#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/40/4074026.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_4074026
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            'C77 H136 Al2 N12 Na2'
_chemical_formula_weight         618.49
_chemical_name_common            'Compound 4'
_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                95.412(2)
_cell_angle_beta                 99.459(2)
_cell_angle_gamma                110.421(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8013(13)
_cell_length_b                   10.5746(14)
_cell_length_c                   21.951(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2074.6(5)
_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 0.998
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          6.884
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0746P)²+0.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                6563
_reflns_number_total             7299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700828b-file004.cif
_cod_data_source_block           sara8m
_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_original_formula_sum        'C77 H136 N12 Na2 Al2'
_cod_database_code               4074026
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.90079(5) 1.24832(5) 0.29280(2) 0.02301(14) Uani 1 1 d . . .
Na1 Na 0.57226(8) 1.02965(7) 0.22155(3) 0.03233(19) Uani 1 1 d . . .
N1 N 0.70600(18) 0.80614(17) 0.20424(8) 0.0369(4) Uani 1 1 d . . .
N2 N 0.58479(18) 0.82546(16) 0.17284(7) 0.0370(4) Uani 1 1 d . . .
N3 N 0.72872(14) 1.29726(13) 0.29628(6) 0.0217(3) Uani 1 1 d . . .
N4 N 0.63836(15) 1.26783(14) 0.23681(6) 0.0236(3) Uani 1 1 d . . .
N5 N 0.85993(14) 1.08582(13) 0.33214(6) 0.0225(3) Uani 1 1 d . . .
N6 N 0.70576(14) 1.01659(13) 0.31952(6) 0.0234(3) Uani 1 1 d . . .
C1 C 0.54374(19) 0.74002(17) 0.11891(8) 0.0275(4) Uani 1 1 d . A .
C2 C 0.63956(19) 0.66800(18) 0.11659(8) 0.0288(4) Uani 1 1 d . . .
H2 H 0.6337 0.6012 0.0831 0.035 Uiso 1 1 calc R . .
C3 C 0.74318(19) 0.71263(16) 0.17194(8) 0.0268(4) Uani 1 1 d . . .
C4 C 0.4102(2) 0.7316(2) 0.07057(8) 0.0343(4) Uani 1 1 d . . .
C5 C 0.4498(4) 0.8614(3) 0.04174(16) 0.0499(10) Uani 0.690(5) 1 d P A 2
H5A H 0.3650 0.8556 0.0094 0.116(12) Uiso 1 1 calc R A 2
H5B H 0.5363 0.8720 0.0229 0.074(9) Uiso 1 1 calc R A 2
H5C H 0.4735 0.9404 0.0743 0.084(9) Uiso 1 1 calc R A 2
C6 C 0.2788(3) 0.7134(4) 0.10121(15) 0.0477(10) Uani 0.690(5) 1 d P A 2
H6A H 0.1925 0.7079 0.0698 0.111(12) Uiso 1 1 calc R A 2
H6B H 0.3036 0.7915 0.1344 0.076(8) Uiso 1 1 calc R A 2
H6C H 0.2552 0.6290 0.1193 0.093(11) Uiso 1 1 calc R A 2
C7 C 0.3718(4) 0.6089(3) 0.01900(14) 0.0450(9) Uani 0.690(5) 1 d P A 2
H7A H 0.2844 0.6019 -0.0121 0.106(11) Uiso 1 1 calc R A 2
H7B H 0.3501 0.5250 0.0374 0.074(9) Uiso 1 1 calc R A 2
H7C H 0.4565 0.6214 -0.0013 0.072(8) Uiso 1 1 calc R A 2
C5A C 0.3533(10) 0.8511(10) 0.0880(4) 0.066(3) Uani 0.310(5) 1 d P A 1
H5AA H 0.3273 0.8463 0.1292 2.0(8) Uiso 1 1 calc R A 1
H5BB H 0.2653 0.8411 0.0565 1.8(7) Uiso 1 1 calc R A 1
H5CC H 0.4322 0.9397 0.0891 2.0(10) Uiso 1 1 calc R A 1
C7A C 0.4478(11) 0.7430(11) 0.0070(4) 0.071(3) Uani 0.310(5) 1 d P A 1
H7AA H 0.3597 0.7372 -0.0234 2.0(8) Uiso 1 1 calc R A 1
H7BB H 0.4796 0.6683 -0.0059 2.0(8) Uiso 1 1 calc R A 1
H7CC H 0.5285 0.8309 0.0089 0.72(15) Uiso 1 1 calc R A 1
C6A C 0.2777(10) 0.5938(11) 0.0685(5) 0.079(3) Uani 0.310(5) 1 d P A 1
H6AA H 0.2550 0.5884 0.1103 2.0(7) Uiso 1 1 calc R A 1
H6BB H 0.3056 0.5167 0.0554 0.9(2) Uiso 1 1 calc R A 1
H6CC H 0.1898 0.5902 0.0387 0.35(5) Uiso 1 1 calc R A 1
C8 C 0.87865(19) 0.68195(18) 0.19713(8) 0.0299(4) Uani 1 1 d . . .
