#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4074023
loop_
_publ_author_name
'Cortes-Llamas, Sara A.'
'Muñoz-Hernández, Miguel-Ángel'
_publ_section_title
;
 Sodium Polypyrazolylaluminates: Synthesis, Characterization, and
 Isolation of a Reaction Intermediate of a Trispyrazolylaluminate
;
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6844
_journal_paper_doi               10.1021/om700828b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C50 H100 Al3 N6 Na3 O2'
_chemical_formula_weight         966.7
_chemical_name_common            'Compound 1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.926(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.751(3)
_cell_length_b                   10.5371(16)
_cell_length_c                   29.873(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6007.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                6679
_reflns_number_total             9960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700828b-file001.cif
_cod_data_source_block           sara21m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6007.5(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4074023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al2 Al 0.94477(6) 0.02852(10) 0.28879(3) 0.0223(3) Uani 1 1 d .
Al3 Al 1.07841(6) 0.50714(10) 0.41554(3) 0.0241(3) Uani 1 1 d .
Al1 Al 0.90806(6) 0.24100(10) 0.07519(3) 0.0223(3) Uani 1 1 d .
Na3 Na 1.05357(7) 0.27704(13) 0.33942(4) 0.0282(3) Uani 1 1 d .
N1 N 0.90432(14) 0.3966(3) 0.11086(8) 0.0204(6) Uani 1 1 d .
N4 N 1.03781(14) 0.1981(2) 0.26172(9) 0.0194(6) Uani 1 1 d .
N5 N 1.15290(15) 0.2922(3) 0.40534(9) 0.0213(6) Uani 1 1 d .
O2 O 0.65628(13) 0.4077(2) 0.01847(8) 0.0314(6) Uani 1 1 d .
N3 N 1.02562(14) 0.0678(2) 0.26338(8) 0.0189(6) Uani 1 1 d .
N6 N 1.16726(14) 0.4216(3) 0.41440(8) 0.0206(6) Uani 1 1 d .
N2 N 0.87156(14) 0.3714(3) 0.14639(8) 0.0203(6) Uani 1 1 d .
C26 C 1.08278(17) 0.2150(3) 0.23552(10) 0.0201(7) Uani 1 1 d .
C27 C 1.10055(18) 0.0987(3) 0.22037(11) 0.0211(8) Uani 1 1 d .
H27 H 1.1310 0.0845 0.2018 0.025 Uiso 1 1 calc R
C19 C 0.93859(18) 0.5898(3) 0.07068(11) 0.0239(8) Uani 1 1 d .
C14 C 0.85351(17) 0.4817(3) 0.16087(10) 0.0208(7) Uani 1 1 d .
C40 C 1.23370(18) 0.4452(3) 0.41080(10) 0.0224(8) Uani 1 1 d .
C12 C 0.90508(17) 0.5246(3) 0.10515(10) 0.0201(7) Uani 1 1 d .
C13 C 0.87377(18) 0.5811(3) 0.13600(10) 0.0234(8) Uani 1 1 d .
H13 H 0.8673 0.6675 0.1397 0.028 Uiso 1 1 calc R
C9 C 0.8118(2) 0.2216(4) 0.03508(13) 0.0285(9) Uani 1 1 d .
C28 C 1.06445(17) 0.0079(3) 0.23809(10) 0.0203(7) Uani 1 1 d .
C23 C 0.8633(2) 0.0291(4) 0.23298(12) 0.0294(9) Uani 1 1 d .
C22 C 0.90078(19) 0.5517(3) 0.02120(11) 0.0261(8) Uani 1 1 d .
H22A H 0.9025 0.4611 0.0181 0.039 Uiso 1 1 calc R
H22B H 0.9233 0.5911 -0.0001 0.039 Uiso 1 1 calc R
H22C H 0.8528 0.5788 0.0145 0.039 Uiso 1 1 calc R
C37 C 1.0275(2) 0.5211(4) 0.34856(13) 0.0338(10) Uani 1 1 d .
C29 C 1.06565(18) -0.1346(3) 0.23138(11) 0.0217(8) Uani 1 1 d .
C42 C 1.21102(18) 0.2412(3) 0.39725(10) 0.0212(8) Uani 1 1 d .
C31 C 1.1027(2) -0.1983(3) 0.27783(12) 0.0303(9) Uani 1 1 d .
H31A H 1.1501 -0.1682 0.2878 0.045 Uiso 1 1 calc R
H31B H 1.1028 -0.2886 0.2738 0.045 Uiso 1 1 calc R
H31C H 1.0783 -0.1775 0.3008 0.045 Uiso 1 1 calc R
C30 C 0.99178(18) -0.1883(3) 0.21297(12) 0.0262(8) Uani 1 1 d .
H30A H 0.9670 -0.1829 0.2367 0.039 Uiso 1 1 calc R
H30B H 0.9947 -0.2754 0.2043 0.039 Uiso 1 1 calc R
H30C H 0.9673 -0.1403 0.1864 0.039 Uiso 1 1 calc R
C41 C 1.26221(19) 0.3339(3) 0.40018(11) 0.0257(8) Uani 1 1 d .
H41 H 1.3068 0.3227 0.3958 0.031 Uiso 1 1 calc R
C39 C 1.0866(3) 0.6751(4) 0.44590(15) 0.0367(10) Uani 1 1 d .
C32 C 1.1069(2) -0.1651(3) 0.19591(13) 0.0327(9) Uani 1 1 d .
H32A H 1.0845 -0.1262 0.1668 0.049 Uiso 1 1 calc R
H32B H 1.1084 -0.2554 0.1919 0.049 Uiso 1 1 calc R
H32C H 1.1538 -0.1330 0.2067 0.049 Uiso 1 1 calc R
C33 C 1.10809(18) 0.3461(3) 0.22595(12) 0.0250(8) Uani 1 1 d .
C47 C 1.26575(19) 0.5769(3) 0.41562(12) 0.0273(8) Uani 1 1 d .
C15 C 0.81480(19) 0.4911(3) 0.19893(11) 0.0272(8) Uani 1 1 d .
C11 C 0.9289(3) 0.0924(4) 0.11725(14) 0.0341(10) Uani 1 1 d .
C25 C 0.9541(3) -0.1291(4) 0.32551(14) 0.0322(9) Uani 1 1 d .
C20 C 1.01625(19) 0.5566(4) 0.08151(12) 0.0345(10) Uani 1 1 d .
H20A H 1.0393 0.5856 0.1121 0.052 Uiso 1 1 calc R
H20B H 1.0368 0.5971 0.0594 0.052 Uiso 1 1 calc R
H20C H 1.0215 0.4663 0.0798 0.052 Uiso 1 1 calc R
C43 C 1.21574(19) 0.1014(3) 0.38684(11) 0.0233(8) Uani 1 1 d .
C50 C 1.2230(2) 0.6619(3) 0.37748(12) 0.0340(9) Uani 1 1 d .
