# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_2410
_database_code_depnum_ccdc_archive 'CCDC 1034633'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2012 & ZCIF'
_chemical_name_systematic        
;
Al-complex AlPh2pz
;
_chemical_name_common            Al-complex
_chemical_formula_moiety         'C90 H66 Al2 N12 Na2, C7 H8'
_chemical_formula_sum            'C97 H74 Al2 N12 Na2'
_chemical_formula_weight         1507.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8421(7)
_cell_length_b                   12.1075(7)
_cell_length_c                   15.5072(10)
_cell_angle_alpha                79.8104(10)
_cell_angle_beta                 85.2777(10)
_cell_angle_gamma                80.2888(9)
_cell_volume                     1971.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17356
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      32.1

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32694
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11388
_reflns_number_gt                9858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2012'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0100P)²+1.3130P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11388
_refine_ls_number_parameters     581
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.88813(3) 0.05011(2) 0.51686(2) 0.01323(6) Uani 1 1 d . . . . .
Na1 Na 0.93153(4) 0.17525(4) 0.30153(3) 0.01936(9) Uani 1 1 d . . . . .
N1 N 0.80302(8) 0.01743(7) 0.62892(5) 0.01442(16) Uani 1 1 d . . . . .
N2 N 0.86367(8) -0.07495(7) 0.68249(5) 0.01530(16) Uani 1 1 d . . . . .
C1 C 0.70379(9) 0.06920(8) 0.67536(7) 0.01531(18) Uani 1 1 d . . . . .
C2 C 0.80160(10) -0.08001(9) 0.76141(7) 0.01668(19) Uani 1 1 d . . . . .
C3 C 0.70040(10) 0.00892(9) 0.76030(7) 0.01771(19) Uani 1 1 d . . . . .
H3 H 0.6421 0.0246 0.8074 0.026(4) Uiso 1 1 calc R . . . .
C11 C 0.62023(9) 0.17364(8) 0.63960(7) 0.01612(18) Uani 1 1 d . . . . .
C12 C 0.59623(10) 0.20439(9) 0.55051(7) 0.01792(19) Uani 1 1 d . . . . .
H12 H 0.6323 0.1553 0.5105 0.021(3) Uiso 1 1 calc R . . . .
C13 C 0.51996(10) 0.30629(9) 0.51984(8) 0.0216(2) Uani 1 1 d . . . . .
H13 H 0.5059 0.3269 0.4590 0.031(4) Uiso 1 1 calc R . . . .
C14 C 0.46453(11) 0.37775(9) 0.57768(8) 0.0250(2) Uani 1 1 d . . . . .
H14 H 0.4127 0.4471 0.5566 0.031(4) Uiso 1 1 calc R . . . .
C15 C 0.48541(11) 0.34715(10) 0.66668(8) 0.0247(2) Uani 1 1 d . . . . .
H15 H 0.4467 0.3953 0.7067 0.029(4) Uiso 1 1 calc R . . . .
C16 C 0.56279(10) 0.24629(9) 0.69731(7) 0.0203(2) Uani 1 1 d . . . . .
H16 H 0.5769 0.2264 0.7582 0.023(3) Uiso 1 1 calc R . . . .
C21 C 0.84998(10) -0.16743(9) 0.83479(7) 0.0195(2) Uani 1 1 d . . . . .
C22 C 0.90546(11) -0.27660(10) 0.82133(8) 0.0245(2) Uani 1 1 d . . . . .
H22 H 0.9058 -0.2974 0.7650 0.027(4) Uiso 1 1 calc R . . . .
C23 C 0.96030(12) -0.35504(11) 0.89007(9) 0.0342(3) Uani 1 1 d . . . . .
H23 H 0.9997 -0.4282 0.8800 0.037(4) Uiso 1 1 calc R . . . .
C24 C 0.95733(13) -0.32634(13) 0.97298(9) 0.0389(3) Uani 1 1 d . . . . .
H24 H 0.9951 -0.3796 1.0197 0.050(5) Uiso 1 1 calc R . . . .
