#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:20:53 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133690.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_4133690
loop_
_publ_author_name
'Arnold, Amela'
'Sherbow, Tobias J.'
'Sayler, Richard I.'
'Britt, R. David'
'Thompson, Emily J.'
'Muñoz, M Teresa'
'Fettinger, James C.'
'Berben, Louise A.'
_publ_section_title
;
 Organic Electron Delocalization Modulated by Ligand Charge States in
 [L₂M]<sup> n- </sup> Complexes of Group 13 Ions.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15792
_journal_page_last               15803
_journal_paper_doi               10.1021/jacs.9b05602
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C78 H78 Al N6 Na3 O7, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H94 Al N6 Na3 O9'
_chemical_formula_weight         1451.62
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.1947(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9379(6)
_cell_length_b                   22.5375(7)
_cell_length_c                   15.8419(5)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      3.81
_cell_volume                     7379.5(4)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex3 (2017.3) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.402
_diffrn_reflns_theta_min         2.901
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0852
_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)+(0.1494P)²+14.8545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5097
_reflns_number_total             6779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05602_si_001.cif
_cod_data_source_block           TJS67FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133690
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.898
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 0.500000 0.74762(6) 0.750000 0.0411(3) Uani 1 2 d S T P A .
Na1 Na 0.48671(19) 0.60415(11) 0.7454(6) 0.0487(13) Uani 0.5 1 d . . P A .
Na2 Na 0.39407(9) 0.88067(8) 0.72167(11) 0.0707(5) Uani 1 1 d D . . . .
N1 N 0.47431(14) 0.68551(12) 0.83639(17) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.40723(14) 0.74817(12) 0.71866(17) 0.0424(6) Uani 1 1 d . . . . .
N3 N 0.48508(13) 0.81243(12) 0.65363(17) 0.0420(6) Uani 1 1 d . . . . .
C1 C 0.6358(4) 0.5791(4) 0.8545(6) 0.072(2) Uani 0.65 1 d D U P A 2
H1A H 0.676575 0.599880 0.874020 0.108 Uiso 0.65 1 calc R U P A 2
H1B H 0.634826 0.565696 0.795398 0.108 Uiso 0.65 1 calc R U P A 2
H1C H 0.632347 0.544686 0.891316 0.108 Uiso 0.65 1 calc R U P A 2
C1B C 0.6508(5) 0.5983(6) 0.8801(9) 0.054(3) Uani 0.35 1 d D U P A 1
H1D H 0.679065 0.632836 0.893557 0.081 Uiso 0.35 1 calc R U P A 1
H1E H 0.663251 0.576999 0.831320 0.081 Uiso 0.35 1 calc R U P A 1
H1F H 0.655030 0.571894 0.929769 0.081 Uiso 0.35 1 calc R U P A 1
O1 O 0.58273(16) 0.61842(14) 0.8583(2) 0.0722(9) Uani 1 1 d D . . . .
C2 C 0.57008(19) 0.64895(18) 0.9299(2) 0.0554(9) Uani 1 1 d . . . . .
C3 C 0.6096(2) 0.6470(2) 1.0087(3) 0.0737(13) Uani 1 1 d . . . . .
H3 H 0.650226 0.627261 1.014726 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5899(3) 0.6738(2) 1.0789(3) 0.0763(13) Uani 1 1 d . . . . .
H4 H 0.617087 0.673129 1.132987 0.092 Uiso 1 1 calc R U . . .
C5 C 0.5311(3) 0.7013(2) 1.0700(3) 0.0696(12) Uani 1 1 d . . . . .
H5 H 0.516825 0.718580 1.118379 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4923(2) 0.70406(17) 0.9913(2) 0.0552(9) Uani 1 1 d . . . . .
H6 H 0.451268 0.722933 0.986433 0.066 Uiso 1 1 calc R U . . .
C7 C 0.51167(18) 0.67989(15) 0.9187(2) 0.0456(8) Uani 1 1 d . . . . .
C8 C 0.40668(18) 0.68008(15) 0.8305(2) 0.0469(8) Uani 1 1 d . . . . .
C9 C 0.3777(2) 0.63780(18) 0.8840(2) 0.0560(9) Uani 1 1 d . . . . .
C10 C 0.4099(2) 0.58479(19) 0.9126(3) 0.0618(10) Uani 1 1 d . . . . .
H10 H 0.451412 0.576896 0.898058 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3823(3) 0.5439(2) 0.9616(3) 0.0835(15) Uani 1 1 d . . . . .
H11 H 0.404369 0.507930 0.978273 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3232(3) 0.5550(3) 0.9862(4) 0.0936(18) Uani 1 1 d . . . . .
H12 H 0.304846 0.526999 1.020206 0.112 Uiso 1 1 calc R U . . .
C13 C 0.2909(3) 0.6071(3) 0.9609(3) 0.0859(15) Uani 1 1 d . . . . .
H13 H 0.249906 0.614887 0.976925 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3187(2) 0.6483(2) 0.9117(3) 0.0681(11) Uani 1 1 d . . . . .
H14 H 0.296683 0.684602 0.896682 0.082 Uiso 1 1 calc R U . . .
C15 C 0.37060(17) 0.71040(15) 0.7614(2) 0.0458(8) Uani 1 1 d . . . . .
C16 C 0.30389(19) 0.70273(17) 0.7289(2) 0.0547(9) Uani 1 1 d . . . . .
H16 H 0.277654 0.679295 0.759607 0.066 Uiso 1 1 calc R U . . .
C17 C 0.27715(19) 0.72903(18) 0.6534(3) 0.0583(10) Uani 1 1 d . . . . .
H17 H 0.232914 0.722168 0.630985 0.070 Uiso 1 1 calc R U . . .
C18 C 0.31405(18) 0.76578(16) 0.6089(2) 0.0534(9) Uani 1 1 d . . . . .
H18 H 0.295383 0.783359 0.556164 0.064 Uiso 1 1 calc R U . . .
C19 C 0.37923(16) 0.77634(14) 0.6433(2) 0.0440(7) Uani 1 1 d . . . . .
C20 C 0.42305(17) 0.81317(14) 0.6078(2) 0.0444(8) Uani 1 1 d . . . . .
