# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1m74pp
_database_code_depnum_ccdc_archive 'CCDC 1496422'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.13(C2304 H1152 N288 Na248 O576)'
_chemical_formula_sum            'C288 H144 N36 Na31 O72'
_chemical_formula_weight         5973.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Na Al'
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'
Na Na 0.1353 0.1239 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z+1/2'
'-x, -y, z'
'-y, x, -z+1/2'
'x, -y, -z'
'-y, -x, z+1/2'
'-x, y, -z'
'y, x, z+1/2'
'z, x, y'
'x, -z, -y+1/2'
'-z, -x, y'
'-x, z, -y+1/2'
'z, -x, -y'
'-x, -z, y+1/2'
'-z, x, -y'
'x, z, y+1/2'
'y, z, x'
'z+1/2, y, x'
'z+1/2, -y, -x'
'-z+1/2, -y, x'
'-z+1/2, y, -x'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'y, -x+1/2, -z+1'
'-x, -y+1/2, z+1/2'
'-y, x+1/2, -z+1'
'x, -y+1/2, -z+1/2'
'-y, -x+1/2, z+1'
'-x, y+1/2, -z+1/2'
'y, x+1/2, z+1'
'z, x+1/2, y+1/2'
'x, -z+1/2, -y+1'
'-z, -x+1/2, y+1/2'
'-x, z+1/2, -y+1'
'z, -x+1/2, -y+1/2'
'-x, -z+1/2, y+1'
'-z, x+1/2, -y+1/2'
'x, z+1/2, y+1'
'y, z+1/2, x+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'y, -z+1, -x+1'
'-y, -z+1, x+1'
'-y, z+1, -x+1'
'x+1/2, y, z+1/2'
'y+1/2, -x, -z+1'
'-x+1/2, -y, z+1/2'
'-y+1/2, x, -z+1'
'x+1/2, -y, -z+1/2'
'-y+1/2, -x, z+1'
'-x+1/2, y, -z+1/2'
'y+1/2, x, z+1'
'z+1/2, x, y+1/2'
'x+1/2, -z, -y+1'
'-z+1/2, -x, y+1/2'
'-x+1/2, z, -y+1'
'z+1/2, -x, -y+1/2'
'-x+1/2, -z, y+1'
'-z+1/2, x, -y+1/2'
'x+1/2, z, y+1'
'y+1/2, z, x+1/2'
'z+1, y, x+1/2'
'z+1, -y, -x+1/2'
'-z+1, -y, x+1/2'
'-z+1, y, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, -z+1/2, x+1'
'-y+1/2, z+1/2, -x+1'
'x+1/2, y+1/2, z'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'y+1/2, x+1/2, z+1/2'
'z+1/2, x+1/2, y'
'x+1/2, -z+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-x+1/2, z+1/2, -y+1/2'
'z+1/2, -x+1/2, -y'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'x+1/2, z+1/2, y+1/2'
'y+1/2, z+1/2, x'
'z+1, y+1/2, x'
'z+1, -y+1/2, -x'
'-z+1, -y+1/2, x'
'-z+1, y+1/2, -x'
'y+1/2, -z+1, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'-y+1/2, z+1, -x+1/2'

_cell_length_a                   48.1642(8)
_cell_length_b                   48.1642(8)
_cell_length_c                   48.1642(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     111731(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3310
_cell_measurement_theta_min      4.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             24328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15687
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.036
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00  -33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974 -125.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00  110.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega   52.00   92.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -37.0000  120.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0597963000
_diffrn_orient_matrix_UB_12      -0.0121903000
_diffrn_orient_matrix_UB_13      0.0200644000
_diffrn_orient_matrix_UB_21      0.0153225000
_diffrn_orient_matrix_UB_22      -0.0617584000
_diffrn_orient_matrix_UB_23      0.0079557000
_diffrn_orient_matrix_UB_31      0.0176669000
_diffrn_orient_matrix_UB_32      0.0120972000
_diffrn_orient_matrix_UB_33      0.0604861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3198
_reflns_number_total             7387
_reflns_odcompleteness_completeness 65.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      0.890
_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)+(0.1617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2877
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 108 33 ' '
2 0.500 0.000 0.000 108 33 ' '
3 0.314 -0.015 0.104 62959 20088 ' '
4 0.000 0.000 0.500 108 33 ' '
5 0.500 0.000 0.500 108 33 ' '
6 0.000 0.500 0.000 108 33 ' '
7 0.500 0.500 0.000 108 33 ' '
8 0.000 0.500 0.500 108 33 ' '
9 0.500 0.500 0.500 108 33 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(2) 0.2(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C24-C21
 1.51 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C7 \\sim C6 \\sim C5 \\sim C0AA \\sim C3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C22(H22), C23(H23), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Na1 Na 0.2500 -0.2500 -0.5000 0.141(3) Uani 1 4 d S T P . .