H50A H 1.2207 0.6244 0.3478 0.051 Uiso 1 1 calc R
H50B H 1.2449 0.7437 0.3792 0.051 Uiso 1 1 calc R
H50C H 1.1765 0.6712 0.3813 0.051 Uiso 1 1 calc R
C45 C 1.2263(2) 0.0850(4) 0.33847(13) 0.0375(10) Uani 1 1 d .
H45A H 1.1876 0.1221 0.3161 0.056 Uiso 1 1 calc R
H45B H 1.2291 -0.0038 0.3319 0.056 Uiso 1 1 calc R
H45C H 1.2690 0.1262 0.3368 0.056 Uiso 1 1 calc R
C38 C 1.0321(2) 0.3888(4) 0.44989(13) 0.0316(9) Uani 1 1 d .
C10 C 0.9796(3) 0.2372(4) 0.03981(16) 0.0390(11) Uani 1 1 d .
C24 C 0.9329(2) 0.1673(4) 0.33142(13) 0.0298(9) Uani 1 1 d .
C36 C 1.04839(19) 0.4423(3) 0.21753(12) 0.0272(8) Uani 1 1 d .
H36A H 1.0129 0.4187 0.1903 0.041 Uiso 1 1 calc R
H36B H 1.0660 0.5250 0.2132 0.041 Uiso 1 1 calc R
H36C H 1.0287 0.4436 0.2437 0.041 Uiso 1 1 calc R
C21 C 0.9309(2) 0.7337(3) 0.07413(12) 0.0348(10) Uani 1 1 d .
H21A H 0.8821 0.7552 0.0682 0.052 Uiso 1 1 calc R
H21B H 0.9506 0.7747 0.0517 0.052 Uiso 1 1 calc R
H21C H 0.9550 0.7616 0.1047 0.052 Uiso 1 1 calc R
C44 C 1.2783(3) 0.0447(4) 0.42206(15) 0.0568(14) Uani 1 1 d .
H44A H 1.3199 0.0907 0.4213 0.085 Uiso 1 1 calc R
H44B H 1.2836 -0.0427 0.4146 0.085 Uiso 1 1 calc R
H44C H 1.2707 0.0503 0.4525 0.085 Uiso 1 1 calc R
C48 C 1.3404(2) 0.5677(4) 0.41005(16) 0.0461(11) Uani 1 1 d .
H48A H 1.3673 0.5112 0.4331 0.069 Uiso 1 1 calc R
H48B H 1.3615 0.6503 0.4138 0.069 Uiso 1 1 calc R
H48C H 1.3391 0.5357 0.3798 0.069 Uiso 1 1 calc R
C34 C 1.1675(2) 0.3891(4) 0.26688(15) 0.0441(11) Uani 1 1 d .
H34A H 1.1505 0.3951 0.2941 0.066 Uiso 1 1 calc R
H34B H 1.1843 0.4706 0.2602 0.066 Uiso 1 1 calc R
H34C H 1.2051 0.3286 0.2720 0.066 Uiso 1 1 calc R
C8 C 0.7107(2) 0.4861(4) 0.04593(15) 0.0433(11) Uani 1 1 d .
H8A H 0.7455 0.5048 0.0292 0.052 Uiso 1 1 calc R
H8B H 0.7336 0.4434 0.0746 0.052 Uiso 1 1 calc R
C49 C 1.2695(2) 0.6327(4) 0.46353(12) 0.0398(10) Uani 1 1 d .
H49A H 1.2238 0.6298 0.4693 0.060 Uiso 1 1 calc R
H49B H 1.2851 0.7191 0.4646 0.060 Uiso 1 1 calc R
H49C H 1.3017 0.5841 0.4867 0.060 Uiso 1 1 calc R
C35 C 1.1351(2) 0.3404(4) 0.18213(15) 0.0456(11) Uani 1 1 d .
H35A H 1.1775 0.2917 0.1884 0.068 Uiso 1 1 calc R
H35B H 1.1441 0.4248 0.1731 0.068 Uiso 1 1 calc R
H35C H 1.1004 0.3010 0.1575 0.068 Uiso 1 1 calc R
C18 C 0.7946(3) 0.6236(4) 0.20582(17) 0.0620(15) Uani 1 1 d .
H18A H 0.7668 0.6251 0.2279 0.093 Uiso 1 1 calc R
H18B H 0.7678 0.6577 0.1769 0.093 Uiso 1 1 calc R
H18C H 0.8360 0.6739 0.2172 0.093 Uiso 1 1 calc R
C7 C 0.6767(3) 0.6045(4) 0.05575(17) 0.0655(15) Uani 1 1 d .
H7A H 0.6794 0.6702 0.0335 0.079 Uiso 1 1 calc R
H7B H 0.6985 0.6353 0.0867 0.079 Uiso 1 1 calc R
C46 C 1.1499(2) 0.0297(4) 0.38931(16) 0.0460(11) Uani 1 1 d .
H46A H 1.1394 0.0473 0.4183 0.069 Uiso 1 1 calc R
H46B H 1.1574 -0.0597 0.3868 0.069 Uiso 1 1 calc R
H46C H 1.1114 0.0563 0.3643 0.069 Uiso 1 1 calc R
C5 C 0.5893(2) 0.4680(4) 0.01333(14) 0.0426(11) Uani 1 1 d .
H5A H 0.5544 0.4070 0.0171 0.051 Uiso 1 1 calc R
H5B H 0.5735 0.5076 -0.0169 0.051 Uiso 1 1 calc R
C16 C 0.7495(3) 0.4088(6) 0.1847(2) 0.087(2) Uani 1 1 d .
H16A H 0.7285 0.4013 0.2102 0.130 Uiso 1 1 calc R
H16B H 0.7621 0.3261 0.1760 0.130 Uiso 1 1 calc R
H16C H 0.7167 0.4471 0.1588 0.130 Uiso 1 1 calc R
C6 C 0.6023(3) 0.5663(5) 0.05136(16) 0.0607(14) Uani 1 1 d .
H6A H 0.5709 0.6379 0.0428 0.073 Uiso 1 1 calc R
H6B H 0.5967 0.5303 0.0801 0.073 Uiso 1 1 calc R
C17 C 0.8599(3) 0.4394(6) 0.24343(15) 0.089(2) Uani 1 1 d .
H17A H 0.9006 0.4920 0.2538 0.133 Uiso 1 1 calc R
H17B H 0.8741 0.3545 0.2385 0.133 Uiso 1 1 calc R
H17C H 0.8338 0.4387 0.2665 0.133 Uiso 1 1 calc R
O1 O 0.66152(15) 0.0914(3) 0.05787(8) 0.0393(7) Uani 1 1 d .
C2 C 0.6402(3) 0.1536(5) 0.09439(14) 0.0513(12) Uani 1 1 d .
