#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:48:38 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181557 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/86/7118611.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_7118611
loop_
_publ_author_name
'Saikawa, Makoto'
'Daicho, Manami'
'Nakamura, Takashi'
'Uchida, Junji'
'Yamamura, Masaki'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Synthesis of a new family of ionophores based on aluminum-dipyrrin
 complexes (ALDIPYs) and their strong recognition of alkaline earth ions.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4014
_journal_page_last               4017
_journal_paper_doi               10.1039/c6cc00250a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C64 H59 Al2 N4 Na O11'
_chemical_formula_weight         1137.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.987(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6207(14)
_cell_length_b                   7.271(3)
_cell_length_c                   35.445(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5884(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0660
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15115
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.615
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3497
_refine_ls_wR_factor_ref         0.3923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3452
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc00250a2.cif
_cod_data_source_block           l8al_0ma
_cod_depositor_comments
;Adding full bibliography for 7118609--7118613.cif.

 Adding full bibliography for 7118609--7118613.cif.
;
_cod_database_code               7118611
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.05772(7) 0.2942(3) 0.17112(4) 0.0396(6) Uani 1 1 d . . . . .
C1 C 0.0504(2) 0.3022(8) 0.08428(13) 0.0315(13) Uani 1 1 d . . . . .
C2 C -0.0730(2) 0.4404(8) 0.10907(14) 0.0351(13) Uani 1 1 d . . . . .
C3 C 0.1555(2) 0.0622(8) -0.00566(14) 0.0335(13) Uani 1 1 d . . . . .
C4 C -0.0285(2) 0.4105(8) 0.09211(14) 0.0316(12) Uani 1 1 d . . . . .
C5 C 0.1008(2) 0.0033(9) 0.03776(15) 0.0392(14) Uani 1 1 d . . . . .
C6 C 0.1759(2) 0.2200(9) 0.01539(14) 0.0382(14) Uani 1 1 d . . . . .
H1 H 0.2021 0.2940 0.0080 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1915(3) 0.1242(11) 0.32301(15) 0.0496(17) Uani 1 1 d . . . . .
H2 H 0.1958 0.1274 0.3508 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1735(2) 0.1095(9) 0.19874(14) 0.0366(14) Uani 1 1 d . . . . .
C9 C 0.1036(2) 0.2125(8) 0.09328(14) 0.0307(12) Uani 1 1 d . . . . .
C10 C -0.0340(2) 0.4504(8) 0.05108(14) 0.0363(14) Uani 1 1 d . . . . .
H3 H -0.0654 0.5135 0.0310 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0146(2) 0.3795(9) 0.04674(14) 0.0349(13) Uani 1 1 d . . . . .
H4 H 0.0229 0.3819 0.0226 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2139(3) 0.0280(10) 0.18381(15) 0.0465(17) Uani 1 1 d . . . . .
H5 H 0.2490 -0.0349 0.1993 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1453(2) 0.2067(9) 0.29390(13) 0.0352(14) Uani 1 1 d . . . . .
C14 C 0.1597(2) 0.2797(8) 0.04789(13) 0.0328(13) Uani 1 1 d . . . . .
C15 C 0.1219(2) 0.1641(8) 0.05852(13) 0.0312(13) Uani 1 1 d . . . . .
C16 C 0.1177(3) -0.0486(9) 0.00557(15) 0.0405(15) Uani 1 1 d . . . . .
H6 H 0.1033 -0.1600 -0.0087 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1117(2) 0.3753(10) 0.16066(14) 0.0430(16) Uani 1 1 d . . . . .
C18 C 0.1790(2) 0.1139(9) 0.24114(14) 0.0392(15) Uani 1 1 d . . . . .
C19 C 0.1396(2) 0.1544(9) 0.13221(14) 0.0364(14) Uani 1 1 d . . . . .
C20 C 0.1923(2) 0.0581(9) 0.14260(15) 0.0433(16) Uani 1 1 d . . . . .
H7 H 0.2101 0.0200 0.1243 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1828(3) 0.4553(10) 0.06935(17) 0.0467(16) Uani 1 1 d . . . . .