Na2 Na 0.25393(10) -0.33023(15) -0.49886(10) 0.193(3) Uani 1 1 d . . . . .
Na3 Na 0.29680(8) -0.28677(8) -0.45824(6) 0.1135(12) Uani 1 1 d . . . . .
Na4 Na 0.35804(8) -0.35804(8) -0.35804(8) 0.135(2) Uani 1 3 d S T P . .
O1 O 0.33269(17) -0.33419(18) -0.38730(14) 0.154(3) Uani 1 1 d . . . . .
O2 O 0.30435(15) -0.31075(15) -0.41927(10) 0.129(2) Uani 1 1 d . . . . .
O3 O 0.24795(16) -0.29295(13) -0.46612(12) 0.122(2) Uani 1 1 d . . . . .
O4 O 0.28596(16) -0.24263(14) -0.46731(9) 0.139(3) Uani 1 1 d . . . . .
O5 O 0.33480(11) -0.29255(13) -0.49140(11) 0.1086(18) Uani 1 1 d . . . . .
O6 O 0.29968(14) -0.32476(13) -0.49143(14) 0.126(2) Uani 1 1 d . . . . .
N1 N 0.20663(11) -0.27564(13) -0.31645(12) 0.0804(15) Uani 1 1 d . . . . .
N2 N 0.15281(16) -0.31389(13) -0.34943(10) 0.0918(19) Uani 1 1 d . . . . .
N3 N 0.39390(12) -0.35920(12) -0.60555(11) 0.0782(14) Uani 1 1 d . . . . .
C1 C 0.22233(18) -0.30289(17) -0.31523(19) 0.097(2) Uani 1 1 d . . . . .
C2 C 0.2489(2) -0.3031(3) -0.33326(19) 0.158(5) Uani 1 1 d . . . . .
C3 C 0.2518(3) -0.2845(3) -0.35598(18) 0.171(4) Uani 1 1 d . U . . .
H3 H 0.2394 -0.2697 -0.3576 0.205 Uiso 1 1 calc R . . . .
C5 C 0.2898(3) -0.3128(3) -0.37425(14) 0.155(4) Uani 1 1 d . U . . .
C6 C 0.2855(3) -0.3314(3) -0.3514(2) 0.151(3) Uani 1 1 d . U . . .
H6 H 0.2956 -0.3478 -0.3502 0.182 Uiso 1 1 calc R . . . .
C7 C 0.26629(17) -0.32498(16) -0.33102(16) 0.097(2) Uani 1 1 d . U . . .
H7 H 0.2653 -0.3361 -0.3153 0.117 Uiso 1 1 calc R . . . .
C8 C 0.3115(2) -0.3198(2) -0.39523(16) 0.123(3) Uani 1 1 d . . . . .
C9 C 0.17248(16) -0.32475(15) -0.35943(15) 0.0815(19) Uani 1 1 d . . . . .
C10 C 0.18844(12) -0.3164(2) -0.38447(12) 0.091(2) Uani 1 1 d . . . . .
