#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:51:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178629 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074024.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_4074024
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_moiety         'C28 H52 Al N4 Na O, 0.5(C8 H10)'
_chemical_formula_sum            'C32 H57 Al N4 Na O'
_chemical_formula_weight         563.79
_chemical_name_common            'Compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.456(2)
_cell_angle_beta                 107.236(2)
_cell_angle_gamma                109.556(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2984(10)
_cell_length_b                   13.0764(13)
_cell_length_c                   15.4157(16)
_cell_measurement_temperature    150(2)
_cell_volume                     1750.3(3)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+2.9962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                5485
_reflns_number_total             6157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700828b-file002.cif
_cod_data_source_block           sara28m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4074024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Al1 Al -0.07014(9) 0.47286(7) 0.19188(6) 0.0147(2) Uani 1 1 d .
Na1 Na 0.22541(13) 0.54654(10) 0.13577(8) 0.0210(3) Uani 1 1 d .
N3 N -0.0234(3) 0.3412(2) 0.17960(17) 0.0155(5) Uani 1 1 d .
N1 N 0.1240(3) 0.6045(2) 0.26217(17) 0.0169(5) Uani 1 1 d .
N4 N 0.1041(3) 0.3641(2) 0.15942(17) 0.0159(5) Uani 1 1 d .
O1 O 0.4794(2) 0.6567(2) 0.17819(16) 0.0302(5) Uani 1 1 d .
N2 N 0.1291(3) 0.6802(2) 0.21045(17) 0.0183(5) Uani 1 1 d .
C14 C 0.1231(3) 0.2668(2) 0.1445(2) 0.0163(6) Uani 1 1 d .
C3 C 0.2404(3) 0.7822(2) 0.2697(2) 0.0197(6) Uani 1 1 d .
C12 C -0.0824(3) 0.2292(2) 0.1743(2) 0.0185(6) Uani 1 1 d .
C1 C 0.2351(3) 0.6633(3) 0.3529(2) 0.0186(6) Uani 1 1 d .
C13 C 0.0089(3) 0.1805(3) 0.1527(2) 0.0210(6) Uani 1 1 d .
H13 H -0.0036 0.1033 0.1450 0.025 Uiso 1 1 calc R
C20 C 0.2065(4) 0.1432(3) 0.0479(2) 0.0260(7) Uani 1 1 d .
H20A H 0.1608 0.0791 0.0683 0.039 Uiso 1 1 calc R
H20B H 0.2934 0.1386 0.0365 0.039 Uiso 1 1 calc R
H20C H 0.1324 0.1380 -0.0120 0.039 Uiso 1 1 calc R
C19 C 0.2579(3) 0.2590(3) 0.1278(2) 0.0192(6) Uani 1 1 d .
C23 C -0.1999(4) 0.4957(3) 0.2587(2) 0.0272(7) Uani 1 1 d .
H23A H -0.3056 0.4470 0.2150 0.041 Uiso 1 1 calc R
H23B H -0.1824 0.5772 0.2776 0.041 Uiso 1 1 calc R
H23C H -0.1762 0.4743 0.3166 0.041 Uiso 1 1 calc R
C24 C -0.1491(4) 0.4648(3) 0.0560(2) 0.0238(7) Uani 1 1 d .
C2 C 0.3104(3) 0.7758(3) 0.3598(2) 0.0212(6) Uani 1 1 d .
H2 H 0.3930 0.8367 0.4147 0.025 Uiso 1 1 calc R
C21 C 0.3685(3) 0.2644(3) 0.2229(2) 0.0245(7) Uani 1 1 d .
H21A H 0.4036 0.3390 0.2735 0.037 Uiso 1 1 calc R
H21B H 0.4547 0.2560 0.2130 0.037 Uiso 1 1 calc R
H21C H 0.3178 0.2015 0.2428 0.037 Uiso 1 1 calc R
C15 C -0.2275(3) 0.1705(3) 0.1855(2) 0.0237(7) Uani 1 1 d .
C8 C 0.2706(4) 0.8851(3) 0.2355(2) 0.0253(7) Uani 1 1 d .
C22 C 0.3376(4) 0.3578(3) 0.0980(3) 0.0262(7) Uani 1 1 d .