C9 C 0.8765(2) 0.5532(2) 0.15863(10) 0.0390(5) Uani 1 1 d . . .
H9A H 0.7900 0.4746 0.1624 0.058 Uiso 1 1 calc R . .
H9B H 0.9679 0.5376 0.1742 0.058 Uiso 1 1 calc R . .
H9C H 0.8701 0.5647 0.1146 0.058 Uiso 1 1 calc R . .
C10 C 1.0171(2) 0.8038(2) 0.19241(9) 0.0376(4) Uani 1 1 d . . .
H10A H 1.0164 0.8124 0.1483 0.056 Uiso 1 1 calc R . .
H10B H 1.1071 0.7889 0.2110 0.056 Uiso 1 1 calc R . .
H10C H 1.0160 0.8879 0.2149 0.056 Uiso 1 1 calc R . .
C11 C 0.8834(2) 0.6611(2) 0.26553(9) 0.0386(4) Uani 1 1 d . . .
H11A H 0.8831 0.7429 0.2904 0.058 Uiso 1 1 calc R . .
H11B H 0.9742 0.6452 0.2820 0.058 Uiso 1 1 calc R . .
H11C H 0.7960 0.5819 0.2679 0.058 Uiso 1 1 calc R . .
C12 C 0.52042(17) 1.29957(16) 0.24271(8) 0.0229(3) Uani 1 1 d . . .
C13 C 0.53034(18) 1.34819(16) 0.30516(8) 0.0242(3) Uani 1 1 d . . .
H13 H 0.4608 1.3775 0.3218 0.029 Uiso 1 1 calc R . .
C14 C 0.66193(17) 1.34514(15) 0.33791(7) 0.0218(3) Uani 1 1 d . . .
C15 C 0.39513(18) 1.27325(17) 0.18627(8) 0.0269(4) Uani 1 1 d . . .
C16 C 0.2762(2) 1.1310(2) 0.18233(9) 0.0391(5) Uani 1 1 d . . .
H16A H 0.3184 1.0612 0.1742 0.059 Uiso 1 1 calc R . .
H16B H 0.1914 1.1168 0.1483 0.059 Uiso 1 1 calc R . .
H16C H 0.2427 1.1241 0.2220 0.059 Uiso 1 1 calc R . .
C17 C 0.4528(2) 1.2797(2) 0.12585(8) 0.0370(4) Uani 1 1 d . . .
H17A H 0.5239 1.3723 0.1268 0.055 Uiso 1 1 calc R . .
H17B H 0.3692 1.2568 0.0901 0.055 Uiso 1 1 calc R . .
H17C H 0.5024 1.2143 0.1218 0.055 Uiso 1 1 calc R . .
C18 C 0.3246(2) 1.3810(2) 0.19347(10) 0.0453(5) Uani 1 1 d . . .
H18A H 0.4003 1.4723 0.1963 0.068 Uiso 1 1 calc R . .
H18B H 0.2844 1.3758 0.2316 0.068 Uiso 1 1 calc R . .
H18C H 0.2439 1.3638 0.1571 0.068 Uiso 1 1 calc R . .
C19 C 0.72768(18) 1.39127(16) 0.40762(8) 0.0252(4) Uani 1 1 d . . .
C20 C 0.6038(2) 1.3912(2) 0.44234(8) 0.0356(4) Uani 1 1 d . . .
H20A H 0.5573 1.4531 0.4263 0.053 Uiso 1 1 calc R . .
H20B H 0.6464 1.4220 0.4872 0.053 Uiso 1 1 calc R . .
H20C H 0.5286 1.2984 0.4357 0.053 Uiso 1 1 calc R . .
C21 C 0.8439(2) 1.53807(17) 0.41872(8) 0.0314(4) Uani 1 1 d . . .
H21A H 0.9238 1.5400 0.3968 0.047 Uiso 1 1 calc R . .
H21B H 0.8857 1.5684 0.4637 0.047 Uiso 1 1 calc R . .
H21C H 0.7961 1.5992 0.4027 0.047 Uiso 1 1 calc R . .
C22 C 0.8010(2) 1.29698(18) 0.43550(8) 0.0311(4) Uani 1 1 d . . .
H22A H 0.7272 1.2034 0.4284 0.047 Uiso 1 1 calc R . .
H22B H 0.8392 1.3290 0.4806 0.047 Uiso 1 1 calc R . .
H22C H 0.8834 1.2983 0.4153 0.047 Uiso 1 1 calc R . .
C23 C 0.67790(17) 0.91854(16) 0.35472(7) 0.0229(3) Uani 1 1 d . . .
C24 C 0.81154(18) 0.91893(16) 0.38931(8) 0.0241(3) Uani 1 1 d . . .
