 H Uiso 0.53308 -0.09082 0.39448 1.000 0.0300 c RU . .
H73 H Uiso 0.68207 -0.02154 0.40411 1.000 0.0270 c RU . .
H74 H Uiso 0.68816 0.11755 0.36028 1.000 0.0230 c RU . .
H80A H Uiso 0.68058 0.63082 0.25781 1.000 0.0360 c RU . .
H80B H Uiso 0.61652 0.57946 0.19555 1.000 0.0360 c RU . .
H80C H Uiso 0.70450 0.53049 0.24588 1.000 0.0360 c RU . .
H82A H Uiso 0.74384 0.58021 0.39188 1.000 0.0380 c RU . .
H82B H Uiso 0.75796 0.48406 0.36555 1.000 0.0380 c RU . .
H82C H Uiso 0.72349 0.49523 0.43024 1.000 0.0380 c RU . .
H83A H Uiso 0.38805 0.62881 0.19983 1.000 0.0390 c RU . .
H83B H Uiso 0.36292 0.52783 0.18202 1.000 0.0390 c RU . .
H83C H Uiso 0.45276 0.57331 0.16363 1.000 0.0390 c RU . .
H84A H Uiso 0.32644 0.56901 0.33180 1.000 0.0450 c RU . .
H84B H Uiso 0.33547 0.46535 0.34464 1.000 0.0450 c RU . .
H84C H Uiso 0.30236 0.50207 0.27186 1.000 0.0450 c RU . .
H85A H Uiso 0.50430 0.52916 0.45617 1.000 0.0420 c RU . .
H85B H Uiso 0.59346 0.46327 0.46199 1.000 0.0420 c RU . .
H85C H Uiso 0.48431 0.42895 0.43384 1.000 0.0420 c RU . .
H88 H Uiso 0.60615 0.42864 0.14632 1.000 0.0200 c RU . .
H89 H Uiso 0.55320 0.50326 0.04824 1.000 0.0270 c RU . .
H90 H Uiso 0.39149 0.49529 -0.01276 1.000 0.0290 c RU . .
H91 H Uiso 0.28359 0.40721 0.02394 1.000 0.0320 c RU . .
H92 H Uiso 0.33445 0.33160 0.12163 1.000 0.0260 c RU . .
H94 H Uiso 0.74721 0.33373 0.42155 1.000 0.0250 c RU . .
H95 H Uiso 0.80388 0.31750 0.53386 1.000 0.0400 c RU . .
H96 H Uiso 0.70726 0.25099 0.59190 1.000 0.0440 c RU . .
H97 H Uiso 0.55112 0.20349 0.53745 1.000 0.0370 c RU . .
H98 H Uiso 0.49305 0.22164 0.42569 1.000 0.0240 c RU . .
H100 H Uiso 0.62958 0.12970 0.20155 1.000 0.0220 c RU . .
H101 H Uiso 0.60251 0.00472 0.13622 1.000 0.0250 c RU . .
H102 H Uiso 0.44410 -0.03029 0.07522 1.000 0.0270 c RU . .
H103 H Uiso 0.31602 0.05981 0.08039 1.000 0.0280 c RU . .
H104 H Uiso 0.34242 0.18384 0.14622 1.000 0.0230 c RU . .
H107 H Uiso 0.91076 0.43007 0.32614 1.000 0.0280 c RU . .
H108 H Uiso 1.04762 0.43704 0.41556 1.000 0.0350 c RU . .
H109 H Uiso 1.09334 0.31563 0.48357 1.000 0.0390 c RU . .
H110 H Uiso 0.99801 0.18966 0.46524 1.000 0.0410 c RU . .
H111 H Uiso 0.85769 0.18250 0.37771 1.000 0.0300 c RU . .
H114 H Uiso 0.90413 0.36309 0.19433 1.000 0.0260 c RU . .
H115 H Uiso 0.93942 0.36044 0.09442 1.000 0.0310 c RU . .
H116 H Uiso 0.82658 0.30543 0.00264 1.000 0.0300 c RU . .
H117 H Uiso 0.67610 0.25420 0.01063 1.000 0.0270 c RU . .
H118 H Uiso 0.63883 0.25936 0.11012 1.000 0.0230 c RU . .
H53 H Uiso 0.58630 0.72592 0.33149 1.000 0.0270 c RU . .
H54 H Uiso 0.73480 0.77806 0.39635 1.000 0.0270 c RU . .
H55 H Uiso 0.76050 0.79116 0.50778 1.000 0.0250 c RU . .
H60 H Uiso 0.81595 0.71936 0.73138 1.000 0.0250 c RU . .
H61 H Uiso 0.83552 0.70626 0.84283 1.000 0.0270 c RU . .
H62 H Uiso 0.70209 0.72306 0.88467 1.000 0.0270 c RU . .
H63 H Uiso 0.46440 0.68489 0.37938 1.000 0.0280 c RU . .
H64 H Uiso 0.48891 0.69928 0.49062 1.000 0.0250 c RU . .
H65 H Uiso 0.54972 0.75579 0.81565 1.000 0.0260 c RU . .
H66 H Uiso 0.52984 0.77422 0.70454 1.000 0.0230 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
Ni1 Al1 2.5438(15) . . yes
Ni1 C1 1.898(4) . . yes
Ni1 C8 1.877(4) . . yes
Ni1 C15 2.137(4) . . yes
Ni1 C16 2.055(4) . . yes
Ni1 C17 2.080(5) . . yes
Ni1 C18 2.143(5) . . yes
Ni2 C67 2.066(4) . . yes
Ni2 C68 2.107(5) . . yes
Ni2 C75 2.169(4) . . yes
Ni2 C86 2.142(4) . . yes
Ni2 C105 1.871(4) . . yes
Ni2 C112 1.847(4) . . yes
Ni2 Al2 2.5364(15) . . yes
Al1 C31 2.191(5) . . yes
Al1 C15 1.986(4) . . yes
Al1 C18 1.984(4) . . yes
Al1 C25 2.208(5) . . yes
Al1 C26 2.202(5) . . yes
Al1 C28 2.267(5) . . yes
Al1 C29 2.223(5) . . yes
Al2 C76 2.223(5) . . yes
Al2 C77 2.223(5) . . yes
Al2 C78 2.277(5) . . yes
Al2 C79 2.232(4) . . yes
Al2 C81 2.198(5) . . yes
Al2 C86 1.996(4) . . yes
Al2 C75 1.996(5) . . yes
C1 C8 1.285(6) . . no
C1 C2 1.452(6) . . no
C2 C3 1.408(6) . . no
C2 C7 1.393(6) . . no
C3 C4 1.393(6) . . no
C4 C5 1.383(8) . . no
C5 C6 1.371(8) . . no
C6 C7 1.392(6) . . no
C8 C9 1.451(6) . . no
C9 C10 1.398(6) . . no
C9 C14 1.392(6) . . no
C10 C11 1.389(6) . . no
C11 C12 1.391(7) . . no
C12 C13 1.383(7) . . no
C13 C14 1.383(6) . . no
C15 C16 1.386(6) . . no
C15 C47 1.486(6) . . no
C16 C41 1.489(6) . . no
C16 C17 1.497(6) . . no
C17 C18 1.395(6) . . no
C17 C35 1.489(6) . . no
C18 C19 1.484(6) . . no
C19 C20 1.387(6) . . no
C19 C24 1.395(6) . . no
C20 C21 1.392(6) . . no
C21 C22 1.386(6) . . no
C22 C23 1.387(6) . . no
C23 C24 1.390(6) . . no
C25 C31 1.409(6) . . no
C25 C26 1.430(6) . . no
C25 C34 1.505(7) . . no
C26 C28 1.417(6) . . no
C26 C27 1.512(7) . . no
C28 C29 1.419(6) . . no
C28 C33 1.501(6) . . no
C29 C31 1.434(6) . . no
C29 C30 1.507(6) . . no
C31 C32 1.495(6) . . no
C35 C36 1.395(7) . . no
C35 C40 1.398(6) . . no
C36 C37 1.387(7) . . no
C37 C38 1.380(10) . . no
C38 C39 1.360(8) . . no
C39 C40 1.391(8) . . no
C41 C42 1.391(6) . . no
C41 C46 1.400(6) . . no
C42 C43 1.395(6) . . no
C43 C44 1.378(6) . . no
C44 C45 1.385(6) . . no
C45 C46 1.383(6) . . no
C47 C48 1.391(6) . . no
C47 C52 1.403(6) . . no
C48 C49 1.388(6) . . no
C49 C50 1.381(6) . . no
C50 C51 1.386(6) . . no
C51 C52 1.391(6) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C34 H34C 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34A 0.9800 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C67 C68 1.486(6) . . no
C67 C86 1.386(6) . . no
C67 C99 1.506(6) . . no
C68 C69 1.497(6) . . no
C68 C75 1.396(6) . . no
C69 C70 1.385(6) . . no
C69 C74 1.392(6) . . no
C70 C71 1.404(7) . . no
C71 C72 1.382(8) . . no
C72 C73 1.387(8) . . no
C73 C74 1.386(7) . . no
C75 C93 1.477(6) . . no
C76 C77 1.429(9) . . no
C76 C81 1.413(7) . . no
C76 C85 1.500(9) . . no
C77 C78 1.428(7) . . no
C77 C84 1.501(8) . . no
C78 C79 1.421(6) . . no
C78 C83 1.494(6) . . no
C79 C80 1.506(6) . . no
C79 C81 1.436(6) . . no
C81 C82 1.508(7) . . no
C86 C87 1.484(6) . . no
C87 C88 1.399(6) . . no
C87 C92 1.406(6) . . no
C88 C89 1.390(6) . . no
C89 C90 1.377(6) . . no
C90 C91 1.384(6) . . no
C91 C92 1.387(6) . . no
C93 C94 1.396(6) . . no
C93 C98 1.389(6) . . no
C94 C95 1.392(6) . . no
C95 C96 1.375(8) . . no
C96 C97 1.381(8) . . no
C97 C98 1.387(6) . . no
C99 C100 1.396(6) . . no
C99 C104 1.385(6) . . no
C100 C101 1.384(6) . . no
C101 C102 1.393(7) . . no
C102 C103 1.368(7) . . no
C103 C104 1.384(6) . . no
C105 C106 1.463(6) . . no
C105 C112 1.288(6) . . no
C106 C107 1.399(6) . . no
C106 C111 1.387(6) . . no
C107 C108 1.393(6) . . no
C108 C109 1.382(8) . . no
C109 C110 1.375(8) . . no
C110 C111 1.401(7) . . no
C112 C113 1.457(6) . . no
C113 C114 1.398(6) . . no
C113 C118 1.392(6) . . no
C114 C115 1.382(6) . . no
C115 C116 1.385(6) . . no
C116 C117 1.387(7) . . no
C117 C118 1.388(6) . . no
C70 H70 0.9500 . . no
C71 H71 0.9500 . . no
C72 H72 0.9500 . . no
C73 H73 0.9500 . . no
C74 H74 0.9500 . . no
C80 H80A 0.9800 . . no
C80 H80B 0.9800 . . no
C80 H80C 0.9800 . . no
C82 H82A 0.9800 . . no
C82 H82B 0.9800 . . no
C82 H82C 0.9800 . . no
C83 H83A 0.9800 . . no
C83 H83B 0.9800 . . no
C83 H83C 0.9800 . . no
C84 H84A 0.9800 . . no
C84 H84B 0.9800 . . no
C84 H84C 0.9800 . . no
C85 H85A 0.9800 . . no
C85 H85B 0.9800 . . no
C85 H85C 0.9800 . . no
C88 H88 0.9500 . . no
C89 H89 0.9500 . . no
C90 H90 0.9500 . . no
C91 H91 0.9500 . . no
C92 H92 0.9500 . . no
C94 H94 0.9500 . . no
C95 H95 0.9500 . . no
C96 H96 0.9500 . . no
C97 H97 0.9500 . . no
C98 H98 0.9500 . . no
C100 H100 0.9500 . . no
C101 H101 0.9500 . . no
C102 H102 0.9500 . . no
C103 H103 0.9500 . . no
C104 H104 0.9500 . . no
C107 H107 0.9500 . . no
C108 H108 0.9500 . . no
C109 H109 0.9500 . . no
C110 H110 0.9500 . . no
C111 H111 0.9500 . . no
C114 H114 0.9500 . . no
C115 H115 0.9500 . . no
C116 H116 0.9500 . . no
C117 H117 0.9500 . . no
C118 H118 0.9500 . . no
C53 C54 1.387(7) . . no
C53 C63 1.385(7) . . no
C54 C55 1.374(6) . . no
C55 C56 1.402(6) . . no
C56 C57 1.432(6) . . no
C56 C64 1.387(6) . . no
C57 C58 1.200(6) . . no
C58 C59 1.432(6) . . no
C59 C60 1.400(6) . . no
C59 C66 1.396(6) . . no
C60 C61 1.384(6) . . no
C61 C62 1.384(6) . . no
C62 C65 1.385(6) . . no
C63 C64 1.378(6) . . no
C65 C66 1.388(6) . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C55 H55 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
C65 H65 0.9500 . . no
C66 H66 0.9500 . . 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 Ni1 C1 125.59(14) . . . yes
Al1 Ni1 C8 130.94(14) . . . yes
Al1 Ni1 C15 49.26(12) . . . yes
Al1 Ni1 C16 73.81(13) . . . yes
Al1 Ni1 C17 72.88(13) . . . yes
Al1 Ni1 C18 49.19(9) . . . yes
C1 Ni1 C8 39.78(18) . . . yes
C1 Ni1 C15 153.90(18) . . . yes
C1 Ni1 C16 160.54(19) . . . yes
C1 Ni1 C17 135.26(18) . . . yes
C1 Ni1 C18 118.16(17) . . . yes
C8 Ni1 C15 119.38(18) . . . yes
C8 Ni1 C16 131.02(18) . . . yes
C8 Ni1 C17 155.82(19) . . . yes
C8 Ni1 C18 157.05(17) . . . yes
C15 Ni1 C16 38.56(17) . . . yes
C15 Ni1 C17 70.60(17) . . . yes
C15 Ni1 C18 78.96(16) . . . yes
C16 Ni1 C17 42.45(17) . . . yes
C16 Ni1 C18 71.84(16) . . . yes
C17 Ni1 C18 38.53(15) . . . yes
C67 Ni2 C112 131.15(17) . . . yes
C68 Ni2 C75 38.08(17) . . . yes
C68 Ni2 C86 70.06(17) . . . yes
C68 Ni2 C105 137.67(18) . . . yes
C68 Ni2 C112 158.06(19) . . . yes
Al2 Ni2 C67 73.71(10) . . . yes
Al2 Ni2 C68 72.68(13) . . . yes
Al2 Ni2 C75 49.45(12) . . . yes
Al2 Ni2 C86 49.63(11) . . . yes
Al2 Ni2 C105 123.05(14) . . . yes
Al2 Ni2 C112 128.56(15) . . . yes
C67 Ni2 C68 41.71(16) . . . yes
C67 Ni2 C75 71.03(16) . . . yes
C67 Ni2 C86 38.40(15) . . . yes
C67 Ni2 C105 163.25(17) . . . yes
C75 Ni2 C112 157.81(18) . . . yes
C86 Ni2 C105 151.68(18) . . . yes
C86 Ni2 C112 117.42(17) . . . yes
C105 Ni2 C112 40.55(18) . . . yes
C75 Ni2 C86 78.94(16) . . . yes
C75 Ni2 C105 118.47(17) . . . yes
Ni1 Al1 C28 138.46(13) . . . yes
Ni1 Al1 C15 54.64(12) . . . yes
Ni1 Al1 C18 54.83(13) . . . yes
Ni1 Al1 C25 141.70(12) . . . yes
Ni1 Al1 C26 174.87(13) . . . yes
C28 Al1 C31 62.31(16) . . . yes
C29 Al1 C31 37.89(16) . . . yes
C15 Al1 C31 147.68(19) . . . yes
C18 Al1 C25 105.37(17) . . . yes
C18 Al1 C26 129.58(18) . . . yes
C18 Al1 C28 166.23(18) . . . yes
C18 Al1 C29 144.72(17) . . . yes
C18 Al1 C31 111.78(16) . . . yes
C25 Al1 C26 37.86(15) . . . yes
C25 Al1 C28 62.05(16) . . . yes
Ni1 Al1 C29 112.56(13) . . . yes
Ni1 Al1 C31 113.74(13) . . . yes
C15 Al1 C18 86.55(17) . . . yes
C15 Al1 C25 163.56(17) . . . yes
C15 Al1 C26 125.70(17) . . . yes
C15 Al1 C28 104.74(17) . . . yes
C15 Al1 C29 113.64(18) . . . yes