C4 C 0.2713(3) 0.6086(3) 0.4296(2) 0.0231(7) Uani 1 1 d .
C18 C -0.3567(4) 0.1782(3) 0.1104(3) 0.0330(8) Uani 1 1 d .
H18A H -0.3389 0.2595 0.1234 0.049 Uiso 1 1 calc R
H18B H -0.4517 0.1350 0.1143 0.049 Uiso 1 1 calc R
H18C H -0.3621 0.1450 0.0453 0.049 Uiso 1 1 calc R
C9 C 0.1385(4) 0.9180(3) 0.2225(3) 0.0371(9) Uani 1 1 d .
H9A H 0.0455 0.8519 0.1746 0.056 Uiso 1 1 calc R
H9B H 0.1562 0.9839 0.1999 0.056 Uiso 1 1 calc R
H9C H 0.1293 0.9392 0.2846 0.056 Uiso 1 1 calc R
C28 C 0.5947(4) 0.7097(3) 0.2745(2) 0.0323(8) Uani 1 1 d .
H28A H 0.6194 0.6508 0.2976 0.039 Uiso 1 1 calc R
H28B H 0.5619 0.7499 0.3199 0.039 Uiso 1 1 calc R
C26 C 0.7123(4) 0.7397(3) 0.1662(3) 0.0378(9) Uani 1 1 d .
H26A H 0.7494 0.7994 0.1384 0.045 Uiso 1 1 calc R
H26B H 0.7689 0.6917 0.1656 0.045 Uiso 1 1 calc R
C17 C -0.2136(4) 0.2260(3) 0.2876(3) 0.0324(8) Uani 1 1 d .
H17A H -0.1320 0.2193 0.3349 0.049 Uiso 1 1 calc R
H17B H -0.3083 0.1863 0.2933 0.049 Uiso 1 1 calc R
H17C H -0.1917 0.3079 0.3000 0.049 Uiso 1 1 calc R
C16 C -0.2624(4) 0.0427(3) 0.1680(3) 0.0436(10) Uani 1 1 d .
H16A H -0.2767 0.0046 0.1016 0.065 Uiso 1 1 calc R
H16B H -0.3543 0.0049 0.1774 0.065 Uiso 1 1 calc R
H16C H -0.1785 0.0366 0.2138 0.065 Uiso 1 1 calc R
C11 C 0.4158(4) 0.9882(3) 0.3107(3) 0.0419(9) Uani 1 1 d .
H11A H 0.4056 1.0098 0.3725 0.063 Uiso 1 1 calc R
H11B H 0.4344 1.0541 0.2879 0.063 Uiso 1 1 calc R
H11C H 0.5002 0.9669 0.3198 0.063 Uiso 1 1 calc R
C7 C 0.3836(5) 0.7030(3) 0.5256(3) 0.0452(10) Uani 1 1 d .
H7A H 0.4772 0.7444 0.5194 0.068 Uiso 1 1 calc R
H7B H 0.4042 0.6684 0.5755 0.068 Uiso 1 1 calc R
H7C H 0.3420 0.7575 0.5441 0.068 Uiso 1 1 calc R
C27 C 0.7279(4) 0.7945(4) 0.2673(3) 0.0440(10) Uani 1 1 d .
H27A H 0.8232 0.8045 0.3161 0.053 Uiso 1 1 calc R
H27B H 0.7249 0.8708 0.2765 0.053 Uiso 1 1 calc R
C5 C 0.1310(5) 0.5399(4) 0.4427(3) 0.0483(11) Uani 1 1 d .
H5A H 0.0835 0.5905 0.4592 0.072 Uiso 1 1 calc R
H5B H 0.1589 0.5100 0.4950 0.072 Uiso 1 1 calc R
H5C H 0.0604 0.4751 0.3822 0.072 Uiso 1 1 calc R
C6 C 0.3409(5) 0.5273(4) 0.3994(3) 0.0437(10) Uani 1 1 d .
H6A H 0.2684 0.4651 0.3378 0.066 Uiso 1 1 calc R
H6B H 0.3666 0.4938 0.4494 0.066 Uiso 1 1 calc R
H6C H 0.4320 0.5711 0.3916 0.066 Uiso 1 1 calc R
C10 C 0.2849(5) 0.8535(3) 0.1386(3) 0.0419(10) Uani 1 1 d .