C21 C 0.4093(4) 0.8450(4) 0.5198(4) 0.042(2) Uani 0.65 1 d G U P B 1
C22 C 0.3498(3) 0.8728(3) 0.4968(3) 0.0454(15) Uani 0.65 1 d G U P B 1
H22 H 0.319678 0.873761 0.535751 0.054 Uiso 0.65 1 calc R U P B 1
C23 C 0.3343(3) 0.8991(4) 0.4168(4) 0.054(2) Uani 0.65 1 d G . P B 1
H23 H 0.293574 0.918078 0.401075 0.065 Uiso 0.65 1 calc R U P B 1
C24 C 0.3783(4) 0.8977(4) 0.3598(4) 0.061(3) Uani 0.65 1 d G . P B 1
H24 H 0.367681 0.915687 0.305111 0.074 Uiso 0.65 1 calc R U P B 1
C25 C 0.4378(3) 0.8699(4) 0.3828(5) 0.0536(19) Uani 0.65 1 d G . P B 1
H25 H 0.467892 0.868978 0.343821 0.064 Uiso 0.65 1 calc R U P B 1
C26 C 0.4533(3) 0.8436(4) 0.4628(5) 0.0421(18) Uani 0.65 1 d G . P B 1
H26 H 0.493998 0.824661 0.478497 0.051 Uiso 0.65 1 calc R U P B 1
C21B C 0.3970(8) 0.8465(8) 0.5343(8) 0.040(2) Uani 0.35 1 d G U P B 2
C22B C 0.3418(8) 0.8817(7) 0.5245(7) 0.049(2) Uani 0.35 1 d G U P B 2
H22B H 0.317494 0.885240 0.570082 0.059 Uiso 0.35 1 calc R U P B 2
C23B C 0.3221(8) 0.9116(8) 0.4481(9) 0.094(8) Uani 0.35 1 d G . P B 2
H23B H 0.284324 0.935669 0.441430 0.112 Uiso 0.35 1 calc R U P B 2
C24B C 0.3575(10) 0.9064(9) 0.3815(8) 0.098(10) Uani 0.35 1 d G . P B 2
H24B H 0.344081 0.926835 0.329224 0.118 Uiso 0.35 1 calc R U P B 2
C25B C 0.4127(9) 0.8712(9) 0.3912(11) 0.087(7) Uani 0.35 1 d G . P B 2
H25B H 0.437009 0.867574 0.345671 0.104 Uiso 0.35 1 calc R U P B 2
C26B C 0.4325(7) 0.8412(9) 0.4676(12) 0.062(5) Uani 0.35 1 d G . P B 2
H26B H 0.470181 0.817145 0.474324 0.075 Uiso 0.35 1 calc R U P B 2
C27 C 0.53067(17) 0.85289(15) 0.6333(2) 0.0461(8) Uani 1 1 d . . . . .
C28 C 0.59181(19) 0.83255(18) 0.6205(2) 0.0544(9) Uani 1 1 d . . . . .
H28 H 0.600906 0.791278 0.625063 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6396(2) 0.8711(2) 0.6011(3) 0.0667(11) Uani 1 1 d . . . . .
H29 H 0.680595 0.856068 0.593180 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6271(2) 0.9310(2) 0.5936(3) 0.0707(12) Uani 1 1 d . . . . .
H30 H 0.659051 0.957138 0.578660 0.085 Uiso 1 1 calc R U . . .
C31 C 0.5684(2) 0.95302(18) 0.6076(3) 0.0639(11) Uani 1 1 d . . . . .
H31 H 0.560403 0.994480 0.603045 0.077 Uiso 1 1 calc R U . . .
C32 C 0.52024(18) 0.91498(16) 0.6286(2) 0.0489(8) Uani 1 1 d . . . . .
O32 O 0.46250(13) 0.93519(10) 0.64844(16) 0.0525(6) Uani 1 1 d . . . . .
C33 C 0.4448(4) 0.9946(2) 0.6266(6) 0.117(3) Uani 1 1 d . . . . .
H33A H 0.473972 1.021790 0.662472 0.176 Uiso 1 1 calc R U . . .
H33B H 0.400215 1.001625 0.635870 0.176 Uiso 1 1 calc R U . . .
H33C H 0.447859 1.001590 0.566302 0.176 Uiso 1 1 calc R U . . .
O34 O 0.2986(3) 0.9270(3) 0.6885(4) 0.0836(19) Uani 0.65 1 d D U P B 1
C34 C 0.2386(4) 0.8979(4) 0.6946(9) 0.119(4) Uani 0.65 1 d D U P B 1
H34A H 0.245473 0.867569 0.740318 0.143 Uiso 0.65 1 calc R U P B 1
H34B H 0.222107 0.877770 0.639952 0.143 Uiso 0.65 1 calc R U P B 1
C35 C 0.1911(4) 0.9414(4) 0.7138(7) 0.100(3) Uani 0.65 1 d D . P B 1
H35A H 0.172818 0.929268 0.765029 0.120 Uiso 0.65 1 calc R U P B 1
H35B H 0.155333 0.945160 0.665017 0.120 Uiso 0.65 1 calc R U P B 1
C36 C 0.2266(3) 0.9990(4) 0.7296(6) 0.096(3) Uani 0.65 1 d D . P B 1
H36A H 0.237769 1.007234 0.791551 0.115 Uiso 0.65 1 calc R U P B 1
H36B H 0.200468 1.032362 0.701725 0.115 Uiso 0.65 1 calc R U P B 1
C37 C 0.2870(4) 0.9894(3) 0.6895(9) 0.110(4) Uani 0.65 1 d D . P B 1
H37A H 0.280568 1.005309 0.630515 0.133 Uiso 0.65 1 calc R U P B 1
H37B H 0.324357 1.009928 0.723317 0.133 Uiso 0.65 1 calc R U P B 1
O34B O 0.2954(7) 0.9267(9) 0.7116(13) 0.111(4) Uiso 0.35 1 d D U P B 2
C34B C 0.2448(12) 0.8848(7) 0.7259(18) 0.125(6) Uiso 0.35 1 d D U P B 2
H34C H 0.263833 0.852124 0.763416 0.150 Uiso 0.35 1 calc R U P B 2
H34D H 0.224128 0.867611 0.670745 0.150 Uiso 0.35 1 calc R U P B 2
C35B C 0.1964(10) 0.9170(8) 0.7664(17) 0.130(8) Uiso 0.35 1 d D . P B 2
H35C H 0.190551 0.897272 0.820525 0.156 Uiso 0.35 1 calc R U P B 2
H35D H 0.154215 0.917537 0.727920 0.156 Uiso 0.35 1 calc R U P B 2
C36B C 0.2208(9) 0.9786(7) 0.7836(14) 0.112(6) Uiso 0.35 1 d D . P B 2