C26 Al1 C28 36.94(16) . . . yes
C25 Al1 C29 62.52(17) . . . yes
C25 Al1 C31 37.35(16) . . . yes
C28 Al1 C29 36.81(15) . . . yes
C26 Al1 C29 62.35(17) . . . yes
C26 Al1 C31 62.99(16) . . . yes
Ni2 Al2 C77 175.38(15) . . . yes
C75 Al2 C78 164.85(18) . . . yes
Ni2 Al2 C78 139.04(12) . . . yes
Ni2 Al2 C79 113.23(12) . . . yes
Ni2 Al2 C81 114.43(13) . . . yes
Ni2 Al2 C86 54.85(13) . . . yes
C75 Al2 C76 104.16(18) . . . yes
C75 Al2 C77 128.1(2) . . . yes
Ni2 Al2 C75 55.66(13) . . . yes
Ni2 Al2 C76 141.82(16) . . . yes
C76 Al2 C86 163.3(2) . . . yes
C77 Al2 C78 36.99(18) . . . yes
C77 Al2 C79 62.16(18) . . . yes
C77 Al2 C81 62.37(19) . . . yes
C77 Al2 C86 125.9(2) . . . yes
C78 Al2 C79 36.71(16) . . . yes
C78 Al2 C81 61.98(16) . . . yes
C78 Al2 C86 105.43(17) . . . yes
C75 Al2 C79 144.95(18) . . . yes
C75 Al2 C81 111.60(18) . . . yes
C75 Al2 C86 86.70(18) . . . yes
C76 Al2 C77 37.5(2) . . . yes
C76 Al2 C78 62.05(17) . . . yes
C76 Al2 C79 62.63(17) . . . yes
C76 Al2 C81 37.27(18) . . . yes
C81 Al2 C86 149.08(18) . . . yes
C79 Al2 C81 37.81(15) . . . yes
C79 Al2 C86 114.84(17) . . . yes
Ni1 C1 C2 142.7(3) . . . yes
Ni1 C1 C8 69.2(3) . . . yes
C2 C1 C8 148.1(4) . . . no
C1 C2 C7 120.6(4) . . . no
C1 C2 C3 120.9(4) . . . no
C3 C2 C7 118.5(4) . . . no
C2 C3 C4 119.9(4) . . . no
C3 C4 C5 120.6(5) . . . no
C4 C5 C6 119.9(4) . . . no
C5 C6 C7 120.6(5) . . . no
C2 C7 C6 120.6(4) . . . no
Ni1 C8 C1 71.0(3) . . . yes
Ni1 C8 C9 144.6(3) . . . yes
C1 C8 C9 144.2(4) . . . no
C8 C9 C10 120.5(4) . . . no
C8 C9 C14 120.6(4) . . . no
C10 C9 C14 118.9(4) . . . no
C9 C10 C11 120.4(4) . . . no
C10 C11 C12 119.8(4) . . . no
C11 C12 C13 120.0(5) . . . no
C12 C13 C14 120.2(4) . . . no
C9 C14 C13 120.7(4) . . . no
Ni1 C15 Al1 76.10(14) . . . yes
Al1 C15 C16 110.4(3) . . . yes
Al1 C15 C47 123.4(3) . . . yes
C16 C15 C47 126.0(4) . . . no
Ni1 C15 C16 67.5(2) . . . yes
Ni1 C15 C47 127.9(3) . . . yes
Ni1 C16 C15 73.9(2) . . . yes
C15 C16 C17 115.4(4) . . . no
Ni1 C16 C17 69.7(2) . . . yes
Ni1 C16 C41 120.8(3) . . . yes
C17 C16 C41 118.7(4) . . . no
C15 C16 C41 125.7(4) . . . no
Ni1 C17 C18 73.2(3) . . . yes
Ni1 C17 C16 67.9(2) . . . yes
C16 C17 C35 120.1(4) . . . no
Ni1 C17 C35 126.1(3) . . . yes
C16 C17 C18 116.8(4) . . . no
C18 C17 C35 123.0(4) . . . no
Ni1 C18 C17 68.3(3) . . . yes
Ni1 C18 C19 131.2(3) . . . yes
Al1 C18 C17 109.0(3) . . . yes
Al1 C18 C19 127.9(2) . . . yes
C17 C18 C19 121.9(3) . . . no
Ni1 C18 Al1 75.99(15) . . . yes
C18 C19 C20 121.8(4) . . . no
C20 C19 C24 117.8(4) . . . no
C18 C19 C24 120.2(4) . . . no
C19 C20 C21 121.4(4) . . . no
C20 C21 C22 120.2(4) . . . no
C21 C22 C23 119.1(4) . . . no
C22 C23 C24 120.3(4) . . . no
C19 C24 C23 121.1(4) . . . no
C26 C25 C31 107.9(4) . . . no
C26 C25 C34 124.9(4) . . . no
C31 C25 C34 127.2(4) . . . no
Al1 C25 C34 125.6(3) . . . yes
Al1 C25 C26 70.8(3) . . . yes
Al1 C25 C31 70.7(3) . . . yes
Al1 C26 C25 71.3(3) . . . yes
Al1 C26 C27 123.9(3) . . . yes
Al1 C26 C28 74.0(3) . . . yes
C25 C26 C27 126.2(4) . . . no
C25 C26 C28 108.2(4) . . . no
C27 C26 C28 125.4(4) . . . no
Al1 C28 C29 69.9(3) . . . yes
C26 C28 C33 125.1(4) . . . no
Al1 C28 C33 129.2(3) . . . yes
C26 C28 C29 107.8(4) . . . no
Al1 C28 C26 69.0(3) . . . yes
C29 C28 C33 127.1(4) . . . no
Al1 C29 C28 73.3(3) . . . yes
Al1 C29 C30 126.1(3) . . . yes
Al1 C29 C31 69.8(3) . . . yes
C28 C29 C30 128.0(4) . . . no
C28 C29 C31 108.0(4) . . . no
C30 C29 C31 123.8(4) . . . no
Al1 C31 C25 72.0(3) . . . yes
Al1 C31 C29 72.3(3) . . . yes
Al1 C31 C32 123.2(3) . . . yes
C25 C31 C29 108.0(4) . . . no
C25 C31 C32 127.9(4) . . . no
C29 C31 C32 124.1(4) . . . no
C17 C35 C36 120.5(4) . . . no
C17 C35 C40 120.7(4) . . . no
C36 C35 C40 118.8(4) . . . no
C35 C36 C37 119.7(6) . . . no
C36 C37 C38 121.0(6) . . . no
C37 C38 C39 119.6(5) . . . no
C38 C39 C40 120.9(5) . . . no
C35 C40 C39 120.0(4) . . . no
C16 C41 C46 120.3(4) . . . no
C42 C41 C46 118.3(4) . . . no
C16 C41 C42 121.4(4) . . . no
C41 C42 C43 120.3(4) . . . no
C42 C43 C44 121.0(4) . . . no
C43 C44 C45 119.0(4) . . . no
C44 C45 C46 120.6(4) . . . no
C41 C46 C45 120.9(4) . . . no
C15 C47 C48 120.4(4) . . . no
C15 C47 C52 121.2(4) . . . no
C48 C47 C52 117.8(4) . . . no
C47 C48 C49 121.3(4) . . . no
C48 C49 C50 120.6(4) . . . no
C49 C50 C51 119.2(4) . . . no
C50 C51 C52 120.4(4) . . . no
C47 C52 C51 120.8(4) . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C2 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C12 C11 H11 120.00 . . . no
C10 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C9 C14 H14 120.00 . . . no
C13 C14 H14 120.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C22 C21 H21 120.00 . . . no
C20 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 119.00 . . . no
C19 C24 H24 119.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 110.00 . . . no
C26 C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
C29 C30 H30A 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 110.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C28 C33 H33C 109.00 . . . no
C28 C33 H33A 109.00 . . . no
C28 C33 H33B 110.00 . . . no
H33B C33 H33C 110.00 . . . no
H33A C33 H33B 110.00 . . . no
H33A C33 H33C 109.00 . . . no
C25 C34 H34A 110.00 . . . no
H34A C34 H34B 109.00 . . . no
C25 C34 H34B 109.00 . . . no
C25 C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
H34A C34 H34C 109.00 . . . no
C37 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 119.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C40 C39 H39 120.00 . . . no
C38 C39 H39 119.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C43 C42 H42 120.00 . . . no
C41 C42 H42 120.00 . . . no
C42 C43 H43 119.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C45 C46 H46 120.00 . . . no
C41 C46 H46 120.00 . . . no
C47 C48 H48 119.00 . . . no
C49 C48 H48 119.00 . . . no
C48 C49 H49 120.00 . . . no
C50 C49 H49 120.00 . . . no
C51 C50 H50 120.00 . . . no
C49 C50 H50 120.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C47 C52 H52 120.00 . . . no
C51 C52 H52 120.00 . . . no
Ni2 C67 C68 70.6(2) . . . yes
Ni2 C67 C86 73.8(2) . . . yes
Ni2 C67 C99 119.8(3) . . . yes
C68 C67 C86 116.2(3) . . . no
C68 C67 C99 117.2(3) . . . no
C86 C67 C99 126.3(4) . . . no
Ni2 C68 C67 67.7(2) . . . yes
Ni2 C68 C69 129.4(3) . . . yes
Ni2 C68 C75 73.4(3) . . . yes
C67 C68 C69 120.6(3) . . . no
C67 C68 C75 117.3(4) . . . no
C69 C68 C75 122.1(4) . . . no
C68 C69 C70 119.1(4) . . . no
C68 C69 C74 121.9(4) . . . no
C70 C69 C74 118.7(4) . . . no
C69 C70 C71 120.7(4) . . . no
C70 C71 C72 120.0(5) . . . no
C71 C72 C73 119.3(4) . . . no
C72 C73 C74 120.7(5) . . . no
C69 C74 C73 120.5(4) . . . no
Ni2 C75 Al2 74.89(15) . . . yes
Ni2 C75 C68 68.5(2) . . . yes
Ni2 C75 C93 130.4(3) . . . yes
Al2 C75 C68 108.4(3) . . . yes
Al2 C75 C93 129.2(3) . . . yes
C68 C75 C93 121.5(4) . . . no
Al2 C76 C77 71.2(3) . . . yes
Al2 C76 C81 70.4(3) . . . yes
Al2 C76 C85 124.0(3) . . . yes
C77 C76 C81 107.3(5) . . . no
C77 C76 C85 125.6(5) . . . no
C81 C76 C85 127.1(5) . . . no
Al2 C77 C76 71.3(3) . . . yes
Al2 C77 C78 73.6(3) . . . yes
Al2 C77 C84 128.0(3) . . . yes
C76 C77 C78 108.6(5) . . . no
C76 C77 C84 125.7(5) . . . no
C78 C77 C84 125.1(5) . . . no
Al2 C78 C77 69.4(3) . . . yes
Al2 C78 C79 69.9(2) . . . yes
Al2 C78 C83 127.8(3) . . . yes
C77 C78 C79 107.7(4) . . . no
C77 C78 C83 124.4(4) . . . no
C79 C78 C83 127.9(4) . . . no
Al2 C79 C78 73.4(2) . . . yes
Al2 C79 C80 127.1(3) . . . yes
Al2 C79 C81 69.8(2) . . . yes
C78 C79 C80 127.8(4) . . . no
C78 C79 C81 107.6(4) . . . no
C80 C79 C81 124.3(4) . . . no
Al2 C81 C76 72.3(3) . . . yes
Al2 C81 C79 72.4(2) . . . yes
Al2 C81 C82 125.3(3) . . . yes
C76 C81 C79 108.8(4) . . . no
C76 C81 C82 127.7(4) . . . no
C79 C81 C82 123.4(4) . . . no
Ni2 C86 Al2 75.51(14) . . . yes
Ni2 C86 C67 67.8(2) . . . yes
Ni2 C86 C87 127.1(3) . . . yes
Al2 C86 C67 109.6(3) . . . yes
Al2 C86 C87 123.9(3) . . . yes
C67 C86 C87 126.3(4) . . . no
C86 C87 C88 121.2(4) . . . no
C86 C87 C92 120.6(4) . . . no
C88 C87 C92 117.5(4) . . . no
C87 C88 C89 121.1(4) . . . no
C88 C89 C90 120.8(4) . . . no
C89 C90 C91 118.8(4) . . . no
C90 C91 C92 121.2(4) . . . no
C87 C92 C91 120.6(4) . . . no
C75 C93 C94 120.9(4) . . . no
C75 C93 C98 121.3(4) . . . no
C94 C93 C98 117.8(4) . . . no
C93 C94 C95 120.6(4) . . . no
C94 C95 C96 120.5(5) . . . no
C95 C96 C97 119.6(4) . . . no
C96 C97 C98 120.0(5) . . . no
C93 C98 C97 121.4(4) . . . no
C67 C99 C100 119.2(4) . . . no
C67 C99 C104 122.5(4) . . . no
C100 C99 C104 118.1(4) . . . no
C99 C100 C101 121.1(4) . . . no
C100 C101 C102 119.6(4) . . . no
C101 C102 C103 119.5(4) . . . no
C102 C103 C104 120.9(4) . . . no
C99 C104 C103 120.7(4) . . . no
Ni2 C105 C106 143.8(3) . . . yes
Ni2 C105 C112 68.7(3) . . . yes
C106 C105 C112 147.5(4) . . . no
C105 C106 C107 119.8(4) . . . no
C105 C106 C111 121.1(4) . . . no
C107 C106 C111 119.1(4) . . . no
C106 C107 C108 120.2(4) . . . no
C107 C108 C109 120.4(5) . . . no
C108 C109 C110 119.6(4) . . . no
C109 C110 C111 120.8(5) . . . no
C106 C111 C110 119.9(4) . . . no
Ni2 C112 C105 70.7(3) . . . yes
Ni2 C112 C113 142.6(3) . . . yes
C105 C112 C113 146.3(4) . . . no
C112 C113 C114 120.5(4) . . . no
C112 C113 C118 120.5(4) . . . no
C114 C113 C118 118.8(4) . . . no
C113 C114 C115 120.2(4) . . . no
C114 C115 C116 120.6(4) . . . no
C115 C116 C117 119.8(4) . . . no
C116 C117 C118 119.9(4) . . . no
C113 C118 C117 120.8(4) . . . no
C69 C70 H70 120.00 . . . no
C71 C70 H70 120.00 . . . no
C70 C71 H71 120.00 . . . no
C72 C71 H71 120.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 120.00 . . . no
C72 C73 H73 120.00 . . . no
C74 C73 H73 120.00 . . . no
C69 C74 H74 120.00 . . . no
C73 C74 H74 120.00 . . . no
C79 C80 H80A 109.00 . . . no
C79 C80 H80B 110.00 . . . no
C79 C80 H80C 109.00 . . . no
H80A C80 H80B 109.00 . . . no
H80A C80 H80C 109.00 . . . no
H80B C80 H80C 110.00 . . . no
C81 C82 H82A 109.00 . . . no
C81 C82 H82B 110.00 . . . no
C81 C82 H82C 109.00 . . . no
H82A C82 H82B 109.00 . . . no
H82A C82 H82C 109.00 . . . no
H82B C82 H82C 109.00 . . . no
C78 C83 H83A 110.00 . . . no
C78 C83 H83B 109.00 . . . no
C78 C83 H83C 110.00 . . . no
H83A C83 H83B 109.00 . . . no
H83A C83 H83C 109.00 . . . no
H83B C83 H83C 109.00 . . . no
C77 C84 H84A 109.00 . . . no
C77 C84 H84B 109.00 . . . no
C77 C84 H84C 109.00 . . . no
H84A C84 H84B 110.00 . . . no
H84A C84 H84C 109.00 . . . no
H84B C84 H84C 109.00 . . . no
C76 C85 H85A 109.00 . . . no
C76 C85 H85B 109.00 . . . no