H10A H 0.3682 0.8310 0.1461 0.063 Uiso 1 1 calc R
H10B H 0.3046 0.9205 0.1174 0.063 Uiso 1 1 calc R
H10C H 0.1912 0.7887 0.0901 0.063 Uiso 1 1 calc R
C25 C 0.5509(5) 0.6681(5) 0.1120(3) 0.0610(14) Uani 1 1 d .
H25A H 0.5078 0.7044 0.0681 0.073 Uiso 1 1 calc R
H25B H 0.5331 0.5906 0.0720 0.073 Uiso 1 1 calc R
C29 C 0.8784(10) 0.9959(10) 0.5149(5) 0.129(3) Uani 1 1 d U
H29 H 0.7894 0.9909 0.5239 0.155 Uiso 1 1 calc R
C30 C 0.9292(10) 0.9141(9) 0.5311(5) 0.119(3) Uani 1 1 d U
C31 C 1.0524(11) 0.9162(9) 0.5134(5) 0.130(3) Uani 1 1 d U
H31 H 1.0883 0.8590 0.5204 0.156 Uiso 1 1 calc R
C32 C 0.8397(14) 0.8064(13) 0.5565(10) 0.243(7) Uani 1 1 d U
H32A H 0.8510 0.7381 0.5251 0.364 Uiso 1 1 calc R
H32B H 0.7329 0.7902 0.5330 0.364 Uiso 1 1 calc R
H32C H 0.8806 0.8251 0.6269 0.364 Uiso 1 1 calc R
H22C H 0.269(4) 0.361(3) 0.038(3) 0.025(9) Uiso 1 1 d .
H22A H 0.380(3) 0.428(3) 0.149(2) 0.017(8) Uiso 1 1 d .
H24A H -0.152(5) 0.527(5) 0.046(4) 0.071(16) Uiso 1 1 d .
H22B H 0.410(4) 0.347(3) 0.083(2) 0.024(9) Uiso 1 1 d .
H24C H -0.248(5) 0.399(4) 0.019(3) 0.060(13) Uiso 1 1 d .
H24B H -0.093(6) 0.447(4) 0.022(4) 0.074(16) 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
N3 Al1 N1 104.02(10) . .
N3 Al1 C23 121.81(12) . .
N1 Al1 C23 106.83(13) . .
N3 Al1 C24 102.07(13) . .
N1 Al1 C24 108.83(13) . .
C23 Al1 C24 112.52(15) . .
N3 Al1 Na1 75.57(8) . .
N1 Al1 Na1 50.77(7) . .
C23 Al1 Na1 156.63(11) . .
C24 Al1 Na1 74.87(11) . .
O1 Na1 N4 129.00(9) . .
O1 Na1 N2 106.69(9) . .
N4 Na1 N2 104.83(8) . .
O1 Na1 N1 115.31(9) . .
N4 Na1 N1 76.52(8) . .
N2 Na1 N1 31.88(7) . .
O1 Na1 C24 92.75(10) . 2_565
N4 Na1 C24 115.59(10) . 2_565
N2 Na1 C24 105.95(10) . 2_565
N1 Na1 C24 132.57(10) . 2_565
O1 Na1 C22 78.34(9) . .
N4 Na1 C22 60.86(8) . .
N2 Na1 C22 161.97(9) . .
N1 Na1 C22 130.19(9) . .
C24 Na1 C22 90.87(10) 2_565 .
O1 Na1 Al1 150.62(7) . .
N4 Na1 Al1 54.11(6) . .
N2 Na1 Al1 53.02(6) . .
N1 Na1 Al1 35.81(6) . .
C24 Na1 Al1 112.26(8) 2_565 .
C22 Na1 Al1 114.84(7) . .
O1 Na1 H22A 66.8(7) . .
N4 Na1 H22A 66.4(7) . .
N2 Na1 H22A 151.6(7) . .
N1 Na1 H22A 123.6(7) . .
C24 Na1 H22A 102.0(7) 2_565 .
C22 Na1 H22A 15.9(7) . .
Al1 Na1 H22A 119.4(7) . .
C12 N3 N4 109.4(2) . .
C12 N3 Al1 140.5(2) . .
N4 N3 Al1 109.63(17) . .