C25 C 0.89905(13) -0.21971(13) 0.98763(8) 0.0349(3) Uani 1 1 d . . . . .
H25 H 0.8948 -0.2008 1.0448 0.043(5) Uiso 1 1 calc R . . . .
C26 C 0.84679(12) -0.14028(11) 0.91892(7) 0.0257(2) Uani 1 1 d . . . . .
H26 H 0.8086 -0.0669 0.9293 0.031(4) Uiso 1 1 calc R . . . .
N4 N 0.77790(8) 0.01230(7) 0.43757(5) 0.01525(16) Uani 1 1 d . . . . .
N5 N 0.77647(8) 0.06225(7) 0.35034(6) 0.01648(16) Uani 1 1 d . . . . .
C4 C 0.72041(9) -0.08208(8) 0.44825(7) 0.01593(18) Uani 1 1 d . . . . .
C5 C 0.71666(9) -0.00033(9) 0.30919(7) 0.01713(19) Uani 1 1 d . . . . .
C6 C 0.68051(10) -0.09286(9) 0.36826(7) 0.01846(19) Uani 1 1 d . . . . .
H6 H 0.6379 -0.1503 0.3559 0.026(4) Uiso 1 1 calc R . . . .
C41 C 0.70659(10) -0.15930(9) 0.53308(7) 0.01724(19) Uani 1 1 d . . . . .
C42 C 0.60739(11) -0.13486(10) 0.59357(7) 0.0214(2) Uani 1 1 d . . . . .
H42 H 0.5511 -0.0654 0.5826 0.028(4) Uiso 1 1 calc R . . . .
C43 C 0.59063(12) -0.21205(11) 0.67000(8) 0.0281(2) Uani 1 1 d . . . . .
H43 H 0.5233 -0.1950 0.7112 0.037(4) Uiso 1 1 calc R . . . .
C44 C 0.67249(14) -0.31390(11) 0.68597(8) 0.0312(3) Uani 1 1 d . . . . .
H44 H 0.6600 -0.3672 0.7375 0.041(4) Uiso 1 1 calc R . . . .
C45 C 0.77238(13) -0.33804(10) 0.62685(8) 0.0287(3) Uani 1 1 d . . . . .
H45 H 0.8291 -0.4071 0.6385 0.037(4) Uiso 1 1 calc R . . . .
C46 C 0.78961(11) -0.26116(9) 0.55042(7) 0.0221(2) Uani 1 1 d . . . . .
H46 H 0.8580 -0.2780 0.5100 0.027(4) Uiso 1 1 calc R . . . .
C51 C 0.69688(10) 0.03088(9) 0.21447(7) 0.0193(2) Uani 1 1 d . . . . .
C52 C 0.71637(12) 0.13684(10) 0.16761(8) 0.0276(2) Uani 1 1 d . . . . .
H52 H 0.7412 0.1908 0.1976 0.035(4) Uiso 1 1 calc R . . . .
C53 C 0.70000(15) 0.16458(12) 0.07782(8) 0.0364(3) Uani 1 1 d . . . . .
H53 H 0.7154 0.2364 0.0468 0.044(5) Uiso 1 1 calc R . . . .
C54 C 0.66126(14) 0.08775(12) 0.03361(8) 0.0355(3) Uani 1 1 d . . . . .
H54 H 0.6496 0.1067 -0.0276 0.045(5) Uiso 1 1 calc R . . . .
C55 C 0.63959(13) -0.01708(12) 0.07928(8) 0.0314(3) Uani 1 1 d . . . . .
H55 H 0.6120 -0.0696 0.0493 0.035(4) Uiso 1 1 calc R . . . .
C56 C 0.65805(11) -0.04593(11) 0.16886(7) 0.0246(2) Uani 1 1 d . . . . .
H56 H 0.6441 -0.1185 0.1992 0.029(4) Uiso 1 1 calc R . . . .
N7 N 0.88262(8) 0.21115(7) 0.50657(6) 0.01661(16) Uani 1 1 d . . . . .