C76 C85 H85C 110.00 . . . no
H85A C85 H85B 109.00 . . . no
H85A C85 H85C 109.00 . . . no
H85B C85 H85C 110.00 . . . no
C87 C88 H88 119.00 . . . no
C89 C88 H88 119.00 . . . no
C88 C89 H89 120.00 . . . no
C90 C89 H89 120.00 . . . no
C89 C90 H90 121.00 . . . no
C91 C90 H90 121.00 . . . no
C90 C91 H91 120.00 . . . no
C92 C91 H91 119.00 . . . no
C87 C92 H92 120.00 . . . no
C91 C92 H92 120.00 . . . no
C93 C94 H94 120.00 . . . no
C95 C94 H94 120.00 . . . no
C94 C95 H95 120.00 . . . no
C96 C95 H95 120.00 . . . no
C95 C96 H96 120.00 . . . no
C97 C96 H96 120.00 . . . no
C96 C97 H97 120.00 . . . no
C98 C97 H97 120.00 . . . no
C93 C98 H98 119.00 . . . no
C97 C98 H98 119.00 . . . no
C99 C100 H100 119.00 . . . no
C101 C100 H100 119.00 . . . no
C100 C101 H101 120.00 . . . no
C102 C101 H101 120.00 . . . no
C101 C102 H102 120.00 . . . no
C103 C102 H102 120.00 . . . no
C102 C103 H103 120.00 . . . no
C104 C103 H103 120.00 . . . no
C99 C104 H104 120.00 . . . no
C103 C104 H104 120.00 . . . no
C106 C107 H107 120.00 . . . no
C108 C107 H107 120.00 . . . no
C107 C108 H108 120.00 . . . no
C109 C108 H108 120.00 . . . no
C108 C109 H109 120.00 . . . no
C110 C109 H109 120.00 . . . no
C109 C110 H110 120.00 . . . no
C111 C110 H110 120.00 . . . no
C106 C111 H111 120.00 . . . no
C110 C111 H111 120.00 . . . no
C113 C114 H114 120.00 . . . no
C115 C114 H114 120.00 . . . no
C114 C115 H115 120.00 . . . no
C116 C115 H115 120.00 . . . no
C115 C116 H116 120.00 . . . no
C117 C116 H116 120.00 . . . no
C116 C117 H117 120.00 . . . no
C118 C117 H117 120.00 . . . no
C113 C118 H118 120.00 . . . no
C117 C118 H118 120.00 . . . no
C54 C53 C63 119.6(4) . . . no
C53 C54 C55 120.3(4) . . . no
C54 C55 C56 120.4(4) . . . no
C55 C56 C57 121.0(4) . . . no
C55 C56 C64 118.7(4) . . . no
C57 C56 C64 120.3(4) . . . no
C56 C57 C58 178.3(5) . . . no
C57 C58 C59 176.8(5) . . . no
C58 C59 C60 121.0(4) . . . no
C58 C59 C66 119.8(4) . . . no
C60 C59 C66 119.1(4) . . . no
C59 C60 C61 120.4(4) . . . no
C60 C61 C62 120.0(4) . . . no
C61 C62 C65 120.1(4) . . . no
C53 C63 C64 120.2(4) . . . no
C56 C64 C63 120.8(4) . . . no
C62 C65 C66 120.4(4) . . . no
C59 C66 C65 120.0(4) . . . no
C54 C53 H53 120.00 . . . no
C63 C53 H53 120.00 . . . no
C53 C54 H54 120.00 . . . no
C55 C54 H54 120.00 . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 120.00 . . . no
C62 C61 H61 120.00 . . . no
C61 C62 H62 120.00 . . . no
C65 C62 H62 120.00 . . . no
C53 C63 H63 120.00 . . . no
C64 C63 H63 120.00 . . . no
C56 C64 H64 120.00 . . . no
C63 C64 H64 120.00 . . . no
C62 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C59 C66 H66 120.00 . . . no
C65 C66 H66 120.00 . . . 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
C1 Ni1 Al1 C15 147.3(2) . . . . no
C1 Ni1 Al1 C18 -98.6(2) . . . . no
C1 Ni1 Al1 C25 -30.2(3) . . . . no
C1 Ni1 Al1 C28 76.5(2) . . . . no
C1 Ni1 Al1 C29 43.5(2) . . . . no
C1 Ni1 Al1 C31 2.2(2) . . . . no
C8 Ni1 Al1 C15 96.3(2) . . . . no
C8 Ni1 Al1 C18 -149.5(2) . . . . no
C8 Ni1 Al1 C25 -81.2(3) . . . . no
C8 Ni1 Al1 C28 25.6(3) . . . . no
C8 Ni1 Al1 C29 -7.4(2) . . . . no
C8 Ni1 Al1 C31 -48.8(2) . . . . no
C15 Ni1 Al1 C18 114.2(2) . . . . no
C15 Ni1 Al1 C25 -177.5(3) . . . . no
C15 Ni1 Al1 C28 -70.7(2) . . . . no
C15 Ni1 Al1 C29 -103.7(2) . . . . no
C15 Ni1 Al1 C31 -145.1(2) . . . . no
C16 Ni1 Al1 C15 -34.5(2) . . . . no
C16 Ni1 Al1 C18 79.75(18) . . . . no
C16 Ni1 Al1 C25 148.1(2) . . . . no
C16 Ni1 Al1 C28 -105.2(2) . . . . no
C16 Ni1 Al1 C29 -138.19(18) . . . . no
C16 Ni1 Al1 C31 -179.53(19) . . . . no
C17 Ni1 Al1 C15 -78.9(2) . . . . no
C17 Ni1 Al1 C18 35.35(18) . . . . no
C17 Ni1 Al1 C25 103.7(2) . . . . no
C17 Ni1 Al1 C28 -149.6(2) . . . . no
C17 Ni1 Al1 C29 177.41(18) . . . . no
C17 Ni1 Al1 C31 136.07(18) . . . . no
C18 Ni1 Al1 C15 -114.2(2) . . . . no
C18 Ni1 Al1 C25 68.3(2) . . . . no
C18 Ni1 Al1 C28 175.1(2) . . . . no
C18 Ni1 Al1 C29 142.06(19) . . . . no
C18 Ni1 Al1 C31 100.72(19) . . . . no
Al1 Ni1 C1 C2 65.9(6) . . . . no
Al1 Ni1 C1 C8 -113.6(3) . . . . no
C8 Ni1 C1 C2 179.4(7) . . . . no
C15 Ni1 C1 C2 134.6(5) . . . . no
C15 Ni1 C1 C8 -44.9(5) . . . . no
C17 Ni1 C1 C2 -36.2(7) . . . . no
C17 Ni1 C1 C8 144.4(3) . . . . no
C18 Ni1 C1 C2 7.8(6) . . . . no
C18 Ni1 C1 C8 -171.7(3) . . . . no
Al1 Ni1 C8 C1 99.3(3) . . . . no
Al1 Ni1 C8 C9 -85.7(6) . . . . no
C1 Ni1 C8 C9 175.0(8) . . . . no
C15 Ni1 C8 C1 159.1(3) . . . . no
C15 Ni1 C8 C9 -25.9(7) . . . . no
C16 Ni1 C8 C1 -155.3(3) . . . . no
C16 Ni1 C8 C9 19.7(7) . . . . no
C17 Ni1 C8 C1 -92.0(5) . . . . no
C17 Ni1 C8 C9 82.9(7) . . . . no
C18 Ni1 C8 C1 19.2(6) . . . . no
C18 Ni1 C8 C9 -165.9(4) . . . . no
Al1 Ni1 C15 C16 -119.4(3) . . . . no
Al1 Ni1 C15 C47 121.7(4) . . . . no
C1 Ni1 C15 Al1 -89.3(4) . . . . no
C1 Ni1 C15 C16 151.3(4) . . . . no
C1 Ni1 C15 C47 32.4(6) . . . . no
C8 Ni1 C15 Al1 -120.50(19) . . . . no
C8 Ni1 C15 C16 120.1(3) . . . . no
C8 Ni1 C15 C47 1.2(4) . . . . no
C16 Ni1 C15 Al1 119.4(3) . . . . no
C16 Ni1 C15 C47 -118.9(5) . . . . no
C17 Ni1 C15 Al1 83.77(17) . . . . no
C17 Ni1 C15 C16 -35.6(3) . . . . no
C17 Ni1 C15 C47 -154.5(4) . . . . no
C18 Ni1 C15 Al1 44.70(13) . . . . no
C18 Ni1 C15 C16 -74.7(3) . . . . no
C18 Ni1 C15 C47 166.4(4) . . . . no
Al1 Ni1 C16 C15 43.5(2) . . . . no
Al1 Ni1 C16 C17 -82.1(2) . . . . no
Al1 Ni1 C16 C41 165.8(4) . . . . no
C8 Ni1 C16 C15 -87.2(3) . . . . no
C8 Ni1 C16 C17 147.2(3) . . . . no
C8 Ni1 C16 C41 35.2(5) . . . . no
C15 Ni1 C16 C17 -125.6(4) . . . . no
C15 Ni1 C16 C41 122.4(5) . . . . no
C17 Ni1 C16 C15 125.6(4) . . . . no
C17 Ni1 C16 C41 -112.0(4) . . . . no
C18 Ni1 C16 C15 95.1(3) . . . . no
C18 Ni1 C16 C17 -30.5(2) . . . . no
C18 Ni1 C16 C41 -142.6(4) . . . . no
Al1 Ni1 C17 C16 84.5(2) . . . . no
Al1 Ni1 C17 C18 -44.7(2) . . . . no
Al1 Ni1 C17 C35 -163.6(4) . . . . no
C1 Ni1 C17 C16 -151.8(3) . . . . no
C1 Ni1 C17 C18 79.0(3) . . . . no
C1 Ni1 C17 C35 -40.0(5) . . . . no
C8 Ni1 C17 C16 -86.5(5) . . . . no
C8 Ni1 C17 C18 144.3(4) . . . . no
C8 Ni1 C17 C35 25.4(6) . . . . no
C15 Ni1 C17 C16 32.5(2) . . . . no
C15 Ni1 C17 C18 -96.7(3) . . . . no
C15 Ni1 C17 C35 144.4(4) . . . . no
C16 Ni1 C17 C18 -129.2(4) . . . . no
C16 Ni1 C17 C35 111.9(5) . . . . no
C18 Ni1 C17 C16 129.2(4) . . . . no
C18 Ni1 C17 C35 -118.9(5) . . . . no
Al1 Ni1 C18 C17 117.4(3) . . . . no
Al1 Ni1 C18 C19 -128.5(3) . . . . no
C1 Ni1 C18 Al1 114.20(18) . . . . no
C1 Ni1 C18 C17 -128.4(3) . . . . no
C1 Ni1 C18 C19 -14.3(4) . . . . no
C8 Ni1 C18 Al1 100.4(4) . . . . no
C8 Ni1 C18 C17 -142.2(4) . . . . no
C8 Ni1 C18 C19 -28.1(6) . . . . no
C15 Ni1 C18 Al1 -44.76(15) . . . . no
C15 Ni1 C18 C17 72.7(3) . . . . no
C15 Ni1 C18 C19 -173.3(3) . . . . no
C16 Ni1 C18 Al1 -84.00(16) . . . . no
C16 Ni1 C18 C17 33.4(3) . . . . no
C16 Ni1 C18 C19 147.5(3) . . . . no
C17 Ni1 C18 Al1 -117.4(3) . . . . no
C17 Ni1 C18 C19 114.1(4) . . . . no
C67 Ni2 C68 C75 -129.8(4) . . . . no
C75 Ni2 C68 C67 129.8(4) . . . . no
C75 Ni2 C68 C69 -118.2(5) . . . . no
C86 Ni2 C68 C67 32.2(2) . . . . no
C86 Ni2 C68 C69 144.2(4) . . . . no
C86 Ni2 C68 C75 -97.6(3) . . . . no
C105 Ni2 C68 C67 -154.9(3) . . . . no
C105 Ni2 C68 C69 -42.9(5) . . . . no
C105 Ni2 C68 C75 75.3(4) . . . . no
C112 Ni2 C68 C67 -82.0(5) . . . . no
C112 Ni2 C68 C69 29.9(7) . . . . no
C112 Ni2 C68 C75 148.2(4) . . . . no
C67 Ni2 Al2 C75 78.72(19) . . . . no
C67 Ni2 Al2 C76 145.8(2) . . . . no
C67 Ni2 Al2 C78 -106.3(2) . . . . no
C67 Ni2 Al2 C79 -139.49(17) . . . . no
C67 Ni2 Al2 C81 179.05(17) . . . . no
C67 Ni2 Al2 C86 -34.60(19) . . . . no
C68 Ni2 Al2 C75 35.08(19) . . . . no
C68 Ni2 Al2 C76 102.1(2) . . . . no
C68 Ni2 Al2 C78 -149.9(2) . . . . no
C68 Ni2 Al2 C79 176.86(18) . . . . no
C68 Ni2 Al2 C81 135.40(18) . . . . no
C68 Ni2 Al2 C86 -78.3(2) . . . . no
C75 Ni2 Al2 C76 67.1(3) . . . . no
C75 Ni2 Al2 C78 175.0(2) . . . . no
C75 Ni2 Al2 C79 141.8(2) . . . . no
C75 Ni2 Al2 C81 100.3(2) . . . . no
C75 Ni2 Al2 C86 -113.3(2) . . . . no
C86 Ni2 Al2 C75 113.3(2) . . . . no
C86 Ni2 Al2 C76 -179.6(3) . . . . no
C86 Ni2 Al2 C78 -71.7(2) . . . . no
C86 Ni2 Al2 C79 -104.9(2) . . . . no
C86 Ni2 Al2 C81 -146.4(2) . . . . no
C105 Ni2 Al2 C75 -101.1(2) . . . . no
C105 Ni2 Al2 C76 -34.0(3) . . . . no
C105 Ni2 Al2 C78 74.0(2) . . . . no
C105 Ni2 Al2 C79 40.7(2) . . . . no
C105 Ni2 Al2 C81 -0.7(2) . . . . no
C105 Ni2 Al2 C86 145.6(2) . . . . no
C112 Ni2 Al2 C75 -151.2(2) . . . . no
C112 Ni2 Al2 C76 -84.1(3) . . . . no
C112 Ni2 Al2 C78 23.8(3) . . . . no
C112 Ni2 Al2 C79 -9.4(2) . . . . no
C112 Ni2 Al2 C81 -50.9(2) . . . . no
C112 Ni2 Al2 C86 95.5(2) . . . . no
Al2 Ni2 C67 C68 -82.1(2) . . . . no
Al2 Ni2 C67 C86 44.2(2) . . . . no
Al2 Ni2 C67 C99 167.1(3) . . . . no
C68 Ni2 C67 C86 126.2(3) . . . . no
C68 Ni2 C67 C99 -110.9(4) . . . . no
C75 Ni2 C67 C68 -30.1(2) . . . . no
C75 Ni2 C67 C86 96.1(3) . . . . no
C75 Ni2 C67 C99 -140.9(3) . . . . no
C86 Ni2 C67 C68 -126.2(3) . . . . no
C86 Ni2 C67 C99 122.9(4) . . . . no
C112 Ni2 C67 C68 150.6(3) . . . . no
C112 Ni2 C67 C86 -83.2(3) . . . . no
C112 Ni2 C67 C99 39.7(4) . . . . no
Al2 Ni2 C68 C67 84.7(2) . . . . no
Al2 Ni2 C68 C69 -163.3(4) . . . . no
Al2 Ni2 C68 C75 -45.1(2) . . . . no
C67 Ni2 C68 C69 112.0(4) . . . . no
C105 Ni2 C112 C113 173.2(7) . . . . no
C68 Ni2 C86 Al2 83.84(16) . . . . no
C68 Ni2 C86 C67 -34.8(2) . . . . no
C68 Ni2 C86 C87 -154.4(4) . . . . no
C75 Ni2 C86 Al2 45.32(15) . . . . no
C75 Ni2 C86 C67 -73.4(3) . . . . no
C75 Ni2 C86 C87 167.1(4) . . . . no
C105 Ni2 C86 Al2 -86.1(4) . . . . no
C105 Ni2 C86 C67 155.3(4) . . . . no
C105 Ni2 C86 C87 35.7(6) . . . . no
C112 Ni2 C86 Al2 -118.73(18) . . . . no
C112 Ni2 C86 C67 122.6(3) . . . . no
Al2 Ni2 C75 C68 117.2(3) . . . . no
Al2 Ni2 C75 C93 -129.1(5) . . . . no
C67 Ni2 C75 Al2 -84.47(14) . . . . no
C67 Ni2 C75 C68 32.7(2) . . . . no
C67 Ni2 C75 C93 146.4(4) . . . . no
C68 Ni2 C75 Al2 -117.2(3) . . . . no
C68 Ni2 C75 C93 113.7(5) . . . . no
C86 Ni2 C75 Al2 -45.47(15) . . . . no
C86 Ni2 C75 C68 71.7(3) . . . . no
C86 Ni2 C75 C93 -174.6(4) . . . . no
C105 Ni2 C75 Al2 110.64(19) . . . . no
C105 Ni2 C75 C68 -132.2(3) . . . . no
C105 Ni2 C75 C93 -18.5(5) . . . . no
C112 Ni2 C75 Al2 94.3(5) . . . . no
C112 Ni2 C75 C68 -148.5(5) . . . . no
C112 Ni2 C75 C93 -34.8(7) . . . . no
Al2 Ni2 C86 C67 -118.7(3) . . . . no
Al2 Ni2 C86 C87 121.8(4) . . . . no
C67 Ni2 C86 Al2 118.7(3) . . . . no
C67 Ni2 C86 C87 -119.6(5) . . . . no
C68 Ni2 C105 C112 146.7(3) . . . . no
C75 Ni2 C105 C106 7.7(7) . . . . no
C75 Ni2 C105 C112 -170.6(3) . . . . no