H36C H 0.244780 0.982667 0.842439 0.134 Uiso 0.35 1 calc R U P B 2
H36D H 0.185074 1.007848 0.774736 0.134 Uiso 0.35 1 calc R U P B 2
C37B C 0.2654(12) 0.9859(7) 0.7175(17) 0.135(10) Uiso 0.35 1 d D . P B 2
H37C H 0.240551 0.997802 0.661596 0.162 Uiso 0.35 1 calc R U P B 2
H37D H 0.298806 1.016289 0.736043 0.162 Uiso 0.35 1 calc R U P B 2
O38 O 0.4824(4) 0.5024(2) 0.7626(4) 0.073(2) Uani 0.5 1 d D . P A -1
C38 C 0.4906(6) 0.4567(4) 0.7008(5) 0.092(4) Uani 0.5 1 d D . P A -1
H38A H 0.523441 0.469239 0.665992 0.110 Uiso 0.5 1 calc R U P A -1
H38B H 0.449195 0.450114 0.662022 0.110 Uiso 0.5 1 calc R U P A -1
C39 C 0.5114(8) 0.4011(3) 0.7467(8) 0.072(5) Uani 0.5 1 d D . P A -1
H39A H 0.542066 0.378847 0.717150 0.086 Uiso 0.5 1 calc R U P A -1
H39B H 0.473871 0.375475 0.751933 0.086 Uiso 0.5 1 calc R U P A -1
C40 C 0.5436(5) 0.4222(4) 0.8324(6) 0.086(3) Uani 0.5 1 d D . P A -1
H40A H 0.542739 0.391407 0.876777 0.103 Uiso 0.5 1 calc R U P A -1
H40B H 0.588972 0.434153 0.831311 0.103 Uiso 0.5 1 calc R U P A -1
C41 C 0.5027(5) 0.4743(4) 0.8472(5) 0.080(3) Uani 0.5 1 d D . P A -1
H41A H 0.464425 0.461318 0.871726 0.096 Uiso 0.5 1 calc R U P A -1
H41B H 0.527799 0.502694 0.887171 0.096 Uiso 0.5 1 calc R U P A -1
O51 O 0.6606(4) 0.7749(4) 0.4241(4) 0.124(3) Uani 0.65 1 d D . P C 1
C51 C 0.6293(5) 0.8320(4) 0.3785(6) 0.111(3) Uani 0.65 1 d D . P C 1
H51A H 0.616151 0.860247 0.420420 0.133 Uiso 0.65 1 calc R U P C 1
H51B H 0.659657 0.852084 0.345937 0.133 Uiso 0.65 1 calc R U P C 1
C52 C 0.5741(4) 0.8097(4) 0.3224(4) 0.082(2) Uani 0.65 1 d D . P C 1
H52A H 0.558240 0.838561 0.276807 0.098 Uiso 0.65 1 calc R U P C 1
H52B H 0.538528 0.799451 0.354104 0.098 Uiso 0.65 1 calc R U P C 1
C53 C 0.6016(10) 0.7555(6) 0.2869(9) 0.145(5) Uani 0.65 1 d D U P C 1
H53A H 0.567067 0.726052 0.268785 0.174 Uiso 0.65 1 calc R U P C 1
H53B H 0.622213 0.765999 0.236857 0.174 Uiso 0.65 1 calc R U P C 1
C54 C 0.6493(8) 0.7314(5) 0.3551(9) 0.159(5) Uani 0.65 1 d D U P C 1
H54A H 0.690191 0.723112 0.333369 0.191 Uiso 0.65 1 calc R U P C 1
H54B H 0.633277 0.693850 0.376354 0.191 Uiso 0.65 1 calc R U P C 1
O51B O 0.6045(8) 0.7039(8) 0.2956(11) 0.144(5) Uiso 0.35 1 d D . P D 2
C51B C 0.6451(14) 0.6930(9) 0.3759(17) 0.167(8) Uiso 0.35 1 d D U P D 2
H51C H 0.668028 0.654571 0.375462 0.200 Uiso 0.35 1 calc R U P D 2
H51D H 0.619840 0.693173 0.423652 0.200 Uiso 0.35 1 calc R U P D 2
C52B C 0.6923(11) 0.7449(11) 0.383(2) 0.184(9) Uiso 0.35 1 d D U P D 2
H52C H 0.723376 0.741489 0.341931 0.221 Uiso 0.35 1 calc R U P D 2
H52D H 0.716070 0.750126 0.441521 0.221 Uiso 0.35 1 calc R U P D 2
C53B C 0.6404(10) 0.7956(7) 0.3566(14) 0.106(6) Uiso 0.35 1 d D . P D 2
H53C H 0.614931 0.803804 0.402825 0.127 Uiso 0.35 1 calc R U P D 2
H53D H 0.660779 0.832721 0.340762 0.127 Uiso 0.35 1 calc R U P D 2
C54B C 0.6008(15) 0.7676(10) 0.2824(18) 0.126(7) Uiso 0.35 1 d D U P D 2
H54C H 0.555418 0.781139 0.277118 0.151 Uiso 0.35 1 calc R U P D 2
H54D H 0.617482 0.778235 0.229269 0.151 Uiso 0.35 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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
N2 Al1 N2 179.26(18) 2_656 .
N2 Al1 N1 79.54(11) 2_656 2_656
N2 Al1 N1 100.96(12) . 2_656
N2 Al1 N1 100.96(12) 2_656 .
N2 Al1 N1 79.54(11) . .
N1 Al1 N1 95.77(16) 2_656 .
N2 Al1 N3 77.37(11) 2_656 2_656
N2 Al1 N3 102.10(12) . 2_656
N1 Al1 N3 156.80(11) 2_656 2_656
N1 Al1 N3 90.79(11) . 2_656
N2 Al1 N3 102.10(12) 2_656 .
N2 Al1 N3 77.37(11) . .
N1 Al1 N3 90.79(11) 2_656 .
N1 Al1 N3 156.80(11) . .
N3 Al1 N3 91.85(16) 2_656 .
N2 Al1 Na1 85.49(11) 2_656 2_656
N2 Al1 Na1 95.25(11) . 2_656
N1 Al1 Na1 46.87(18) 2_656 2_656
N1 Al1 Na1 49.25(18) . 2_656
N3 Al1 Na1 132.41(17) 2_656 2_656
N3 Al1 Na1 135.37(18) . 2_656
N2 Al1 Na1 95.25(11) 2_656 .
N2 Al1 Na1 85.49(11) . .
N1 Al1 Na1 49.25(18) 2_656 .
N1 Al1 Na1 46.87(18) . .
N3 Al1 Na1 135.37(18) 2_656 .
N3 Al1 Na1 132.41(17) . .
Na1 Al1 Na1 9.76(13) 2_656 .
Na1 Na1 O1 141(2) 2_656 2_656
Na1 Na1 O38 91.5(3) 2_656 .