C11 C 0.1758(2) -0.2948(2) -0.39718(17) 0.141(5) Uani 1 1 d . . . . .
H11 H 0.1586 -0.2889 -0.3907 0.169 Uiso 1 1 calc R . . . .
C12 C 0.18771(19) -0.2811(3) -0.4197(2) 0.169(6) Uani 1 1 d . . . . .
H12 H 0.1796 -0.2652 -0.4271 0.203 Uiso 1 1 calc R . . . .
C13 C 0.2126(2) -0.29219(17) -0.43078(13) 0.105(3) Uani 1 1 d . . . . .
C14 C 0.2246(2) -0.3148(3) -0.4180(2) 0.149(5) Uani 1 1 d . . . . .
H14 H 0.2409 -0.3223 -0.4252 0.178 Uiso 1 1 calc R . . . .
C15 C 0.2129(2) -0.32621(19) -0.3954(3) 0.157(5) Uani 1 1 d . . . . .
H15 H 0.2215 -0.3412 -0.3869 0.189 Uiso 1 1 calc R . . . .
C16 C 0.22672(18) -0.2807(2) -0.45714(14) 0.101(3) Uani 1 1 d . . . . .
C17 C 0.37213(14) -0.37039(13) -0.59516(14) 0.0730(15) Uani 1 1 d . . . . .
C18 C 0.35982(14) -0.35771(16) -0.57038(15) 0.085(2) Uani 1 1 d . . . . .
C19 C 0.33616(16) -0.3671(2) -0.55876(17) 0.128(4) Uani 1 1 d . . . . .
H19 H 0.3276 -0.3828 -0.5661 0.153 Uiso 1 1 calc R . . . .
C20 C 0.3245(2) -0.35399(18) -0.53638(18) 0.155(5) Uani 1 1 d . . . . .
H20 H 0.3080 -0.3608 -0.5289 0.186 Uiso 1 1 calc R . . . .
C21 C 0.3365(3) -0.33100(18) -0.52476(14) 0.126(4) Uani 1 1 d D . . . .
C22 C 0.36165(18) -0.3212(2) -0.5357(2) 0.129(4) Uani 1 1 d . . . . .
H22 H 0.3708 -0.3062 -0.5277 0.155 Uiso 1 1 calc R . . . .
C23 C 0.3727(2) -0.3348(3) -0.5591(2) 0.152(5) Uani 1 1 d . . . . .
H23 H 0.3889 -0.3282 -0.5671 0.182 Uiso 1 1 calc R . . . .
C24 C 0.3199(2) -0.3158(2) -0.5012(2) 0.126(3) Uani 1 1 d D . . . .
C0AA C 0.2728(3) -0.2877(4) -0.3762(3) 0.194(4) Uani 1 1 d . U . . .
H0AA H 0.2757 -0.2745 -0.3900 0.233 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O3 2.637(6) . ?
Na1 O3 2.637(6) 28_543 ?
Na1 O3 2.637(6) 50_553 ?
Na1 O3 2.637(6) 75_545 ?
Na1 O4 2.368(6) 50_553 ?
Na1 O4 2.368(6) . ?
Na1 O4 2.368(6) 28_543 ?
Na1 O4 2.368(6) 75_545 ?
Na1 C16 2.776(7) 75_545 ?
Na1 C16 2.776(7) . ?
Na1 C16 2.776(7) 28_543 ?
Na1 C16 2.776(7) 50_553 ?
Na2 Na3 3.531(6) . ?
Na2 Na3 3.272(8) 50_553 ?
Na2 O3 2.407(8) . ?
Na2 O4 2.689(10) 50_553 ?
Na2 O5 2.298(8) 50_553 ?
Na2 O6 2.248(8) . ?
Na3 Na2 3.272(8) 28_543 ?
Na3 O2 2.234(7) . ?
Na3 O3 2.402(9) . ?
Na3 O4 2.232(7) . ?