C86 Ni2 C105 C106 130.8(5) . . . . no
C86 Ni2 C105 C112 -47.5(5) . . . . no
C112 Ni2 C105 C106 178.3(8) . . . . no
Al2 Ni2 C112 C105 98.1(3) . . . . no
Al2 Ni2 C112 C113 -88.7(6) . . . . no
C67 Ni2 C112 C105 -159.2(3) . . . . no
C67 Ni2 C112 C113 14.0(7) . . . . no
C68 Ni2 C112 C105 -98.1(5) . . . . no
C112 Ni2 C86 C87 3.1(5) . . . . no
Al2 Ni2 C105 C106 65.7(6) . . . . no
Al2 Ni2 C105 C112 -112.6(3) . . . . no
C68 Ni2 C105 C106 -35.1(7) . . . . no
C86 Ni2 C112 C113 -30.0(6) . . . . no
C68 Ni2 C112 C113 75.1(8) . . . . no
C75 Ni2 C112 C105 22.4(6) . . . . no
C75 Ni2 C112 C113 -164.4(5) . . . . no
C86 Ni2 C112 C105 156.8(3) . . . . no
C18 Al1 C15 C16 10.9(3) . . . . no
C18 Al1 C15 C47 -174.8(4) . . . . no
C18 Al1 C15 Ni1 -48.33(15) . . . . no
C28 Al1 C15 C16 -161.1(3) . . . . no
C28 Al1 C15 C47 13.2(4) . . . . no
C29 Al1 C15 Ni1 101.71(16) . . . . no
C26 Al1 C15 Ni1 173.70(16) . . . . no
C26 Al1 C15 C16 -127.1(3) . . . . no
C26 Al1 C15 C47 47.2(4) . . . . no
C28 Al1 C15 Ni1 139.67(14) . . . . no
Ni1 Al1 C15 C47 -126.5(4) . . . . no
Ni1 Al1 C15 C16 59.2(3) . . . . no
C29 Al1 C26 C28 36.2(2) . . . . no
C31 Al1 C26 C25 -37.1(3) . . . . no
C31 Al1 C26 C27 -158.7(4) . . . . no
C31 Al1 C26 C28 79.1(3) . . . . no
Ni1 Al1 C28 C26 -176.4(2) . . . . no
Ni1 Al1 C28 C29 -57.2(3) . . . . no
Ni1 Al1 C28 C33 64.8(5) . . . . no
C15 Al1 C28 C26 130.9(3) . . . . no
C15 Al1 C28 C29 -109.9(3) . . . . no
C15 Al1 C28 C33 12.1(5) . . . . no
C25 Al1 C28 C26 -38.6(2) . . . . no
C25 Al1 C28 C29 80.6(3) . . . . no
C25 Al1 C28 C33 -157.4(5) . . . . no
C29 Al1 C15 C16 160.9(3) . . . . no
C29 Al1 C15 C47 -24.8(4) . . . . no
C31 Al1 C15 Ni1 78.6(3) . . . . no
C31 Al1 C15 C16 137.8(3) . . . . no
C31 Al1 C15 C47 -48.0(5) . . . . no
Ni1 Al1 C18 C17 -60.7(3) . . . . no
Ni1 Al1 C18 C19 131.7(4) . . . . no
C15 Al1 C18 Ni1 48.18(14) . . . . no
C15 Al1 C18 C17 -12.6(3) . . . . no
C15 Al1 C18 C19 179.9(4) . . . . no
C25 Al1 C18 Ni1 -143.33(14) . . . . no
C25 Al1 C18 C17 155.9(3) . . . . no
C25 Al1 C18 C19 -11.6(4) . . . . no
C26 Al1 C18 Ni1 -176.69(16) . . . . no
C26 Al1 C18 C17 122.6(3) . . . . no
C26 Al1 C18 C19 -45.0(5) . . . . no
C29 Al1 C18 Ni1 -79.4(3) . . . . no
C29 Al1 C18 C17 -140.2(3) . . . . no
C29 Al1 C18 C19 52.3(5) . . . . no
C31 Al1 C18 Ni1 -104.40(16) . . . . no
C31 Al1 C18 C17 -165.1(3) . . . . no
C31 Al1 C18 C19 27.3(4) . . . . no
Ni1 Al1 C25 C26 171.7(2) . . . . no
Ni1 Al1 C25 C31 53.9(3) . . . . no
Ni1 Al1 C25 C34 -68.6(5) . . . . no
C18 Al1 C25 C26 -136.3(3) . . . . no
C18 Al1 C25 C31 105.9(3) . . . . no
C18 Al1 C25 C34 -16.6(4) . . . . no
C26 Al1 C25 C31 -117.8(4) . . . . no
C26 Al1 C25 C34 119.7(5) . . . . no
C28 Al1 C25 C26 37.7(3) . . . . no
C28 Al1 C25 C31 -80.1(3) . . . . no
C28 Al1 C25 C34 157.4(5) . . . . no
C29 Al1 C25 C26 79.5(3) . . . . no
C29 Al1 C25 C31 -38.3(2) . . . . no
C29 Al1 C25 C34 -160.8(5) . . . . no
C31 Al1 C25 C26 117.8(4) . . . . no
C31 Al1 C25 C34 -122.5(5) . . . . no
C15 Al1 C26 C25 179.7(3) . . . . no
C15 Al1 C26 C27 58.0(5) . . . . no
C15 Al1 C26 C28 -64.3(3) . . . . no
C18 Al1 C26 C25 59.8(3) . . . . no
C18 Al1 C26 C27 -61.8(5) . . . . no
C18 Al1 C26 C28 175.9(2) . . . . no
C25 Al1 C26 C27 -121.6(5) . . . . no
C25 Al1 C26 C28 116.1(4) . . . . no
C28 Al1 C26 C25 -116.1(4) . . . . no
C28 Al1 C26 C27 122.3(5) . . . . no
C29 Al1 C26 C25 -79.9(3) . . . . no
C29 Al1 C26 C27 158.5(4) . . . . no
C25 Al1 C29 C31 37.8(2) . . . . no
C26 Al1 C29 C28 -36.3(2) . . . . no
C26 Al1 C29 C30 -161.5(5) . . . . no
C26 Al1 C29 C31 80.7(3) . . . . no
C28 Al1 C29 C30 -125.2(5) . . . . no
C28 Al1 C29 C31 117.0(4) . . . . no
C31 Al1 C29 C28 -117.0(4) . . . . no
C31 Al1 C29 C30 117.8(5) . . . . no
Ni1 Al1 C31 C25 -146.8(2) . . . . no
Ni1 Al1 C31 C29 96.8(2) . . . . no
Ni1 Al1 C31 C32 -22.8(4) . . . . no
C15 Al1 C31 C25 152.4(3) . . . . no
C15 Al1 C31 C29 35.9(4) . . . . no
C26 Al1 C28 C29 119.2(4) . . . . no
C26 Al1 C28 C33 -118.8(5) . . . . no
C29 Al1 C28 C26 -119.2(4) . . . . no
C29 Al1 C28 C33 122.0(5) . . . . no
C31 Al1 C28 C26 -81.1(3) . . . . no
C31 Al1 C28 C29 38.2(3) . . . . no
C31 Al1 C28 C33 160.2(5) . . . . no
Ni1 Al1 C29 C28 142.9(2) . . . . no
Ni1 Al1 C29 C30 17.7(4) . . . . no
Ni1 Al1 C29 C31 -100.1(2) . . . . no
C15 Al1 C29 C28 83.0(3) . . . . no
C15 Al1 C29 C30 -42.2(4) . . . . no
C15 Al1 C29 C31 -160.0(3) . . . . no
C18 Al1 C29 C28 -156.6(3) . . . . no
C18 Al1 C29 C30 78.2(5) . . . . no
C18 Al1 C29 C31 -39.7(4) . . . . no
C25 Al1 C29 C28 -79.2(3) . . . . no
C25 Al1 C29 C30 155.6(5) . . . . no
C18 Al1 C31 C29 156.6(3) . . . . no
C18 Al1 C31 C32 37.1(4) . . . . no
C25 Al1 C31 C29 -116.4(4) . . . . no
C25 Al1 C31 C32 124.0(5) . . . . no
C26 Al1 C31 C25 37.6(2) . . . . no
C26 Al1 C31 C29 -78.9(3) . . . . no
C26 Al1 C31 C32 161.6(4) . . . . no
C28 Al1 C31 C25 79.4(3) . . . . no
C28 Al1 C31 C29 -37.1(2) . . . . no
C28 Al1 C31 C32 -156.6(4) . . . . no
C29 Al1 C31 C25 116.4(4) . . . . no
C29 Al1 C31 C32 -119.6(5) . . . . no
C15 Al1 C31 C32 -83.6(5) . . . . no
C18 Al1 C31 C25 -87.0(3) . . . . no
C81 Al2 C75 C68 -166.3(3) . . . . no
Ni2 Al2 C75 C68 -60.7(3) . . . . no
Ni2 Al2 C75 C93 130.3(4) . . . . no
C76 Al2 C75 Ni2 -144.05(18) . . . . no
C76 Al2 C75 C68 155.2(3) . . . . no
C76 Al2 C75 C93 -13.8(5) . . . . no
C77 Al2 C75 Ni2 -176.7(2) . . . . no
C77 Al2 C75 C68 122.6(3) . . . . no
C77 Al2 C75 C93 -46.4(5) . . . . no
C79 Al2 C75 Ni2 -81.8(3) . . . . no
C79 Al2 C75 C68 -142.6(3) . . . . no
C79 Al2 C75 C93 48.5(6) . . . . no
C81 Al2 C75 Ni2 -105.56(16) . . . . no
C79 Al2 C78 C77 -118.8(4) . . . . no
C79 Al2 C78 C83 122.9(5) . . . . no
C81 Al2 C78 C77 -80.4(3) . . . . no
C81 Al2 C78 C79 38.4(2) . . . . no
C81 Al2 C78 C83 161.4(4) . . . . no
C86 Al2 C78 C77 130.1(3) . . . . no
C86 Al2 C78 C79 -111.0(3) . . . . no
C86 Al2 C78 C83 11.9(4) . . . . no
Ni2 Al2 C79 C78 143.1(2) . . . . no
Ni2 Al2 C79 C80 17.9(4) . . . . no
Ni2 Al2 C79 C81 -100.4(2) . . . . no
C75 Al2 C79 C78 -154.2(3) . . . . no
C75 Al2 C79 C80 80.7(5) . . . . no
C75 Al2 C79 C81 -37.6(4) . . . . no
C76 Al2 C79 C78 -79.1(3) . . . . no
C76 Al2 C79 C80 155.8(4) . . . . no
C76 Al2 C79 C81 37.4(3) . . . . no
C77 Al2 C79 C78 -36.6(3) . . . . no
C77 Al2 C79 C80 -161.7(4) . . . . no
C81 Al2 C75 C93 24.7(5) . . . . no
C86 Al2 C75 Ni2 48.78(15) . . . . no
C86 Al2 C75 C68 -12.0(3) . . . . no
C86 Al2 C75 C93 179.1(4) . . . . no
Ni2 Al2 C76 C77 172.6(3) . . . . no
Ni2 Al2 C76 C81 55.5(3) . . . . no
Ni2 Al2 C76 C85 -66.7(6) . . . . no
C75 Al2 C76 C77 -135.8(3) . . . . no
C75 Al2 C76 C81 107.2(3) . . . . no
C75 Al2 C76 C85 -15.0(5) . . . . no
C77 Al2 C76 C81 -117.0(4) . . . . no
C77 Al2 C76 C85 120.8(6) . . . . no
C78 Al2 C76 C77 37.5(3) . . . . no
C78 Al2 C76 C81 -79.6(3) . . . . no
C78 Al2 C76 C85 158.3(5) . . . . no
C79 Al2 C76 C77 79.1(3) . . . . no
C79 Al2 C76 C81 -37.9(3) . . . . no
C79 Al2 C76 C85 -160.1(5) . . . . no
C81 Al2 C76 C77 117.0(4) . . . . no
C81 Al2 C76 C85 -122.2(6) . . . . no
C75 Al2 C77 C76 59.2(4) . . . . no
C75 Al2 C77 C78 176.0(3) . . . . no
C75 Al2 C77 C84 -62.0(6) . . . . no
C76 Al2 C77 C78 116.8(4) . . . . no
C76 Al2 C77 C84 -121.2(6) . . . . no
C78 Al2 C77 C76 -116.8(4) . . . . no
C78 Al2 C77 C84 122.1(7) . . . . no
C79 Al2 C77 C76 -80.5(3) . . . . no
C79 Al2 C77 C78 36.3(3) . . . . no
C79 Al2 C77 C84 158.4(6) . . . . no
C81 Al2 C77 C76 -37.5(3) . . . . no
C81 Al2 C77 C78 79.3(3) . . . . no
C81 Al2 C77 C84 -158.7(6) . . . . no
C86 Al2 C77 C76 177.8(3) . . . . no
C86 Al2 C77 C78 -65.5(4) . . . . no
C86 Al2 C77 C84 56.6(6) . . . . no
Ni2 Al2 C78 C77 -176.2(3) . . . . no
Ni2 Al2 C78 C79 -57.4(3) . . . . no
Ni2 Al2 C78 C83 65.5(4) . . . . no
C76 Al2 C78 C77 -38.0(3) . . . . no
C76 Al2 C78 C79 80.9(3) . . . . no
C76 Al2 C78 C83 -156.2(4) . . . . no
C77 Al2 C78 C79 118.8(4) . . . . no
C77 Al2 C78 C83 -118.3(5) . . . . no
C75 Al2 C81 C79 157.8(3) . . . . no
C75 Al2 C81 C82 39.0(4) . . . . no
C76 Al2 C81 C79 -117.1(4) . . . . no
C76 Al2 C81 C82 124.1(5) . . . . no
C77 Al2 C81 C76 37.7(3) . . . . no
C77 Al2 C81 C79 -79.3(3) . . . . no
C77 Al2 C81 C82 161.8(4) . . . . no
C78 Al2 C81 C76 79.8(3) . . . . no
C78 Al2 C81 C79 -37.3(2) . . . . no
C78 Al2 C81 C82 -156.1(4) . . . . no
C79 Al2 C81 C76 117.1(4) . . . . no
C79 Al2 C81 C82 -118.8(5) . . . . no
C86 Al2 C81 C76 152.2(4) . . . . no
C86 Al2 C81 C79 35.1(5) . . . . no
C86 Al2 C81 C82 -83.7(5) . . . . no
Ni2 Al2 C86 C67 59.6(3) . . . . no
Ni2 Al2 C86 C87 -125.2(4) . . . . no
C75 Al2 C86 Ni2 -49.42(16) . . . . no
C75 Al2 C86 C67 10.2(3) . . . . no
C77 Al2 C79 C81 79.9(3) . . . . no
C78 Al2 C79 C80 -125.1(5) . . . . no
C78 Al2 C79 C81 116.5(4) . . . . no
C81 Al2 C79 C78 -116.5(4) . . . . no
C81 Al2 C79 C80 118.4(5) . . . . no
C86 Al2 C79 C78 82.5(3) . . . . no
C86 Al2 C79 C80 -42.6(4) . . . . no
C86 Al2 C79 C81 -161.0(3) . . . . no
Ni2 Al2 C81 C76 -146.0(3) . . . . no
Ni2 Al2 C81 C79 97.0(2) . . . . no
Ni2 Al2 C81 C82 -21.9(4) . . . . no
C75 Al2 C81 C76 -85.1(3) . . . . no
C81 Al2 C86 C87 -46.2(6) . . . . no
C78 Al2 C86 Ni2 139.80(14) . . . . no
C78 Al2 C86 C67 -160.6(3) . . . . no
C78 Al2 C86 C87 14.6(4) . . . . no
C75 Al2 C86 C87 -174.6(4) . . . . no
C77 Al2 C86 Ni2 174.40(19) . . . . no
C77 Al2 C86 C67 -126.0(3) . . . . no
C77 Al2 C86 C87 49.2(5) . . . . no
C81 Al2 C86 C67 138.6(4) . . . . no
C79 Al2 C86 C67 161.5(3) . . . . no
C79 Al2 C86 C87 -23.4(4) . . . . no
C79 Al2 C86 Ni2 101.87(17) . . . . no
C81 Al2 C86 Ni2 79.0(4) . . . . no
C8 C1 C2 C3 -110.1(9) . . . . no
C8 C1 C2 C7 70.2(10) . . . . no
Ni1 C1 C2 C7 -108.8(6) . . . . no
Ni1 C1 C2 C3 71.0(7) . . . . no
C2 C1 C8 Ni1 -179.3(8) . . . . no
C2 C1 C8 C9 5.7(14) . . . . no
Ni1 C1 C8 C9 -175.0(8) . . . . no
C1 C2 C7 C6 -179.7(5) . . . . no
C3 C2 C7 C6 0.6(7) . . . . no
C1 C2 C3 C4 178.8(5) . . . . no
C7 C2 C3 C4 -1.5(7) . . . . no
C2 C3 C4 C5 1.8(8) . . . . no
C3 C4 C5 C6 -1.2(8) . . . . no
C4 C5 C6 C7 0.3(8) . . . . no
C5 C6 C7 C2 0.0(8) . . . . no
C1 C8 C9 C10 148.3(7) . . . . no
C1 C8 C9 C14 -28.4(10) . . . . no
Ni1 C8 C9 C10 -23.6(8) . . . . no
Ni1 C8 C9 C14 159.8(5) . . . . no
C8 C9 C14 C13 176.3(4) . . . . no
C10 C9 C14 C13 -0.4(7) . . . . no
C8 C9 C10 C11 -175.6(4) . . . . no
C14 C9 C10 C11 1.1(7) . . . . no
C9 C10 C11 C12 -1.1(7) . . . . no
C10 C11 C12 C13 0.3(7) . . . . no
C11 C12 C13 C14 0.5(7) . . . . no
C12 C13 C14 C9 -0.4(7) . . . . no
Al1 C15 C16 C17 -6.9(5) . . . . no
Al1 C15 C16 C41 178.8(3) . . . . no
C47 C15 C16 C17 179.0(4) . . . . no
C47 C15 C16 C41 4.7(7) . . . . no
C47 C15 C16 Ni1 121.4(4) . . . . no