H13 H 0.1572 0.5568 0.0550 0.070 Uiso 1 1 calc R U . . .
H14 H 0.2224 0.4765 0.0699 0.070 Uiso 1 1 calc R U . . .
H15 H 0.1841 0.4483 0.0973 0.070 Uiso 1 1 calc R U . . .
C22 C -0.1256(3) 0.5232(11) 0.08627(17) 0.056(2) Uani 1 1 d . . . . .
H8 H -0.1311 0.5701 0.0601 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1737(3) 0.0009(11) -0.03984(18) 0.0548(19) Uani 1 1 d . . . . .
H16 H 0.1824 0.1090 -0.0531 0.082 Uiso 1 1 calc R U . . .
H17 H 0.1418 -0.0693 -0.0597 0.082 Uiso 1 1 calc R U . . .
H18 H 0.2086 -0.0768 -0.0289 0.082 Uiso 1 1 calc R U . . .
C24 C -0.1631(3) 0.4650(12) 0.13839(18) 0.063(2) Uani 1 1 d . . . . .
H9 H -0.1933 0.4755 0.1489 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0591(3) -0.1218(10) 0.04872(17) 0.0514(17) Uani 1 1 d . . . . .
H19 H 0.0718 -0.1296 0.0784 0.077 Uiso 1 1 calc R U . . .
H20 H 0.0595 -0.2449 0.0375 0.077 Uiso 1 1 calc R U . . .
H21 H 0.0194 -0.0713 0.0373 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2273(3) 0.0342(12) 0.27091(17) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.2570 -0.0210 0.2637 0.079 Uiso 1 1 calc R U . . .
C27 C -0.1709(3) 0.5398(14) 0.1007(2) 0.084(3) Uani 1 1 d . . . . .
H11 H -0.2062 0.6010 0.0850 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2324(3) 0.0350(13) 0.31112(17) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.2644 -0.0267 0.3310 0.087 Uiso 1 1 calc R U . . .
O1 O -0.01344(15) 0.3077(6) 0.17411(9) 0.0344(10) Uani 1 1 d . . . . .
O2 O 0.08501(14) 0.2556(5) 0.22571(9) 0.0312(9) Uani 1 1 d . . . . .
N1 N 0.12821(19) 0.1880(7) 0.16773(11) 0.0354(12) Uani 1 1 d . . . . .
O3 O 0.10071(16) 0.2957(7) 0.30152(10) 0.0459(12) Uani 1 1 d . . . . .
N2 N 0.02328(18) 0.3247(6) 0.11211(10) 0.0281(10) Uani 1 1 d . . . . .
C29 C -0.0639(2) 0.3741(8) 0.14842(13) 0.0312(12) Uani 1 1 d . . . . .
C30 C 0.1356(2) 0.1971(8) 0.25206(13) 0.0321(13) Uani 1 1 d . . . . .
Na1 Na 0.0000 0.2623(6) 0.2500 0.0529(11) Uani 1 2 d S T P . .
O4 O 0.0785(2) 0.5450(6) 0.17792(12) 0.0511(12) Uani 1 1 d . . . . .
O5 O 0.0351(3) 0.0128(12) 0.16458(18) 0.109(2) Uani 1 1 d . . . . .
C31 C 0.1060(5) 0.6483(13) 0.1561(4) 0.102(4) Uani 1 1 d . . . . .
H41 H 0.1385 0.5769 0.1539 0.153 Uiso 1 1 calc R U . . .
H42 H 0.1212 0.7635 0.1706 0.153 Uiso 1 1 calc R U . . .
H43 H 0.0775 0.6758 0.1288 0.153 Uiso 1 1 calc R U . . .
C32 C -0.0273 -0.0783 0.1393 0.094(5) Uani 0.7 1 d . . P A 1
H34 H -0.0215 -0.1917 0.1263 0.140 Uiso 0.7 1 calc R U P A 1
H35 H -0.0510 0.0080 0.1184 0.140 Uiso 0.7 1 calc R U P A 1
H36 H -0.0474 -0.1069 0.1577 0.140 Uiso 0.7 1 calc R U P A 1
O6 O 0.0000 -0.0792(14) 0.2500 0.193(8) Uani 1 2 d S T P . .