H24 H 0.8227 0.8586 0.4175 0.029 Uiso 1 1 calc R . .
C25 C 0.92350(17) 1.02471(16) 0.37415(7) 0.0214(3) Uani 1 1 d . . .
C26 C 1.09089(17) 1.06985(16) 0.39804(7) 0.0231(3) Uani 1 1 d . . .
C27 C 1.12477(19) 0.95984(18) 0.43178(8) 0.0291(4) Uani 1 1 d . . .
H27A H 1.0811 0.9517 0.4690 0.044 Uiso 1 1 calc R . .
H27B H 1.2329 0.9858 0.4444 0.044 Uiso 1 1 calc R . .
H27C H 1.0820 0.8719 0.4035 0.044 Uiso 1 1 calc R . .
C28 C 1.17152(18) 1.08902(18) 0.34350(8) 0.0286(4) Uani 1 1 d . . .
H28A H 1.1402 1.0011 0.3158 0.043 Uiso 1 1 calc R . .
H28B H 1.2793 1.1231 0.3598 0.043 Uiso 1 1 calc R . .
H28C H 1.1466 1.1551 0.3200 0.043 Uiso 1 1 calc R . .
C29 C 1.14952(18) 1.20456(17) 0.44458(8) 0.0259(4) Uani 1 1 d . . .
H29A H 1.1376 1.2778 0.4226 0.039 Uiso 1 1 calc R . .
H29B H 1.2552 1.2280 0.4628 0.039 Uiso 1 1 calc R . .
H29C H 1.0932 1.1938 0.4780 0.039 Uiso 1 1 calc R . .
C30 C 0.52002(18) 0.82783(17) 0.35688(9) 0.0297(4) Uani 1 1 d . . .
C31 C 0.4916(2) 0.8654(3) 0.42160(10) 0.0494(6) Uani 1 1 d . . .
H31A H 0.5008 0.9613 0.4278 0.074 Uiso 1 1 calc R . .
H31B H 0.5647 0.8524 0.4541 0.074 Uiso 1 1 calc R . .
H31C H 0.3910 0.8066 0.4243 0.074 Uiso 1 1 calc R . .
C32 C 0.5050(2) 0.6785(2) 0.34681(16) 0.0687(8) Uani 1 1 d . . .
H32A H 0.5209 0.6544 0.3051 0.103 Uiso 1 1 calc R . .
H32B H 0.4050 0.6200 0.3503 0.103 Uiso 1 1 calc R . .
H32C H 0.5794 0.6653 0.3786 0.103 Uiso 1 1 calc R . .
C33 C 0.4045(2) 0.8491(2) 0.30778(10) 0.0400(5) Uani 1 1 d . . .
C34 C 1.08611(19) 1.40659(18) 0.32983(9) 0.0314(4) Uani 1 1 d . . .
H34A H 1.1718 1.3789 0.3304 0.047 Uiso 1 1 calc R . .
H34B H 1.0837 1.4396 0.3727 0.047 Uiso 1 1 calc R . .
H34C H 1.0949 1.4799 0.3048 0.047 Uiso 1 1 calc R . .
C35 C 0.8933(2) 1.1843(2) 0.20447(9) 0.0327(4) Uani 1 1 d . . .
H1 H 0.754(3) 0.852(2) 0.2423(11) 0.052(7) Uiso 1 1 d . . .
H33A H 0.414(2) 0.948(2) 0.3150(10) 0.045(6) Uiso 1 1 d . . .
H33B H 0.419(3) 0.824(2) 0.2675(11) 0.048(6) Uiso 1 1 d . . .
H33C H 0.306(3) 0.797(2) 0.3148(10) 0.051(6) Uiso 1 1 d . . .
H35A H 0.890(3) 1.253(3) 0.1787(13) 0.072(8) Uiso 1 1 d . . .
H35B H 0.817(3) 1.101(3) 0.1839(11) 0.055(7) Uiso 1 1 d . . .
H35C H 0.981(3) 1.169(2) 0.2003(11) 0.059(7) Uiso 1 1 d . . .