C1 N1 N2 108.6(2) . .
C1 N1 Al1 141.3(2) . .
N2 N1 Al1 106.63(17) . .
C1 N1 Na1 112.07(18) . .
N2 N1 Na1 72.25(14) . .
Al1 N1 Na1 93.42(10) . .
C14 N4 N3 106.4(2) . .
C14 N4 Na1 132.36(19) . .
N3 N4 Na1 120.61(16) . .
C25 O1 C28 107.9(3) . .
C25 O1 Na1 125.5(2) . .
C28 O1 Na1 125.93(19) . .
C3 N2 N1 107.0(2) . .
C3 N2 Na1 111.48(18) . .
N1 N2 Na1 75.87(14) . .
N4 C14 C13 110.3(3) . .
N4 C14 C19 122.7(3) . .
C13 C14 C19 127.0(3) . .
N2 C3 C2 110.3(3) . .
N2 C3 C8 119.7(3) . .
C2 C3 C8 130.0(3) . .
N3 C12 C13 107.6(3) . .
N3 C12 C15 124.5(2) . .
C13 C12 C15 127.8(3) . .
N1 C1 C2 108.1(3) . .
N1 C1 C4 124.4(3) . .
C2 C1 C4 127.4(3) . .
C12 C13 C14 106.3(3) . .
C12 C13 H13 126.8 . .
C14 C13 H13 126.8 . .
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 . .
C14 C19 C22 112.0(2) . .
C14 C19 C20 109.5(2) . .
C22 C19 C20 108.9(3) . .
C14 C19 C21 108.1(2) . .
C22 C19 C21 109.0(3) . .
C20 C19 C21 109.3(2) . .
Al1 C23 H23A 109.5 . .
Al1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Al1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Al1 C24 Na1 172.55(18) . 2_565
Al1 C24 H24A 117(3) . .
Na1 C24 H24A 65(3) 2_565 .
Al1 C24 H24C 110(3) . .
Na1 C24 H24C 74(3) 2_565 .
H24A C24 H24C 110(4) . .
Al1 C24 H24B 113(3) . .
Na1 C24 H24B 60(3) 2_565 .
H24A C24 H24B 103(4) . .
H24C C24 H24B 101(4) . .
C1 C2 C3 106.0(3) . .
C1 C2 H2 127.0 . .
C3 C2 H2 127.0 . .
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 . .
C12 C15 C17 110.9(3) . .
C12 C15 C16 109.2(2) . .
C17 C15 C16 108.3(3) . .
C12 C15 C18 109.5(3) . .
C17 C15 C18 110.2(3) . .
C16 C15 C18 108.7(3) . .
C3 C8 C10 110.2(3) . .
C3 C8 C9 108.6(3) . .
C10 C8 C9 109.0(3) . .
C3 C8 C11 110.1(3) . .
C10 C8 C11 109.5(3) . .
C9 C8 C11 109.4(3) . .
C19 C22 Na1 109.70(19) . .
C19 C22 H22C 112.5(19) . .
Na1 C22 H22C 65.5(19) . .
C19 C22 H22A 110.2(19) . .
Na1 C22 H22A 49.2(19) . .
H22C C22 H22A 110(3) . .
C19 C22 H22B 110(2) . .
Na1 C22 H22B 139(2) . .
H22C C22 H22B 105(3) . .
H22A C22 H22B 109(3) . .
C7 C4 C5 108.7(3) . .
C7 C4 C1 109.3(3) . .
C5 C4 C1 111.5(3) . .
C7 C4 C6 108.8(3) . .
C5 C4 C6 109.0(3) . .
C1 C4 C6 109.4(3) . .
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 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C28 C27 105.4(3) . .
O1 C28 H28A 110.7 . .
C27 C28 H28A 110.7 . .
O1 C28 H28B 110.7 . .
C27 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
C25 C26 C27 104.2(3) . .
C25 C26 H26A 110.9 . .
C27 C26 H26A 110.9 . .
C25 C26 H26B 110.9 . .
C27 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
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 . .
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 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C28 C27 C26 103.6(3) . .
C28 C27 H27A 111.0 . .
C26 C27 H27A 111.0 . .
C28 C27 H27B 111.0 . .
C26 C27 H27B 111.0 . .