Na3 O5 2.445(6) . ?
Na3 O6 2.434(7) . ?
Na3 C24 2.736(10) . ?
Na4 O1 2.190(9) 11 ?
Na4 O1 2.190(9) 48_544 ?
Na4 O1 2.190(9) . ?
O1 C8 1.290(12) . ?
O2 C8 1.285(12) . ?
O3 C16 1.257(9) . ?
O4 Na2 2.688(10) 28_543 ?
O4 C16 1.370(9) 75_545 ?
O5 Na2 2.298(8) 28_543 ?
O5 C24 1.413(10) . ?
O6 C24 1.164(11) . ?
N1 C1 1.243(10) 81_545 ?
N1 C1 1.516(9) . ?
N2 C9 1.480(8) 81_545 ?
N2 C9 1.185(8) . ?
N3 C17 1.417(7) 13_654 ?
N3 C17 1.281(8) . ?
C1 N1 1.243(10) 65_554 ?
C1 C2 1.547(13) . ?
C2 C3 1.423(15) . ?
C2 C7 1.349(13) . ?
C3 H3 0.9300 . ?
C3 C0AA 1.411(16) . ?
C5 C6 1.434(15) . ?
C5 C8 1.492(12) . ?
C5 C0AA 1.467(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(12) . ?
C7 H7 0.9300 . ?
C9 N2 1.480(8) 65_554 ?
C9 C10 1.486(9) . ?
C10 C11 1.348(11) . ?
C10 C15 1.373(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.416(13) . ?
C13 C14 1.379(12) . ?
C13 C16 1.543(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(13) . ?
C15 H15 0.9300 . ?
C16 O4 1.370(9) 75_545 ?
C17 N3 1.417(7) 47_533 ?
C17 C18 1.466(8) . ?
C18 C19 1.348(9) . ?
C18 C23 1.376(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(11) . ?
C21 C22 1.402(13) . ?
C21 C24 1.567(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.408(13) . ?
C23 H23 0.9300 . ?
C0AA H0AA 0.9300 . ?

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
_geom_angle_publ_flag
O3 Na1 O3 103.5(3) . 75_545 ?
O3 Na1 O3 112.52(14) 75_545 28_543 ?
O3 Na1 O3 112.52(13) . 28_543 ?
O3 Na1 O3 112.52(14) . 50_553 ?
O3 Na1 O3 112.52(13) 75_545 50_553 ?
O3 Na1 O3 103.5(3) 50_553 28_543 ?
O3 Na1 C16 26.69(19) 50_553 50_553 ?
O3 Na1 C16 139.2(2) 28_543 . ?
O3 Na1 C16 88.5(3) 75_545 . ?
O3 Na1 C16 99.4(2) . 28_543 ?
O3 Na1 C16 99.4(2) 75_545 50_553 ?
O3 Na1 C16 88.5(3) 50_553 28_543 ?
O3 Na1 C16 88.5(3) 28_543 50_553 ?
O3 Na1 C16 88.5(3) . 75_545 ?
O3 Na1 C16 139.2(2) 75_545 28_543 ?
O3 Na1 C16 26.69(19) 75_545 75_545 ?
O3 Na1 C16 26.69(19) 28_543 28_543 ?
O3 Na1 C16 139.2(2) 50_553 75_545 ?
O3 Na1 C16 99.4(2) 50_553 . ?
O3 Na1 C16 99.4(2) 28_543 75_545 ?
O3 Na1 C16 139.2(2) . 50_553 ?
O3 Na1 C16 26.69(19) . . ?
O4 Na1 O3 74.5(3) 28_543 28_543 ?
O4 Na1 O3 81.0(2) 28_543 75_545 ?
O4 Na1 O3 81.0(2) 75_545 50_553 ?
O4 Na1 O3 168.5(2) 75_545 28_543 ?
O4 Na1 O3 56.2(2) . 75_545 ?
O4 Na1 O3 81.0(2) . 28_543 ?