H2A H 0.5895 0.1552 0.0879 0.062 Uiso 1 1 calc R
H2B H 0.6573 0.2403 0.0977 0.062 Uiso 1 1 calc R
C1 C 0.6952(3) -0.0239(4) 0.07499(16) 0.0604(14) Uani 1 1 d .
H1A H 0.7442 -0.0203 0.0749 0.073 Uiso 1 1 calc R
H1B H 0.6734 -0.0939 0.0555 0.073 Uiso 1 1 calc R
C3 C 0.6706(4) 0.0804(5) 0.13756(16) 0.0802(19) Uani 1 1 d .
H3A H 0.7119 0.1228 0.1562 0.096 Uiso 1 1 calc R
H3B H 0.6366 0.0719 0.1558 0.19(4) Uiso 1 1 calc R
C4 C 0.6888(4) -0.0430(6) 0.12266(17) 0.0769(17) Uani 1 1 d .
H4A H 0.6525 -0.1047 0.1232 0.092 Uiso 1 1 calc R
H4B H 0.7327 -0.0726 0.1427 0.13(3) Uiso 1 1 calc R
Na2 Na 0.93044(7) 0.20885(13) 0.19390(4) 0.0292(3) Uani 1 1 d .
Na1 Na 0.67008(7) 0.20571(13) -0.00732(4) 0.0285(3) Uani 1 1 d .
H9B H 0.8070(17) 0.150(3) 0.0236(12) 0.018(10) Uiso 1 1 d .
H9C H 0.800(2) 0.289(4) 0.0102(17) 0.064(14) Uiso 1 1 d .
H39A H 1.112(2) 0.736(4) 0.4332(14) 0.036(11) Uiso 1 1 d .
H24B H 0.9287(18) 0.253(4) 0.3195(12) 0.025(9) Uiso 1 1 d .
H11A H 0.971(2) 0.090(3) 0.1391(14) 0.034(11) Uiso 1 1 d .
H24A H 0.888(2) 0.147(4) 0.3357(14) 0.044(12) Uiso 1 1 d .
H38A H 1.0324(18) 0.301(4) 0.4423(12) 0.026(10) Uiso 1 1 d .
H11B H 0.889(2) 0.060(4) 0.1315(16) 0.061(14) Uiso 1 1 d .
H25C H 0.944(2) -0.211(4) 0.3077(14) 0.040(11) Uiso 1 1 d .
H10B H 0.980(2) 0.147(4) 0.0276(14) 0.043(11) Uiso 1 1 d .
H9A H 0.778(2) 0.224(4) 0.0541(15) 0.045(12) Uiso 1 1 d .
H25B H 0.917(2) -0.122(4) 0.3403(16) 0.061(14) Uiso 1 1 d .
H10A H 0.977(3) 0.296(5) 0.0150(18) 0.074(16) Uiso 1 1 d .
H37B H 0.989(2) 0.468(4) 0.3388(15) 0.048(13) Uiso 1 1 d .
H37A H 1.009(2) 0.600(4) 0.3456(14) 0.046(13) Uiso 1 1 d .
H23A H 0.8733(19) 0.000(3) 0.2045(14) 0.033(10) Uiso 1 1 d .
H24C H 0.967(2) 0.169(3) 0.3634(14) 0.036(10) Uiso 1 1 d .
H38C H 0.985(2) 0.416(4) 0.4484(14) 0.045(12) Uiso 1 1 d .
H38B H 1.047(2) 0.389(4) 0.4869(16) 0.052(12) Uiso 1 1 d .
H39C H 1.042(3) 0.701(4) 0.4442(17) 0.064(16) Uiso 1 1 d .
H23B H 0.840(2) 0.103(4) 0.2254(16) 0.058(15) Uiso 1 1 d .
H39B H 1.111(2) 0.665(4) 0.4816(16) 0.057(13) Uiso 1 1 d .
H11C H 0.933(2) 0.030(4) 0.0970(16) 0.049(13) Uiso 1 1 d .
H10C H 1.029(3) 0.262(5) 0.0594(19) 0.083(18) Uiso 1 1 d .
H25A H 0.997(3) -0.133(4) 0.3490(16) 0.059(14) Uiso 1 1 d .
H37C H 1.058(2) 0.510(4) 0.3263(16) 0.053(13) Uiso 1 1 d .
H23C H 0.826(3) -0.026(5) 0.2365(19) 0.086(18) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C25 Al2 N3 114.81(16) . .
C25 Al2 C24 105.78(17) . .
N3 Al2 C24 109.35(15) . .
C25 Al2 C23 114.0(2) . .
N3 Al2 C23 103.62(14) . .
C24 Al2 C23 109.21(19) . .
C39 Al3 C38 108.68(19) . .
C39 Al3 N6 116.55(17) . .
C38 Al3 N6 104.55(16) . .
C39 Al3 C37 110.74(19) . .
C38 Al3 C37 112.62(19) . .
N6 Al3 C37 103.61(16) . .
C39 Al3 Na1 108.32(14) . 4_666
C38 Al3 Na1 57.85(13) . 4_666
N6 Al3 Na1 52.38(8) . 4_666
C37 Al3 Na1 140.57(14) . 4_666
N1 Al1 C10 116.09(17) . .
N1 Al1 C9 104.46(15) . .
C10 Al1 C9 112.51(19) . .
N1 Al1 C11 110.20(15) . .
C10 Al1 C11 105.25(19) . .
C9 Al1 C11 108.20(19) . .
N5 Na3 N4 133.54(11) . .
N5 Na3 C24 129.81(12) . .
N4 Na3 C24 82.53(11) . .
N5 Na3 C37 89.43(12) . .
N4 Na3 C37 117.01(12) . .
C24 Na3 C37 104.07(15) . .
N5 Na3 H24B 141.5(9) . .
N4 Na3 H24B 81.7(8) . .
C24 Na3 H24B 21.8(9) . .
C37 Na3 H24B 85.0(9) . .
N5 Na3 H37B 105.8(11) . .
N4 Na3 H37B 110.4(10) . .
C24 Na3 H37B 84.2(11) . .
C37 Na3 H37B 20.3(11) . .
H24B Na3 H37B 64.7(14) . .
N5 Na3 H24C 107.1(10) . .
N4 Na3 H24C 101.8(10) . .
C24 Na3 H24C 22.8(10) . .
C37 Na3 H24C 105.4(9) . .
H24B Na3 H24C 39.6(13) . .
H37B Na3 H24C 88.8(14) . .
N5 Na3 H37C 90.4(10) . .
N4 Na3 H37C 100.9(11) . .
C24 Na3 H37C 119.6(10) . .
C37 Na3 H37C 22.6(10) . .
H24B Na3 H37C 98.2(13) . .
H37B Na3 H37C 37.6(13) . .
H24C Na3 H37C 126.3(13) . .
C12 N1 N2 107.7(2) . .
C12 N1 Al1 139.1(2) . .