Ni1 C15 C16 C17 57.6(3) . . . . no
Ni1 C15 C16 C41 -116.7(4) . . . . no
Al1 C15 C16 Ni1 -64.5(2) . . . . no
Al1 C15 C47 C52 -97.0(4) . . . . no
C16 C15 C47 C48 -113.1(5) . . . . no
C16 C15 C47 C52 76.4(6) . . . . no
Al1 C15 C47 C48 73.6(5) . . . . no
Ni1 C15 C47 C48 -25.0(5) . . . . no
Ni1 C15 C47 C52 164.4(3) . . . . no
Ni1 C16 C41 C42 -159.4(3) . . . . no
C41 C16 C17 Ni1 114.8(4) . . . . no
C41 C16 C17 C18 171.1(4) . . . . no
C41 C16 C17 C35 -5.2(6) . . . . no
Ni1 C16 C17 C18 56.2(3) . . . . no
Ni1 C16 C17 C35 -120.0(4) . . . . no
C15 C16 C17 Ni1 -59.9(3) . . . . no
C15 C16 C17 C18 -3.6(6) . . . . no
C15 C16 C17 C35 -179.9(4) . . . . no
C15 C16 C41 C46 113.9(5) . . . . no
C17 C16 C41 C42 118.3(5) . . . . no
C17 C16 C41 C46 -60.2(6) . . . . no
C15 C16 C41 C42 -67.6(6) . . . . no
Ni1 C16 C41 C46 22.1(6) . . . . no
C16 C17 C35 C40 122.3(5) . . . . no
C16 C17 C35 C36 -60.5(6) . . . . no
C35 C17 C18 C19 -3.4(7) . . . . no
Ni1 C17 C35 C36 -143.8(4) . . . . no
Ni1 C17 C35 C40 39.0(6) . . . . no
Ni1 C17 C18 Al1 65.6(2) . . . . no
Ni1 C17 C18 C19 -125.9(4) . . . . no
C16 C17 C18 Ni1 -53.6(3) . . . . no
C16 C17 C18 Al1 12.1(5) . . . . no
C16 C17 C18 C19 -179.5(4) . . . . no
C35 C17 C18 Ni1 122.5(4) . . . . no
C35 C17 C18 Al1 -171.8(3) . . . . no
C18 C17 C35 C36 123.6(5) . . . . no
C18 C17 C35 C40 -53.6(6) . . . . no
C17 C18 C19 C20 120.4(4) . . . . no
Al1 C18 C19 C20 -73.5(5) . . . . no
Al1 C18 C19 C24 101.7(4) . . . . no
Ni1 C18 C19 C20 32.4(5) . . . . no
Ni1 C18 C19 C24 -152.5(3) . . . . no
C17 C18 C19 C24 -64.4(5) . . . . no
C18 C19 C20 C21 174.0(4) . . . . no
C24 C19 C20 C21 -1.3(6) . . . . no
C20 C19 C24 C23 1.9(6) . . . . no
C18 C19 C24 C23 -173.4(4) . . . . no
C19 C20 C21 C22 -0.3(7) . . . . no
C20 C21 C22 C23 1.2(7) . . . . no
C21 C22 C23 C24 -0.5(7) . . . . no
C22 C23 C24 C19 -1.0(7) . . . . no
C26 C25 C31 Al1 -61.4(3) . . . . no
C26 C25 C31 C29 2.3(5) . . . . no
C34 C25 C31 Al1 120.5(5) . . . . no
C34 C25 C31 C29 -175.8(4) . . . . no
C26 C25 C31 C32 -179.9(4) . . . . no
Al1 C25 C26 C27 118.9(5) . . . . no
Al1 C25 C26 C28 -65.3(3) . . . . no
C31 C25 C26 Al1 61.3(3) . . . . no
C31 C25 C26 C27 -179.8(4) . . . . no
C31 C25 C26 C28 -4.0(5) . . . . no
C34 C25 C26 Al1 -120.6(4) . . . . no
C34 C25 C26 C27 -1.7(7) . . . . no
C34 C25 C26 C28 174.1(4) . . . . no
Al1 C25 C31 C29 63.7(3) . . . . no
Al1 C25 C31 C32 -118.5(5) . . . . no
C34 C25 C31 C32 2.0(8) . . . . no
C25 C26 C28 Al1 63.6(3) . . . . no
C25 C26 C28 C33 -172.5(4) . . . . no
C27 C26 C28 Al1 -120.6(5) . . . . no
C25 C26 C28 C29 4.2(5) . . . . no
Al1 C26 C28 C29 -59.4(3) . . . . no
Al1 C26 C28 C33 123.9(4) . . . . no
C27 C26 C28 C29 -180.0(4) . . . . no
C27 C26 C28 C33 3.3(7) . . . . no
C26 C28 C29 Al1 58.8(3) . . . . no
C33 C28 C29 Al1 -124.5(5) . . . . no
C26 C28 C29 C30 -178.1(4) . . . . no
C26 C28 C29 C31 -2.7(5) . . . . no
Al1 C28 C29 C30 123.0(5) . . . . no
Al1 C28 C29 C31 -61.6(3) . . . . no
C33 C28 C29 C31 173.9(4) . . . . no
C33 C28 C29 C30 -1.5(8) . . . . no
Al1 C29 C31 C32 118.6(4) . . . . no
Al1 C29 C31 C25 -63.5(3) . . . . no
C28 C29 C31 C32 -177.6(4) . . . . no
C28 C29 C31 Al1 63.8(3) . . . . no
C28 C29 C31 C25 0.3(5) . . . . no
C30 C29 C31 C32 -2.0(7) . . . . no
C30 C29 C31 Al1 -120.6(4) . . . . no
C30 C29 C31 C25 175.9(4) . . . . no
C17 C35 C40 C39 177.4(5) . . . . no
C36 C35 C40 C39 0.2(7) . . . . no
C40 C35 C36 C37 0.7(7) . . . . no
C17 C35 C36 C37 -176.6(5) . . . . no
C35 C36 C37 C38 -1.2(8) . . . . no
C36 C37 C38 C39 0.8(9) . . . . no
C37 C38 C39 C40 0.1(9) . . . . no
C38 C39 C40 C35 -0.5(8) . . . . no
C16 C41 C42 C43 -179.4(4) . . . . no
C42 C41 C46 C45 0.2(7) . . . . no
C46 C41 C42 C43 -0.8(7) . . . . no
C16 C41 C46 C45 178.8(4) . . . . no
C41 C42 C43 C44 1.2(7) . . . . no
C42 C43 C44 C45 -0.8(7) . . . . no
C43 C44 C45 C46 0.2(7) . . . . no
C44 C45 C46 C41 0.1(7) . . . . no
C15 C47 C52 C51 171.1(4) . . . . no
C15 C47 C48 C49 -170.8(4) . . . . no
C52 C47 C48 C49 0.1(6) . . . . no
C48 C47 C52 C51 0.3(6) . . . . no
C47 C48 C49 C50 0.4(7) . . . . no
C48 C49 C50 C51 -1.3(7) . . . . no
C49 C50 C51 C52 1.7(7) . . . . no
C50 C51 C52 C47 -1.2(7) . . . . no
Ni2 C67 C68 C69 -123.7(4) . . . . no
Ni2 C67 C68 C75 56.0(4) . . . . no
C86 C67 C68 Ni2 -59.7(4) . . . . no
C86 C67 C68 C69 176.6(4) . . . . no
C86 C67 C68 C75 -3.8(6) . . . . no
C99 C67 C68 Ni2 114.3(4) . . . . no
C99 C67 C68 C69 -9.4(6) . . . . no
C99 C67 C68 C75 170.2(4) . . . . no
Ni2 C67 C86 Al2 -64.4(2) . . . . no
Ni2 C67 C86 C87 120.6(4) . . . . no
C68 C67 C86 Ni2 58.0(3) . . . . no
C68 C67 C86 Al2 -6.4(5) . . . . no
C68 C67 C86 C87 178.6(4) . . . . no
C99 C67 C86 Ni2 -115.3(5) . . . . no
C99 C67 C86 Al2 -179.7(4) . . . . no
C99 C67 C86 C87 5.3(7) . . . . no
Ni2 C67 C99 C100 18.2(5) . . . . no
Ni2 C67 C99 C104 -166.1(3) . . . . no
C68 C67 C99 C100 -64.0(6) . . . . no
C68 C67 C99 C104 111.7(5) . . . . no
C86 C67 C99 C100 109.3(5) . . . . no
C86 C67 C99 C104 -75.0(6) . . . . no
Ni2 C68 C69 C70 -151.3(3) . . . . no
Ni2 C68 C69 C74 34.7(6) . . . . no
C67 C68 C69 C70 -66.2(5) . . . . no
C67 C68 C69 C74 119.8(5) . . . . no
C75 C68 C69 C70 114.2(5) . . . . no
C75 C68 C69 C74 -59.9(6) . . . . no
Ni2 C68 C75 Al2 64.8(2) . . . . no
Ni2 C68 C75 C93 -125.2(4) . . . . no
C67 C68 C75 Ni2 -53.1(3) . . . . no
C67 C68 C75 Al2 11.7(5) . . . . no
C67 C68 C75 C93 -178.3(4) . . . . no
C69 C68 C75 Ni2 126.5(4) . . . . no
C69 C68 C75 Al2 -168.7(3) . . . . no
C69 C68 C75 C93 1.3(7) . . . . no
C68 C69 C70 C71 -172.1(4) . . . . no
C74 C69 C70 C71 2.1(6) . . . . no
C68 C69 C74 C73 173.2(4) . . . . no
C70 C69 C74 C73 -0.8(6) . . . . no
C69 C70 C71 C72 -1.9(8) . . . . no
C70 C71 C72 C73 0.2(8) . . . . no
C71 C72 C73 C74 1.1(8) . . . . no
C72 C73 C74 C69 -0.8(8) . . . . no
Ni2 C75 C93 C94 35.4(6) . . . . no
Ni2 C75 C93 C98 -146.8(4) . . . . no
Al2 C75 C93 C94 -69.3(6) . . . . no
Al2 C75 C93 C98 108.5(5) . . . . no
C68 C75 C93 C94 123.0(5) . . . . no
C68 C75 C93 C98 -59.2(6) . . . . no
Al2 C76 C77 C78 -64.6(3) . . . . no
Al2 C76 C77 C84 123.8(5) . . . . no
C81 C76 C77 Al2 61.5(3) . . . . no
C81 C76 C77 C78 -3.1(5) . . . . no
C81 C76 C77 C84 -174.7(4) . . . . no
C85 C76 C77 Al2 -118.8(4) . . . . no
C85 C76 C77 C78 176.6(4) . . . . no
C85 C76 C77 C84 5.0(7) . . . . no
Al2 C76 C81 C79 63.7(3) . . . . no
Al2 C76 C81 C82 -121.3(5) . . . . no
C77 C76 C81 Al2 -62.0(3) . . . . no
C77 C76 C81 C79 1.6(5) . . . . no
C77 C76 C81 C82 176.7(4) . . . . no
C85 C76 C81 Al2 118.3(4) . . . . no
C85 C76 C81 C79 -178.0(4) . . . . no
C85 C76 C81 C82 -3.0(7) . . . . no
Al2 C77 C78 C79 -59.7(3) . . . . no
Al2 C77 C78 C83 122.4(4) . . . . no
C76 C77 C78 Al2 63.1(3) . . . . no
C76 C77 C78 C79 3.4(5) . . . . no
C76 C77 C78 C83 -174.5(4) . . . . no
C84 C77 C78 Al2 -125.2(5) . . . . no
C84 C77 C78 C79 175.1(4) . . . . no
C84 C77 C78 C83 -2.8(7) . . . . no
Al2 C78 C79 C80 124.4(4) . . . . no
Al2 C78 C79 C81 -61.8(3) . . . . no
C77 C78 C79 Al2 59.4(3) . . . . no
C77 C78 C79 C80 -176.2(4) . . . . no
C77 C78 C79 C81 -2.4(5) . . . . no
C83 C78 C79 Al2 -122.8(5) . . . . no
C83 C78 C79 C80 1.6(7) . . . . no
C83 C78 C79 C81 175.4(4) . . . . no
Al2 C79 C81 C76 -63.6(3) . . . . no
Al2 C79 C81 C82 121.1(4) . . . . no
C78 C79 C81 Al2 64.1(3) . . . . no
C78 C79 C81 C76 0.5(4) . . . . no
C78 C79 C81 C82 -174.8(4) . . . . no
C80 C79 C81 Al2 -121.8(4) . . . . no
C80 C79 C81 C76 174.5(3) . . . . no
C80 C79 C81 C82 -0.8(6) . . . . no
Ni2 C86 C87 C88 -33.6(6) . . . . no
Ni2 C86 C87 C92 156.1(3) . . . . no
Al2 C86 C87 C88 63.9(5) . . . . no
Al2 C86 C87 C92 -106.5(5) . . . . no
C67 C86 C87 C88 -121.8(5) . . . . no
C67 C86 C87 C92 67.9(6) . . . . no
C86 C87 C88 C89 -170.9(4) . . . . no
C92 C87 C88 C89 -0.2(7) . . . . no
C86 C87 C92 C91 170.8(4) . . . . no
C88 C87 C92 C91 0.1(6) . . . . no
C87 C88 C89 C90 0.7(7) . . . . no
C88 C89 C90 C91 -1.1(7) . . . . no
C89 C90 C91 C92 1.0(7) . . . . no
C90 C91 C92 C87 -0.5(7) . . . . no
C75 C93 C94 C95 177.0(5) . . . . no
C98 C93 C94 C95 -0.8(7) . . . . no
C75 C93 C98 C97 -177.6(5) . . . . no
C94 C93 C98 C97 0.2(7) . . . . no
C93 C94 C95 C96 1.1(8) . . . . no
C94 C95 C96 C97 -0.8(9) . . . . no
C95 C96 C97 C98 0.2(9) . . . . no
C96 C97 C98 C93 0.1(8) . . . . no
C67 C99 C100 C101 175.4(4) . . . . no
C104 C99 C100 C101 -0.5(6) . . . . no
C67 C99 C104 C103 -175.5(4) . . . . no
C100 C99 C104 C103 0.2(6) . . . . no
C99 C100 C101 C102 0.4(7) . . . . no
C100 C101 C102 C103 0.1(7) . . . . no
C101 C102 C103 C104 -0.4(7) . . . . no
C102 C103 C104 C99 0.2(7) . . . . no
Ni2 C105 C106 C107 -116.7(6) . . . . no
Ni2 C105 C106 C111 62.0(8) . . . . no
C112 C105 C106 C107 60.4(10) . . . . no
C112 C105 C106 C111 -121.0(8) . . . . no
Ni2 C105 C112 C113 -172.6(8) . . . . no
C106 C105 C112 Ni2 -178.1(8) . . . . no
C106 C105 C112 C113 9.3(14) . . . . no
C105 C106 C107 C108 178.9(4) . . . . no
C111 C106 C107 C108 0.2(7) . . . . no
C105 C106 C111 C110 -180.0(4) . . . . no
C107 C106 C111 C110 -1.3(7) . . . . no
C106 C107 C108 C109 1.2(7) . . . . no
C107 C108 C109 C110 -1.6(7) . . . . no
C108 C109 C110 C111 0.5(7) . . . . no
C109 C110 C111 C106 0.9(7) . . . . no
Ni2 C112 C113 C114 167.9(4) . . . . no
Ni2 C112 C113 C118 -16.0(8) . . . . no
C105 C112 C113 C114 -23.7(10) . . . . no
C105 C112 C113 C118 152.4(7) . . . . no
C112 C113 C114 C115 175.9(4) . . . . no
C118 C113 C114 C115 -0.2(7) . . . . no
C112 C113 C118 C117 -175.2(4) . . . . no
C114 C113 C118 C117 1.0(7) . . . . no
C113 C114 C115 C116 -0.5(7) . . . . no
C114 C115 C116 C117 0.6(7) . . . . no
C115 C116 C117 C118 0.2(7) . . . . no
C116 C117 C118 C113 -0.9(7) . . . . no
C63 C53 C54 C55 -0.5(7) . . . . no
C54 C53 C63 C64 0.7(7) . . . . no
C53 C54 C55 C56 0.4(7) . . . . no
C54 C55 C56 C57 177.2(4) . . . . no
C54 C55 C56 C64 -0.6(7) . . . . no
C55 C56 C64 C63 0.9(7) . . . . no
C57 C56 C64 C63 -176.9(4) . . . . no
C58 C59 C60 C61 -176.6(4) . . . . no
C66 C59 C60 C61 0.8(7) . . . . no
C58 C59 C66 C65 175.4(4) . . . . no
C60 C59 C66 C65 -2.0(7) . . . . no
C59 C60 C61 C62 0.7(7) . . . . no
C60 C61 C62 C65 -0.9(7) . . . . no
C61 C62 C65 C66 -0.3(7) . . . . no
C53 C63 C64 C56 -1.0(7) . . . . no
C62 C65 C66 C59 1.8(7) . . . . 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
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_heipa6_revisions
_database_code_depnum_ccdc_archive 'CCDC 2133885'
loop_
_audit_author_name
_audit_author_address
'Patricia Weishaeupl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H47 Al Ni'
_chemical_formula_structural     ?