O4 Na1 O3 56.2(2) 50_553 28_543 ?
O4 Na1 O3 81.0(2) 50_553 . ?
O4 Na1 O3 74.5(3) 75_545 75_545 ?
O4 Na1 O3 168.5(2) 28_543 . ?
O4 Na1 O3 56.2(2) 28_543 50_553 ?
O4 Na1 O3 56.2(2) 75_545 . ?
O4 Na1 O3 168.5(2) . 50_553 ?
O4 Na1 O3 74.5(3) . . ?
O4 Na1 O3 168.5(2) 50_553 75_545 ?
O4 Na1 O3 74.5(3) 50_553 50_553 ?
O4 Na1 O4 116.25(19) 50_553 . ?
O4 Na1 O4 116.26(19) 28_543 75_545 ?
O4 Na1 O4 116.26(19) 50_553 75_545 ?
O4 Na1 O4 116.25(19) 28_543 . ?
O4 Na1 O4 96.6(3) 75_545 . ?
O4 Na1 O4 96.6(3) 50_553 28_543 ?
O4 Na1 C16 29.6(2) 50_553 28_543 ?
O4 Na1 C16 145.5(2) 28_543 . ?
O4 Na1 C16 83.2(3) 75_545 75_545 ?
O4 Na1 C16 83.2(3) 28_543 28_543 ?
O4 Na1 C16 29.6(2) 28_543 50_553 ?
O4 Na1 C16 145.5(2) 75_545 28_543 ?
O4 Na1 C16 99.5(2) 75_545 50_553 ?
O4 Na1 C16 99.5(2) . 28_543 ?
O4 Na1 C16 29.6(2) 75_545 . ?
O4 Na1 C16 83.2(3) 50_553 50_553 ?
O4 Na1 C16 145.5(2) 50_553 75_545 ?
O4 Na1 C16 145.5(2) . 50_553 ?
O4 Na1 C16 29.6(2) . 75_545 ?
O4 Na1 C16 99.5(2) 28_543 75_545 ?
O4 Na1 C16 99.5(2) 50_553 . ?
O4 Na1 C16 83.2(3) . . ?
C16 Na1 C16 123.6(3) 75_545 28_543 ?
C16 Na1 C16 123.6(3) 75_545 50_553 ?
C16 Na1 C16 123.6(2) 28_543 . ?
C16 Na1 C16 83.9(4) 75_545 . ?
C16 Na1 C16 123.6(2) 50_553 . ?
C16 Na1 C16 83.9(4) 50_553 28_543 ?
Na3 Na2 Na1 56.26(11) . . ?
Na3 Na2 Na1 58.01(14) 50_553 . ?
Na3 Na2 Na3 114.1(2) 50_553 . ?
O3 Na2 Na1 42.14(19) . . ?
O3 Na2 Na3 42.7(2) . . ?
O3 Na2 Na3 88.6(3) . 50_553 ?
O3 Na2 O4 79.2(3) . 50_553 ?
O4 Na2 Na1 37.10(16) 50_553 . ?
O4 Na2 Na3 42.59(18) 50_553 50_553 ?
O4 Na2 Na3 80.20(18) 50_553 . ?
O5 Na2 Na1 92.6(3) 50_553 . ?
O5 Na2 Na3 48.28(19) 50_553 50_553 ?
O5 Na2 Na3 137.7(3) 50_553 . ?
O5 Na2 O3 95.1(3) 50_553 . ?
O5 Na2 O4 90.7(3) 50_553 50_553 ?
O6 Na2 Na1 86.2(2) . . ?
O6 Na2 Na3 43.05(19) . . ?
O6 Na2 Na3 129.1(3) . 50_553 ?
O6 Na2 O3 85.7(3) . . ?
O6 Na2 O4 86.8(3) . 50_553 ?
O6 Na2 O5 177.1(4) . 50_553 ?
Na1 Na3 Na2 66.75(14) . . ?