C36 C 1.026(2) 0.2560(18) 0.0296(9) 0.250(15) Uani 0.440(18) 1 d PU B 2
H36A H 1.0549 0.2881 0.0749 0.375 Uiso 1 1 calc R B 2
H36B H 0.9350 0.2709 0.0126 0.375 Uiso 1 1 calc R B 2
H36C H 1.1063 0.3069 0.0097 0.375 Uiso 1 1 calc R B 2
C37 C 1.006(3) 0.146(4) 0.0202(12) 0.119(8) Uani 0.440(18) 1 d PU . 2
C38 C 0.9186(18) 0.019(4) 0.0379(7) 0.085(6) Uani 0.440(18) 1 d PU B 2
H38A H 0.8637 0.0327 0.0681 0.26(4) Uiso 1 1 calc R B 2
C39 C 0.8958(19) -0.118(4) 0.0217(9) 0.095(6) Uani 0.440(18) 1 d PU . 2
H39A H 0.8237 -0.1887 0.0357 0.32(4) Uiso 1 1 calc R . 2
C40 C 1.048(3) 0.130(2) -0.0018(13) 0.121(9) Uani 0.560(18) 1 d PU . 1
H40A H 1.0843 0.2246 -0.0048 0.15(3) Uiso 1 1 calc R . 1
C41 C 1.0930(18) 0.043(3) -0.0364(8) 0.102(5) Uani 0.560(18) 1 d PU B 1
H41A H 1.1621 0.0783 -0.0620 0.23(4) Uiso 1 1 calc R B 1
C42 C 1.042(3) -0.087(3) -0.0344(10) 0.112(7) Uani 0.560(18) 1 d PU . 1
H42A H 1.0705 -0.1489 -0.0590 0.33(6) Uiso 1 1 calc R . 1
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'
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 N5 103.39(6) . .
N3 Al1 C35 108.21(7) . .
N5 Al1 C35 105.07(8) . .
N3 Al1 C34 110.29(7) . .
N5 Al1 C34 117.79(7) . .
C35 Al1 C34 111.44(9) . .
N4 Na1 N6 97.29(5) . .
N4 Na1 N2 151.97(6) . .
N6 Na1 N2 92.43(5) . .
N4 Na1 N3 28.56(4) . .
N6 Na1 N3 68.74(4) . .
N2 Na1 N3 147.85(5) . .
N4 Na1 C33 122.40(6) . .
N6 Na1 C33 60.72(5) . .
N2 Na1 C33 85.22(7) . .
N3 Na1 C33 105.84(6) . .
N4 Na1 C12 23.98(4) . .
N6 Na1 C12 104.96(5) . .
N2 Na1 C12 162.33(6) . .
N3 Na1 C12 43.00(4) . .
C33 Na1 C12 105.84(6) . .
N4 Na1 C35 67.37(5) . .
N6 Na1 C35 81.22(5) . .
N2 Na1 C35 88.40(6) . .
N3 Na1 C35 63.81(5) . .
C33 Na1 C35 140.99(6) . .
C12 Na1 C35 91.14(5) . .
N4 Na1 H33B 138.1(5) . .
N6 Na1 H33B 69.0(5) . .
N2 Na1 H33B 69.9(5) . .
N3 Na1 H33B 122.1(5) . .
C33 Na1 H33B 16.5(5) . .
C12 Na1 H33B 119.0(5) . .
C35 Na1 H33B 141.6(5) . .
N4 Na1 H35B 80.2(6) . .
N6 Na1 H35B 88.1(5) . .
N2 Na1 H35B 73.9(6) . .
N3 Na1 H35B 79.4(6) . .
C33 Na1 H35B 141.8(5) . .
C12 Na1 H35B 103.0(6) . .
C35 Na1 H35B 15.7(6) . .
H33B Na1 H35B 135.7(8) . .
C3 N1 N2 113.42(15) . .
C3 N1 H1 124.9(15) . .
N2 N1 H1 121.7(15) . .
C1 N2 N1 104.42(14) . .
C1 N2 Na1 143.24(13) . .
N1 N2 Na1 109.34(11) . .
C14 N3 N4 108.54(12) . .
C14 N3 Al1 141.31(11) . .
N4 N3 Al1 110.05(9) . .
C14 N3 Na1 119.33(10) . .
N4 N3 Na1 53.72(7) . .
Al1 N3 Na1 82.54(5) . .
C12 N4 N3 107.07(13) . .
C12 N4 Na1 110.36(10) . .
N3 N4 Na1 97.72(9) . .
C25 N5 N6 108.41(13) . .
C25 N5 Al1 142.96(11) . .
N6 N5 Al1 107.75(9) . .
C23 N6 N5 107.14(12) . .
C23 N6 Na1 130.78(11) . .
N5 N6 Na1 116.43(10) . .
N2 C1 C2 110.37(15) . .
N2 C1 C4 120.23(15) . .
C2 C1 C4 129.40(15) . .
C3 C2 C1 106.84(15) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
N1 C3 C2 104.96(15) . .
N1 C3 C8 121.59(15) . .
C2 C3 C8 133.37(16) . .
C7A C4 C6 139.3(4) . .
C7A C4 C1 111.1(4) . .
C6 C4 C1 109.59(17) . .
C7A C4 C5 55.0(4) . .
C6 C4 C5 111.0(2) . .
C1 C4 C5 108.88(18) . .
C7A C4 C7 56.0(4) . .
C6 C4 C7 109.5(2) . .
C1 C4 C7 109.05(17) . .
C5 C4 C7 108.9(2) . .
C7A C4 C6A 110.7(6) . .
C6 C4 C6A 53.6(5) . .
C1 C4 C6A 109.4(4) . .
C5 C4 C6A 141.7(4) . .
C7 C4 C6A 58.8(5) . .