_chemical_formula_sum            'C30 H47 Al Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         493.35
_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'
Ni Ni 0.3393 1.1124 ' 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 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   17.885(3)
_cell_length_b                   9.5820(15)
_cell_length_c                   17.095(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.958(5)
_cell_angle_gamma                90
_cell_volume                     2634.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.4743
_cell_measurement_theta_max      26.7172
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.155
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.786
_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  0.6920
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Patricia Heiss
scanspeed                           2-10 s per frame
dx                                  37 mm
918 frames measured in 5 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            27684
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5385
# number of observed reflections (> n sig(I))
_reflns_number_gt                4580
_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)+(0.0228P)²+1.9187P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# 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    refall

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5385
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055

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

# 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
Ni1 Ni Uani 0.78617(2) 0.58435(2) 0.51070(2) 1.000 0.0117(1) d . . .
Al1 Al Uani 0.73115(3) 0.32802(5) 0.51780(3) 1.000 0.0118(2) d . . .
C1 C Uani 0.85059(12) 0.5100(2) 0.44570(13) 1.000 0.0184(6) d . . .
C2 C Uani 0.90351(11) 0.5180(2) 0.53395(13) 1.000 0.0183(6) d . . .
C3 C Uani 0.96725(13) 0.6333(2) 0.57392(15) 1.000 0.0278(7) d . . .
C4 C Uani 0.93444(13) 0.7651(2) 0.59807(15) 1.000 0.0273(7) d . . .
C5 C Uani 0.84097(12) 0.78023(19) 0.55081(13) 1.000 0.0184(6) d . . .
C6 C Uani 0.79669(12) 0.77947(19) 0.46131(13) 1.000 0.0192(6) d . . .
C7 C Uani 0.83871(16) 0.7636(2) 0.40118(15) 1.000 0.0283(7) d . . .
C8 C Uani 0.84448(16) 0.6135(2) 0.37701(15) 1.000 0.0297(7) d . . .
C9 C Uani 0.72887(12) 0.11986(18) 0.58410(12) 1.000 0.0157(5) d . . .
C10 C Uani 0.67098(11) 0.11255(18) 0.49404(12) 1.000 0.0152(5) d . . .
C11 C Uani 0.71597(11) 0.12455(18) 0.44388(12) 1.000 0.0156(5) d . . .
C12 C Uani 0.80155(11) 0.14432(18) 0.50206(12) 1.000 0.0155(5) d . . .
C13 C Uani 0.80898(11) 0.13873(19) 0.58893(12) 1.000 0.0164(5) d . . .
C14 C Uani 0.70618(15) 0.1127(2) 0.65892(14) 1.000 0.0253(7) d . . .
C15 C Uani 0.57841(13) 0.0930(2) 0.45911(16) 1.000 0.0254(6) d . . .
C16 C Uani 0.68096(15) 0.1078(2) 0.34699(13) 1.000 0.0262(7) d . . .
C17 C Uani 0.87297(14) 0.1404(2) 0.47823(17) 1.000 0.0264(7) d . . .
C18 C Uani 0.89023(14) 0.1421(3) 0.66951(15) 1.000 0.0277(6) d . . .
C19 C Uani 0.54866(13) 0.4194(3) 0.28446(14) 1.000 0.0283(7) d . . .
C20 C Uani 0.63920(12) 0.4686(2) 0.33202(12) 1.000 0.0189(6) d . . .
C21 C Uani 0.67295(10) 0.47125(19) 0.43047(11) 1.000 0.0133(5) d . . .
C22 C Uani 0.65939(10) 0.58654(19) 0.47359(11) 1.000 0.0129(5) d . . .
C23 C Uani 0.70572(10) 0.58532(19) 0.57042(11) 1.000 0.0131(5) d . . .
C24 C Uani 0.75624(11) 0.46929(19) 0.60795(11) 1.000 0.0130(5) d . . .
C25 C Uani 0.80704(11) 0.4601(2) 0.70645(11) 1.000 0.0163(5) d . . .
C26 C Uani 0.89276(12) 0.5276(2) 0.74373(13) 1.000 0.0228(6) d . . .
C27 C Uani 0.60002(12) 0.7036(2) 0.42651(13) 1.000 0.0193(6) d . . .
C28 C Uani 0.51329(13) 0.6789(3) 0.42090(15) 1.000 0.0281(7) d . . .
C29 C Uani 0.69652(12) 0.7041(2) 0.62441(12) 1.000 0.0170(5) d . . .
C30 C Uani 0.63324(13) 0.6737(2) 0.66014(14) 1.000 0.0247(6) d . . .
H1 H Uiso 0.8289(13) 0.417(2) 0.4224(14) 1.000 0.025(6) d . . .
H2 H Uiso 0.9142(13) 0.433(2) 0.5657(13) 1.000 0.021(5) d . . .
H3A H Uiso 0.9887(16) 0.660(3) 0.5304(17) 1.000 0.047(8) d . . .
H3B H Uiso 1.0130(16) 0.596(3) 0.6245(17) 1.000 0.042(7) d . . .
H4A H Uiso 0.9518(14) 0.762(3) 0.6663(16) 1.000 0.036(7) d . . .
H4B H Uiso 0.9623(15) 0.846(3) 0.5920(16) 1.000 0.039(7) d . . .
H5 H Uiso 0.8162(13) 0.821(2) 0.5835(14) 1.000 0.021(5) d . . .
H6 H Uiso 0.7428(14) 0.816(2) 0.4367(14) 1.000 0.024(6) d . . .
H7A H Uiso 0.8111(14) 0.818(3) 0.3537(15) 1.000 0.030(6) d . . .
H7B H Uiso 0.8986(17) 0.808(3) 0.4329(17) 1.000 0.051(8) d . . .
H8A H Uiso 0.7916(17) 0.592(3) 0.3248(18) 1.000 0.046(8) d . . .
H8B H Uiso 0.8844(15) 0.603(2) 0.3560(15) 1.000 0.032(6) d . . .
H14A H Uiso 0.6697(17) 0.039(3) 0.6521(17) 1.000 0.051(8) d . . .
H14B H Uiso 0.7538(18) 0.096(3) 0.7132(19) 1.000 0.053(8) d . . .
H14C H Uiso 0.6833(14) 0.198(3) 0.6676(14) 1.000 0.027(6) d . . .
H15A H Uiso 0.548(2) 0.177(4) 0.447(2) 1.000 0.080(11) d . . .
H15B H Uiso 0.562(2) 0.039(4) 0.494(2) 1.000 0.090(12) d . . .
H15C H Uiso 0.555(2) 0.045(4) 0.409(2) 1.000 0.078(11) d . . .
H16A H Uiso 0.6265(17) 0.144(3) 0.3184(17) 1.000 0.044(7) d . . .
H16B H Uiso 0.6789(17) 0.006(3) 0.3316(17) 1.000 0.052(8) d . . .
H16C H Uiso 0.7134(17) 0.155(3) 0.3237(17) 1.000 0.049(8) d . . .
H17A H Uiso 0.8935(14) 0.042(3) 0.4819(15) 1.000 0.035(7) d . . .
H17B H Uiso 0.8578(16) 0.173(3) 0.4186(18) 1.000 0.047(8) d . . .
H17C H Uiso 0.9225(16) 0.198(3) 0.5178(16) 1.000 0.044(7) d . . .
H18A H Uiso 0.9254(17) 0.215(3) 0.6713(17) 1.000 0.050(8) d . . .
H18B H Uiso 0.9225(18) 0.061(3) 0.6751(18) 1.000 0.059(9) d . . .
H18C H Uiso 0.8814(17) 0.146(3) 0.7205(18) 1.000 0.051(8) d . . .
H19A H Uiso 0.5295(16) 0.402(3) 0.2224(18) 1.000 0.050(8) d . . .
H19B H Uiso 0.5382(14) 0.331(3) 0.3077(15) 1.000 0.029(6) d . . .
H19C H Uiso 0.5106(15) 0.485(3) 0.2905(15) 1.000 0.036(7) d . . .
H20A H Uiso 0.6455(12) 0.563(2) 0.3103(13) 1.000 0.019(5) d . . .
H20B H Uiso 0.6737(13) 0.403(2) 0.3144(13) 1.000 0.020(5) d . . .
H25A H Uiso 0.7741(12) 0.501(2) 0.7344(12) 1.000 0.016(5) d . . .
H25B H Uiso 0.8152(13) 0.361(2) 0.7257(13) 1.000 0.020(5) d . . .
H26A H Uiso 0.9258(14) 0.518(2) 0.8089(15) 1.000 0.028(6) d . . .
H26B H Uiso 0.9276(14) 0.484(3) 0.7171(15) 1.000 0.033(6) d . . .
H26C H Uiso 0.8882(14) 0.631(3) 0.7321(15) 1.000 0.032(6) d . . .
H27A H Uiso 0.5962(13) 0.711(2) 0.3661(14) 1.000 0.021(5) d . . .
H27B H Uiso 0.6235(14) 0.797(3) 0.4556(15) 1.000 0.033(6) d . . .
H28A H Uiso 0.4900(16) 0.594(3) 0.3952(17) 1.000 0.040(7) d . . .
H28B H Uiso 0.4766(16) 0.753(3) 0.3893(16) 1.000 0.042(7) d . . .
H28C H Uiso 0.5144(15) 0.677(3) 0.4770(17) 1.000 0.041(7) d . . .
H29A H Uiso 0.6827(12) 0.789(2) 0.5906(12) 1.000 0.011(5) d . . .
H29B H Uiso 0.7511(13) 0.721(2) 0.6734(13) 1.000 0.017(5) d . . .
H30A H Uiso 0.5782(16) 0.657(3) 0.6146(16) 1.000 0.036(7) d . . .
H30B H Uiso 0.6324(15) 0.753(3) 0.6975(16) 1.000 0.040(7) d . . .
H30C H Uiso 0.6481(15) 0.586(3) 0.6953(15) 1.000 0.034(7) d . . .


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

# 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
Ni1 Al1 2.6684(7) . . yes
Ni1 C1 2.047(2) . . yes
Ni1 C2 2.058(2) . . yes
Ni1 C5 2.0893(19) . . yes
Ni1 C6 2.0935(19) . . yes
Ni1 C21 2.1736(19) . . yes
Ni1 C22 2.070(2) . . yes
Ni1 C23 2.097(2) . . yes
Ni1 C24 2.2461(19) . . yes
Al1 C9 2.3033(19) . . yes
Al1 C10 2.2810(19) . . yes
Al1 C11 2.2741(19) . . yes
Al1 C12 2.248(2) . . yes
Al1 C13 2.286(2) . . yes
Al1 C21 1.9584(19) . . yes
Al1 C24 1.9502(19) . . yes
C1 C2 1.388(3) . . no
C1 C8 1.504(3) . . no
C2 C3 1.518(3) . . no
C3 C4 1.524(3) . . no
C4 C5 1.512(3) . . no
C5 C6 1.381(3) . . no
C6 C7 1.523(4) . . no
C7 C8 1.512(3) . . no
C9 C10 1.432(3) . . no
C9 C13 1.410(3) . . no
C9 C14 1.503(3) . . no
C10 C11 1.414(3) . . no
C10 C15 1.506(3) . . no
C11 C12 1.427(3) . . no
C11 C16 1.501(3) . . no
C12 C13 1.433(3) . . no
C12 C17 1.502(4) . . no
C13 C18 1.503(3) . . no
C19 C20 1.534(3) . . no
C20 C21 1.519(3) . . no
C21 C22 1.407(3) . . no
C22 C23 1.492(2) . . no
C22 C27 1.512(3) . . no
C23 C24 1.399(3) . . no
C23 C29 1.519(3) . . no
C24 C25 1.526(2) . . no
C25 C26 1.523(3) . . no
C27 C28 1.530(4) . . no
C29 C30 1.531(3) . . no
C1 H1 0.98(2) . . no
C2 H2 0.95(2) . . no
C3 H3A 1.01(3) . . no
C3 H3B 0.96(3) . . no
C4 H4A 1.07(2) . . no
C4 H4B 0.95(3) . . no
C5 H5 0.94(2) . . no
C6 H6 0.94(3) . . no
C7 H7A 0.91(3) . . no
C7 H7B 1.06(3) . . no
C8 H8A 1.00(3) . . no
C8 H8B 0.94(3) . . no
C14 H14A 0.93(3) . . no
C14 H14B 0.96(3) . . no
C14 H14C 0.95(3) . . no
C15 H15A 0.94(4) . . no
C15 H15B 0.93(4) . . no
C15 H15C 0.90(3) . . no
C16 H16A 0.94(3) . . no
C16 H16B 1.01(3) . . no
C16 H16C 0.95(3) . . no
C17 H17A 1.00(3) . . no
C17 H17B 0.98(3) . . no
C17 H17C 1.01(3) . . no
C18 H18A 0.93(3) . . no
C18 H18B 0.95(3) . . no
C18 H18C 0.95(3) . . no
C19 H19A 0.98(3) . . no
C19 H19B 0.99(3) . . no
C19 H19C 0.97(3) . . no
C20 H20A 1.00(2) . . no
C20 H20B 1.02(2) . . no
C25 H25A 0.99(2) . . no
C25 H25B 0.995(19) . . no
C26 H26A 1.01(2) . . no
C26 H26B 1.01(3) . . no
C26 H26C 1.01(3) . . no
C27 H27A 1.01(2) . . no
C27 H27B 1.02(3) . . no
C28 H28A 0.93(3) . . no
C28 H28B 0.96(3) . . no
C28 H28C 0.95(3) . . no
C29 H29A 0.965(19) . . no
C29 H29B 0.98(2) . . no
C30 H30A 0.96(3) . . no
C30 H30B 1.00(3) . . no
C30 H30C 1.00(3) . . 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 Ni1 C1 90.62(6) . . . yes
Al1 Ni1 C2 94.13(6) . . . yes
Al1 Ni1 C5 160.27(6) . . . yes
Al1 Ni1 C6 160.12(6) . . . yes
Al1 Ni1 C21 46.33(5) . . . yes
Al1 Ni1 C22 69.33(5) . . . yes
Al1 Ni1 C23 68.70(5) . . . yes
Al1 Ni1 C24 45.77(5) . . . yes
C1 Ni1 C2 39.53(8) . . . yes
C1 Ni1 C5 101.31(9) . . . yes
C1 Ni1 C6 85.45(8) . . . yes
C1 Ni1 C21 94.26(8) . . . yes
C1 Ni1 C22 129.68(8) . . . yes
C1 Ni1 C23 159.20(8) . . . yes
C1 Ni1 C24 127.16(7) . . . yes
C2 Ni1 C5 85.52(8) . . . yes
C2 Ni1 C6 95.15(9) . . . yes
C2 Ni1 C21 123.87(7) . . . yes
C2 Ni1 C22 161.78(7) . . . yes
C2 Ni1 C23 140.01(8) . . . yes
C2 Ni1 C24 104.99(8) . . . yes
C5 Ni1 C6 38.56(8) . . . yes
C5 Ni1 C21 145.96(8) . . . yes
C5 Ni1 C22 112.65(8) . . . yes
C5 Ni1 C23 99.18(8) . . . yes
C5 Ni1 C24 115.31(7) . . . yes
C6 Ni1 C21 114.47(8) . . . yes
C6 Ni1 C22 98.46(8) . . . yes
C6 Ni1 C23 113.22(8) . . . yes
C6 Ni1 C24 146.04(8) . . . yes
C21 Ni1 C22 38.62(7) . . . yes
C21 Ni1 C23 70.20(7) . . . yes
C21 Ni1 C24 76.37(7) . . . yes
C22 Ni1 C23 41.95(7) . . . yes