Na2 Na3 Na1 69.58(12) 28_543 . ?
Na2 Na3 Na2 107.04(14) 28_543 . ?
O2 Na3 Na1 148.1(2) . . ?
O2 Na3 Na2 139.5(3) . 28_543 ?
O2 Na3 Na2 104.7(3) . . ?
O2 Na3 O3 103.2(3) . . ?
O2 Na3 O5 111.6(3) . . ?
O2 Na3 O6 98.9(3) . . ?
O2 Na3 C24 107.8(3) . . ?
O3 Na3 Na1 48.81(16) . . ?
O3 Na3 Na2 117.2(2) . 28_543 ?
O3 Na3 Na2 42.80(17) . . ?
O3 Na3 O5 128.0(2) . . ?
O3 Na3 O6 81.9(2) . . ?
O3 Na3 C24 102.4(3) . . ?
O4 Na3 Na1 41.88(18) . . ?
O4 Na3 Na2 108.6(2) . . ?
O4 Na3 Na2 54.6(2) . 28_543 ?
O4 Na3 O2 134.0(2) . . ?
O4 Na3 O3 81.8(3) . . ?
O4 Na3 O5 99.0(3) . . ?
O4 Na3 O6 126.9(2) . . ?
O4 Na3 C24 115.8(3) . . ?
O5 Na3 Na1 99.46(17) . . ?
O5 Na3 Na2 90.47(16) . . ?
O5 Na3 Na2 44.55(18) . 28_543 ?
O5 Na3 C24 31.0(2) . . ?
O6 Na3 Na1 92.3(2) . . ?
O6 Na3 Na2 39.09(19) . . ?
O6 Na3 Na2 90.44(18) . 28_543 ?
O6 Na3 O5 56.1(2) . . ?
O6 Na3 C24 25.2(2) . . ?
C24 Na3 Na1 94.9(2) . . ?
C24 Na3 Na2 68.2(2) . 28_543 ?
C24 Na3 Na2 61.0(2) . . ?
O1 Na4 O1 113.82(18) 11 48_544 ?
O1 Na4 O1 113.81(18) . 11 ?
O1 Na4 O1 113.82(18) . 48_544 ?
C8 O1 Na4 155.8(6) . . ?
C8 O2 Na3 167.7(8) . . ?
Na2 O3 Na1 100.1(3) . . ?
Na3 O3 Na1 87.9(2) . . ?
Na3 O3 Na2 94.5(3) . . ?
C16 O3 Na1 82.9(5) . . ?
C16 O3 Na2 132.3(7) . . ?
C16 O3 Na3 133.2(6) . . ?
Na1 O4 Na2 99.66(19) . 28_543 ?
Na3 O4 Na1 99.1(3) . . ?
Na3 O4 Na2 82.8(2) . 28_543 ?
C16 O4 Na1 92.0(4) 75_545 . ?
C16 O4 Na2 128.4(6) 75_545 28_543 ?
C16 O4 Na3 144.7(6) 75_545 . ?
Na2 O5 Na3 87.2(3) 28_543 . ?
C24 O5 Na2 131.0(6) . 28_543 ?
C24 O5 Na3 85.9(5) . . ?
Na2 O6 Na3 97.9(3) . . ?
C24 O6 Na2 143.0(7) . . ?
C24 O6 Na3 92.1(6) . . ?
C1 N1 C1 109.5(8) 81_545 . ?
C9 N2 C9 116.7(7) . 81_545 ?
C17 N3 C17 116.0(6) . 13_654 ?
N1 C1 N1 121.8(7) 65_554 . ?
N1 C1 C2 114.0(9) 65_554 . ?
N1 C1 C2 113.4(9) . . ?
C3 C2 C1 120.5(11) . . ?
C7 C2 C1 118.3(11) . . ?
C7 C2 C3 119.6(9) . . ?
C2 C3 H3 119.0 . . ?
C0AA C3 C2 122.0(12) . . ?