N2 N1 Al1 109.9(2) . .
C26 N4 N3 107.4(2) . .
C26 N4 Na3 125.2(2) . .
N3 N4 Na3 106.62(17) . .
C26 N4 Na2 94.09(19) . .
N3 N4 Na2 87.49(16) . .
Na3 N4 Na2 129.02(12) . .
C42 N5 N6 106.5(3) . .
C42 N5 Na3 112.4(2) . .
N6 N5 Na3 107.73(19) . .
C42 N5 Na1 107.1(2) . 4_666
N6 N5 Na1 80.04(15) . 4_666
Na3 N5 Na1 135.00(13) . 4_666
C8 O2 C5 109.8(3) . .
C8 O2 Na1 126.0(2) . .
C5 O2 Na1 123.8(2) . .
C28 N3 N4 108.0(2) . .
C28 N3 Al2 137.8(2) . .
N4 N3 Al2 112.48(19) . .
C28 N3 Na2 101.47(18) . .
N4 N3 Na2 63.04(15) . .
Al2 N3 Na2 86.68(10) . .
C40 N6 N5 108.2(3) . .
C40 N6 Al3 142.3(2) . .
N5 N6 Al3 108.0(2) . .
C40 N6 Na1 110.8(2) . 4_666
N5 N6 Na1 68.94(15) . 4_666
Al3 N6 Na1 91.84(10) . 4_666
C14 N2 N1 107.3(3) . .
C14 N2 Na2 125.5(2) . .
N1 N2 Na2 110.13(19) . .
N4 C26 C27 109.6(3) . .
N4 C26 C33 122.1(3) . .
C27 C26 C33 128.3(3) . .
N4 C26 Na2 58.95(17) . .
C27 C26 Na2 99.2(2) . .
C33 C26 Na2 106.9(2) . .
C28 C27 C26 106.8(3) . .
C28 C27 H27 126.6 . .
C26 C27 H27 126.6 . .
C12 C19 C20 110.0(3) . .
C12 C19 C22 110.2(3) . .
C20 C19 C22 111.1(3) . .
C12 C19 C21 109.5(3) . .
C20 C19 C21 109.0(3) . .
C22 C19 C21 107.1(3) . .
N2 C14 C13 110.2(3) . .
N2 C14 C15 122.0(3) . .
C13 C14 C15 127.8(3) . .
N6 C40 C41 108.8(3) . .
N6 C40 C47 123.0(3) . .
C41 C40 C47 128.1(3) . .
N1 C12 C13 108.9(3) . .
N1 C12 C19 123.6(3) . .
C13 C12 C19 127.4(3) . .
C12 C13 C14 105.8(3) . .
C12 C13 H13 127.1 . .
C14 C13 H13 127.1 . .
Al1 C9 Na1 170.04(19) . .
Al1 C9 H9B 110(2) . .
Na1 C9 H9B 76(2) . .
Al1 C9 H9C 112(3) . .
Na1 C9 H9C 72(3) . .
H9B C9 H9C 111(4) . .
Al1 C9 H9A 110(2) . .
Na1 C9 H9A 60(2) . .
H9B C9 H9A 104(3) . .
H9C C9 H9A 110(3) . .
N3 C28 C27 108.2(3) . .
N3 C28 C29 124.3(3) . .
C27 C28 C29 127.6(3) . .
Al2 C23 Na2 89.03(15) . .
Al2 C23 H23A 115(2) . .
Na2 C23 H23A 67(2) . .
Al2 C23 H23B 117(3) . .
Na2 C23 H23B 64(3) . .
H23A C23 H23B 105(3) . .
Al2 C23 H23C 113(3) . .
Na2 C23 H23C 158(3) . .
H23A C23 H23C 104(4) . .
H23B C23 H23C 101(4) . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Al3 C37 Na3 88.33(16) . .
Al3 C37 H37B 115(3) . .
Na3 C37 H37B 63(3) . .
Al3 C37 H37A 105(3) . .
Na3 C37 H37A 165(3) . .
H37B C37 H37A 105(4) . .
Al3 C37 H37C 114(3) . .
Na3 C37 H37C 70(2) . .
H37B C37 H37C 107(3) . .
H37A C37 H37C 110(3) . .
C28 C29 C32 109.3(3) . .
C28 C29 C30 111.6(3) . .
C32 C29 C30 107.6(3) . .
C28 C29 C31 109.3(3) . .
C32 C29 C31 108.5(3) . .
C30 C29 C31 110.5(3) . .
N5 C42 C41 110.3(3) . .
N5 C42 C43 121.8(3) . .
C41 C42 C43 127.9(3) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C40 C41 C42 106.2(3) . .
C40 C41 H41 126.9 . .
C42 C41 H41 126.9 . .
Al3 C39 H39A 114(2) . .
Al3 C39 H39C 106(3) . .
H39A C39 H39C 113(4) . .
Al3 C39 H39B 109(2) . .
H39A C39 H39B 108(3) . .
H39C C39 H39B 106(4) . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 C36 110.9(3) . .
C26 C33 C34 109.9(3) . .
C36 C33 C34 109.7(3) . .
C26 C33 C35 109.1(3) . .
C36 C33 C35 108.0(3) . .
C34 C33 C35 109.3(3) . .
C40 C47 C50 109.3(3) . .
C40 C47 C48 108.8(3) . .
C50 C47 C48 108.7(3) . .
C40 C47 C49 111.0(3) . .
C50 C47 C49 110.9(3) . .
C48 C47 C49 108.1(3) . .
C18 C15 C17 109.8(4) . .
C18 C15 C16 109.7(4) . .
C17 C15 C16 108.0(4) . .
C18 C15 C14 111.6(3) . .
C17 C15 C14 109.9(3) . .
C16 C15 C14 107.8(3) . .
Al1 C11 Na2 98.03(17) . .
Al1 C11 H11A 119(2) . .
Na2 C11 H11A 65(2) . .
Al1 C11 H11B 117(2) . .
Na2 C11 H11B 68(2) . .
H11A C11 H11B 109(3) . .
Al1 C11 H11C 101(3) . .
Na2 C11 H11C 161(3) . .
H11A C11 H11C 103(3) . .
H11B C11 H11C 104(3) . .
Al2 C25 H25C 117(2) . .
Al2 C25 H25B 102(3) . .
H25C C25 H25B 104(3) . .
Al2 C25 H25A 113(3) . .
H25C C25 H25A 112(3) . .
H25B C25 H25A 108(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C42 C43 C46 112.0(3) . .
C42 C43 C45 109.7(3) . .
C46 C43 C45 108.5(3) . .
C42 C43 C44 108.8(3) . .
C46 C43 C44 108.8(3) . .
C45 C43 C44 109.0(3) . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Al3 C38 Na1 86.42(15) . 4_666
Al3 C38 H38A 117(2) . .
Na1 C38 H38A 73(2) 4_666 .