C7A C4 C5A 107.4(5) . .
C6 C4 C5A 56.3(4) . .
C1 C4 C5A 111.6(3) . .
C5 C4 C5A 57.0(4) . .
C7 C4 C5A 139.3(3) . .
C6A C4 C5A 106.5(6) . .
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 . .
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 . .
C4 C5A H5AA 109.5 . .
C4 C5A H5BB 109.5 . .
H5AA C5A H5BB 109.5 . .
C4 C5A H5CC 109.5 . .
H5AA C5A H5CC 109.5 . .
H5BB C5A H5CC 109.5 . .
C4 C7A H7AA 109.5 . .
C4 C7A H7BB 109.5 . .
H7AA C7A H7BB 109.5 . .
C4 C7A H7CC 109.5 . .
H7AA C7A H7CC 109.5 . .
H7BB C7A H7CC 109.5 . .
C4 C6A H6AA 109.5 . .
C4 C6A H6BB 109.5 . .
H6AA C6A H6BB 109.5 . .
C4 C6A H6CC 109.5 . .
H6AA C6A H6CC 109.5 . .
H6BB C6A H6CC 109.5 . .
C3 C8 C9 110.55(15) . .
C3 C8 C11 110.18(14) . .
C9 C8 C11 109.03(15) . .
C3 C8 C10 107.89(15) . .
C9 C8 C10 109.04(15) . .
C11 C8 C10 110.14(15) . .
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 . .
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 . .
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 . .
N4 C12 C13 110.23(14) . .
N4 C12 C15 120.52(14) . .
C13 C12 C15 129.14(15) . .
N4 C12 Na1 45.66(8) . .
C13 C12 Na1 114.32(10) . .
C15 C12 Na1 99.38(10) . .
C14 C13 C12 106.01(14) . .
C14 C13 H13 127.0 . .
C12 C13 H13 127.0 . .
N3 C14 C13 108.14(14) . .
N3 C14 C19 124.48(14) . .
C13 C14 C19 127.34(14) . .
C12 C15 C17 111.10(14) . .
C12 C15 C16 109.20(14) . .
C17 C15 C16 108.91(15) . .
C12 C15 C18 109.66(14) . .
C17 C15 C18 108.83(15) . .
C16 C15 C18 109.10(16) . .
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 . .
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 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 . .
C14 C19 C22 112.30(13) . .
C14 C19 C20 109.51(13) . .
C22 C19 C20 107.88(14) . .
C14 C19 C21 109.31(13) . .
C22 C19 C21 109.36(14) . .
C20 C19 C21 108.40(14) . .
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 . .
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 . .
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 . .
N6 C23 C24 110.12(14) . .
N6 C23 C30 122.12(14) . .
C24 C23 C30 127.69(15) . .
C25 C24 C23 105.97(14) . .
C25 C24 H24 127.0 . .
C23 C24 H24 127.0 . .
N5 C25 C24 108.34(14) . .
N5 C25 C26 123.68(14) . .
C24 C25 C26 127.98(14) . .
C25 C26 C28 110.50(13) . .
C25 C26 C27 109.58(13) . .
C28 C26 C27 108.31(13) . .
C25 C26 C29 110.14(13) . .
C28 C26 C29 109.65(14) . .
C27 C26 C29 108.62(13) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C23 C30 C33 111.91(15) . .
C23 C30 C32 109.20(14) . .
C33 C30 C32 109.76(18) . .
C23 C30 C31 108.20(14) . .
C33 C30 C31 108.01(16) . .
C32 C30 C31 109.73(19) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
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 . .
C30 C33 Na1 107.50(12) . .
C30 C33 H33A 109.5(12) . .
Na1 C33 H33A 64.6(12) . .
C30 C33 H33B 109.0(14) . .
Na1 C33 H33B 50.6(14) . .
H33A C33 H33B 111.4(18) . .
C30 C33 H33C 108.1(13) . .
Na1 C33 H33C 144.3(13) . .
H33A C33 H33C 104.9(18) . .
H33B C33 H33C 113.8(19) . .
Al1 C34 H34A 109.5 . .
Al1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Al1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Al1 C35 Na1 76.33(6) . .
Al1 C35 H35A 111.4(16) . .
Na1 C35 H35A 107.6(16) . .
Al1 C35 H35B 118.7(15) . .
Na1 C35 H35B 47.0(15) . .
H35A C35 H35B 107(2) . .
Al1 C35 H35C 110.7(15) . .
Na1 C35 H35C 140.5(15) . .
H35A C35 H35C 105(2) . .
H35B C35 H35C 103(2) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C36 C37 C38 139(3) . .
C36 C37 C39 111(3) . 2_755
C38 C37 C39 109(3) . 2_755
C39 C38 C37 135.5(19) . .
C39 C38 H38A 112.2 . .
C37 C38 H38A 112.2 . .
C38 C39 C37 115(2) . 2_755
C38 C39 H39A 122.4 . .