C22 Ni1 C24 69.38(7) . . . yes
C23 Ni1 C24 37.38(7) . . . yes
Ni1 Al1 C9 154.93(5) . . . yes
Ni1 Al1 C10 168.43(5) . . . yes
Ni1 Al1 C11 136.10(6) . . . yes
Ni1 Al1 C12 118.58(6) . . . yes
Ni1 Al1 C13 127.14(6) . . . yes
Ni1 Al1 C21 53.40(6) . . . yes
Ni1 Al1 C24 55.61(6) . . . yes
C9 Al1 C10 36.41(7) . . . yes
C9 Al1 C11 60.49(7) . . . yes
C9 Al1 C12 60.81(7) . . . yes
C9 Al1 C13 35.79(8) . . . yes
C9 Al1 C21 149.77(8) . . . yes
C9 Al1 C24 105.05(7) . . . yes
C10 Al1 C11 36.17(7) . . . yes
C10 Al1 C12 61.00(7) . . . yes
C10 Al1 C13 60.43(7) . . . yes
C10 Al1 C21 116.53(8) . . . yes
C10 Al1 C24 134.14(8) . . . yes
C11 Al1 C12 36.77(7) . . . yes
C11 Al1 C13 60.80(7) . . . yes
C11 Al1 C21 106.43(7) . . . yes
C11 Al1 C24 164.67(7) . . . yes
C12 Al1 C13 36.84(7) . . . yes
C12 Al1 C21 126.60(8) . . . yes
C12 Al1 C24 133.70(8) . . . yes
C13 Al1 C21 163.41(8) . . . yes
C13 Al1 C24 104.74(7) . . . yes
C21 Al1 C24 88.72(8) . . . yes
Ni1 C1 C2 70.67(13) . . . yes
Ni1 C1 C8 109.18(15) . . . yes
C2 C1 C8 126.44(19) . . . no
Ni1 C2 C1 69.80(13) . . . yes
Ni1 C2 C3 111.31(14) . . . yes
C1 C2 C3 123.34(18) . . . no
C2 C3 C4 115.0(2) . . . no
C3 C4 C5 113.68(18) . . . no
Ni1 C5 C4 109.84(13) . . . yes
Ni1 C5 C6 70.89(11) . . . yes
C4 C5 C6 123.7(2) . . . no
Ni1 C6 C5 70.56(11) . . . yes
Ni1 C6 C7 109.93(13) . . . yes
C5 C6 C7 122.3(2) . . . no
C6 C7 C8 113.08(19) . . . no
C1 C8 C7 113.8(2) . . . no
Al1 C9 C10 70.95(10) . . . yes
Al1 C9 C13 71.42(11) . . . yes
Al1 C9 C14 121.85(13) . . . yes
C10 C9 C13 107.88(18) . . . no
C10 C9 C14 125.1(2) . . . no
C13 C9 C14 127.00(18) . . . no
Al1 C10 C9 72.64(10) . . . yes
Al1 C10 C11 71.64(11) . . . yes
Al1 C10 C15 122.30(13) . . . yes
C9 C10 C11 108.20(18) . . . no
C9 C10 C15 125.76(19) . . . no
C11 C10 C15 126.04(18) . . . no
Al1 C11 C10 72.18(10) . . . yes
Al1 C11 C12 70.61(10) . . . yes
Al1 C11 C16 126.55(12) . . . yes
C10 C11 C12 108.04(16) . . . no
C10 C11 C16 126.0(2) . . . no
C12 C11 C16 125.8(2) . . . no
Al1 C12 C11 72.61(11) . . . yes
Al1 C12 C13 73.02(11) . . . yes
Al1 C12 C17 129.77(13) . . . yes
C11 C12 C13 107.58(18) . . . no
C11 C12 C17 126.02(18) . . . no
C13 C12 C17 125.19(19) . . . no
Al1 C13 C9 72.79(11) . . . yes
Al1 C13 C12 70.15(10) . . . yes
Al1 C13 C18 126.16(15) . . . yes
C9 C13 C12 108.25(17) . . . no
C9 C13 C18 127.34(18) . . . no
C12 C13 C18 124.3(2) . . . no
C19 C20 C21 114.06(18) . . . no
Ni1 C21 Al1 80.26(7) . . . yes
Ni1 C21 C20 121.07(14) . . . yes
Ni1 C21 C22 66.70(11) . . . yes
Al1 C21 C20 130.82(13) . . . yes
Al1 C21 C22 107.87(12) . . . yes
C20 C21 C22 121.17(16) . . . no
Ni1 C22 C21 74.67(11) . . . yes
Ni1 C22 C23 70.00(11) . . . yes
Ni1 C22 C27 126.20(14) . . . yes
C21 C22 C23 115.84(16) . . . no
C21 C22 C27 123.07(16) . . . no
C23 C22 C27 121.07(16) . . . no
Ni1 C23 C22 68.05(10) . . . yes
Ni1 C23 C24 77.10(12) . . . yes
Ni1 C23 C29 125.38(14) . . . yes
C22 C23 C24 116.66(16) . . . no
C22 C23 C29 120.86(16) . . . no
C24 C23 C29 122.47(15) . . . no
Ni1 C24 Al1 78.62(6) . . . yes
Ni1 C24 C23 65.53(10) . . . yes
Ni1 C24 C25 128.70(14) . . . yes
Al1 C24 C23 108.07(12) . . . yes
Al1 C24 C25 130.67(13) . . . yes
C23 C24 C25 120.33(16) . . . no
C24 C25 C26 116.18(16) . . . no
C22 C27 C28 112.04(18) . . . no
C23 C29 C30 113.29(16) . . . no
Ni1 C1 H1 108.6(15) . . . no
C2 C1 H1 116.8(13) . . . no
C8 C1 H1 113.6(13) . . . no
Ni1 C2 H2 108.0(15) . . . no
C1 C2 H2 116.4(12) . . . no
C3 C2 H2 116.3(13) . . . no
C2 C3 H3A 107.8(16) . . . no
C2 C3 H3B 108.1(18) . . . no
C4 C3 H3A 107.8(16) . . . no
C4 C3 H3B 110.0(17) . . . no
H3A C3 H3B 108(2) . . . no
C3 C4 H4A 108.1(15) . . . no
C3 C4 H4B 111.3(17) . . . no
C5 C4 H4A 108.1(15) . . . no
C5 C4 H4B 111.9(17) . . . no
H4A C4 H4B 103(2) . . . no
Ni1 C5 H5 107.1(13) . . . no
C4 C5 H5 115.0(14) . . . no
C6 C5 H5 118.1(14) . . . no
Ni1 C6 H6 105.0(13) . . . no
C5 C6 H6 118.4(14) . . . no
C7 C6 H6 116.7(14) . . . no
C6 C7 H7A 108.1(17) . . . no
C6 C7 H7B 107.6(15) . . . no
C8 C7 H7A 112.2(17) . . . no
C8 C7 H7B 110.4(16) . . . no
H7A C7 H7B 105(2) . . . no
C1 C8 H8A 106.2(17) . . . no
C1 C8 H8B 115.0(13) . . . no
C7 C8 H8A 106.8(17) . . . no
C7 C8 H8B 111.2(12) . . . no
H8A C8 H8B 103(2) . . . no
C9 C14 H14A 111.3(17) . . . no
C9 C14 H14B 112(2) . . . no
C9 C14 H14C 112.8(15) . . . no
H14A C14 H14B 106(2) . . . no
H14A C14 H14C 110(3) . . . no
H14B C14 H14C 105(2) . . . no
C10 C15 H15A 114(2) . . . no
C10 C15 H15B 115(2) . . . no
C10 C15 H15C 115(2) . . . no
H15A C15 H15B 108(3) . . . no
H15A C15 H15C 104(3) . . . no
H15B C15 H15C 100(3) . . . no
C11 C16 H16A 111.7(17) . . . no
C11 C16 H16B 110.0(15) . . . no
C11 C16 H16C 112.1(16) . . . no
H16A C16 H16B 108(2) . . . no
H16A C16 H16C 107(3) . . . no
H16B C16 H16C 108(2) . . . no
C12 C17 H17A 109.8(16) . . . no
C12 C17 H17B 113.1(18) . . . no
C12 C17 H17C 113.9(16) . . . no
H17A C17 H17B 107(2) . . . no
H17A C17 H17C 106(2) . . . no
H17B C17 H17C 107(2) . . . no
C13 C18 H18A 114.5(17) . . . no
C13 C18 H18B 112.1(18) . . . no
C13 C18 H18C 111.0(19) . . . no
H18A C18 H18B 104(3) . . . no
H18A C18 H18C 109(2) . . . no
H18B C18 H18C 106(3) . . . no
C20 C19 H19A 114.6(19) . . . no
C20 C19 H19B 113.1(15) . . . no
C20 C19 H19C 111.9(16) . . . no
H19A C19 H19B 105(2) . . . no
H19A C19 H19C 107(2) . . . no
H19B C19 H19C 104(2) . . . no
C19 C20 H20A 110.2(13) . . . no
C19 C20 H20B 106.9(12) . . . no
C21 C20 H20A 109.9(12) . . . no
C21 C20 H20B 109.9(12) . . . no
H20A C20 H20B 105.5(17) . . . no
C24 C25 H25A 108.5(11) . . . no
C24 C25 H25B 110.5(12) . . . no
C26 C25 H25A 109.5(12) . . . no
C26 C25 H25B 107.0(14) . . . no
H25A C25 H25B 104.5(18) . . . no
C25 C26 H26A 114.7(15) . . . no
C25 C26 H26B 110.0(15) . . . no
C25 C26 H26C 110.8(15) . . . no
H26A C26 H26B 106(2) . . . no
H26A C26 H26C 105.4(17) . . . no
H26B C26 H26C 109(2) . . . no
C22 C27 H27A 108.3(13) . . . no
C22 C27 H27B 110.4(14) . . . no
C28 C27 H27A 109.6(14) . . . no
C28 C27 H27B 110.8(15) . . . no
H27A C27 H27B 105.5(18) . . . no
C27 C28 H28A 113.4(19) . . . no
C27 C28 H28B 110.3(19) . . . no
C27 C28 H28C 111.5(18) . . . no
H28A C28 H28B 109(2) . . . no
H28A C28 H28C 106(2) . . . no
H28B C28 H28C 107(2) . . . no
C23 C29 H29A 109.6(12) . . . no
C23 C29 H29B 108.1(13) . . . no
C30 C29 H29A 111.0(14) . . . no
C30 C29 H29B 108.9(13) . . . no
H29A C29 H29B 105.7(17) . . . no
C29 C30 H30A 112.4(17) . . . no
C29 C30 H30B 109.4(17) . . . no
C29 C30 H30C 110.6(17) . . . no
H30A C30 H30B 110(2) . . . no
H30A C30 H30C 105(2) . . . no
H30B C30 H30C 109(2) . . . 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
C1 Ni1 Al1 C9 102.46(15) . . . . no
C1 Ni1 Al1 C11 -20.58(10) . . . . no
C1 Ni1 Al1 C12 20.88(8) . . . . no
C1 Ni1 Al1 C13 63.93(9) . . . . no
C1 Ni1 Al1 C21 -95.30(9) . . . . no
C1 Ni1 Al1 C24 146.37(9) . . . . no
C2 Ni1 Al1 C9 63.04(15) . . . . no
C2 Ni1 Al1 C11 -60.00(10) . . . . no
C2 Ni1 Al1 C12 -18.54(8) . . . . no
C2 Ni1 Al1 C13 24.51(9) . . . . no
C2 Ni1 Al1 C21 -134.72(9) . . . . no
C2 Ni1 Al1 C24 106.95(9) . . . . no
C21 Ni1 Al1 C9 -162.24(16) . . . . no
C21 Ni1 Al1 C11 74.72(10) . . . . no
C21 Ni1 Al1 C12 116.18(9) . . . . no
C21 Ni1 Al1 C13 159.23(10) . . . . no
C21 Ni1 Al1 C24 -118.33(10) . . . . no
C22 Ni1 Al1 C9 -124.83(15) . . . . no
C22 Ni1 Al1 C11 112.14(9) . . . . no
C22 Ni1 Al1 C12 153.59(8) . . . . no
C22 Ni1 Al1 C13 -163.35(8) . . . . no
C22 Ni1 Al1 C21 37.42(9) . . . . no
C22 Ni1 Al1 C24 -80.91(9) . . . . no
C23 Ni1 Al1 C9 -79.74(15) . . . . no
C23 Ni1 Al1 C11 157.22(10) . . . . no
C23 Ni1 Al1 C12 -161.32(8) . . . . no
C23 Ni1 Al1 C13 -118.27(8) . . . . no
C23 Ni1 Al1 C21 82.50(9) . . . . no
C23 Ni1 Al1 C24 -35.83(9) . . . . no
C24 Ni1 Al1 C9 -43.91(16) . . . . no
C24 Ni1 Al1 C11 -166.95(11) . . . . no
C24 Ni1 Al1 C12 -125.49(9) . . . . no
C24 Ni1 Al1 C13 -82.44(10) . . . . no
C24 Ni1 Al1 C21 118.33(10) . . . . no
Al1 Ni1 C1 C2 -95.75(11) . . . . no
Al1 Ni1 C1 C8 141.27(15) . . . . no
C2 Ni1 C1 C8 -123.0(2) . . . . no
C5 Ni1 C1 C2 68.44(12) . . . . no
C5 Ni1 C1 C8 -54.54(16) . . . . no
C6 Ni1 C1 C2 103.76(12) . . . . no
C6 Ni1 C1 C8 -19.22(16) . . . . no
C21 Ni1 C1 C2 -141.99(12) . . . . no
C21 Ni1 C1 C8 95.02(15) . . . . no
C22 Ni1 C1 C2 -159.02(11) . . . . no
C22 Ni1 C1 C8 78.00(17) . . . . no
C23 Ni1 C1 C2 -101.5(2) . . . . no
C23 Ni1 C1 C8 135.5(2) . . . . no
C24 Ni1 C1 C2 -65.89(14) . . . . no
C24 Ni1 C1 C8 171.13(13) . . . . no
Al1 Ni1 C2 C1 85.95(11) . . . . no
Al1 Ni1 C2 C3 -155.03(14) . . . . no
C1 Ni1 C2 C3 119.02(19) . . . . no
C5 Ni1 C2 C1 -113.83(12) . . . . no
C5 Ni1 C2 C3 5.19(15) . . . . no
C6 Ni1 C2 C1 -76.45(12) . . . . no
C6 Ni1 C2 C3 42.58(15) . . . . no
C21 Ni1 C2 C1 47.70(14) . . . . no
C21 Ni1 C2 C3 166.72(13) . . . . no
C23 Ni1 C2 C1 147.22(12) . . . . no
C23 Ni1 C2 C3 -93.76(17) . . . . no
C24 Ni1 C2 C1 131.15(11) . . . . no
C24 Ni1 C2 C3 -109.83(14) . . . . no
C1 Ni1 C5 C4 -52.36(16) . . . . no
C1 Ni1 C5 C6 67.61(14) . . . . no
C2 Ni1 C5 C4 -15.94(15) . . . . no
C2 Ni1 C5 C6 104.04(14) . . . . no
C6 Ni1 C5 C4 -120.0(2) . . . . no
C21 Ni1 C5 C4 -167.91(13) . . . . no
C21 Ni1 C5 C6 -47.9(2) . . . . no
C22 Ni1 C5 C4 165.55(14) . . . . no
C22 Ni1 C5 C6 -74.47(15) . . . . no
C23 Ni1 C5 C4 124.04(15) . . . . no
C23 Ni1 C5 C6 -115.98(14) . . . . no
C24 Ni1 C5 C4 88.54(16) . . . . no
C24 Ni1 C5 C6 -151.49(13) . . . . no
C1 Ni1 C6 C5 -114.56(14) . . . . no
C1 Ni1 C6 C7 3.83(16) . . . . no
C2 Ni1 C6 C5 -76.19(14) . . . . no
C2 Ni1 C6 C7 42.20(16) . . . . no
C5 Ni1 C6 C7 118.4(2) . . . . no
C21 Ni1 C6 C5 152.83(13) . . . . no
C21 Ni1 C6 C7 -88.78(17) . . . . no
C22 Ni1 C6 C5 115.97(14) . . . . no
C22 Ni1 C6 C7 -125.64(16) . . . . no
C23 Ni1 C6 C5 74.94(15) . . . . no
C23 Ni1 C6 C7 -166.67(14) . . . . no
C24 Ni1 C6 C5 50.6(2) . . . . no
C24 Ni1 C6 C7 168.98(14) . . . . no
Al1 Ni1 C21 C20 -132.13(18) . . . . no
Al1 Ni1 C21 C22 114.39(12) . . . . no
C1 Ni1 C21 Al1 86.78(7) . . . . no
C1 Ni1 C21 C20 -45.35(16) . . . . no
C1 Ni1 C21 C22 -158.83(11) . . . . no
C2 Ni1 C21 Al1 58.61(10) . . . . no
C2 Ni1 C21 C20 -73.52(17) . . . . no
C2 Ni1 C21 C22 173.00(11) . . . . no
C5 Ni1 C21 Al1 -155.74(12) . . . . no
C5 Ni1 C21 C20 72.1(2) . . . . no
C5 Ni1 C21 C22 -41.35(18) . . . . no
C6 Ni1 C21 Al1 173.71(7) . . . . no
C6 Ni1 C21 C20 41.58(17) . . . . no
C6 Ni1 C21 C22 -71.91(12) . . . . no
C22 Ni1 C21 Al1 -114.39(12) . . . . no
C22 Ni1 C21 C20 113.48(19) . . . . no
C23 Ni1 C21 Al1 -79.04(7) . . . . no
C23 Ni1 C21 C20 148.83(16) . . . . no