Al3 C38 H38C 111(2) . .
Na1 C38 H38C 157(2) 4_666 .
H38A C38 H38C 110(3) . .
Al3 C38 H38B 120(2) . .
Na1 C38 H38B 64(2) 4_666 .
H38A C38 H38B 103(3) . .
H38C C38 H38B 93(3) . .
Al1 C10 H10B 106(2) . .
Al1 C10 H10A 120(3) . .
H10B C10 H10A 109(4) . .
Al1 C10 H10C 113(3) . .
H10B C10 H10C 110(4) . .
H10A C10 H10C 97(4) . .
Al2 C24 Na3 97.38(16) . .
Al2 C24 H24B 118(2) . .
Na3 C24 H24B 67(2) . .
Al2 C24 H24A 101(2) . .
Na3 C24 H24A 161(2) . .
H24B C24 H24A 105(3) . .
Al2 C24 H24C 117(2) . .
Na3 C24 H24C 63(2) . .
H24B C24 H24C 108(3) . .
H24A C24 H24C 107(3) . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O2 C8 C7 106.7(4) . .
O2 C8 H8A 110.4 . .
C7 C8 H8A 110.4 . .
O2 C8 H8B 110.4 . .
C7 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C8 C7 C6 103.9(4) . .
C8 C7 H7A 111.0 . .
C6 C7 H7A 111.0 . .
C8 C7 H7B 111.0 . .
C6 C7 H7B 111.0 . .
H7A C7 H7B 109.0 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O2 C5 C6 104.4(3) . .
O2 C5 H5A 110.9 . .
C6 C5 H5A 110.9 . .
O2 C5 H5B 110.9 . .
C6 C5 H5B 110.9 . .
H5A C5 H5B 108.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C7 C6 C5 102.9(3) . .
C7 C6 H6A 111.2 . .
C5 C6 H6A 111.2 . .
C7 C6 H6B 111.2 . .
C5 C6 H6B 111.2 . .
H6A C6 H6B 109.1 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C1 O1 C2 108.8(3) . .
C1 O1 Na1 128.1(2) . .
C2 O1 Na1 120.0(2) . .
O1 C2 C3 106.9(4) . .
O1 C2 H2A 110.3 . .
C3 C2 H2A 110.3 . .
O1 C2 H2B 110.3 . .
C3 C2 H2B 110.3 . .
H2A C2 H2B 108.6 . .
O1 C1 C4 108.5(4) . .
O1 C1 H1A 110.0 . .
C4 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C4 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
C4 C3 C2 106.0(4) . .
C4 C3 H3A 110.5 . .
C2 C3 H3A 110.5 . .
C4 C3 H3B 110.5 . .
C2 C3 H3B 110.5 . .
H3A C3 H3B 108.7 . .
C3 C4 C1 105.3(4) . .
C3 C4 H4A 110.7 . .
C1 C4 H4A 110.7 . .
C3 C4 H4B 110.7 . .
C1 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
N2 Na2 N4 134.70(11) . .
N2 Na2 C11 85.38(12) . .
N4 Na2 C11 120.20(13) . .
N2 Na2 C23 123.11(12) . .
N4 Na2 C23 91.47(10) . .
C11 Na2 C23 98.77(14) . .
N2 Na2 N3 164.16(11) . .
N4 Na2 N3 29.47(8) . .
C11 Na2 N3 104.68(12) . .
C23 Na2 N3 68.17(10) . .
N2 Na2 C26 122.35(10) . .
N4 Na2 C26 26.95(8) . .
C11 Na2 C26 99.30(13) . .
C23 Na2 C26 112.91(11) . .
N3 Na2 C26 44.77(8) . .
N2 Na2 H11A 100.0(10) . .
N4 Na2 H11A 99.7(11) . .
C11 Na2 H11A 20.5(10) . .
C23 Na2 H11A 102.3(9) . .
N3 Na2 H11A 87.1(10) . .
C26 Na2 H11A 79.3(10) . .
N2 Na2 H11B 89.4(11) . .
N4 Na2 H11B 129.6(11) . .
C11 Na2 H11B 23.7(11) . .
C23 Na2 H11B 77.0(11) . .
N3 Na2 H11B 104.7(11) . .
C26 Na2 H11B 116.5(11) . .
H11A Na2 H11B 39.2(14) . .
N2 Na2 H23A 123.1(8) . .
N4 Na2 H23A 99.8(8) . .
C11 Na2 H23A 78.1(9) . .
C23 Na2 H23A 20.8(9) . .
N3 Na2 H23A 71.7(8) . .
C26 Na2 H23A 114.0(8) . .
H11A Na2 H23A 82.1(12) . .
H11B Na2 H23A 57.2(14) . .
N2 Na2 H23B 105.4(12) . .
N4 Na2 H23B 102.2(11) . .
C11 Na2 H23B 106.0(10) . .
C23 Na2 H23B 19.1(11) . .
N3 Na2 H23B 83.8(11) . .
C26 Na2 H23B 127.2(11) . .
H11A Na2 H23B 115.3(14) . .
H11B Na2 H23B 82.4(15) . .
H23A Na2 H23B 34.5(12) . .
O2 Na1 O1 99.07(10) . .
O2 Na1 N5 109.83(10) . 4_565
O1 Na1 N5 147.32(11) . 4_565
O2 Na1 N6 140.84(10) . 4_565
O1 Na1 N6 118.66(10) . 4_565
N5 Na1 N6 31.02(8) 4_565 4_565
O2 Na1 C9 89.08(12) . .
O1 Na1 C9 86.07(12) . .
N5 Na1 C9 108.74(11) 4_565 .
N6 Na1 C9 102.76(11) 4_565 .
O2 Na1 C38 106.78(12) . 4_565
O1 Na1 C38 85.88(11) . 4_565
N5 Na1 C38 71.69(10) 4_565 4_565
N6 Na1 C38 68.57(10) 4_565 4_565
C9 Na1 C38 163.17(14) . 4_565
O2 Na1 Al3 138.67(8) . 4_565
O1 Na1 Al3 94.88(8) . 4_565
N5 Na1 Al3 53.19(7) 4_565 4_565
N6 Na1 Al3 35.78(6) 4_565 4_565
C9 Na1 Al3 130.75(10) . 4_565
C38 Na1 Al3 35.73(8) 4_565 4_565
O2 Na1 H9C 79.6(10) . .
O1 Na1 H9C 106.4(11) . .
N5 Na1 H9C 93.8(11) 4_565 .
N6 Na1 H9C 98.0(10) 4_565 .
C9 Na1 H9C 21.4(11) . .
C38 Na1 H9C 165.3(10) 4_565 .
Al3 Na1 H9C 132.7(10) 4_565 .
O2 Na1 H9A 80.1(9) . .
O1 Na1 H9A 69.4(10) . .
N5 Na1 H9A 129.3(10) 4_565 .
N6 Na1 H9A 121.1(10) 4_565 .