C37 C39 H39A 122.4 2_755 .
C42 C40 C41 122(2) 2_755 .
C42 C40 H40A 119.1 2_755 .
C41 C40 H40A 119.1 . .
C42 C41 C40 120.4(18) . .
C42 C41 H41A 119.8 . .
C40 C41 H41A 119.8 . .
C40 C42 C41 117.8(19) 2_755 .
C40 C42 H42A 121.1 2_755 .
C41 C42 H42A 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N3 1.9395(14) .
Al1 N5 1.9422(14) .
Al1 C35 1.9734(19) .
Al1 C34 1.9743(18) .
Na1 N4 2.3466(15) .
Na1 N6 2.3693(15) .
Na1 N2 2.3692(16) .
Na1 N3 2.8844(15) .
Na1 C33 3.074(2) .
Na1 C12 3.0758(17) .
Na1 C35 3.103(2) .
Na1 H33B 2.58(2) .
Na1 H35B 2.55(2) .
N1 C3 1.348(2) .
N1 N2 1.362(2) .
N1 H1 0.89(2) .
N2 C1 1.330(2) .
N3 C14 1.364(2) .
N3 N4 1.3914(18) .
N4 C12 1.333(2) .
N5 C25 1.364(2) .
N5 N6 1.3958(18) .
N6 C23 1.330(2) .
C1 C2 1.404(2) .
C1 C4 1.514(2) .
C2 C3 1.372(2) .
C2 H2 0.9500 .
C3 C8 1.506(2) .
C4 C7A 1.506(9) .
C4 C6 1.511(3) .
C4 C5 1.520(4) .
C4 C7 1.532(3) .
C4 C6A 1.569(10) .
C4 C5A 1.590(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C5A H5AA 0.9800 .
C5A H5BB 0.9800 .
C5A H5CC 0.9800 .
C7A H7AA 0.9800 .
C7A H7BB 0.9800 .
C7A H7CC 0.9800 .
C6A H6AA 0.9800 .
C6A H6BB 0.9800 .
C6A H6CC 0.9800 .
C8 C9 1.525(2) .
C8 C11 1.534(3) .
C8 C10 1.538(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.393(2) .
C12 C15 1.522(2) .
C13 C14 1.382(2) .
C13 H13 0.9500 .
C14 C19 1.520(2) .
C15 C17 1.523(2) .
C15 C16 1.532(2) .
C15 C18 1.534(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C22 1.535(2) .
C19 C20 1.536(2) .
C19 C21 1.540(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.400(2) .
C23 C30 1.521(2) .
C24 C25 1.378(2) .
C24 H24 0.9500 .
C25 C26 1.523(2) .
C26 C28 1.531(2) .
C26 C27 1.537(2) .
C26 C29 1.538(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C33 1.522(3) .
C30 C32 1.524(3) .
C30 C31 1.535(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 1.01(2) .
C33 H33B 0.95(2) .
C33 H33C 0.97(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.97(3) .
C35 H35B 0.95(3) .
C35 H35C 0.94(3) .
C36 C37 1.10(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.45(4) .
C37 C39 1.52(4) 2_755
C38 C39 1.38(3) .
C38 H38A 0.9500 .
C39 C37 1.52(4) 2_755
C39 H39A 0.9500 .
C40 C42 1.27(3) 2_755
C40 C41 1.37(2) .
C40 H40A 0.9500 .
C41 C42 1.301(18) .
C41 H41A 0.9500 .
C42 C40 1.27(3) 2_755
C42 H42A 0.9500 .
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
C3 N1 N2 C1 0.4(2) . .
C3 N1 N2 Na1 -164.79(13) . .
N4 Na1 N2 C1 -70.7(3) . .
N6 Na1 N2 C1 178.8(2) . .
N3 Na1 N2 C1 -129.1(2) . .
C33 Na1 N2 C1 118.4(2) . .
C12 Na1 N2 C1 -11.3(4) . .
C35 Na1 N2 C1 -100.1(2) . .
N4 Na1 N2 N1 84.88(17) . .
N6 Na1 N2 N1 -25.61(13) . .
N3 Na1 N2 N1 26.47(19) . .
C33 Na1 N2 N1 -85.95(13) . .
C12 Na1 N2 N1 144.28(17) . .
C35 Na1 N2 N1 55.53(13) . .
N5 Al1 N3 C14 68.20(18) . .
C35 Al1 N3 C14 179.28(17) . .
C34 Al1 N3 C14 -58.60(19) . .
N5 Al1 N3 N4 -107.53(10) . .
C35 Al1 N3 N4 3.55(12) . .
C34 Al1 N3 N4 125.68(11) . .
N5 Al1 N3 Na1 -60.61(5) . .
C35 Al1 N3 Na1 50.47(8) . .
C34 Al1 N3 Na1 172.59(6) . .
N4 Na1 N3 C14 92.29(14) . .