N8 N 0.86439(8) 0.26411(7) 0.42205(6) 0.01783(17) Uani 1 1 d . . . . .
C7 C 0.87993(9) 0.29124(9) 0.55914(7) 0.01753(19) Uani 1 1 d . . . . .
C8 C 0.84885(10) 0.37656(9) 0.42219(7) 0.0190(2) Uani 1 1 d . . . . .
C9 C 0.85867(10) 0.39795(9) 0.50705(8) 0.0207(2) Uani 1 1 d . . . . .
H9 H 0.8522 0.4698 0.5251 0.028(4) Uiso 1 1 calc R . . . .
C71 C 0.89542(10) 0.26057(9) 0.65437(7) 0.0188(2) Uani 1 1 d . . . . .
C72 C 0.97537(10) 0.16255(9) 0.68977(7) 0.0203(2) Uani 1 1 d . . . . .
H72 H 1.0268 0.1185 0.6516 0.022(3) Uiso 1 1 calc R . . . .
C73 C 0.98046(11) 0.12892(11) 0.78023(8) 0.0256(2) Uani 1 1 d . . . . .
H73 H 1.0333 0.0611 0.8034 0.031(4) Uiso 1 1 calc R . . . .
C74 C 0.90811(12) 0.19470(12) 0.83659(8) 0.0301(3) Uani 1 1 d . . . . .
H74 H 0.9096 0.1709 0.8983 0.039(4) Uiso 1 1 calc R . . . .
C75 C 0.83375(12) 0.29528(12) 0.80221(8) 0.0305(3) Uani 1 1 d . . . . .
H75 H 0.7875 0.3421 0.8406 0.036(4) Uiso 1 1 calc R . . . .
C76 C 0.82649(11) 0.32809(10) 0.71184(8) 0.0242(2) Uani 1 1 d . . . . .
H76 H 0.7745 0.3966 0.6890 0.029(4) Uiso 1 1 calc R . . . .
C81 C 0.82301(10) 0.45373(9) 0.33860(8) 0.0216(2) Uani 1 1 d . . . . .
C82 C 0.75925(11) 0.41947(10) 0.27562(8) 0.0252(2) Uani 1 1 d . . . . .
H82 H 0.7307 0.3481 0.2880 0.030(4) Uiso 1 1 calc R . . . .
C83 C 0.73720(13) 0.48889(11) 0.19494(8) 0.0323(3) Uani 1 1 d . . . . .
H83 H 0.6955 0.4643 0.1520 0.034(4) Uiso 1 1 calc R . . . .
C84 C 0.77670(13) 0.59456(12) 0.17757(9) 0.0375(3) Uani 1 1 d . . . . .
H84 H 0.7619 0.6422 0.1226 0.045(5) Uiso 1 1 calc R . . . .
C85 C 0.83738(13) 0.63025(11) 0.24005(10) 0.0372(3) Uani 1 1 d . . . . .
H85 H 0.8630 0.7030 0.2281 0.044(5) Uiso 1 1 calc R . . . .
C86 C 0.86132(12) 0.56053(10) 0.32034(9) 0.0292(3) Uani 1 1 d . . . . .
H86 H 0.9037 0.5855 0.3628 0.036(4) Uiso 1 1 calc R . . . .