H27A C27 H27B 109.0 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C25 C26 109.5(3) . .
O1 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
O1 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
C31 C29 C30 124.3(10) 2_776 .
C31 C29 H29 117.9 2_776 .
C30 C29 H29 117.9 . .
C31 C30 C29 118.6(10) . .
C31 C30 C32 117.5(12) . .
C29 C30 C32 123.4(10) . .
C30 C31 C29 117.0(10) . 2_776
C30 C31 H31 121.5 . .
C29 C31 H31 121.5 2_776 .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N3 1.924(2) .
Al1 N1 1.935(3) .
Al1 C23 1.971(3) .
Al1 C24 1.974(3) .
Al1 Na1 3.3011(14) .
Na1 O1 2.324(2) .
Na1 N4 2.456(3) .
Na1 N2 2.516(3) .
Na1 N1 2.562(3) .
Na1 C24 2.782(3) 2_565
Na1 C22 3.075(4) .
Na1 H22A 2.57(3) .
N3 C12 1.358(4) .
N3 N4 1.389(3) .
N1 C1 1.362(4) .
N1 N2 1.395(3) .
N4 C14 1.334(4) .
O1 C25 1.429(4) .
O1 C28 1.433(4) .
N2 C3 1.326(4) .
C14 C13 1.391(4) .
C14 C19 1.517(4) .
C3 C2 1.398(4) .
C3 C8 1.519(4) .
C12 C13 1.377(4) .
C12 C15 1.515(4) .
C1 C2 1.378(4) .
C1 C4 1.527(4) .
C13 H13 0.9500 .
C20 C19 1.537(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19 C22 1.523(4) .
C19 C21 1.538(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 Na1 2.782(3) 2_565
C24 H24A 0.87(5) .
C24 H24C 0.98(5) .
C24 H24B 0.93(5) .
C2 H2 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C15 C17 1.525(5) .
C15 C16 1.530(4) .
C15 C18 1.533(5) .
C8 C10 1.526(5) .
C8 C9 1.532(5) .
C8 C11 1.532(5) .
C22 H22C 1.00(4) .
C22 H22A 0.93(3) .
C22 H22B 0.89(4) .
C4 C7 1.515(5) .
C4 C5 1.521(5) .
C4 C6 1.535(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C28 C27 1.500(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C26 C25 1.461(5) .
C26 C27 1.504(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C29 C31 1.369(12) 2_776
C29 C30 1.375(13) .
C29 H29 0.9500 .
C30 C31 1.368(11) .
C30 C32 1.603(14) .
C31 C29 1.369(12) 2_776
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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
N3 Al1 Na1 O1 -108.81(17) . .
N1 Al1 Na1 O1 13.40(17) . .
C23 Al1 Na1 O1 32.2(3) . .
C24 Al1 Na1 O1 144.14(19) . .
N3 Al1 Na1 N4 -1.47(10) . .
N1 Al1 Na1 N4 120.75(12) . .
C23 Al1 Na1 N4 139.5(3) . .
C24 Al1 Na1 N4 -108.52(13) . .
N3 Al1 Na1 N2 -161.58(11) . .
N1 Al1 Na1 N2 -39.37(11) . .
C23 Al1 Na1 N2 -20.6(3) . .
C24 Al1 Na1 N2 91.36(13) . .
N3 Al1 Na1 N1 -122.21(12) . .
C23 Al1 Na1 N1 18.8(3) . .
C24 Al1 Na1 N1 130.73(14) . .
N3 Al1 Na1 C24 104.78(11) . 2_565
N1 Al1 Na1 C24 -133.00(13) . 2_565
C23 Al1 Na1 C24 -114.3(3) . 2_565
C24 Al1 Na1 C24 -2.27(19) . 2_565
N3 Al1 Na1 C22 2.80(11) . .
N1 Al1 Na1 C22 125.01(13) . .
C23 Al1 Na1 C22 143.8(3) . .
C24 Al1 Na1 C22 -104.25(14) . .
N1 Al1 N3 C12 149.0(3) . .
C23 Al1 N3 C12 28.6(4) . .
C24 Al1 N3 C12 -97.8(3) . .
Na1 Al1 N3 C12 -168.5(3) . .
N1 Al1 N3 N4 -40.26(19) . .