C9 Na1 H9A 20.7(10) . .
C38 Na1 H9A 155.2(10) 4_565 .
Al3 Na1 H9A 141.0(9) 4_565 .
H9C Na1 H9A 37.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al2 C25 1.972(4) .
Al2 N3 1.980(3) .
Al2 C24 1.992(4) .
Al2 C23 1.997(4) .
Al3 C39 1.976(4) .
Al3 C38 1.982(4) .
Al3 N6 1.981(3) .
Al3 C37 2.000(4) .
Al3 Na1 3.3868(17) 4_666
Al1 N1 1.967(3) .
Al1 C10 1.971(4) .
Al1 C9 1.979(4) .
Al1 C11 1.983(4) .
Na3 N5 2.400(3) .
Na3 N4 2.409(3) .
Na3 C24 2.605(5) .
Na3 C37 2.651(5) .
Na3 H24B 2.40(3) .
Na3 H37B 2.37(4) .
Na3 H24C 2.32(4) .
Na3 H37C 2.49(4) .
N1 C12 1.360(4) .
N1 N2 1.403(3) .
N4 C26 1.339(4) .
N4 N3 1.396(4) .
N4 Na2 2.530(3) .
N5 C42 1.345(4) .
N5 N6 1.404(4) .
N5 Na1 2.543(3) 4_666
O2 C8 1.433(5) .
O2 C5 1.439(5) .
O2 Na1 2.304(3) .
N3 C28 1.362(4) .
N3 Na2 2.836(3) .
N6 C40 1.367(4) .
N6 Na1 2.684(3) 4_666
N2 C14 1.321(4) .
N2 Na2 2.335(3) .
C26 C27 1.383(5) .
C26 C33 1.521(5) .
C26 Na2 2.946(4) .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C19 C12 1.524(4) .
C19 C20 1.524(5) .
C19 C22 1.528(4) .
C19 C21 1.530(5) .
C14 C13 1.401(5) .
C14 C15 1.528(4) .
C40 C41 1.373(5) .
C40 C47 1.516(5) .
C12 C13 1.371(4) .
C13 H13 0.9300 .
C9 Na1 2.765(4) .
C9 H9B 0.82(4) .
C9 H9C 1.01(5) .
C9 H9A 0.99(4) .
C28 C29 1.515(5) .
C23 Na2 2.740(4) .
C23 H23A 0.97(4) .
C23 H23B 0.90(5) .
C23 H23C 0.97(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C37 H37B 0.93(4) .
C37 H37A 0.91(4) .
C37 H37C 1.02(4) .
C29 C32 1.529(5) .
C29 C30 1.529(5) .
C29 C31 1.546(5) .
C42 C41 1.393(5) .
C42 C43 1.513(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C41 H41 0.9300 .
C39 H39A 0.95(4) .
C39 H39C 0.91(5) .
C39 H39B 1.06(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C36 1.526(5) .
C33 C34 1.529(5) .
C33 C35 1.537(5) .
C47 C50 1.523(5) .
C47 C48 1.528(5) .
C47 C49 1.532(5) .
C15 C18 1.481(5) .
C15 C17 1.499(6) .
C15 C16 1.520(6) .
C11 Na2 2.591(4) .
C11 H11A 0.91(4) .
C11 H11B 1.04(5) .
C11 H11C 0.92(4) .
C25 H25C 1.00(4) .
C25 H25B 0.96(5) .
C25 H25A 0.95(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C43 C46 1.521(5) .
C43 C45 1.522(4) .
C43 C44 1.523(5) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C38 Na1 2.873(5) 4_666
C38 H38A 0.95(4) .
C38 H38C 0.97(4) .
C38 H38B 1.07(4) .
C10 H10B 1.01(4) .
C10 H10A 0.96(5) .
C10 H10C 1.04(6) .
C24 H24B 0.97(4) .
C24 H24A 0.95(4) .
C24 H24C 1.01(4) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C8 C7 1.481(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C7 C6 1.495(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C5 C6 1.510(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O1 C1 1.415(5) .
O1 C2 1.426(5) .
O1 Na1 2.333(3) .
C2 C3 1.490(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 C4 1.475(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C3 C4 1.450(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
Na2 H11A 2.36(4) .
Na2 H11B 2.41(4) .
Na2 H23A 2.53(3) .
Na2 H23B 2.48(4) .
Na1 N5 2.543(3) 4_565
Na1 N6 2.684(3) 4_565
Na1 C38 2.873(5) 4_565
Na1 Al3 3.3868(17) 4_565
Na1 H9C 2.64(5) .
Na1 H9A 2.43(4) .
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_4
C10 Al1 N1 C12 45.6(4) . .
C9 Al1 N1 C12 -78.9(4) . .
C11 Al1 N1 C12 165.1(4) . .
C10 Al1 N1 N2 -158.5(2) . .
C9 Al1 N1 N2 77.0(2) . .
C11 Al1 N1 N2 -39.0(3) . .
N5 Na3 N4 C26 -40.3(3) . .
C24 Na3 N4 C26 179.7(3) . .
C37 Na3 N4 C26 77.7(3) . .
N5 Na3 N4 N3 86.0(2) . .
C24 Na3 N4 N3 -54.0(2) . .
C37 Na3 N4 N3 -156.1(2) . .
N5 Na3 N4 Na2 -173.49(13) . .
C24 Na3 N4 Na2 46.50(16) . .
C37 Na3 N4 Na2 -55.5(2) . .
N4 Na3 N5 C42 -3.0(3) . .
C24 Na3 N5 C42 121.0(2) . .
C37 Na3 N5 C42 -131.1(2) . .
N4 Na3 N5 N6 114.0(2) . .
C24 Na3 N5 N6 -122.1(2) . .
C37 Na3 N5 N6 -14.1(2) . .
N4 Na3 N5 Na1 -152.40(15) . 4_666
C24 Na3 N5 Na1 -28.4(2) . 4_666
C37 Na3 N5 Na1 79.50(19) . 4_666
C26 N4 N3 C28 0.5(3) . .
Na3 N4 N3 C28 -135.9(2) . .
Na2 N4 N3 C28 94.0(2) . .
C26 N4 N3 Al2 -167.2(2) . .
Na3 N4 N3 Al2 56.4(2) . .
Na2 N4 N3 Al2 -73.69(15) . .
C26 N4 N3 Na2 -93.5(2) . .
Na3 N4 N3 Na2 130.13(15) . .
C25 Al2 N3 C28 51.7(4) . .
C24 Al2 N3 C28 170.4(3) . .
C23 Al2 N3 C28 -73.3(4) . .
C25 Al2 N3 N4 -145.9(2) . .
C24 Al2 N3 N4 -27.2(2) . .
C23 Al2 N3 N4 89.2(2) . .
C25 Al2 N3 Na2 155.14(15) . .
C24 Al2 N3 Na2 -86.18(15) . .