C1A C 0.4003(4) 0.3283(4) 0.0493(3) 0.0505(9) Uani 0.5 1 d . U P A -1
H1A1 H 0.4335 0.2811 0.1030 0.080(8) Uiso 0.5 1 calc R . P A -1
H1A2 H 0.4142 0.2840 0.0013 0.080(8) Uiso 0.5 1 calc R . P A -1
H1A3 H 0.3103 0.3536 0.0590 0.080(8) Uiso 0.5 1 calc R . P A -1
C2A C 0.4665(3) 0.4304(3) 0.02557(19) 0.0372(6) Uani 0.5 1 d D U P A -1
C3A C 0.5554(3) 0.4394(4) -0.0450(2) 0.0412(8) Uani 0.5 1 d D U P A -1
H3A H 0.5735 0.3811 -0.0800 0.069(14) Uiso 0.5 1 calc R . P A -1
C4A C 0.6175(3) 0.5334(3) -0.0641(2) 0.0499(8) Uani 0.5 1 d D U P A -1
H4A H 0.6794 0.5374 -0.1111 0.058(11) Uiso 0.5 1 calc R . P A -1
C5A C 0.5908(4) 0.6198(3) -0.0162(3) 0.0536(10) Uani 0.5 1 d D U P A -1
H5A H 0.6323 0.6843 -0.0306 0.08(2) Uiso 0.5 1 calc R . P A -1
C6A C 0.5021(4) 0.6123(3) 0.0539(2) 0.0524(8) Uani 0.5 1 d D U P A -1
H6A H 0.4828 0.6717 0.0878 0.070(13) Uiso 0.5 1 calc R . P A -1
C7A C 0.4418(4) 0.5172(3) 0.0739(3) 0.0425(8) Uani 0.5 1 d D U P A -1
H7A H 0.3821 0.5123 0.1223 0.050(10) Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9088(9) . ?
Al1 N7 1.9192(9) . ?
Al1 N4 1.9430(9) . ?
Al1 Al1 2.5794(6) 2_756 ?
Al1 Na1 3.4437(5) . ?
Na1 N8 2.3246(10) . ?
Na1 N5 2.3390(10) . ?
Na1 N2 2.3538(10) 2_756 ?
Na1 C22 2.7585(12) 2_756 ?
Na1 C21 3.0430(11) 2_756 ?
Na1 C2 3.0760(11) 2_756 ?
N1 C1 1.3688(13) . ?
N1 N2 1.3736(11) . ?
N2 C2 1.3440(13) . ?
N2 Na1 2.3538(10) 2_756 ?
C1 C3 1.3893(14) . ?
C1 C11 1.4749(14) . ?
C2 C3 1.4005(14) . ?
C2 C21 1.4748(14) . ?
C2 Na1 3.0760(11) 2_756 ?
C3 H3 0.9500 . ?
C11 C12 1.3998(14) . ?
C11 C16 1.4015(14) . ?
C12 C13 1.3947(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.3872(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3912(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3912(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.3971(16) . ?
C21 C22 1.4004(16) . ?
C21 Na1 3.0429(11) 2_756 ?
C22 C23 1.3955(16) . ?
C22 Na1 2.7585(12) 2_756 ?
C22 H22 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3908(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N4 C4 1.3705(13) . ?
N4 N5 1.3807(11) . ?
N5 C5 1.3442(13) . ?
C4 C6 1.3811(14) . ?
C4 C41 1.4855(14) . ?
C5 C6 1.4049(14) . ?
C5 C51 1.4746(14) . ?
C6 H6 0.9500 . ?
C41 C42 1.3961(15) . ?
C41 C46 1.3970(15) . ?
C42 C43 1.3932(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.3888(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.3869(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3921(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3982(16) . ?
C51 C56 1.3986(16) . ?
C52 C53 1.3922(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.3937(16) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N7 N8 1.3676(12) . ?
N7 C7 1.3682(13) . ?
N8 C8 1.3438(13) . ?
C7 C9 1.3914(14) . ?
C7 C71 1.4740(15) . ?
C8 C9 1.4010(16) . ?
C8 C81 1.4747(15) . ?
C9 H9 0.9500 . ?
C71 C72 1.4007(15) . ?
C71 C76 1.4010(15) . ?
C72 C73 1.3927(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.3914(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.3882(19) . ?
C74 H74 0.9500 . ?
C75 C76 1.3924(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.3982(17) . ?
C81 C86 1.3990(15) . ?
C82 C83 1.3922(17) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.3920(18) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C1A C2A 1.508(5) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C7A 1.374(5) . ?
C2A C3A 1.399(4) . ?
C3A C4A 1.394(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.366(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.394(5) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N7 100.68(4) . . ?
N1 Al1 N4 103.00(4) . . ?
N7 Al1 N4 112.10(4) . . ?