O1 Na1 O38 102.4(3) 2_656 .
Na1 Na1 N1 92.5(12) 2_656 .
O1 Na1 N1 103.56(17) 2_656 .
O38 Na1 N1 133.2(4) . .
Na1 Na1 N1 74.6(12) 2_656 2_656
O1 Na1 N1 73.2(2) 2_656 2_656
O38 Na1 N1 145.5(4) . 2_656
N1 Na1 N1 79.72(15) . 2_656
Na1 Na1 O1 31.4(17) 2_656 .
O1 Na1 O1 161.7(2) 2_656 .
O38 Na1 O1 94.9(3) . .
N1 Na1 O1 67.5(2) . .
N1 Na1 O1 89.10(15) 2_656 .
Na1 Na1 C1 158.0(18) 2_656 2_656
O1 Na1 C1 28.3(2) 2_656 2_656
O38 Na1 C1 79.6(3) . 2_656
N1 Na1 C1 108.3(3) . 2_656
N1 Na1 C1 101.6(3) 2_656 2_656
O1 Na1 C1 167.8(4) . 2_656
Na1 Na1 C8 120.9(14) 2_656 .
O1 Na1 C8 83.66(17) 2_656 .
O38 Na1 C8 119.9(3) . .
N1 Na1 C8 29.18(13) . .
N1 Na1 C8 94.05(13) 2_656 .
O1 Na1 C8 92.9(3) . .
C1 Na1 C8 80.7(2) 2_656 .
Na1 Na1 C2 118.4(18) 2_656 2_656
O1 Na1 C2 22.94(15) 2_656 2_656
O38 Na1 C2 115.1(3) . 2_656
N1 Na1 C2 103.62(14) . 2_656
N1 Na1 C2 51.69(17) 2_656 2_656
O1 Na1 C2 140.6(2) . 2_656
C8 Na1 C2 93.37(14) . 2_656
Na1 Na1 C7 94.3(16) 2_656 2_656
O1 Na1 C7 48.88(19) 2_656 2_656
O38 Na1 C7 130.4(4) . 2_656
N1 Na1 C7 95.76(13) . 2_656
N1 Na1 C7 26.18(12) 2_656 2_656
O1 Na1 C7 114.43(18) . 2_656
C8 Na1 C7 98.62(13) . 2_656
C2 Na1 C7 26.23(12) 2_656 2_656
Na1 Na1 Al1 85.11(7) 2_656 .
O1 Na1 Al1 84.75(13) 2_656 .
O38 Na1 Al1 171.9(4) . .
N1 Na1 Al1 39.96(7) . .
N1 Na1 Al1 40.03(7) 2_656 .
O1 Na1 Al1 78.38(12) . .
C1 Na1 Al1 106.1(2) 2_656 .
C8 Na1 Al1 56.70(10) . .
C2 Na1 Al1 72.95(12) 2_656 .
C7 Na1 Al1 57.34(9) 2_656 .
O34 Na2 O32 103.5(2) . .
O34B Na2 O32 110.2(5) . .
O34 Na2 C20 115.04(18) . .
O34B Na2 C20 122.9(5) . .
O32 Na2 C20 73.93(11) . .
O34 Na2 C27 134.3(2) . 2_656
O32 Na2 C27 103.21(12) . 2_656
C20 Na2 C27 107.58(12) . 2_656
O34 Na2 C19 105.64(19) . .
O34B Na2 C19 109.4(5) . .
O32 Na2 C19 105.61(12) . .
C20 Na2 C19 31.73(11) . .
C27 Na2 C19 101.87(12) 2_656 .
O34 Na2 C28 111.4(2) . 2_656
O32 Na2 C28 133.44(13) . 2_656
C20 Na2 C28 114.82(13) . 2_656
C27 Na2 C28 30.47(12) 2_656 2_656
C19 Na2 C28 93.73(12) . 2_656
O34 Na2 N3 143.43(18) . .
O34B Na2 N3 152.1(5) . .
O32 Na2 N3 65.62(10) . .
C20 Na2 N3 29.60(10) . .
C27 Na2 N3 81.74(10) 2_656 .
C19 Na2 N3 50.82(10) . .
C28 Na2 N3 98.96(11) 2_656 .
O34 Na2 C32 119.27(18) . 2_656
O34B Na2 C32 112.1(5) . 2_656
O32 Na2 C32 85.16(11) . 2_656
C20 Na2 C32 124.91(13) . 2_656
C27 Na2 C32 29.64(11) 2_656 2_656
C19 Na2 C32 129.98(12) . 2_656
C28 Na2 C32 51.32(12) 2_656 2_656
N3 Na2 C32 95.34(10) . 2_656
O34 Na2 N2 122.7(2) . .
O34B Na2 N2 122.2(5) . .
O32 Na2 N2 116.82(11) . .
C20 Na2 N2 49.55(9) . .
C27 Na2 N2 74.61(10) 2_656 .
C19 Na2 N2 27.74(9) . .
C28 Na2 N2 67.54(10) 2_656 .
N3 Na2 N2 51.41(8) . .
C32 Na2 N2 103.69(10) 2_656 .
O34 Na2 C29 85.3(2) . 2_656
O32 Na2 C29 139.09(13) . 2_656
C20 Na2 C29 138.37(13) . 2_656
C27 Na2 C29 50.86(12) 2_656 2_656
C19 Na2 C29 110.23(13) . 2_656
C28 Na2 C29 27.62(11) 2_656 2_656
N3 Na2 C29 126.58(12) . 2_656
C32 Na2 C29 56.76(12) 2_656 2_656
N2 Na2 C29 88.81(11) . 2_656
O34B Na2 C21B 101.7(6) . .
O32 Na2 C21B 62.9(4) . .
C20 Na2 C21B 27.1(3) . .
C27 Na2 C21B 132.7(3) 2_656 .
C19 Na2 C21B 49.1(3) . .
C28 Na2 C21B 141.0(3) 2_656 .
N3 Na2 C21B 51.0(3) . .
C32 Na2 C21B 140.0(3) 2_656 .
N2 Na2 C21B 73.7(3) . .
C29 Na2 C21B 157.8(4) 2_656 .
C8 N1 C7 117.1(3) . .
C8 N1 Al1 112.1(2) . .
C7 N1 Al1 120.1(2) . .
C8 N1 Na1 95.7(2) . .
C7 N1 Na1 113.1(2) . .
Al1 N1 Na1 93.2(2) . .
C8 N1 Na1 108.4(2) . 2_656
C7 N1 Na1 103.7(3) . 2_656
Al1 N1 Na1 90.7(2) . 2_656
C15 N2 C19 120.4(3) . .