N6 Na1 N3 C14 -86.81(11) . .
N2 Na1 N3 C14 -144.56(13) . .
C33 Na1 N3 C14 -37.80(12) . .
C12 Na1 N3 C14 58.62(11) . .
C35 Na1 N3 C14 -177.32(12) . .
N6 Na1 N3 N4 -179.10(10) . .
N2 Na1 N3 N4 123.14(13) . .
C33 Na1 N3 N4 -130.09(9) . .
C12 Na1 N3 N4 -33.68(9) . .
C35 Na1 N3 N4 90.39(10) . .
N4 Na1 N3 Al1 -121.67(10) . .
N6 Na1 N3 Al1 59.23(5) . .
N2 Na1 N3 Al1 1.47(12) . .
C33 Na1 N3 Al1 108.24(6) . .
C12 Na1 N3 Al1 -155.35(8) . .
C35 Na1 N3 Al1 -31.28(5) . .
C14 N3 N4 C12 0.89(16) . .
Al1 N3 N4 C12 178.07(10) . .
Na1 N3 N4 C12 114.14(13) . .
C14 N3 N4 Na1 -113.25(11) . .
Al1 N3 N4 Na1 63.94(9) . .
N6 Na1 N4 C12 -110.64(11) . .
N2 Na1 N4 C12 140.00(13) . .
N3 Na1 N4 C12 -111.49(15) . .
C33 Na1 N4 C12 -50.83(13) . .
C35 Na1 N4 C12 172.07(12) . .
N6 Na1 N4 N3 0.84(9) . .
N2 Na1 N4 N3 -108.51(13) . .
C33 Na1 N4 N3 60.66(10) . .
C12 Na1 N4 N3 111.49(15) . .
C35 Na1 N4 N3 -76.45(9) . .
N3 Al1 N5 C25 -135.79(17) . .
C35 Al1 N5 C25 110.84(18) . .
C34 Al1 N5 C25 -13.9(2) . .
N3 Al1 N5 N6 31.32(10) . .
C35 Al1 N5 N6 -82.05(11) . .
C34 Al1 N5 N6 153.21(10) . .
C25 N5 N6 C23 1.69(16) . .
Al1 N5 N6 C23 -170.17(10) . .
C25 N5 N6 Na1 -154.72(10) . .
Al1 N5 N6 Na1 33.42(11) . .
N4 Na1 N6 C23 149.22(14) . .
N2 Na1 N6 C23 -57.12(14) . .
N3 Na1 N6 C23 149.65(14) . .
C33 Na1 N6 C23 26.02(13) . .
C12 Na1 N6 C23 126.04(13) . .
C35 Na1 N6 C23 -145.13(14) . .
N4 Na1 N6 N5 -61.11(10) . .
N2 Na1 N6 N5 92.55(11) . .
N3 Na1 N6 N5 -60.67(10) . .
C33 Na1 N6 N5 175.69(12) . .
C12 Na1 N6 N5 -84.29(10) . .
C35 Na1 N6 N5 4.55(10) . .
N1 N2 C1 C2 -0.2(2) . .
Na1 N2 C1 C2 156.04(17) . .
N1 N2 C1 C4 179.87(16) . .
Na1 N2 C1 C4 -23.8(3) . .
N2 C1 C2 C3 0.0(2) . .
C4 C1 C2 C3 179.87(17) . .
N2 N1 C3 C2 -0.4(2) . .
N2 N1 C3 C8 176.76(16) . .
C1 C2 C3 N1 0.26(19) . .
C1 C2 C3 C8 -176.46(17) . .
N2 C1 C4 C7A 130.1(5) . .
C2 C1 C4 C7A -49.8(5) . .
N2 C1 C4 C6 -50.2(3) . .
C2 C1 C4 C6 129.9(2) . .
N2 C1 C4 C5 71.3(2) . .
C2 C1 C4 C5 -108.5(2) . .
N2 C1 C4 C7 -170.0(2) . .
C2 C1 C4 C7 10.1(3) . .
N2 C1 C4 C6A -107.3(5) . .
C2 C1 C4 C6A 72.8(5) . .
N2 C1 C4 C5A 10.3(5) . .
C2 C1 C4 C5A -169.6(4) . .
N1 C3 C8 C9 167.99(17) . .
C2 C3 C8 C9 -15.7(3) . .
N1 C3 C8 C11 47.4(2) . .
C2 C3 C8 C11 -136.3(2) . .
N1 C3 C8 C10 -72.9(2) . .
C2 C3 C8 C10 103.4(2) . .
N3 N4 C12 C13 -0.62(17) . .
Na1 N4 C12 C13 104.68(13) . .
N3 N4 C12 C15 -177.16(13) . .
Na1 N4 C12 C15 -71.86(16) . .
N3 N4 C12 Na1 -105.30(12) . .
N6 Na1 C12 N4 73.90(11) . .
N2 Na1 C12 N4 -95.6(2) . .