N1 Al1 Al1 121.73(3) . 2_756 ?
N7 Al1 Al1 111.23(3) . 2_756 ?
N4 Al1 Al1 107.79(3) . 2_756 ?
N1 Al1 Na1 157.73(3) . . ?
N7 Al1 Na1 68.57(3) . . ?
N4 Al1 Na1 65.92(3) . . ?
Al1 Al1 Na1 80.524(15) 2_756 . ?
N8 Na1 N5 85.60(3) . . ?
N8 Na1 N2 110.71(4) . 2_756 ?
N5 Na1 N2 113.22(3) . 2_756 ?
N8 Na1 C22 117.17(4) . 2_756 ?
N5 Na1 C22 155.02(4) . 2_756 ?
N2 Na1 C22 70.10(3) 2_756 2_756 ?
N8 Na1 C21 138.26(4) . 2_756 ?
N5 Na1 C21 135.01(3) . 2_756 ?
N2 Na1 C21 51.67(3) 2_756 2_756 ?
C22 Na1 C21 27.37(3) 2_756 2_756 ?
N8 Na1 C2 129.70(3) . 2_756 ?
N5 Na1 C2 123.48(3) . 2_756 ?
N2 Na1 C2 24.32(3) 2_756 2_756 ?
C22 Na1 C2 50.52(3) 2_756 2_756 ?
C21 Na1 C2 27.89(3) 2_756 2_756 ?
N8 Na1 Al1 52.11(2) . . ?
N5 Na1 Al1 56.66(2) . . ?
N2 Na1 Al1 83.14(2) 2_756 . ?
C22 Na1 Al1 145.27(3) 2_756 . ?
C21 Na1 Al1 134.80(2) 2_756 . ?
C2 Na1 Al1 107.06(2) 2_756 . ?
C1 N1 N2 109.34(8) . . ?
C1 N1 Al1 136.78(7) . . ?
N2 N1 Al1 113.33(6) . . ?
C2 N2 N1 106.74(8) . . ?
C2 N2 Na1 109.53(7) . 2_756 ?
N1 N2 Na1 138.15(6) . 2_756 ?
N1 C1 C3 108.19(9) . . ?
N1 C1 C11 124.30(9) . . ?
C3 C1 C11 127.47(9) . . ?
N2 C2 C3 110.67(9) . . ?
N2 C2 C21 119.21(9) . . ?
C3 C2 C21 129.98(9) . . ?
N2 C2 Na1 46.16(5) . 2_756 ?
C3 C2 Na1 150.76(7) . 2_756 ?
C21 C2 Na1 74.81(6) . 2_756 ?
C1 C3 C2 105.06(9) . . ?
C1 C3 H3 127.5 . . ?
C2 C3 H3 127.5 . . ?
C12 C11 C16 118.26(10) . . ?
C12 C11 C1 123.16(9) . . ?
C16 C11 C1 118.57(9) . . ?
C13 C12 C11 120.70(10) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.35(11) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.58(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.21(11) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.88(11) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 118.66(10) . . ?
C26 C21 C2 119.95(10) . . ?
C22 C21 C2 121.31(10) . . ?
C26 C21 Na1 128.10(8) . 2_756 ?
C22 C21 Na1 64.93(6) . 2_756 ?
C2 C21 Na1 77.30(6) . 2_756 ?
C23 C22 C21 120.44(12) . . ?
C23 C22 Na1 116.08(8) . 2_756 ?
C21 C22 Na1 87.70(6) . 2_756 ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Na1 C22 H22 66.3 2_756 . ?
C24 C23 C22 120.12(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.86(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.26(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.61(12) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C4 N4 N5 108.67(8) . . ?
C4 N4 Al1 127.60(7) . . ?
N5 N4 Al1 121.38(6) . . ?
C5 N5 N4 106.82(8) . . ?
C5 N5 Na1 132.13(7) . . ?
N4 N5 Na1 115.66(6) . . ?
N4 C4 C6 108.96(9) . . ?
N4 C4 C41 124.19(9) . . ?