C15 N2 Al1 118.8(2) . .
C19 N2 Al1 119.4(2) . .
C15 N2 Na2 122.8(2) . .
C19 N2 Na2 62.23(17) . .
Al1 N2 Na2 95.38(11) . .
C20 N3 C27 119.4(3) . .
C20 N3 Al1 114.1(2) . .
C27 N3 Al1 126.5(2) . .
C20 N3 Na2 63.58(18) . .
C27 N3 Na2 105.3(2) . .
Al1 N3 Na2 97.69(11) . .
O1 C1 H1A 109.5 . .
Na1 C1 H1A 138.0 2_656 .
O1 C1 H1B 109.5 . .
Na1 C1 H1B 69.6 2_656 .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
Na1 C1 H1C 110.0 2_656 .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C1B H1D 109.5 . .
O1 C1B H1E 109.5 . .
H1D C1B H1E 109.5 . .
O1 C1B H1F 109.5 . .
H1D C1B H1F 109.5 . .
H1E C1B H1F 109.5 . .
C2 O1 C1 126.4(5) . .
C2 O1 C1B 105.2(6) . .
C2 O1 Na1 122.1(3) . 2_656
C1B O1 Na1 132.5(6) . 2_656
C2 O1 Na1 114.4(3) . .
C1 O1 Na1 115.7(5) . .
C1B O1 Na1 139.8(6) . .
C3 C2 O1 123.8(4) . .
C3 C2 C7 121.1(4) . .
O1 C2 C7 115.0(3) . .
C3 C2 Na1 155.7(3) . 2_656
C7 C2 Na1 80.9(2) . 2_656
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.5(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 121.5(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C2 117.2(3) . .
C6 C7 N1 122.4(3) . .
C2 C7 N1 120.4(3) . .
C6 C7 Na1 161.5(3) . 2_656
C2 C7 Na1 72.9(2) . 2_656
N1 C7 Na1 50.07(17) . 2_656
C15 C8 N1 114.8(3) . .
C15 C8 C9 123.0(3) . .
N1 C8 C9 121.4(3) . .
C15 C8 Na1 101.9(3) . .
N1 C8 Na1 55.14(18) . .
C9 C8 Na1 102.1(3) . .
C14 C9 C10 116.4(4) . .
C14 C9 C8 122.6(4) . .
C10 C9 C8 120.9(4) . .
C11 C10 C9 121.3(4) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 119.4(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C13 C14 119.9(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 122.0(4) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
N2 C15 C8 114.0(3) . .
N2 C15 C16 119.0(3) . .
C8 C15 C16 126.8(3) . .
C17 C16 C15 120.3(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 121.0(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
N2 C19 C18 120.2(3) . .
N2 C19 C20 113.3(3) . .
C18 C19 C20 126.5(3) . .
N2 C19 Na2 90.04(19) . .
C18 C19 Na2 111.4(2) . .
C20 C19 Na2 68.41(19) . .
N3 C20 C19 113.4(3) . .
N3 C20 C21B 130.0(8) . .
C19 C20 C21B 116.5(8) . .
N3 C20 C21 120.0(4) . .
C19 C20 C21 126.0(4) . .
N3 C20 Na2 86.8(2) . .
C19 C20 Na2 79.9(2) . .
C21B C20 Na2 99.4(7) . .
C21 C20 Na2 109.5(3) . .
C22 C21 C26 120.0 . .
C22 C21 C20 118.2(5) . .
C26 C21 C20 121.7(5) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C22B C21B C26B 120.0 . .
C22B C21B C20 126.7(11) . .
C26B C21B C20 113.3(11) . .
C22B C21B Na2 79.6(7) . .
C26B C21B Na2 148.2(8) . .
C20 C21B Na2 53.5(5) . .
C21B C22B C23B 120.0 . .
C21B C22B H22B 120.0 . .
C23B C22B H22B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C25B C24B C23B 120.0 . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C24B C25B C26B 120.0 . .
C24B C25B H25B 120.0 . .
C26B C25B H25B 120.0 . .
C25B C26B C21B 120.0 . .
C25B C26B H26B 120.0 . .
C21B C26B H26B 120.0 . .
N3 C27 C28 119.6(3) . .
N3 C27 C32 123.6(3) . .
C28 C27 C32 116.8(3) . .
N3 C27 Na2 106.8(2) . 2_656
C28 C27 Na2 76.9(2) . 2_656
C32 C27 Na2 83.0(2) . 2_656
C29 C28 C27 122.0(4) . .
C29 C28 Na2 88.7(3) . 2_656
C27 C28 Na2 72.6(2) . 2_656
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
Na2 C28 H28 109.4 2_656 .
C30 C29 C28 119.8(4) . .
C30 C29 Na2 86.6(3) . 2_656
C28 C29 Na2 63.7(2) . 2_656
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
Na2 C29 H29 120.0 2_656 .
C29 C30 C31 120.2(4) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C32 120.8(4) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
O32 C32 C31 122.9(4) . .
O32 C32 C27 116.7(3) . .
C31 C32 C27 120.4(4) . .
O32 C32 Na2 111.1(2) . 2_656
C31 C32 Na2 89.0(2) . 2_656
C27 C32 Na2 67.41(19) . 2_656
C32 O32 C33 117.6(4) . .
C32 O32 Na2 124.9(2) . .
C33 O32 Na2 117.5(3) . .
O32 C33 H33A 109.5 . .
O32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37 O34 C34 107.2(6) . .
C37 O34 Na2 127.1(5) . .
C34 O34 Na2 122.1(6) . .
O34 C34 C35 109.9(6) . .
O34 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
O34 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C34 C35 C36 106.3(5) . .
C34 C35 H35A 110.5 . .
C36 C35 H35A 110.5 . .
C34 C35 H35B 110.5 . .
C36 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C35 C36 C37 103.3(5) . .
C35 C36 H36A 111.1 . .
C37 C36 H36A 111.1 . .
C35 C36 H36B 111.1 . .
C37 C36 H36B 111.1 . .
H36A C36 H36B 109.1 . .
O34 C37 C36 107.5(6) . .
O34 C37 H37A 110.2 . .
C36 C37 H37A 110.2 . .
O34 C37 H37B 110.2 . .
C36 C37 H37B 110.2 . .
H37A C37 H37B 108.5 . .
C34B O34B C37B 104.2(9) . .
C34B O34B Na2 111.3(13) . .
C37B O34B Na2 142.0(15) . .
O34B C34B C35B 108.4(8) . .
O34B C34B H34C 110.0 . .