C23 Ni1 C21 C22 35.35(10) . . . . no
C24 Ni1 C21 Al1 -40.46(7) . . . . no
C24 Ni1 C21 C20 -172.60(16) . . . . no
C24 Ni1 C21 C22 73.92(11) . . . . no
Al1 Ni1 C22 C21 -44.76(9) . . . . no
Al1 Ni1 C22 C23 80.73(9) . . . . no
Al1 Ni1 C22 C27 -164.80(16) . . . . no
C1 Ni1 C22 C21 27.90(14) . . . . no
C1 Ni1 C22 C23 153.39(11) . . . . no
C1 Ni1 C22 C27 -92.14(17) . . . . no
C5 Ni1 C22 C21 156.37(11) . . . . no
C5 Ni1 C22 C23 -78.13(12) . . . . no
C5 Ni1 C22 C27 36.33(17) . . . . no
C6 Ni1 C22 C21 118.99(11) . . . . no
C6 Ni1 C22 C23 -115.52(11) . . . . no
C6 Ni1 C22 C27 -1.05(17) . . . . no
C21 Ni1 C22 C23 125.49(15) . . . . no
C21 Ni1 C22 C27 -120.0(2) . . . . no
C23 Ni1 C22 C21 -125.49(15) . . . . no
C23 Ni1 C22 C27 114.47(19) . . . . no
C24 Ni1 C22 C21 -93.87(11) . . . . no
C24 Ni1 C22 C23 31.62(10) . . . . no
C24 Ni1 C22 C27 146.09(17) . . . . no
Al1 Ni1 C23 C22 -82.36(9) . . . . no
Al1 Ni1 C23 C24 43.70(9) . . . . no
Al1 Ni1 C23 C29 164.55(16) . . . . no
C1 Ni1 C23 C22 -76.2(2) . . . . no
C1 Ni1 C23 C24 49.9(3) . . . . no
C1 Ni1 C23 C29 170.76(19) . . . . no
C2 Ni1 C23 C22 -152.20(12) . . . . no
C2 Ni1 C23 C24 -26.15(17) . . . . no
C2 Ni1 C23 C29 94.71(18) . . . . no
C5 Ni1 C23 C22 113.81(11) . . . . no
C5 Ni1 C23 C24 -120.13(11) . . . . no
C5 Ni1 C23 C29 0.72(16) . . . . no
C6 Ni1 C23 C22 76.24(12) . . . . no
C6 Ni1 C23 C24 -157.70(11) . . . . no
C6 Ni1 C23 C29 -36.85(17) . . . . no
C21 Ni1 C23 C22 -32.69(10) . . . . no
C21 Ni1 C23 C24 93.36(11) . . . . no
C21 Ni1 C23 C29 -145.78(17) . . . . no
C22 Ni1 C23 C24 126.06(15) . . . . no
C22 Ni1 C23 C29 -113.09(19) . . . . no
C24 Ni1 C23 C22 -126.06(15) . . . . no
C24 Ni1 C23 C29 120.9(2) . . . . no
Al1 Ni1 C24 C23 -116.06(12) . . . . no
Al1 Ni1 C24 C25 133.7(2) . . . . no
C1 Ni1 C24 Al1 -44.02(11) . . . . no
C1 Ni1 C24 C23 -160.07(12) . . . . no
C1 Ni1 C24 C25 89.67(18) . . . . no
C2 Ni1 C24 Al1 -80.99(8) . . . . no
C2 Ni1 C24 C23 162.95(11) . . . . no
C2 Ni1 C24 C25 52.69(18) . . . . no
C5 Ni1 C24 Al1 -173.12(8) . . . . no
C5 Ni1 C24 C23 70.82(13) . . . . no
C5 Ni1 C24 C25 -39.44(19) . . . . no
C6 Ni1 C24 Al1 154.69(12) . . . . no
C6 Ni1 C24 C23 38.63(19) . . . . no
C6 Ni1 C24 C25 -71.6(2) . . . . no
C21 Ni1 C24 Al1 40.93(7) . . . . no
C21 Ni1 C24 C23 -75.12(11) . . . . no
C21 Ni1 C24 C25 174.62(18) . . . . no
C22 Ni1 C24 Al1 80.79(7) . . . . no
C22 Ni1 C24 C23 -35.27(11) . . . . no
C22 Ni1 C24 C25 -145.53(18) . . . . no
C23 Ni1 C24 Al1 116.06(12) . . . . no
C23 Ni1 C24 C25 -110.3(2) . . . . no
Ni1 Al1 C9 C10 -175.41(12) . . . . no
Ni1 Al1 C9 C13 -58.10(19) . . . . no
Ni1 Al1 C9 C14 64.5(3) . . . . no
C10 Al1 C9 C13 117.31(17) . . . . no
C10 Al1 C9 C14 -120.1(2) . . . . no
C11 Al1 C9 C10 -37.31(12) . . . . no
C11 Al1 C9 C13 79.99(12) . . . . no
C11 Al1 C9 C14 -157.4(2) . . . . no
C12 Al1 C9 C10 -79.74(13) . . . . no
C12 Al1 C9 C13 37.56(11) . . . . no
C12 Al1 C9 C14 160.2(2) . . . . no
C13 Al1 C9 C10 -117.31(17) . . . . no
C13 Al1 C9 C14 122.6(2) . . . . no
C21 Al1 C9 C10 33.7(2) . . . . no
C21 Al1 C9 C13 151.00(15) . . . . no
C21 Al1 C9 C14 -86.4(2) . . . . no
C24 Al1 C9 C10 148.24(13) . . . . no
C24 Al1 C9 C13 -94.45(12) . . . . no
C24 Al1 C9 C14 28.1(2) . . . . no
C9 Al1 C10 C11 -116.65(17) . . . . no
C9 Al1 C10 C15 121.8(2) . . . . no
C11 Al1 C10 C9 116.65(17) . . . . no
C11 Al1 C10 C15 -121.6(2) . . . . no
C12 Al1 C10 C9 79.17(13) . . . . no
C12 Al1 C10 C11 -37.48(11) . . . . no
C12 Al1 C10 C15 -159.05(19) . . . . no
C13 Al1 C10 C9 36.69(12) . . . . no
C13 Al1 C10 C11 -79.96(12) . . . . no
C13 Al1 C10 C15 158.47(19) . . . . no
C21 Al1 C10 C9 -161.81(13) . . . . no
C21 Al1 C10 C11 81.54(13) . . . . no
C21 Al1 C10 C15 -40.03(19) . . . . no
C24 Al1 C10 C9 -45.09(17) . . . . no
C24 Al1 C10 C11 -161.74(12) . . . . no
C24 Al1 C10 C15 76.69(19) . . . . no
Ni1 Al1 C11 C10 -166.53(9) . . . . no
Ni1 Al1 C11 C12 76.22(12) . . . . no
Ni1 Al1 C11 C16 -44.6(2) . . . . no
C9 Al1 C11 C10 37.56(11) . . . . no
C9 Al1 C11 C12 -79.69(12) . . . . no
C9 Al1 C11 C16 159.5(2) . . . . no
C10 Al1 C11 C12 -117.25(16) . . . . no
C10 Al1 C11 C16 122.0(2) . . . . no
C12 Al1 C11 C10 117.25(16) . . . . no
C12 Al1 C11 C16 -120.8(2) . . . . no
C13 Al1 C11 C10 78.85(12) . . . . no
C13 Al1 C11 C12 -38.41(11) . . . . no
C13 Al1 C11 C16 -159.2(2) . . . . no
C21 Al1 C11 C10 -112.68(12) . . . . no
C21 Al1 C11 C12 130.07(12) . . . . no
C21 Al1 C11 C16 9.3(2) . . . . no
Ni1 Al1 C12 C11 -129.93(10) . . . . no
Ni1 Al1 C12 C13 114.82(11) . . . . no
Ni1 Al1 C12 C17 -7.2(2) . . . . no
C9 Al1 C12 C11 78.76(12) . . . . no
C9 Al1 C12 C13 -36.49(11) . . . . no
C9 Al1 C12 C17 -158.5(2) . . . . no
C10 Al1 C12 C11 36.87(11) . . . . no
C10 Al1 C12 C13 -78.39(12) . . . . no
C10 Al1 C12 C17 159.6(2) . . . . no
C11 Al1 C12 C13 -115.25(16) . . . . no
C11 Al1 C12 C17 122.8(2) . . . . no
C13 Al1 C12 C11 115.25(16) . . . . no
C13 Al1 C12 C17 -122.0(2) . . . . no
C21 Al1 C12 C11 -66.11(14) . . . . no
C21 Al1 C12 C13 178.64(12) . . . . no
C21 Al1 C12 C17 56.7(2) . . . . no
C24 Al1 C12 C11 161.73(12) . . . . no
C24 Al1 C12 C13 46.48(16) . . . . no
C24 Al1 C12 C17 -75.5(2) . . . . no
Ni1 Al1 C13 C9 153.17(9) . . . . no
Ni1 Al1 C13 C12 -89.41(12) . . . . no
Ni1 Al1 C13 C18 29.1(2) . . . . no
C9 Al1 C13 C12 117.42(16) . . . . no
C9 Al1 C13 C18 -124.1(2) . . . . no
C10 Al1 C13 C9 -37.33(11) . . . . no
C10 Al1 C13 C12 80.09(12) . . . . no
C10 Al1 C13 C18 -161.4(2) . . . . no
C11 Al1 C13 C9 -79.08(12) . . . . no
C11 Al1 C13 C12 38.34(11) . . . . no
C11 Al1 C13 C18 156.9(2) . . . . no
C12 Al1 C13 C9 -117.42(16) . . . . no
C12 Al1 C13 C18 118.5(2) . . . . no
C24 Al1 C13 C9 95.41(12) . . . . no
C24 Al1 C13 C12 -147.18(12) . . . . no
C24 Al1 C13 C18 -28.7(2) . . . . no
Ni1 Al1 C21 C20 122.9(2) . . . . no
Ni1 Al1 C21 C22 -61.51(12) . . . . no
C9 Al1 C21 Ni1 165.13(12) . . . . no
C9 Al1 C21 C20 -71.9(3) . . . . no
C9 Al1 C21 C22 103.61(18) . . . . no
C10 Al1 C21 Ni1 -173.28(7) . . . . no
C10 Al1 C21 C20 -50.4(2) . . . . no
C10 Al1 C21 C22 125.20(13) . . . . no
C11 Al1 C21 Ni1 -135.79(7) . . . . no
C11 Al1 C21 C20 -12.9(2) . . . . no
C11 Al1 C21 C22 162.70(13) . . . . no
C12 Al1 C21 Ni1 -100.99(9) . . . . no
C12 Al1 C21 C20 21.9(2) . . . . no
C12 Al1 C21 C22 -162.50(12) . . . . no
C24 Al1 C21 Ni1 46.60(8) . . . . no
C24 Al1 C21 C20 169.5(2) . . . . no
C24 Al1 C21 C22 -14.92(15) . . . . no
Ni1 Al1 C24 C23 59.33(12) . . . . no
Ni1 Al1 C24 C25 -131.9(2) . . . . no
C9 Al1 C24 Ni1 162.28(7) . . . . no
C9 Al1 C24 C23 -138.39(14) . . . . no
C9 Al1 C24 C25 30.4(2) . . . . no
C10 Al1 C24 Ni1 -171.91(8) . . . . no
C10 Al1 C24 C23 -112.59(15) . . . . no
C10 Al1 C24 C25 56.2(2) . . . . no
C12 Al1 C24 Ni1 98.49(10) . . . . no
C12 Al1 C24 C23 157.81(13) . . . . no
C12 Al1 C24 C25 -33.4(2) . . . . no
C13 Al1 C24 Ni1 125.20(7) . . . . no
C13 Al1 C24 C23 -175.47(14) . . . . no
C13 Al1 C24 C25 -6.7(2) . . . . no
C21 Al1 C24 Ni1 -44.98(7) . . . . no
C21 Al1 C24 C23 14.35(15) . . . . no
C21 Al1 C24 C25 -176.9(2) . . . . no
Ni1 C1 C2 C3 -102.8(2) . . . . no
C8 C1 C2 Ni1 100.0(2) . . . . no
C8 C1 C2 C3 -2.8(4) . . . . no
Ni1 C1 C8 C7 31.8(3) . . . . no
C2 C1 C8 C7 -47.9(4) . . . . no
Ni1 C2 C3 C4 6.8(2) . . . . no
C1 C2 C3 C4 86.0(3) . . . . no
C2 C3 C4 C5 -20.6(3) . . . . no
C3 C4 C5 Ni1 23.7(2) . . . . no
C3 C4 C5 C6 -56.1(3) . . . . no
Ni1 C5 C6 C7 -101.80(17) . . . . no
C4 C5 C6 Ni1 101.56(18) . . . . no
C4 C5 C6 C7 -0.2(3) . . . . no
Ni1 C6 C7 C8 12.6(2) . . . . no
C5 C6 C7 C8 91.7(3) . . . . no
C6 C7 C8 C1 -29.7(3) . . . . no
Al1 C9 C10 C11 63.25(12) . . . . no
Al1 C9 C10 C15 -117.70(18) . . . . no
C13 C9 C10 Al1 -62.25(13) . . . . no
C13 C9 C10 C11 1.0(2) . . . . no
C13 C9 C10 C15 -179.95(17) . . . . no
C14 C9 C10 Al1 116.09(18) . . . . no
C14 C9 C10 C11 179.34(16) . . . . no
C14 C9 C10 C15 -1.6(3) . . . . no
Al1 C9 C13 C12 -61.54(12) . . . . no
Al1 C9 C13 C18 122.7(2) . . . . no
C10 C9 C13 Al1 61.95(12) . . . . no
C10 C9 C13 C12 0.4(2) . . . . no
C10 C9 C13 C18 -175.3(2) . . . . no
C14 C9 C13 Al1 -116.35(18) . . . . no
C14 C9 C13 C12 -177.89(17) . . . . no
C14 C9 C13 C18 6.4(3) . . . . no
Al1 C10 C11 C12 61.88(12) . . . . no
Al1 C10 C11 C16 -122.65(18) . . . . no
C9 C10 C11 Al1 -63.90(12) . . . . no
C9 C10 C11 C12 -2.0(2) . . . . no
C9 C10 C11 C16 173.45(17) . . . . no
C15 C10 C11 Al1 117.06(18) . . . . no
C15 C10 C11 C12 178.93(17) . . . . no
C15 C10 C11 C16 -5.6(3) . . . . no
Al1 C11 C12 C13 65.15(12) . . . . no
Al1 C11 C12 C17 -126.95(18) . . . . no
C10 C11 C12 Al1 -62.89(12) . . . . no
C10 C11 C12 C13 2.3(2) . . . . no
C10 C11 C12 C17 170.17(17) . . . . no
C16 C11 C12 Al1 121.64(18) . . . . no
C16 C11 C12 C13 -173.22(17) . . . . no
C16 C11 C12 C17 -5.3(3) . . . . no
Al1 C12 C13 C9 63.23(13) . . . . no
Al1 C12 C13 C18 -120.9(2) . . . . no
C11 C12 C13 Al1 -64.88(12) . . . . no
C11 C12 C13 C9 -1.7(2) . . . . no
C11 C12 C13 C18 174.25(19) . . . . no
C17 C12 C13 Al1 127.09(18) . . . . no
C17 C12 C13 C9 -169.68(17) . . . . no
C17 C12 C13 C18 6.2(3) . . . . no
C19 C20 C21 Ni1 -164.32(15) . . . . no
C19 C20 C21 Al1 90.6(2) . . . . no
C19 C20 C21 C22 -84.4(2) . . . . no
Ni1 C21 C22 C23 -58.22(15) . . . . no
Ni1 C21 C22 C27 123.53(19) . . . . no
Al1 C21 C22 Ni1 70.59(9) . . . . no
Al1 C21 C22 C23 12.4(2) . . . . no
Al1 C21 C22 C27 -165.88(16) . . . . no
C20 C21 C22 Ni1 -113.34(18) . . . . no
C20 C21 C22 C23 -171.56(18) . . . . no
C20 C21 C22 C27 10.2(3) . . . . no
Ni1 C22 C23 C24 -61.85(16) . . . . no
Ni1 C22 C23 C29 119.10(18) . . . . no
C21 C22 C23 Ni1 60.74(15) . . . . no
C21 C22 C23 C24 -1.1(3) . . . . no
C21 C22 C23 C29 179.84(18) . . . . no
C27 C22 C23 Ni1 -120.96(18) . . . . no
C27 C22 C23 C24 177.19(18) . . . . no
C27 C22 C23 C29 -1.9(3) . . . . no
Ni1 C22 C27 C28 -171.87(14) . . . . no
C21 C22 C27 C28 93.2(2) . . . . no
C23 C22 C27 C28 -85.0(2) . . . . no
Ni1 C23 C24 Al1 -67.88(10) . . . . no
Ni1 C23 C24 C25 121.98(18) . . . . no
C22 C23 C24 Ni1 57.03(15) . . . . no
C22 C23 C24 Al1 -10.9(2) . . . . no
C22 C23 C24 C25 179.02(17) . . . . no
C29 C23 C24 Ni1 -123.93(19) . . . . no
C29 C23 C24 Al1 168.18(16) . . . . no
C29 C23 C24 C25 -2.0(3) . . . . no
Ni1 C23 C29 C30 -179.55(13) . . . . no
C22 C23 C29 C30 96.8(2) . . . . no
C24 C23 C29 C30 -82.2(2) . . . . no
Ni1 C24 C25 C26 -5.6(3) . . . . no
Al1 C24 C25 C26 105.3(2) . . . . no
C23 C24 C25 C26 -87.1(2) . . . . 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
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