H40 H 0.0323 -0.1177 0.2666 0.290 Uiso 0.5 1 calc R U P . .
C34 C -0.0030 -0.1920 0.1735 0.038(4) Uani 0.3 1 d . . P A 2
H37 H -0.0375 -0.1530 0.1789 0.057 Uiso 0.3 1 calc R U P A 2
H38 H 0.0236 -0.2605 0.1970 0.057 Uiso 0.3 1 calc R U P A 2
H39 H -0.0154 -0.2710 0.1494 0.057 Uiso 0.3 1 calc R U P A 2
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'
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'
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
O1 Al1 O2 85.73(15) . .
O1 Al1 O4 99.4(2) . .
O2 Al1 O4 92.24(19) . .
O1 Al1 N1 159.7(2) . .
O2 Al1 N1 91.23(17) . .
O4 Al1 N1 100.7(2) . .
O1 Al1 N2 90.87(17) . .
O2 Al1 N2 175.7(2) . .
O4 Al1 N2 90.9(2) . .
N1 Al1 N2 91.07(17) . .
O1 Al1 O5 80.6(2) . .
O2 Al1 O5 86.8(2) . .
O4 Al1 O5 179.0(2) . .
N1 Al1 O5 79.2(2) . .
N2 Al1 O5 90.1(2) . .
O1 Al1 Na1 43.78(10) . .
O2 Al1 Na1 41.95(11) . .
O4 Al1 Na1 97.51(15) . .
N1 Al1 Na1 130.23(14) . .
N2 Al1 Na1 134.61(13) . .
O5 Al1 Na1 81.83(18) . .
C9 C1 N2 123.6(4) . .
C9 C1 C11 127.3(4) . .
N2 C1 C11 109.1(4) . .
C22 C2 C29 119.6(5) . .
C22 C2 C4 120.8(4) . .
C29 C2 C4 119.5(5) . .
C6 C3 C16 118.6(5) . .
C6 C3 C23 122.1(5) . .
C16 C3 C23 119.3(5) . .
N2 C4 C10 109.6(4) . .
N2 C4 C2 124.1(4) . .
C10 C4 C2 126.0(5) . .
C15 C5 C16 119.7(5) . .
C15 C5 C25 121.8(5) . .
C16 C5 C25 118.6(6) . .
C3 C6 C14 123.1(5) . .
C13 C7 C28 118.2(5) . .
N1 C8 C12 110.5(4) . .
N1 C8 C18 123.7(4) . .
C12 C8 C18 125.8(5) . .
C1 C9 C19 124.3(4) . .
C1 C9 C15 117.9(4) . .
C19 C9 C15 117.7(4) . .
C11 C10 C4 106.4(4) . .
C10 C11 C1 108.0(4) . .
C20 C12 C8 106.4(5) . .
C7 C13 O3 123.9(4) . .
C7 C13 C30 122.8(5) . .
O3 C13 C30 113.1(4) . .
C15 C14 C6 116.7(5) . .
C15 C14 C21 122.8(4) . .
C6 C14 C21 120.5(5) . .
C5 C15 C14 121.4(4) . .
C5 C15 C9 117.9(4) . .
C14 C15 C9 120.7(5) . .
C3 C16 C5 120.6(6) . .
C24 C17 O3 123.6(5) . 2
C24 C17 C29 121.6(5) . .
O3 C17 C29 114.5(5) 2 .
C26 C18 C30 119.6(5) . .
C26 C18 C8 119.9(5) . .
C30 C18 C8 120.5(5) . .
C20 C19 C9 126.5(4) . .
C20 C19 N1 109.1(4) . .
C9 C19 N1 124.4(5) . .
C12 C20 C19 108.2(4) . .
C2 C22 C27 121.8(5) . .
C17 C24 C27 120.1(5) . .
C28 C26 C18 120.2(6) . .
C24 C27 C22 118.6(6) . .