C0AA C3 H3 119.0 . . ?
C6 C5 C8 118.9(10) . . ?
C6 C5 C0AA 118.7(10) . . ?
C0AA C5 C8 122.4(10) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(11) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 122.1(8) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O1 C8 C5 118.3(8) . . ?
O2 C8 O1 131.4(8) . . ?
O2 C8 C5 110.2(10) . . ?
N2 C9 N2 123.2(7) . 65_554 ?
N2 C9 C10 108.2(7) 65_554 . ?
N2 C9 C10 128.6(6) . . ?
C11 C10 C9 110.2(6) . . ?
C11 C10 C15 118.5(8) . . ?
C15 C10 C9 131.3(8) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(8) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.5(8) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C16 123.3(8) . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 C16 117.6(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 122.0(9) . . ?
C14 C15 H15 119.0 . . ?
O3 C16 Na1 70.4(4) . . ?
O3 C16 O4 128.6(7) . 75_545 ?
O3 C16 C13 118.4(7) . . ?
O4 C16 Na1 58.5(4) 75_545 . ?
O4 C16 C13 113.0(7) 75_545 . ?
C13 C16 Na1 168.8(6) . . ?
N3 C17 N3 124.0(6) . 47_533 ?
N3 C17 C18 117.7(6) 47_533 . ?
N3 C17 C18 118.3(6) . . ?
C19 C18 C17 122.7(6) . . ?
C19 C18 C23 119.1(7) . . ?
C23 C18 C17 118.2(7) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(7) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.9(8) . . ?
C20 C21 C24 117.2(10) . . ?
C22 C21 C24 123.8(9) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.1(9) . . ?
C23 C22 H22 121.0 . . ?
C18 C23 C22 121.3(9) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O5 C24 Na3 63.0(4) . . ?
O5 C24 C21 110.7(8) . . ?
O6 C24 Na3 62.7(5) . . ?
O6 C24 O5 125.6(8) . . ?
O6 C24 C21 123.2(9) . . ?
C21 C24 Na3 173.2(7) . . ?
C3 C0AA C5 116.6(12) . . ?
C3 C0AA H0AA 121.7 . . ?
C5 C0AA H0AA 121.7 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O3 C16 O4 6.0(10) . . . 75_545 ?
Na1 O3 C16 C13 -172.3(8) . . . . ?
Na2 O3 C16 Na1 -97.2(6) . . . . ?
Na2 O3 C16 O4 -91.2(13) . . . 75_545 ?
Na2 O3 C16 C13 90.5(9) . . . . ?
Na2 O5 C24 Na3 -82.7(6) 28_543 . . . ?
Na2 O5 C24 O6 -88.1(12) 28_543 . . . ?
Na2 O5 C24 C21 100.0(8) 28_543 . . . ?
Na2 O6 C24 Na3 106.0(11) . . . . ?
Na2 O6 C24 O5 111.5(11) . . . . ?
Na2 O6 C24 C21 -77.7(15) . . . . ?
Na3 O2 C8 O1 -93(3) . . . . ?
Na3 O2 C8 C5 90(3) . . . . ?
Na3 O3 C16 Na1 80.3(6) . . . . ?
Na3 O3 C16 O4 86.4(11) . . . 75_545 ?
Na3 O3 C16 C13 -92.0(11) . . . . ?
Na3 O5 C24 O6 -5.5(11) . . . . ?
Na3 O5 C24 C21 -177.3(7) . . . . ?
Na3 O6 C24 O5 5.5(11) . . . . ?
Na3 O6 C24 C21 176.3(8) . . . . ?
Na4 O1 C8 O2 -172.9(12) . . . . ?
Na4 O1 C8 C5 4(3) . . . . ?
N1 C1 C2 C3 -22.6(15) . . . . ?
N1 C1 C2 C3 -167.8(11) 65_554 . . . ?
N1 C1 C2 C7 171.8(9) . . . . ?
