# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_IN0162
_database_code_depnum_ccdc_archive 'CCDC 1410026'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_IN0162              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This structure was treated via Platon's Squeeze
procedure.  Please see platon_squeeze_details for full details.
The lattice solvent toluene molecules that were 
omitted from the model were included in the formula for 
calculation of the intensive properties.
;
_vrf_PLAT043_IN0162              
;
PROBLEM: Check Reported Molecular Weight ................    1590.15      
RESPONSE: This structure was treated via Platon's Squeeze
procedure.  Please see platon_squeeze_details for full details.
The lattice solvent toluene molecules that were 
omitted from the model were included in the formula for 
calculation of the intensive properties.
;
_vrf_PLAT606_IN0162              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        !     
RESPONSE: This structure was treated via Platon's Squeeze
procedure.  Please see platon_squeeze_details for full details.
;
_vrf_PLAT860_IN0162              
;
PROBLEM: Note: Number of Least-Squares Restraints .......         78     
RESPONSE: These are Shelx SIMU restraints.  Please see
refine_special_details for full details.
;
_vrf_RFACR01_IN0162              
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_PLAT084_IN0162              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_RFACG01_IN0162              
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_PLAT041_IN0162              
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: This structure was treated via Platon's Squeeze
procedure.  Please see platon_squeeze_details for full details.
The lattice solvent toluene molecules that were 
omitted from the model were included in the formula for 
calculation of the intensive properties.
;
_vrf_PLAT068_IN0162              
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: This structure was treated via Platon's Squeeze
procedure.  Please see platon_squeeze_details for full details.
The lattice solvent toluene molecules that were 
omitted from the model were included in the formula for 
calculation of the intensive properties.
;
_vrf_PLAT082_IN0162              
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_PLAT213_IN0162              
;
PROBLEM: Atom C60             has ADP max/min Ratio .....        3.5 prolat
RESPONSE: This atom is part of a disordered t-butyl group that was 
refined for occupancy and modeled with similarity restraints. This does
not represent an incorrectly assigned atom-type.
;
_vrf_PLAT220_IN0162              
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        4.9 Ratio 
RESPONSE: This atom is part of a disordered t-butyl group that was 
refined for occupancy and modeled with similarity restraints. This does
not represent an incorrectly assigned atom-type.
;
_vrf_PLAT222_IN0162              
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        5.8 Ratio 
RESPONSE: H-atoms were introduced in calculated positions and refined
on a riding model. This H-atom is like associated with a disordered
t-butyl group.
;
_vrf_PLAT241_IN0162              
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        C79 Check 
RESPONSE: This atom is part of a coordinated THF molecule. It is possible
that the model exhibited some small positional disorder that was not 
modeled. This does not represent an incorrectly assigned atom typ.e
;
_vrf_PLAT242_IN0162              
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C55 Check 
RESPONSE: This is the central atom for a t-butyl group and does not
represent an incorrectly identified atom-type.
;
_vrf_PLAT244_IN0162              
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of         C90 Check 
RESPONSE: This atom is part of a lattice solvent toluene molecule and
does not represent an incorrectly assigned atom-type.
;
_vrf_PLAT250_IN0162              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_PLAT340_IN0162              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0071 Ang.  
RESPONSE: All data out to 53 degrees in 2theta was used in the
refinement. This meant that many weak reflections were included,
which contributed to the high R values. Of the 21429 independent
reflections that were collected, only 13730 (64%) had I>2sigma(I).
Further contributing to the high R values were that this was a
large small molecule structure (104 non-hydrogen atoms in the
asymmetric unit), that exibit multiple disorder sites, some which
were modeled, and others which were treated via Platon's SQUEEZE
routine.
;
_vrf_PLAT410_IN0162              
;
PROBLEM: Short Intra H...H Contact  H9A    ..  H46A    ..       1.99 Ang.  