C6 C4 C41 126.84(9) . . ?
N5 C5 C6 110.66(9) . . ?
N5 C5 C51 120.98(9) . . ?
C6 C5 C51 128.36(10) . . ?
C4 C6 C5 104.87(9) . . ?
C4 C6 H6 127.6 . . ?
C5 C6 H6 127.6 . . ?
C42 C41 C46 119.38(10) . . ?
C42 C41 C4 120.94(10) . . ?
C46 C41 C4 119.57(9) . . ?
C43 C42 C41 120.23(11) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.95(11) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.16(11) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.10(11) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.15(11) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C51 C56 118.08(10) . . ?
C52 C51 C5 121.56(10) . . ?
C56 C51 C5 120.36(10) . . ?
C53 C52 C51 121.11(12) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.13(13) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.55(12) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.48(12) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.63(12) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
N8 N7 C7 109.32(8) . . ?
N8 N7 Al1 110.95(6) . . ?
C7 N7 Al1 139.38(7) . . ?
C8 N8 N7 107.17(9) . . ?
C8 N8 Na1 125.60(7) . . ?
N7 N8 Na1 122.75(6) . . ?
N7 C7 C9 108.09(9) . . ?
N7 C7 C71 122.23(9) . . ?
C9 C7 C71 129.67(10) . . ?
N8 C8 C9 110.31(9) . . ?
N8 C8 C81 118.04(10) . . ?
C9 C8 C81 131.64(10) . . ?
C7 C9 C8 105.11(9) . . ?
C7 C9 H9 127.4 . . ?
C8 C9 H9 127.4 . . ?
C72 C71 C76 118.54(10) . . ?
C72 C71 C7 121.41(10) . . ?
C76 C71 C7 120.02(10) . . ?
C73 C72 C71 120.81(11) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 119.96(12) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.69(12) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.50(11) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 120.35(11) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
C82 C81 C86 118.94(11) . . ?
C82 C81 C8 119.42(10) . . ?
C86 C81 C8 121.64(11) . . ?
C83 C82 C81 120.72(12) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C84 C83 C82 119.60(13) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 120.14(12) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.52(12) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 120.05(13) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C7A C2A C3A 118.1(3) . . ?
C7A C2A C1A 120.5(3) . . ?
C3A C2A C1A 121.5(3) . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C5A C4A C3A 121.0(3) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 119.3(4) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A C7A 119.6(4) . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A H6A 120.2 . . ?
C2A C7A C6A 121.7(4) . . ?
C2A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?

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 N1 N2 C2 0.19(11) . . . . ?
Al1 N1 N2 C2 173.22(7) . . . . ?
C1 N1 N2 Na1 -149.02(8) . . . 2_756 ?
Al1 N1 N2 Na1 24.01(12) . . . 2_756 ?
N2 N1 C1 C3 -0.10(11) . . . . ?
Al1 N1 C1 C3 -170.74(8) . . . . ?
N2 N1 C1 C11 177.72(9) . . . . ?
Al1 N1 C1 C11 7.08(16) . . . . ?
N1 N2 C2 C3 -0.21(11) . . . . ?
Na1 N2 C2 C3 158.55(7) 2_756 . . . ?
N1 N2 C2 C21 -176.33(9) . . . . ?
Na1 N2 C2 C21 -17.58(11) 2_756 . . . ?
N1 N2 C2 Na1 -158.75(10) . . . 2_756 ?
N1 C1 C3 C2 -0.02(11) . . . . ?
C11 C1 C3 C2 -177.75(10) . . . . ?
N2 C2 C3 C1 0.14(12) . . . . ?
C21 C2 C3 C1 175.73(11) . . . . ?
Na1 C2 C3 C1 32.82(19) 2_756 . . . ?
N1 C1 C11 C12 28.34(15) . . . . ?
C3 C1 C11 C12 -154.27(11) . . . . ?
N1 C1 C11 C16 -151.09(10) . . . . ?
C3 C1 C11 C16 26.30(16) . . . . ?
C16 C11 C12 C13 1.80(15) . . . . ?