C23 Al2 N3 Na2 30.18(16) . .
C42 N5 N6 C40 0.9(3) . .
Na3 N5 N6 C40 -119.9(2) . .
Na1 N5 N6 C40 105.9(2) 4_666 .
C42 N5 N6 Al3 170.12(19) . .
Na3 N5 N6 Al3 49.34(19) . .
Na1 N5 N6 Al3 -84.89(13) 4_666 .
C42 N5 N6 Na1 -105.0(2) . 4_666
Na3 N5 N6 Na1 134.23(15) . 4_666
C39 Al3 N6 C40 -35.1(4) . .
C38 Al3 N6 C40 -155.0(3) . .
C37 Al3 N6 C40 86.8(4) . .
Na1 Al3 N6 C40 -128.4(4) 4_666 .
C39 Al3 N6 N5 161.8(2) . .
C38 Al3 N6 N5 41.8(2) . .
C37 Al3 N6 N5 -76.3(2) . .
Na1 Al3 N6 N5 68.44(17) 4_666 .
C39 Al3 N6 Na1 93.36(17) . 4_666
C38 Al3 N6 Na1 -26.61(15) . 4_666
C37 Al3 N6 Na1 -144.76(16) . 4_666
C12 N1 N2 C14 0.2(3) . .
Al1 N1 N2 C14 -163.5(2) . .
C12 N1 N2 Na2 -139.4(2) . .
Al1 N1 N2 Na2 56.9(2) . .
N3 N4 C26 C27 -0.4(3) . .
Na3 N4 C26 C27 125.5(3) . .
Na2 N4 C26 C27 -89.1(3) . .
N3 N4 C26 C33 179.9(3) . .
Na3 N4 C26 C33 -54.1(4) . .
Na2 N4 C26 C33 91.3(3) . .
N3 N4 C26 Na2 88.6(2) . .
Na3 N4 C26 Na2 -145.4(2) . .
N4 C26 C27 C28 0.2(4) . .
C33 C26 C27 C28 179.8(3) . .
Na2 C26 C27 C28 -60.0(3) . .
N1 N2 C14 C13 -0.3(4) . .
Na2 N2 C14 C13 131.3(2) . .
N1 N2 C14 C15 178.6(3) . .
Na2 N2 C14 C15 -49.8(4) . .
N5 N6 C40 C41 -0.6(3) . .
Al3 N6 C40 C41 -163.8(3) . .
Na1 N6 C40 C41 73.1(3) 4_666 .
N5 N6 C40 C47 176.4(3) . .
Al3 N6 C40 C47 13.2(5) . .
Na1 N6 C40 C47 -109.9(3) 4_666 .
N2 N1 C12 C13 0.0(4) . .
Al1 N1 C12 C13 156.2(3) . .
N2 N1 C12 C19 177.9(3) . .
Al1 N1 C12 C19 -25.9(5) . .
C20 C19 C12 N1 -59.3(4) . .
C22 C19 C12 N1 63.5(4) . .
C21 C19 C12 N1 -179.0(3) . .
C20 C19 C12 C13 118.2(4) . .
C22 C19 C12 C13 -119.0(4) . .
C21 C19 C12 C13 -1.5(5) . .
N1 C12 C13 C14 -0.2(4) . .
C19 C12 C13 C14 -178.0(3) . .
N2 C14 C13 C12 0.3(4) . .
C15 C14 C13 C12 -178.5(3) . .
N1 Al1 C9 Na1 -43.2(13) . .
C10 Al1 C9 Na1 -170.0(12) . .
C11 Al1 C9 Na1 74.2(13) . .
N4 N3 C28 C27 -0.3(3) . .
Al2 N3 C28 C27 162.6(3) . .
Na2 N3 C28 C27 64.8(3) . .
N4 N3 C28 C29 -180.0(3) . .
Al2 N3 C28 C29 -17.1(5) . .
Na2 N3 C28 C29 -114.8(3) . .
C26 C27 C28 N3 0.1(4) . .
C26 C27 C28 C29 179.7(3) . .
C25 Al2 C23 Na2 -156.78(15) . .
N3 Al2 C23 Na2 -31.29(15) . .
C24 Al2 C23 Na2 85.16(16) . .
C39 Al3 C37 Na3 175.05(17) . .
C38 Al3 C37 Na3 -63.0(2) . .
N6 Al3 C37 Na3 49.36(16) . .
Na1 Al3 C37 Na3 3.3(3) 4_666 .
N5 Na3 C37 Al3 -24.43(16) . .
N4 Na3 C37 Al3 -164.62(13) . .
C24 Na3 C37 Al3 106.68(17) . .
N3 C28 C29 C32 172.4(3) . .
C27 C28 C29 C32 -7.2(5) . .
N3 C28 C29 C30 53.5(4) . .
C27 C28 C29 C30 -126.1(4) . .
N3 C28 C29 C31 -69.1(4) . .
C27 C28 C29 C31 111.3(4) . .
N6 N5 C42 C41 -0.8(3) . .
Na3 N5 C42 C41 116.9(2) . .
Na1 N5 C42 C41 -85.2(3) 4_666 .
N6 N5 C42 C43 179.0(3) . .
Na3 N5 C42 C43 -63.3(3) . .
Na1 N5 C42 C43 94.6(3) 4_666 .
N6 C40 C41 C42 0.1(4) . .
C47 C40 C41 C42 -176.7(3) . .
N5 C42 C41 C40 0.4(4) . .
C43 C42 C41 C40 -179.4(3) . .
N4 C26 C33 C36 -40.1(4) . .
C27 C26 C33 C36 140.3(3) . .
Na2 C26 C33 C36 23.4(3) . .
N4 C26 C33 C34 81.3(4) . .
C27 C26 C33 C34 -98.3(4) . .
Na2 C26 C33 C34 144.8(3) . .
N4 C26 C33 C35 -158.9(3) . .
C27 C26 C33 C35 21.5(5) . .
Na2 C26 C33 C35 -95.4(3) . .
N6 C40 C47 C50 -61.9(4) . .
C41 C40 C47 C50 114.4(4) . .
N6 C40 C47 C48 179.6(3) . .
C41 C40 C47 C48 -4.1(5) . .
N6 C40 C47 C49 60.7(4) . .
C41 C40 C47 C49 -122.9(4) . .
N2 C14 C15 C18 -174.6(4) . .
C13 C14 C15 C18 4.1(5) . .
N2 C14 C15 C17 63.4(5) . .
C13 C14 C15 C17 -117.9(5) . .
N2 C14 C15 C16 -54.0(5) . .
C13 C14 C15 C16 124.7(4) . .
N1 Al1 C11 Na2 3.0(2) . .
C10 Al1 C11 Na2 128.9(2) . .
C9 Al1 C11 Na2 -110.60(18) . .
N5 C42 C43 C46 -2.9(4) . .
C41 C42 C43 C46 176.9(3) . .