C23 Al1 N3 N4 -160.67(18) . .
C24 Al1 N3 N4 72.9(2) . .
Na1 Al1 N3 N4 2.23(15) . .
N3 Al1 N1 C1 -75.0(3) . .
C23 Al1 N1 C1 55.0(3) . .
C24 Al1 N1 C1 176.8(3) . .
Na1 Al1 N1 C1 -132.6(3) . .
N3 Al1 N1 N2 130.12(17) . .
C23 Al1 N1 N2 -99.85(19) . .
C24 Al1 N1 N2 21.9(2) . .
Na1 Al1 N1 N2 72.49(16) . .
N3 Al1 N1 Na1 57.63(11) . .
C23 Al1 N1 Na1 -172.34(11) . .
C24 Al1 N1 Na1 -50.61(14) . .
O1 Na1 N1 C1 -22.5(2) . .
N4 Na1 N1 C1 104.5(2) . .
N2 Na1 N1 C1 -103.4(2) . .
C24 Na1 N1 C1 -143.0(2) 2_565 .
C22 Na1 N1 C1 73.6(2) . .
Al1 Na1 N1 C1 150.3(2) . .
O1 Na1 N1 N2 80.85(16) . .
N4 Na1 N1 N2 -152.10(15) . .
C24 Na1 N1 N2 -39.6(2) 2_565 .
C22 Na1 N1 N2 176.99(15) . .
Al1 Na1 N1 N2 -106.37(17) . .
O1 Na1 N1 Al1 -172.77(9) . .
N4 Na1 N1 Al1 -45.73(9) . .
N2 Na1 N1 Al1 106.37(17) . .
C24 Na1 N1 Al1 66.79(15) 2_565 .
C22 Na1 N1 Al1 -76.64(14) . .
C12 N3 N4 C14 -1.5(3) . .
Al1 N3 N4 C14 -175.30(18) . .
C12 N3 N4 Na1 170.41(18) . .
Al1 N3 N4 Na1 -3.4(2) . .
O1 Na1 N4 C14 -45.3(3) . .
N2 Na1 N4 C14 -171.9(2) . .
N1 Na1 N4 C14 -157.1(3) . .
C24 Na1 N4 C14 71.9(3) 2_565 .
C22 Na1 N4 C14 -3.8(2) . .
Al1 Na1 N4 C14 171.8(3) . .
O1 Na1 N4 N3 145.24(18) . .
N2 Na1 N4 N3 18.6(2) . .
N1 Na1 N4 N3 33.42(18) . .
C24 Na1 N4 N3 -97.6(2) 2_565 .
C22 Na1 N4 N3 -173.3(2) . .
Al1 Na1 N4 N3 2.29(15) . .
N4 Na1 O1 C25 108.6(3) . .
N2 Na1 O1 C25 -125.5(3) . .
N1 Na1 O1 C25 -158.5(3) . .
C24 Na1 O1 C25 -18.0(4) 2_565 .
C22 Na1 O1 C25 72.4(3) . .
Al1 Na1 O1 C25 -167.1(3) . .
N4 Na1 O1 C28 -61.0(3) . .
N2 Na1 O1 C28 64.9(3) . .
N1 Na1 O1 C28 31.9(3) . .
C24 Na1 O1 C28 172.5(2) 2_565 .
C22 Na1 O1 C28 -97.2(3) . .
Al1 Na1 O1 C28 23.3(3) . .
C1 N1 N2 C3 -0.6(3) . .
Al1 N1 N2 C3 163.19(18) . .
Na1 N1 N2 C3 -108.5(2) . .
C1 N1 N2 Na1 108.0(2) . .
Al1 N1 N2 Na1 -88.27(12) . .
O1 Na1 N2 C3 -8.3(2) . .
N4 Na1 N2 C3 131.06(19) . .
N1 Na1 N2 C3 103.0(2) . .
C24 Na1 N2 C3 -106.2(2) 2_565 .
C22 Na1 N2 C3 95.5(4) . .
Al1 Na1 N2 C3 147.6(2) . .
O1 Na1 N2 N1 -111.29(15) . .
N4 Na1 N2 N1 28.08(16) . .
C24 Na1 N2 N1 150.79(15) 2_565 .