C26 C28 C7 121.2(6) . .
C29 O1 Al1 131.5(3) . .
C29 O1 Na1 118.6(3) . .
Al1 O1 Na1 107.72(15) . .
C30 O2 Al1 132.8(3) . .
C30 O2 Na1 116.5(3) . .
Al1 O2 Na1 109.53(16) . .
C8 N1 C19 105.7(4) . .
C8 N1 Al1 126.6(3) . .
C19 N1 Al1 127.2(3) . .
C13 O3 C17 120.0(4) . 2
C13 O3 Na1 117.2(3) . .
C17 O3 Na1 122.0(3) 2 .
C4 N2 C1 106.8(4) . .
C4 N2 Al1 123.9(3) . .
C1 N2 Al1 127.9(3) . .
O1 C29 C17 118.1(4) . .
O1 C29 C2 124.3(4) . .
C17 C29 C2 117.6(5) . .
O2 C30 C18 124.0(4) . .
O2 C30 C13 118.2(4) . .
C18 C30 C13 117.6(5) . .
O3 Na1 O3 168.8(3) 2 .
O3 Na1 O6 95.61(15) 2 .
O3 Na1 O6 95.61(15) . .
O3 Na1 O2 118.36(10) 2 .
O3 Na1 O2 61.88(10) . .
O6 Na1 O2 88.89(13) . .
O3 Na1 O2 61.88(10) 2 2
O3 Na1 O2 118.37(10) . 2
O6 Na1 O2 88.89(13) . 2
O2 Na1 O2 177.8(3) . 2
O3 Na1 O1 61.44(11) 2 .
O3 Na1 O1 116.96(12) . .
O6 Na1 O1 97.27(13) . .
O2 Na1 O1 57.02(10) . .
O2 Na1 O1 123.31(10) 2 .
O3 Na1 O1 116.96(12) 2 2
O3 Na1 O1 61.44(11) . 2
O6 Na1 O1 97.27(13) . 2
O2 Na1 O1 123.31(10) . 2
O2 Na1 O1 57.03(10) 2 2
O1 Na1 O1 165.5(3) . 2
O3 Na1 Al1 89.90(8) 2 .
O3 Na1 Al1 89.37(8) . .
O6 Na1 Al1 93.71(8) . .
O2 Na1 Al1 28.52(8) . .
O2 Na1 Al1 151.78(8) 2 .
O1 Na1 Al1 28.51(8) . .
O1 Na1 Al1 149.59(10) 2 .
O3 Na1 Al1 89.37(8) 2 2
O3 Na1 Al1 89.91(8) . 2
O6 Na1 Al1 93.71(8) . 2
O2 Na1 Al1 151.78(8) . 2
O2 Na1 Al1 28.52(8) 2 2
O1 Na1 Al1 149.59(10) . 2
O1 Na1 Al1 28.50(8) 2 2
Al1 Na1 Al1 172.59(15) . 2
C31 O4 Al1 127.2(5) . .
C32 O5 Al1 128.3(4) . .
C34 O5 Al1 153.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.797(4) .
Al1 O2 1.817(3) .
Al1 O4 1.885(5) .
Al1 N1 1.944(4) .
Al1 N2 1.953(4) .
Al1 O5 2.111(9) .
Al1 Na1 3.5870(15) .
C1 C9 1.390(7) .
C1 N2 1.392(6) .
C1 C11 1.409(7) .
C2 C22 1.382(8) .
C2 C29 1.412(6) .
C2 C4 1.451(6) .
C3 C6 1.358(8) .
C3 C16 1.397(8) .
C3 C23 1.507(7) .
C4 N2 1.356(6) .
C4 C10 1.438(6) .
C5 C15 1.376(8) .
C5 C16 1.405(7) .
C5 C25 1.526(8) .
C6 C14 1.420(6) .
C7 C13 1.357(8) .
C7 C28 1.388(9) .
C8 N1 1.364(6) .
C8 C12 1.420(7) .
C8 C18 1.458(6) .
C9 C19 1.397(7) .
C9 C15 1.504(6) .