N5 C42 C43 C45 117.6(3) . .
C41 C42 C43 C45 -62.6(4) . .
N5 C42 C43 C44 -123.3(4) . .
C41 C42 C43 C44 56.5(5) . .
C39 Al3 C38 Na1 -100.34(18) . 4_666
N6 Al3 C38 Na1 24.77(14) . 4_666
C37 Al3 C38 Na1 136.59(16) . 4_666
C25 Al2 C24 Na3 110.57(18) . .
N3 Al2 C24 Na3 -13.59(18) . .
C23 Al2 C24 Na3 -126.34(16) . .
N5 Na3 C24 Al2 -111.95(15) . .
N4 Na3 C24 Al2 30.71(14) . .
C37 Na3 C24 Al2 146.77(15) . .
C5 O2 C8 C7 -3.9(4) . .
Na1 O2 C8 C7 -177.5(3) . .
O2 C8 C7 C6 24.1(5) . .
C8 O2 C5 C6 -17.8(4) . .
Na1 O2 C5 C6 156.0(3) . .
C8 C7 C6 C5 -34.2(5) . .
O2 C5 C6 C7 32.0(5) . .
C1 O1 C2 C3 7.5(6) . .
Na1 O1 C2 C3 -154.0(4) . .
C2 O1 C1 C4 6.0(6) . .
Na1 O1 C1 C4 165.6(3) . .
O1 C2 C3 C4 -18.3(7) . .
C2 C3 C4 C1 21.4(7) . .
O1 C1 C4 C3 -17.4(7) . .
C14 N2 Na2 N4 -47.7(3) . .
N1 N2 Na2 N4 82.9(2) . .
C14 N2 Na2 C11 -176.7(3) . .
N1 N2 Na2 C11 -46.2(2) . .
C14 N2 Na2 C23 85.8(3) . .
N1 N2 Na2 C23 -143.62(19) . .
C14 N2 Na2 N3 -46.4(5) . .
N1 N2 Na2 N3 84.1(4) . .
C14 N2 Na2 C26 -78.6(3) . .
N1 N2 Na2 C26 51.9(2) . .
C26 N4 Na2 N2 -73.4(2) . .
N3 N4 Na2 N2 179.31(16) . .
Na3 N4 Na2 N2 69.9(2) . .
C26 N4 Na2 C11 43.0(2) . .
N3 N4 Na2 C11 -64.3(2) . .
Na3 N4 Na2 C11 -173.72(15) . .
C26 N4 Na2 C23 144.0(2) . .
N3 N4 Na2 C23 36.75(17) . .
Na3 N4 Na2 C23 -72.70(17) . .
C26 N4 Na2 N3 107.2(2) . .
Na3 N4 Na2 N3 -109.4(2) . .
N3 N4 Na2 C26 -107.2(2) . .
Na3 N4 Na2 C26 143.3(3) . .
Al1 C11 Na2 N2 17.22(17) . .
Al1 C11 Na2 N4 -123.08(16) . .
Al1 C11 Na2 C23 140.05(18) . .
Al1 C11 Na2 N3 -150.35(15) . .
Al1 C11 Na2 C26 -104.83(17) . .
Al2 C23 Na2 N2 -145.11(13) . .
Al2 C23 Na2 N4 3.83(15) . .
Al2 C23 Na2 C11 124.70(16) . .
Al2 C23 Na2 N3 22.32(11) . .
Al2 C23 Na2 C26 20.65(18) . .
C28 N3 Na2 N2 -106.3(4) . .
N4 N3 Na2 N2 -1.8(4) . .
Al2 N3 Na2 N2 115.6(4) . .
C28 N3 Na2 N4 -104.5(3) . .
Al2 N3 Na2 N4 117.34(18) . .
C28 N3 Na2 C11 21.9(2) . .
N4 N3 Na2 C11 126.39(18) . .
Al2 N3 Na2 C11 -116.27(14) . .
C28 N3 Na2 C23 115.6(2) . .
N4 N3 Na2 C23 -139.89(19) . .
Al2 N3 Na2 C23 -22.55(11) . .
C28 N3 Na2 C26 -66.6(2) . .
N4 N3 Na2 C26 37.93(16) . .
Al2 N3 Na2 C26 155.26(15) . .
N4 C26 Na2 N2 126.2(2) . .
C27 C26 Na2 N2 -126.36(19) . .
C33 C26 Na2 N2 8.5(2) . .
C27 C26 Na2 N4 107.4(3) . .
C33 C26 Na2 N4 -117.7(3) . .
N4 C26 Na2 C11 -143.4(2) . .
C27 C26 Na2 C11 -35.9(2) . .
C33 C26 Na2 C11 98.9(2) . .
N4 C26 Na2 C23 -39.6(2) . .
C27 C26 Na2 C23 67.8(2) . .
C33 C26 Na2 C23 -157.4(2) . .
N4 C26 Na2 N3 -41.85(17) . .
C27 C26 Na2 N3 65.56(19) . .
C33 C26 Na2 N3 -159.6(2) . .
C8 O2 Na1 O1 85.1(3) . .
C5 O2 Na1 O1 -87.7(3) . .
C8 O2 Na1 N5 -110.4(3) . 4_565
C5 O2 Na1 N5 76.8(3) . 4_565
C8 O2 Na1 N6 -110.0(3) . 4_565
C5 O2 Na1 N6 77.2(3) . 4_565
C8 O2 Na1 C9 -0.8(3) . .
C5 O2 Na1 C9 -173.6(3) . .
C8 O2 Na1 C38 173.5(3) . 4_565
C5 O2 Na1 C38 0.7(3) . 4_565
C8 O2 Na1 Al3 -166.7(2) . 4_565
C5 O2 Na1 Al3 20.5(3) . 4_565
C1 O1 Na1 O2 -148.1(4) . .
C2 O1 Na1 O2 9.5(3) . .
C1 O1 Na1 N5 59.7(4) . 4_565
C2 O1 Na1 N5 -142.7(3) . 4_565
C1 O1 Na1 N6 42.8(4) . 4_565
C2 O1 Na1 N6 -159.6(3) . 4_565
C1 O1 Na1 C9 -59.6(4) . .
C2 O1 Na1 C9 98.0(3) . .
C1 O1 Na1 C38 105.6(4) . 4_565
C2 O1 Na1 C38 -96.8(3) . 4_565
C1 O1 Na1 Al3 71.0(4) . 4_565
C2 O1 Na1 Al3 -131.4(3) . 4_565
Al1 C9 Na1 O2 53.1(12) . .
Al1 C9 Na1 O1 -46.1(12) . .
Al1 C9 Na1 N5 163.7(12) . 4_565
Al1 C9 Na1 N6 -164.6(12) . 4_565
Al1 C9 Na1 C38 -107.7(12) . 4_565
Al1 C9 Na1 Al3 -139.2(12) . 4_565