C35B C34B H34C 110.0 . .
O34B C34B H34D 110.0 . .
C35B C34B H34D 110.0 . .
H34C C34B H34D 108.4 . .
C34B C35B C36B 107.3(7) . .
C34B C35B H35C 110.3 . .
C36B C35B H35C 110.3 . .
C34B C35B H35D 110.3 . .
C36B C35B H35D 110.3 . .
H35C C35B H35D 108.5 . .
C35B C36B C37B 101.9(8) . .
C35B C36B H36C 111.4 . .
C37B C36B H36C 111.4 . .
C35B C36B H36D 111.4 . .
C37B C36B H36D 111.4 . .
H36C C36B H36D 109.3 . .
O34B C37B C36B 105.1(9) . .
O34B C37B H37C 110.7 . .
C36B C37B H37C 110.7 . .
O34B C37B H37D 110.7 . .
C36B C37B H37D 110.7 . .
H37C C37B H37D 108.8 . .
C38 O38 C41 105.0(7) . .
C38 O38 Na1 127.9(5) . .
C41 O38 Na1 121.3(5) . .
O38 C38 C39 109.1(6) . .
O38 C38 H38A 109.9 . .
C39 C38 H38A 109.9 . .
O38 C38 H38B 109.9 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C38 C39 C40 103.5(5) . .
C38 C39 H39A 111.1 . .
C40 C39 H39A 111.1 . .
C38 C39 H39B 111.1 . .
C40 C39 H39B 111.1 . .
H39A C39 H39B 109.0 . .
C41 C40 C39 101.8(5) . .
C41 C40 H40A 111.4 . .
C39 C40 H40A 111.4 . .
C41 C40 H40B 111.4 . .
C39 C40 H40B 111.4 . .
H40A C40 H40B 109.3 . .
O38 C41 C40 106.5(6) . .
O38 C41 H41A 110.4 . .
C40 C41 H41A 110.4 . .
O38 C41 H41B 110.4 . .
C40 C41 H41B 110.4 . .
H41A C41 H41B 108.6 . .
C54 O51 C51 101.5(8) . .
C52 C51 O51 103.5(7) . .
C52 C51 H51A 111.1 . .
O51 C51 H51A 111.1 . .
C52 C51 H51B 111.1 . .
O51 C51 H51B 111.1 . .
H51A C51 H51B 109.0 . .
C51 C52 C53 101.5(8) . .
C51 C52 H52A 111.5 . .
C53 C52 H52A 111.5 . .
C51 C52 H52B 111.5 . .
C53 C52 H52B 111.5 . .
H52A C52 H52B 109.3 . .
C54 C53 C52 106.5(7) . .
C54 C53 H53A 110.4 . .
C52 C53 H53A 110.4 . .
C54 C53 H53B 110.4 . .
C52 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
C53 C54 O51 108.4(8) . .
C53 C54 H54A 110.0 . .
O51 C54 H54A 110.0 . .
C53 C54 H54B 110.0 . .
O51 C54 H54B 110.0 . .
H54A C54 H54B 108.4 . .
C51B O51B C54B 107.9(12) . .
O51B C51B C52B 102.5(12) . .
O51B C51B H51C 111.3 . .
C52B C51B H51C 111.3 . .
O51B C51B H51D 111.3 . .
C52B C51B H51D 111.3 . .
H51C C51B H51D 109.2 . .
C51B C52B C53B 97.2(12) . .
C51B C52B H52C 112.3 . .
C53B C52B H52C 112.3 . .
C51B C52B H52D 112.3 . .
C53B C52B H52D 112.3 . .
H52C C52B H52D 109.9 . .
C54B C53B C52B 100.1(12) . .
C54B C53B H53C 111.8 . .
C52B C53B H53C 111.8 . .
C54B C53B H53D 111.8 . .
C52B C53B H53D 111.8 . .
H53C C53B H53D 109.5 . .
O51B C54B C53B 107.4(10) . .
O51B C54B H54C 110.2 . .
C53B C54B H54C 110.2 . .
O51B C54B H54D 110.2 . .
C53B C54B H54D 110.2 . .
H54C C54B H54D 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N2 1.927(3) 2_656
Al1 N2 1.927(3) .
Al1 N1 2.087(3) 2_656
Al1 N1 2.087(3) .
Al1 N3 2.100(3) 2_656
Al1 N3 2.100(3) .
Al1 Na1 3.245(3) 2_656
Al1 Na1 3.245(3) .
Na1 Na1 0.552(8) 2_656
Na1 O1 2.038(7) 2_656
Na1 O38 2.312(6) .
Na1 N1 2.372(7) .
Na1 N1 2.459(6) 2_656
Na1 O1 2.489(6) .
Na1 C1 2.847(10) 2_656
Na1 C8 2.877(7) .
Na1 C2 3.014(9) 2_656
Na1 C7 3.114(8) 2_656
Na2 O34 2.241(5) .
Na2 O34B 2.295(12) .
Na2 O32 2.332(3) .
Na2 C20 2.507(4) .
Na2 C27 2.645(4) 2_656
Na2 C19 2.654(4) .
Na2 C28 2.699(4) 2_656
Na2 N3 2.795(3) .
Na2 C32 2.843(4) 2_656
Na2 N2 3.000(3) .
Na2 C29 3.009(5) 2_656
Na2 C21B 3.077(15) .
N1 C8 1.409(5) .
N1 C7 1.415(4) .
N2 C15 1.392(4) .
N2 C19 1.396(4) .
N3 C20 1.383(4) .
N3 C27 1.394(4) .
C1 O1 1.430(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1B O1 1.482(8) .
C1B H1D 0.9800 .
C1B H1E 0.9800 .
C1B H1F 0.9800 .
O1 C2 1.388(5) .
C2 C3 1.385(6) .
C2 C7 1.394(5) .
C3 C4 1.386(7) .
C3 H3 0.9500 .
C4 C5 1.365(7) .
C4 H4 0.9500 .
C5 C6 1.377(6) .
C5 H5 0.9500 .
C6 C7 1.391(5) .
C6 H6 0.9500 .
C8 C15 1.404(5) .
C8 C9 1.470(5) .
C9 C14 1.397(6) .
C9 C10 1.411(6) .
C10 C11 1.389(6) .
C10 H10 0.9500 .
C11 C12 1.377(8) .
C11 H11 0.9500 .
C12 C13 1.383(8) .
C12 H12 0.9500 .
C13 C14 1.396(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.420(5) .
C16 C17 1.372(6) .
C16 H16 0.9500 .
C17 C18 1.398(5) .
C17 H17 0.9500 .
C18 C19 1.407(5) .