C1 C11 C12 C13 -177.63(10) . . . . ?
C11 C12 C13 C14 -1.34(16) . . . . ?
C12 C13 C14 C15 -0.03(17) . . . . ?
C13 C14 C15 C16 0.90(17) . . . . ?
C14 C15 C16 C11 -0.41(17) . . . . ?
C12 C11 C16 C15 -0.93(15) . . . . ?
C1 C11 C16 C15 178.53(10) . . . . ?
N2 C2 C21 C26 139.93(11) . . . . ?
C3 C2 C21 C26 -35.34(17) . . . . ?
Na1 C2 C21 C26 126.88(10) 2_756 . . . ?
N2 C2 C21 C22 -36.76(15) . . . . ?
C3 C2 C21 C22 147.97(12) . . . . ?
Na1 C2 C21 C22 -49.80(9) 2_756 . . . ?
N2 C2 C21 Na1 13.05(8) . . . 2_756 ?
C3 C2 C21 Na1 -162.23(12) . . . 2_756 ?
C26 C21 C22 C23 -2.26(17) . . . . ?
C2 C21 C22 C23 174.47(11) . . . . ?
Na1 C21 C22 C23 119.12(12) 2_756 . . . ?
C26 C21 C22 Na1 -121.37(10) . . . 2_756 ?
C2 C21 C22 Na1 55.35(10) . . . 2_756 ?
C21 C22 C23 C24 1.70(19) . . . . ?
Na1 C22 C23 C24 105.33(12) 2_756 . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C23 C24 C25 C26 -1.9(2) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C22 C21 C26 C25 0.76(17) . . . . ?
C2 C21 C26 C25 -176.01(11) . . . . ?
Na1 C21 C26 C25 -78.57(14) 2_756 . . . ?
C4 N4 N5 C5 1.08(11) . . . . ?
Al1 N4 N5 C5 164.91(7) . . . . ?
C4 N4 N5 Na1 -156.24(7) . . . . ?
Al1 N4 N5 Na1 7.59(9) . . . . ?
N5 N4 C4 C6 -0.60(11) . . . . ?
Al1 N4 C4 C6 -163.14(7) . . . . ?
N5 N4 C4 C41 178.62(9) . . . . ?
Al1 N4 C4 C41 16.08(14) . . . . ?
N4 N5 C5 C6 -1.16(11) . . . . ?
Na1 N5 C5 C6 150.90(8) . . . . ?
N4 N5 C5 C51 179.09(9) . . . . ?
Na1 N5 C5 C51 -28.86(15) . . . . ?
N4 C4 C6 C5 -0.10(12) . . . . ?
C41 C4 C6 C5 -179.29(10) . . . . ?
N5 C5 C6 C4 0.79(12) . . . . ?
C51 C5 C6 C4 -179.48(10) . . . . ?
N4 C4 C41 C42 84.39(13) . . . . ?
C6 C4 C41 C42 -96.53(13) . . . . ?
N4 C4 C41 C46 -99.45(12) . . . . ?
C6 C4 C41 C46 79.63(14) . . . . ?
C46 C41 C42 C43 -0.75(16) . . . . ?
C4 C41 C42 C43 175.41(10) . . . . ?
C41 C42 C43 C44 -0.28(18) . . . . ?
C42 C43 C44 C45 1.27(19) . . . . ?
C43 C44 C45 C46 -1.21(19) . . . . ?
C44 C45 C46 C41 0.17(18) . . . . ?
C42 C41 C46 C45 0.81(16) . . . . ?
C4 C41 C46 C45 -175.41(10) . . . . ?
N5 C5 C51 C52 -12.83(16) . . . . ?
C6 C5 C51 C52 167.46(11) . . . . ?
N5 C5 C51 C56 166.99(10) . . . . ?
C6 C5 C51 C56 -12.72(17) . . . . ?
C56 C51 C52 C53 -1.20(18) . . . . ?
C5 C51 C52 C53 178.62(12) . . . . ?