C22 Na1 N2 N1 -7.5(4) . .
Al1 Na1 N2 N1 44.65(12) . .
N3 N4 C14 C13 1.1(3) . .
Na1 N4 C14 C13 -169.4(2) . .
N3 N4 C14 C19 -175.2(2) . .
Na1 N4 C14 C19 14.2(4) . .
N1 N2 C3 C2 0.5(3) . .
Na1 N2 C3 C2 -80.7(2) . .
N1 N2 C3 C8 -177.5(2) . .
Na1 N2 C3 C8 101.4(3) . .
N4 N3 C12 C13 1.3(3) . .
Al1 N3 C12 C13 172.1(2) . .
N4 N3 C12 C15 -175.9(3) . .
Al1 N3 C12 C15 -5.2(5) . .
N2 N1 C1 C2 0.5(3) . .
Al1 N1 C1 C2 -154.1(3) . .
Na1 N1 C1 C2 78.3(2) . .
N2 N1 C1 C4 -176.6(2) . .
Al1 N1 C1 C4 28.8(5) . .
Na1 N1 C1 C4 -98.8(3) . .
N3 C12 C13 C14 -0.6(3) . .
C15 C12 C13 C14 176.5(3) . .
N4 C14 C13 C12 -0.4(3) . .
C19 C14 C13 C12 175.8(3) . .
N4 C14 C19 C22 -18.4(4) . .
C13 C14 C19 C22 165.9(3) . .
N4 C14 C19 C20 -139.4(3) . .
C13 C14 C19 C20 44.9(4) . .
N4 C14 C19 C21 101.7(3) . .
C13 C14 C19 C21 -74.0(4) . .
N3 Al1 C24 Na1 -54.8(14) . 2_565
N1 Al1 C24 Na1 54.8(14) . 2_565
C23 Al1 C24 Na1 173.0(13) . 2_565
Na1 Al1 C24 Na1 16.4(13) . 2_565
N1 C1 C2 C3 -0.2(3) . .
C4 C1 C2 C3 176.8(3) . .
N2 C3 C2 C1 -0.2(3) . .
C8 C3 C2 C1 177.5(3) . .
N3 C12 C15 C17 -64.6(4) . .
C13 C12 C15 C17 118.7(3) . .
N3 C12 C15 C16 176.1(3) . .
C13 C12 C15 C16 -0.5(5) . .
N3 C12 C15 C18 57.2(4) . .
C13 C12 C15 C18 -119.5(3) . .
N2 C3 C8 C10 -51.7(4) . .
C2 C3 C8 C10 130.8(3) . .
N2 C3 C8 C9 67.6(4) . .
C2 C3 C8 C9 -109.9(4) . .
N2 C3 C8 C11 -172.6(3) . .
C2 C3 C8 C11 9.9(4) . .
C14 C19 C22 Na1 13.4(3) . .
C20 C19 C22 Na1 134.7(2) . .
C21 C19 C22 Na1 -106.1(2) . .
O1 Na1 C22 C19 142.2(2) . .
N4 Na1 C22 C19 -6.12(19) . .
N2 Na1 C22 C19 33.9(5) . .
N1 Na1 C22 C19 28.8(3) . .
C24 Na1 C22 C19 -125.2(2) 2_565 .
Al1 Na1 C22 C19 -10.1(2) . .
N1 C1 C4 C7 -171.0(3) . .
C2 C1 C4 C7 12.5(4) . .
N1 C1 C4 C5 -50.7(4) . .
C2 C1 C4 C5 132.7(3) . .
N1 C1 C4 C6 69.9(4) . .
C2 C1 C4 C6 -106.6(4) . .
C25 O1 C28 C27 23.2(4) . .
Na1 O1 C28 C27 -165.7(2) . .
O1 C28 C27 C26 -30.9(4) . .
C25 C26 C27 C28 26.8(4) . .
C28 O1 C25 C26 -6.0(5) . .
Na1 O1 C25 C26 -177.2(3) . .
C27 C26 C25 O1 -13.5(5) . .
C31 C29 C30 C31 -3.5(13) 2_776 .
C31 C29 C30 C32 -175.3(8) 2_776 .
C29 C30 C31 C29 3.3(12) . 2_776
C32 C30 C31 C29 175.5(8) . 2_776