C18 H18 0.9500 .
C19 C20 1.418(5) .
C20 C21B 1.419(13) .
C20 C21 1.554(7) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B C26B 1.3900 .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C27 C28 1.405(5) .
C27 C32 1.416(5) .
C28 C29 1.395(5) .
C28 H28 0.9500 .
C29 C30 1.376(7) .
C29 H29 0.9500 .
C30 C31 1.376(7) .
C30 H30 0.9500 .
C31 C32 1.403(5) .
C31 H31 0.9500 .
C32 O32 1.374(5) .
O32 C33 1.419(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O34 C37 1.428(7) .
O34 C34 1.435(8) .
C34 C35 1.461(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.497(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.519(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
O34B C34B 1.463(9) .
O34B C37B 1.484(10) .
C34B C35B 1.474(9) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B C36B 1.491(10) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B C37B 1.517(10) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
O38 C38 1.450(7) .
O38 C41 1.481(8) .
C38 C39 1.478(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.493(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.493(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
O51 C54 1.459(12) .
O51 C51 1.568(11) .
C51 C52 1.431(11) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.498(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.453(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
O51B C51B 1.435(16) .
O51B C54B 1.450(16) .
C51B C52B 1.524(18) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.585(18) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B C54B 1.469(17) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C28 H28 N2 0.95 2.69 3.177(5) 113. 2_656 yes
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
Na1 C1 O1 C2 162.6(6) 2_656 .
Na1 C1 O1 Na1 5.1(4) 2_656 .
C1 O1 C2 C3 2.5(8) . .
C1B O1 C2 C3 -13.2(8) . .
Na1 O1 C2 C3 163.0(4) 2_656 .
Na1 O1 C2 C3 160.2(4) . .
C1 O1 C2 C7 -173.9(6) . .
C1B O1 C2 C7 170.4(7) . .
Na1 O1 C2 C7 -13.4(5) 2_656 .
Na1 O1 C2 C7 -16.2(4) . .
C1 O1 C2 Na1 -160.5(7) . 2_656
C1B O1 C2 Na1 -176.2(7) . 2_656
Na1 O1 C2 Na1 -2.8(3) . 2_656
O1 C2 C3 C4 -173.3(4) . .
C7 C2 C3 C4 2.9(7) . .
Na1 C2 C3 C4 -149.3(7) 2_656 .
C2 C3 C4 C5 1.0(7) . .
C3 C4 C5 C6 -2.0(7) . .
C4 C5 C6 C7 -0.8(7) . .
C5 C6 C7 C2 4.5(6) . .
C5 C6 C7 N1 -176.0(4) . .
C5 C6 C7 Na1 124.1(8) . 2_656
C3 C2 C7 C6 -5.5(6) . .
O1 C2 C7 C6 171.0(3) . .
Na1 C2 C7 C6 163.3(3) 2_656 .
C3 C2 C7 N1 174.9(4) . .
O1 C2 C7 N1 -8.6(5) . .
Na1 C2 C7 N1 -16.3(3) 2_656 .
C3 C2 C7 Na1 -168.8(4) . 2_656
O1 C2 C7 Na1 7.7(3) . 2_656
C8 N1 C7 C6 -39.8(5) . .
Al1 N1 C7 C6 101.9(4) . .
Na1 N1 C7 C6 -149.6(3) . .
Na1 N1 C7 C6 -159.1(3) 2_656 .
C8 N1 C7 C2 139.8(4) . .
Al1 N1 C7 C2 -78.6(4) . .
Na1 N1 C7 C2 29.9(4) . .
Na1 N1 C7 C2 20.5(4) 2_656 .
C8 N1 C7 Na1 119.3(3) . 2_656
Al1 N1 C7 Na1 -99.0(3) . 2_656
Na1 N1 C7 Na1 9.5(3) . 2_656
C7 N1 C8 C15 153.0(3) . .
Al1 N1 C8 C15 8.4(4) . .
Na1 N1 C8 C15 -87.4(3) . .
Na1 N1 C8 C15 -90.2(4) 2_656 .
C7 N1 C8 C9 -36.8(5) . .
Al1 N1 C8 C9 178.6(3) . .
Na1 N1 C8 C9 82.8(4) . .
Na1 N1 C8 C9 80.0(4) 2_656 .
C7 N1 C8 Na1 -119.6(3) . .
Al1 N1 C8 Na1 95.8(2) . .
Na1 N1 C8 Na1 -2.8(3) 2_656 .
C15 C8 C9 C14 -42.0(6) . .
N1 C8 C9 C14 148.7(4) . .
Na1 C8 C9 C14 -155.0(4) . .
C15 C8 C9 C10 140.2(4) . .
N1 C8 C9 C10 -29.2(6) . .
Na1 C8 C9 C10 27.2(4) . .
C14 C9 C10 C11 3.6(7) . .
C8 C9 C10 C11 -178.5(4) . .
C9 C10 C11 C12 -2.2(8) . .
C10 C11 C12 C13 0.7(10) . .
C11 C12 C13 C14 -0.8(10) . .
C12 C13 C14 C9 2.4(9) . .
C10 C9 C14 C13 -3.7(7) . .
C8 C9 C14 C13 178.4(5) . .
C19 N2 C15 C8 173.1(3) . .
Al1 N2 C15 C8 6.5(4) . .
Na2 N2 C15 C8 -112.3(3) . .
C19 N2 C15 C16 -2.3(5) . .
Al1 N2 C15 C16 -168.9(3) . .
Na2 N2 C15 C16 72.3(4) . .
N1 C8 C15 N2 -9.7(4) . .
C9 C8 C15 N2 -179.7(3) . .
Na1 C8 C15 N2 -66.6(3) . .
N1 C8 C15 C16 165.3(3) . .
C9 C8 C15 C16 -4.7(6) . .
Na1 C8 C15 C16 108.4(4) . .
N2 C15 C16 C17 4.4(6) . .
C8 C15 C16 C17 -170.4(4) . .
C15 C16 C17 C18 -2.8(6) . .
C16 C17 C18 C19 -0.9(6) . .
C15 N2 C19 C18 -1.3(5) . .
Al1 N2 C19 C18 165.1(3) . .
Na2 N2 C19 C18 -115.0(4) . .
C15 N2 C19 C20 -179.9(3) . .
Al1 N2 C19 C20 -13.5(4) . .
Na2 N2 C19 C20 66.4(2) . .
C15 N2 C19 Na2 113.7(3) . .
Al1 N2 C19 Na2 -79.9(2) . .
C17 C18 C19 N2 3.0(5) . .
C17 C18 C19 C20 -178.6(4) . .