N1 C1 C2 C7 26.5(14) 65_554 . . . ?
N2 C9 C10 C11 -5.9(13) . . . . ?
N2 C9 C10 C11 176.6(8) 65_554 . . . ?
N2 C9 C10 C15 172.2(11) . . . . ?
N2 C9 C10 C15 -5.2(13) 65_554 . . . ?
N3 C17 C18 C19 176.6(8) . . . . ?
N3 C17 C18 C19 -3.7(12) 47_533 . . . ?
N3 C17 C18 C23 178.2(8) 47_533 . . . ?
N3 C17 C18 C23 -1.6(12) . . . . ?
C1 N1 C1 N1 -41.9(13) 81_545 . . 65_554 ?
C1 N1 C1 C2 175.9(6) 81_545 . . . ?
C1 C2 C3 C0AA -166.9(13) . . . . ?
C1 C2 C7 C6 160.1(10) . . . . ?
C2 C3 C0AA C5 6(2) . . . . ?
C3 C2 C7 C6 -5.7(19) . . . . ?
C5 C6 C7 C2 7.7(19) . . . . ?
C6 C5 C8 O1 -29.1(18) . . . . ?
C6 C5 C8 O2 148.2(11) . . . . ?
C6 C5 C0AA C3 -4(2) . . . . ?
C7 C2 C3 C0AA -1(2) . . . . ?
C8 C5 C6 C7 177.5(11) . . . . ?
C8 C5 C0AA C3 175.9(13) . . . . ?
C9 N2 C9 N2 -4.8(15) 81_545 . . 65_554 ?
C9 N2 C9 C10 178.1(4) 81_545 . . . ?
C9 C10 C11 C12 173.8(12) . . . . ?
C9 C10 C15 C14 -177.3(11) . . . . ?
C10 C11 C12 C13 6(2) . . . . ?
C11 C10 C15 C14 0.7(19) . . . . ?
C11 C12 C13 C14 -3.6(18) . . . . ?
C11 C12 C13 C16 174.7(11) . . . . ?
C12 C13 C14 C15 0.0(19) . . . . ?
C12 C13 C16 Na1 44(4) . . . . ?
C12 C13 C16 O3 -176.4(10) . . . . ?
C12 C13 C16 O4 5.1(14) . . . 75_545 ?
C13 C14 C15 C10 2(2) . . . . ?
C14 C13 C16 Na1 -138(3) . . . . ?
C14 C13 C16 O3 1.9(15) . . . . ?
C14 C13 C16 O4 -176.7(9) . . . 75_545 ?
C15 C10 C11 C12 -4.6(18) . . . . ?
C16 C13 C14 C15 -178.4(12) . . . . ?
C17 N3 C17 N3 0.7(13) 13_654 . . 47_533 ?
C17 N3 C17 C18 -179.5(4) 13_654 . . . ?
C17 C18 C19 C20 -176.8(10) . . . . ?
C17 C18 C23 C22 178.6(9) . . . . ?
C18 C19 C20 C21 -0.7(18) . . . . ?
C19 C18 C23 C22 0.4(16) . . . . ?
C19 C20 C21 C22 -1.6(17) . . . . ?
C19 C20 C21 C24 174.0(10) . . . . ?
C20 C21 C22 C23 3.1(15) . . . . ?
C20 C21 C24 O5 -179.7(9) . . . . ?
C20 C21 C24 O6 8.2(15) . . . . ?
C21 C22 C23 C18 -2.6(16) . . . . ?
C22 C21 C24 O5 -4.4(12) . . . . ?
C22 C21 C24 O6 -176.4(10) . . . . ?
C23 C18 C19 C20 1.3(16) . . . . ?
C24 C21 C22 C23 -172.1(9) . . . . ?
C0AA C5 C6 C7 -2.5(19) . . . . ?
C0AA C5 C8 O1 151.0(12) . . . . ?
C0AA C5 C8 O2 -31.8(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(2)
2 0.2(2)