N3 Na1 C12 N4 40.71(10) . .
C33 Na1 C12 N4 137.13(11) . .
C35 Na1 C12 N4 -7.32(11) . .
N4 Na1 C12 C13 -95.11(16) . .
N6 Na1 C12 C13 -21.21(12) . .
N2 Na1 C12 C13 169.25(18) . .
N3 Na1 C12 C13 -54.39(11) . .
C33 Na1 C12 C13 42.02(12) . .
C35 Na1 C12 C13 -102.43(12) . .
N4 Na1 C12 C15 123.93(16) . .
N6 Na1 C12 C15 -162.17(9) . .
N2 Na1 C12 C15 28.3(2) . .
N3 Na1 C12 C15 164.64(12) . .
C33 Na1 C12 C15 -98.95(10) . .
C35 Na1 C12 C15 116.61(10) . .
N4 C12 C13 C14 0.12(18) . .
C15 C12 C13 C14 176.28(15) . .
Na1 C12 C13 C14 49.52(15) . .
N4 N3 C14 C13 -0.82(17) . .
Al1 N3 C14 C13 -176.58(13) . .
Na1 N3 C14 C13 -58.99(15) . .
N4 N3 C14 C19 -178.70(13) . .
Al1 N3 C14 C19 5.5(3) . .
Na1 N3 C14 C19 123.13(13) . .
C12 C13 C14 N3 0.44(17) . .
C12 C13 C14 C19 178.24(15) . .
N4 C12 C15 C17 -28.4(2) . .
C13 C12 C15 C17 155.74(17) . .
Na1 C12 C15 C17 -71.99(14) . .
N4 C12 C15 C16 91.71(18) . .
C13 C12 C15 C16 -84.1(2) . .
Na1 C12 C15 C16 48.16(14) . .
N4 C12 C15 C18 -148.80(16) . .
C13 C12 C15 C18 35.4(2) . .
Na1 C12 C15 C18 167.66(13) . .
N3 C14 C19 C22 -41.0(2) . .
C13 C14 C19 C22 141.57(16) . .
N3 C14 C19 C20 -160.79(15) . .
C13 C14 C19 C20 21.7(2) . .
N3 C14 C19 C21 80.60(18) . .
C13 C14 C19 C21 -96.87(19) . .
N5 N6 C23 C24 -1.66(17) . .
Na1 N6 C23 C24 150.10(11) . .
N5 N6 C23 C30 175.60(14) . .
Na1 N6 C23 C30 -32.6(2) . .
N6 C23 C24 C25 1.01(18) . .
C30 C23 C24 C25 -176.06(15) . .
N6 N5 C25 C24 -1.07(17) . .
Al1 N5 C25 C24 165.99(14) . .
N6 N5 C25 C26 178.46(13) . .
Al1 N5 C25 C26 -14.5(3) . .
C23 C24 C25 N5 0.07(17) . .
C23 C24 C25 C26 -179.44(15) . .
N5 C25 C26 C28 -47.4(2) . .
C24 C25 C26 C28 132.05(17) . .
N5 C25 C26 C27 -166.66(14) . .
C24 C25 C26 C27 12.8(2) . .
N5 C25 C26 C29 73.91(19) . .
C24 C25 C26 C29 -106.65(18) . .
N6 C23 C30 C33 8.6(2) . .
C24 C23 C30 C33 -174.62(17) . .
N6 C23 C30 C32 130.4(2) . .
C24 C23 C30 C32 -52.9(3) . .
N6 C23 C30 C31 -110.25(18) . .
C24 C23 C30 C31 66.5(2) . .
C23 C30 C33 Na1 9.23(18) . .
C32 C30 C33 Na1 -112.17(16) . .
C31 C30 C33 Na1 128.23(13) . .
N4 Na1 C33 C30 -95.30(14) . .
N6 Na1 C33 C30 -15.87(12) . .
N2 Na1 C33 C30 79.62(14) . .
N3 Na1 C33 C30 -69.63(14) . .
C12 Na1 C33 C30 -114.41(13) . .
C35 Na1 C33 C30 -1.88(19) . .
N3 Al1 C35 Na1 -47.02(6) . .
N5 Al1 C35 Na1 62.92(6) . .
C34 Al1 C35 Na1 -168.44(6) . .
N4 Na1 C35 Al1 62.57(6) . .
N6 Na1 C35 Al1 -39.17(6) . .
N2 Na1 C35 Al1 -131.87(7) . .
N3 Na1 C35 Al1 31.39(5) . .
C33 Na1 C35 Al1 -51.49(12) . .
C12 Na1 C35 Al1 65.79(6) . .
C36 C37 C38 C39 177(2) . .
C39 C37 C38 C39 -7(4) 2_755 .
C37 C38 C39 C37 7(4) . 2_755
C42 C40 C41 C42 2(3) 2_755 .
C40 C41 C42 C40 -2(3) . 2_755