C10 C11 1.365(7) .
C12 C20 1.372(7) .
C13 O3 1.386(6) .
C13 C30 1.412(6) .
C14 C15 1.405(7) .
C14 C21 1.486(8) .
C17 C24 1.380(8) .
C17 O3 1.391(6) 2
C17 C29 1.398(7) .
C18 C26 1.386(8) .
C18 C30 1.404(7) .
C19 C20 1.396(7) .
C19 N1 1.410(6) .
C22 C27 1.393(8) .
C24 C27 1.389(8) .
C26 C28 1.383(7) .
O1 C29 1.327(6) .
O1 Na1 2.605(3) .
O2 C30 1.316(6) .
O2 Na1 2.544(3) .
O3 C17 1.391(6) 2
O3 Na1 2.480(4) .
Na1 O3 2.480(4) 2
Na1 O6 2.483(11) .
Na1 O2 2.544(3) 2
Na1 O1 2.605(3) 2
Na1 Al1 3.5871(15) 2
O4 C31 1.419(9) .
O5 C32 1.603(7) .
O5 C34 1.850(8) .
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
C22 C2 C4 N2 -177.7(6) . .
C29 C2 C4 N2 -1.5(9) . .
C22 C2 C4 C10 -3.8(10) . .
C29 C2 C4 C10 172.4(6) . .
C16 C3 C6 C14 -1.1(8) . .
C23 C3 C6 C14 -179.5(6) . .
N2 C1 C9 C19 -8.1(9) . .
C11 C1 C9 C19 173.6(6) . .
N2 C1 C9 C15 167.8(5) . .
C11 C1 C9 C15 -10.5(9) . .
N2 C4 C10 C11 2.4(7) . .
C2 C4 C10 C11 -172.2(6) . .
C4 C10 C11 C1 -1.6(7) . .
C9 C1 C11 C10 178.8(6) . .
N2 C1 C11 C10 0.3(7) . .
N1 C8 C12 C20 -0.1(8) . .
C18 C8 C12 C20 -179.0(6) . .
C28 C7 C13 O3 178.1(7) . .
C28 C7 C13 C30 3.4(11) . .
C3 C6 C14 C15 1.6(8) . .
C3 C6 C14 C21 -179.1(5) . .
C16 C5 C15 C14 0.8(8) . .
C25 C5 C15 C14 -179.2(6) . .
C16 C5 C15 C9 -178.8(5) . .
C25 C5 C15 C9 1.1(8) . .
C6 C14 C15 C5 -1.4(8) . .
C21 C14 C15 C5 179.3(5) . .
C6 C14 C15 C9 178.3(5) . .
C21 C14 C15 C9 -1.0(8) . .
C1 C9 C15 C5 -84.2(7) . .
C19 C9 C15 C5 92.0(6) . .
C1 C9 C15 C14 96.1(6) . .
C19 C9 C15 C14 -87.7(7) . .
C6 C3 C16 C5 0.5(8) . .
C23 C3 C16 C5 178.9(6) . .
C15 C5 C16 C3 -0.4(9) . .
C25 C5 C16 C3 179.7(6) . .
N1 C8 C18 C26 -178.4(7) . .
C12 C8 C18 C26 0.3(11) . .
N1 C8 C18 C30 2.0(10) . .
C12 C8 C18 C30 -179.3(6) . .
C1 C9 C19 C20 177.5(6) . .
C15 C9 C19 C20 1.5(9) . .
C1 C9 C19 N1 -3.7(10) . .
C15 C9 C19 N1 -179.6(5) . .
C8 C12 C20 C19 -0.4(8) . .
C9 C19 C20 C12 179.8(6) . .
N1 C19 C20 C12 0.8(7) . .
C29 C2 C22 C27 -1.5(12) . .
C4 C2 C22 C27 174.7(7) . .
O3 C17 C24 C27 -179.5(8) 2 .
C29 C17 C24 C27 7.0(12) . .
C30 C18 C26 C28 0.7(12) . .
C8 C18 C26 C28 -178.8(7) . .
C17 C24 C27 C22 -0.5(14) . .