C17 C18 C19 Na2 -100.2(4) . .
C27 N3 C20 C19 -170.8(3) . .
Al1 N3 C20 C19 9.1(4) . .
Na2 N3 C20 C19 -77.5(3) . .
C27 N3 C20 C21B 6.4(10) . .
Al1 N3 C20 C21B -173.7(9) . .
Na2 N3 C20 C21B 99.7(10) . .
C27 N3 C20 C21 17.4(6) . .
Al1 N3 C20 C21 -162.6(4) . .
Na2 N3 C20 C21 110.7(4) . .
C27 N3 C20 Na2 -93.3(3) . .
Al1 N3 C20 Na2 86.64(17) . .
N2 C19 C20 N3 1.8(4) . .
C18 C19 C20 N3 -176.7(3) . .
Na2 C19 C20 N3 82.0(3) . .
N2 C19 C20 C21B -175.8(8) . .
C18 C19 C20 C21B 5.7(9) . .
Na2 C19 C20 C21B -95.6(8) . .
N2 C19 C20 C21 173.0(4) . .
C18 C19 C20 C21 -5.5(7) . .
Na2 C19 C20 C21 -106.8(5) . .
N2 C19 C20 Na2 -80.2(3) . .
C18 C19 C20 Na2 101.3(4) . .
N3 C20 C21 C22 -146.2(4) . .
C19 C20 C21 C22 43.1(7) . .
Na2 C20 C21 C22 -48.3(6) . .
N3 C20 C21 C26 37.2(6) . .
C19 C20 C21 C26 -133.4(5) . .
Na2 C20 C21 C26 135.1(4) . .
C26 C21 C22 C23 0.0 . .
C20 C21 C22 C23 -176.6(7) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C21 0.0 . .
C22 C21 C26 C25 0.0 . .
C20 C21 C26 C25 176.5(8) . .
N3 C20 C21B C22B -127.7(11) . .
C19 C20 C21B C22B 49.4(15) . .
Na2 C20 C21B C22B -33.9(14) . .
N3 C20 C21B C26B 52.5(12) . .
C19 C20 C21B C26B -130.4(8) . .
Na2 C20 C21B C26B 146.3(8) . .
N3 C20 C21B Na2 -93.8(7) . .
C19 C20 C21B Na2 83.3(5) . .
C26B C21B C22B C23B 0.0 . .
C20 C21B C22B C23B -179.8(18) . .
Na2 C21B C22B C23B 153.1(9) . .
C21B C22B C23B C24B 0.0 . .
C22B C23B C24B C25B 0.0 . .
C23B C24B C25B C26B 0.0 . .
C24B C25B C26B C21B 0.0 . .
C22B C21B C26B C25B 0.0 . .
C20 C21B C26B C25B 179.8(15) . .
Na2 C21B C26B C25B -122.4(14) . .
C20 N3 C27 C28 -129.9(4) . .
Al1 N3 C27 C28 50.2(4) . .
Na2 N3 C27 C28 162.1(3) . .
C20 N3 C27 C32 53.2(4) . .
Al1 N3 C27 C32 -126.7(3) . .
Na2 N3 C27 C32 -14.8(4) . .
C20 N3 C27 Na2 145.9(3) . 2_656
Al1 N3 C27 Na2 -34.0(3) . 2_656
Na2 N3 C27 Na2 77.94(18) . 2_656
N3 C27 C28 C29 -179.2(3) . .
C32 C27 C28 C29 -2.1(5) . .
Na2 C27 C28 C29 -77.1(4) 2_656 .
N3 C27 C28 Na2 -102.1(3) . 2_656
C32 C27 C28 Na2 75.0(3) . 2_656
C27 C28 C29 C30 -0.5(6) . .
Na2 C28 C29 C30 -69.0(4) 2_656 .
C27 C28 C29 Na2 68.5(3) . 2_656
C28 C29 C30 C31 2.0(7) . .
Na2 C29 C30 C31 -55.0(4) 2_656 .
C29 C30 C31 C32 -0.9(7) . .
C30 C31 C32 O32 175.8(4) . .
C30 C31 C32 C27 -1.8(6) . .
C30 C31 C32 Na2 61.1(4) . 2_656
N3 C27 C32 O32 2.4(5) . .
C28 C27 C32 O32 -174.6(3) . .
Na2 C27 C32 O32 -103.2(3) 2_656 .
N3 C27 C32 C31 -179.9(3) . .
C28 C27 C32 C31 3.2(5) . .
Na2 C27 C32 C31 74.6(3) 2_656 .
N3 C27 C32 Na2 105.6(3) . 2_656
C28 C27 C32 Na2 -71.4(3) . 2_656
C31 C32 O32 C33 15.7(6) . .
C27 C32 O32 C33 -166.6(5) . .
Na2 C32 O32 C33 118.9(5) 2_656 .
C31 C32 O32 Na2 -160.9(3) . .
C27 C32 O32 Na2 16.8(4) . .
Na2 C32 O32 Na2 -57.7(3) 2_656 .
C37 O34 C34 C35 -9.4(13) . .
Na2 O34 C34 C35 150.4(7) . .
O34 C34 C35 C36 -6.3(13) . .
C34 C35 C36 C37 18.3(12) . .
C34 O34 C37 C36 21.3(12) . .
Na2 O34 C37 C36 -137.3(7) . .
C35 C36 C37 O34 -24.5(11) . .
C37B O34B C34B C35B -18(3) . .
Na2 O34B C34B C35B 148.2(18) . .
O34B C34B C35B C36B -5(3) . .
C34B C35B C36B C37B 25(3) . .
C34B O34B C37B C36B 34(2) . .
Na2 O34B C37B C36B -125(2) . .
C35B C36B C37B O34B -36(2) . .
C41 O38 C38 C39 3.4(12) . .
Na1 O38 C38 C39 156.3(8) . .
O38 C38 C39 C40 -25.2(14) . .
C38 C39 C40 C41 36.2(12) . .
C38 O38 C41 C40 20.1(10) . .
Na1 O38 C41 C40 -135.1(7) . .
C39 C40 C41 O38 -35.2(11) . .
C54 O51 C51 C52 36.5(11) . .
O51 C51 C52 C53 -42.7(12) . .
C51 C52 C53 C54 34.2(18) . .
C52 C53 C54 O51 -11(2) . .
C51 O51 C54 C53 -14.7(17) . .
C54B O51B C51B C52B -31(3) . .
O51B C51B C52B C53B 46(2) . .
C51B C52B C53B C54B -45(2) . .
C51B O51B C54B C53B 0(3) . .
C52B C53B C54B O51B 29(3) . .