C51 C52 C53 C54 1.4(2) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C53 C54 C55 C56 -0.8(2) . . . . ?
C54 C55 C56 C51 0.97(19) . . . . ?
C52 C51 C56 C55 0.04(17) . . . . ?
C5 C51 C56 C55 -179.79(11) . . . . ?
C7 N7 N8 C8 -0.76(11) . . . . ?
Al1 N7 N8 C8 173.81(7) . . . . ?
C7 N7 N8 Na1 156.62(7) . . . . ?
Al1 N7 N8 Na1 -28.82(9) . . . . ?
N8 N7 C7 C9 0.38(11) . . . . ?
Al1 N7 C7 C9 -171.81(9) . . . . ?
N8 N7 C7 C71 179.28(9) . . . . ?
Al1 N7 C7 C71 7.09(17) . . . . ?
N7 N8 C8 C9 0.85(12) . . . . ?
Na1 N8 C8 C9 -155.70(7) . . . . ?
N7 N8 C8 C81 -177.94(9) . . . . ?
Na1 N8 C8 C81 25.50(14) . . . . ?
N7 C7 C9 C8 0.13(12) . . . . ?
C71 C7 C9 C8 -178.66(10) . . . . ?
N8 C8 C9 C7 -0.62(12) . . . . ?
C81 C8 C9 C7 177.96(11) . . . . ?
N7 C7 C71 C72 34.98(15) . . . . ?
C9 C7 C71 C72 -146.38(11) . . . . ?
N7 C7 C71 C76 -143.03(10) . . . . ?
C9 C7 C71 C76 35.61(17) . . . . ?
C76 C71 C72 C73 4.01(16) . . . . ?
C7 C71 C72 C73 -174.03(10) . . . . ?
C71 C72 C73 C74 -1.79(17) . . . . ?
C72 C73 C74 C75 -1.76(18) . . . . ?
C73 C74 C75 C76 3.03(19) . . . . ?
C74 C75 C76 C71 -0.76(18) . . . . ?
C72 C71 C76 C75 -2.73(16) . . . . ?
C7 C71 C76 C75 175.34(10) . . . . ?
N8 C8 C81 C82 29.82(15) . . . . ?
C9 C8 C81 C82 -148.67(12) . . . . ?
N8 C8 C81 C86 -149.83(11) . . . . ?
C9 C8 C81 C86 31.68(18) . . . . ?
C86 C81 C82 C83 1.83(17) . . . . ?
C8 C81 C82 C83 -177.84(11) . . . . ?
C81 C82 C83 C84 -1.40(18) . . . . ?
C82 C83 C84 C85 0.0(2) . . . . ?
C83 C84 C85 C86 1.0(2) . . . . ?
C84 C85 C86 C81 -0.5(2) . . . . ?
C82 C81 C86 C85 -0.87(18) . . . . ?
C8 C81 C86 C85 178.78(11) . . . . ?
C7A C2A C3A C4A 0.9(5) . . . . ?
C1A C2A C3A C4A -178.4(3) . . . . ?
C2A C3A C4A C5A -1.8(5) . . . . ?
C3A C4A C5A C6A 1.4(5) . . . . ?
C4A C5A C6A C7A -0.2(5) . . . . ?
C3A C2A C7A C6A 0.4(5) . . . . ?
C1A C2A C7A C6A 179.6(3) . . . . ?
C5A C6A C7A C2A -0.7(5) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.044


_shelxl_version_number           2012-9



_diffrn_radiation_monochromator  graphite
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0037278
_diffrn_orient_matrix_UB_12      0.0403879
_diffrn_orient_matrix_UB_13      0.0504489
_diffrn_orient_matrix_UB_21      -0.0935863
_diffrn_orient_matrix_UB_22      0.0173653
_diffrn_orient_matrix_UB_23      0.0041933
_diffrn_orient_matrix_UB_31      -0.0030732
_diffrn_orient_matrix_UB_32      -0.0727160
_diffrn_orient_matrix_UB_33      0.0417462
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_iucr_refine_instructions_details 'See _shelx_res_file'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