C2 C22 C27 C24 -2.2(14) . .
C18 C26 C28 C7 -3.9(14) . .
C13 C7 C28 C26 1.9(13) . .
O2 Al1 O1 C29 163.1(5) . .
O4 Al1 O1 C29 71.6(5) . .
N1 Al1 O1 C29 -114.9(6) . .
N2 Al1 O1 C29 -19.5(5) . .
O5 Al1 O1 C29 -109.4(5) . .
Na1 Al1 O1 C29 162.6(6) . .
O2 Al1 O1 Na1 0.5(2) . .
O4 Al1 O1 Na1 -91.0(2) . .
N1 Al1 O1 Na1 82.5(5) . .
N2 Al1 O1 Na1 177.9(2) . .
O5 Al1 O1 Na1 88.0(2) . .
O1 Al1 O2 C30 166.4(5) . .
O4 Al1 O2 C30 -94.3(5) . .
N1 Al1 O2 C30 6.5(5) . .
O5 Al1 O2 C30 85.6(5) . .
Na1 Al1 O2 C30 166.9(6) . .
O1 Al1 O2 Na1 -0.5(2) . .
O4 Al1 O2 Na1 98.8(2) . .
N1 Al1 O2 Na1 -160.5(2) . .
O5 Al1 O2 Na1 -81.3(3) . .
C12 C8 N1 C19 0.6(7) . .
C18 C8 N1 C19 179.5(6) . .
C12 C8 N1 Al1 173.1(4) . .
C18 C8 N1 Al1 -8.0(9) . .
C20 C19 N1 C8 -0.9(7) . .
C9 C19 N1 C8 -179.9(6) . .
C20 C19 N1 Al1 -173.4(5) . .
C9 C19 N1 Al1 7.6(9) . .
C7 C13 O3 C17 28.1(9) . 2
C30 C13 O3 C17 -156.7(5) . 2
C7 C13 O3 Na1 -142.3(5) . .
C30 C13 O3 Na1 32.8(6) . .
C10 C4 N2 C1 -2.2(6) . .
C2 C4 N2 C1 172.6(5) . .
C10 C4 N2 Al1 165.6(4) . .
C2 C4 N2 Al1 -19.7(8) . .
C9 C1 N2 C4 -177.4(5) . .
C11 C1 N2 C4 1.2(6) . .
C9 C1 N2 Al1 15.5(8) . .
C11 C1 N2 Al1 -165.9(4) . .
Al1 O1 C29 C17 -176.0(4) . .
Na1 O1 C29 C17 -14.9(7) . .
Al1 O1 C29 C2 5.4(9) . .
Na1 O1 C29 C2 166.4(5) . .
C24 C17 C29 O1 170.7(7) . .
O3 C17 C29 O1 -3.3(8) 2 .
C24 C17 C29 C2 -10.5(10) . .
O3 C17 C29 C2 175.5(5) 2 .
C22 C2 C29 O1 -173.7(6) . .
C4 C2 C29 O1 10.1(9) . .
C22 C2 C29 C17 7.7(9) . .
C4 C2 C29 C17 -168.5(6) . .
Al1 O2 C30 C18 -13.3(9) . .
Na1 O2 C30 C18 152.9(5) . .
Al1 O2 C30 C13 171.4(4) . .
Na1 O2 C30 C13 -22.4(7) . .
C26 C18 C30 O2 -171.1(6) . .
C8 C18 C30 O2 8.4(10) . .
C26 C18 C30 C13 4.2(10) . .
C8 C18 C30 C13 -176.2(5) . .
C7 C13 C30 O2 169.2(6) . .
O3 C13 C30 O2 -6.0(8) . .
C7 C13 C30 C18 -6.4(9) . .
O3 C13 C30 C18 178.3(5) . .
O1 Al1 O4 C31 -137.5(7) . .
O2 Al1 O4 C31 136.4(7) . .
N1 Al1 O4 C31 44.7(8) . .
N2 Al1 O4 C31 -46.5(7) . .
Na1 Al1 O4 C31 178.2(7) . .