RESPONSE: H-atoms were introduced in calculated positions and were 
refined on a riding model.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H132 Li4 N4 O7, 3(C7H8)'
_chemical_formula_sum            'C103 H156 Li4 N4 O7'
_chemical_formula_weight         1590.15

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.592(2)
_cell_length_b                   18.655(2)
_cell_length_c                   19.067(2)
_cell_angle_alpha                103.219(7)
_cell_angle_beta                 98.581(7)
_cell_angle_gamma                109.095(8)
_cell_volume                     5265.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    26644
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_process_details   
;
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            43063
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.50
_reflns_number_total             21429
_reflns_number_gt                13730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'FS-PROCESS (Rigaku, 2009)'
_computing_structure_solution    'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1609P)²+12.1369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21429
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1130
_refine_ls_wR_factor_ref         0.3597
_refine_ls_wR_factor_gt          0.3441
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.043 0.488 0.250 406 59 '1 toluene '
2 -0.013 0.512 0.750 407 60 '1 toluene '
_platon_squeeze_details          
;
The Platon Squeeze procedure was applied to recover 119 electrons per 
unit cell in two voids (total volume 813 A3); that is 59.5 electrons 
per formula unit. Disordered lattice solvent toluene  molecules 
(50 electrons per C7H8; 1 molecule per formula unit) were present 
prior to the application of Squeeze, however, a satisfactory 
point atom model could not be achieved.  Note that there are two 
well-ordered toluene molecules associated with each formula unit that 
were not removed using Squeeze. The application of Squeeze gave 
a good improvement in the data statistics and allowed for a 
full anisotropic refinement of the  structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;

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
O1 O 0.26715(17) 0.03411(16) 0.19175(15) 0.0310(6) Uani 1 1 d . . .
O2 O 0.63474(16) -0.17268(15) 0.19891(15) 0.0304(6) Uani 1 1 d . . .
O3 O 0.39627(17) 0.15555(16) 0.30954(16) 0.0335(6) Uani 1 1 d . . .
O4 O 0.74512(16) -0.04554(15) 0.32367(14) 0.0290(6) Uani 1 1 d . . .
O5 O 0.2499(2) 0.2144(2) 0.22135(19) 0.0529(8) Uani 1 1 d U . .
O6 O 0.76700(19) -0.22279(17) 0.29953(17) 0.0382(7) Uani 1 1 d . . .
O7 O 0.87132(19) -0.10161(19) 0.22881(16) 0.0396(7) Uani 1 1 d . . .
N1 N 0.33850(19) -0.05298(18) 0.29231(16) 0.0249(6) Uani 1 1 d . . .
N2 N 0.50386(19) -0.12131(19) 0.28744(17) 0.0273(7) Uani 1 1 d . . .
N3 N 0.5088(2) 0.10037(19) 0.20897(17) 0.0273(7) Uani 1 1 d . . .
N4 N 0.6764(2) 0.03373(18) 0.21340(17) 0.0261(7) Uani 1 1 d . . .
C1 C 0.2047(2) -0.0384(2) 0.1638(2) 0.0269(8) Uani 1 1 d . . .
C2 C 0.1524(2) -0.0691(2) 0.0892(2) 0.0263(8) Uani 1 1 d . . .
C3 C 0.0868(2) -0.1450(2) 0.0668(2) 0.0291(8) Uani 1 1 d . . .
H3 H 0.0515 -0.1640 0.0174 0.035 Uiso 1 1 calc R . .
C4 C 0.0695(2) -0.1950(2) 0.1120(2) 0.0317(9) Uani 1 1 d . . .
C5 C 0.1232(2) -0.1648(2) 0.1842(2) 0.0309(8) Uani 1 1 d . . .
H5 H 0.1144 -0.1972 0.2164 0.037 Uiso 1 1 calc R . .
C6 C 0.1891(2) -0.0890(2) 0.2107(2) 0.0271(8) Uani 1 1 d . . .
C7 C 0.2449(2) -0.0610(2) 0.2888(2) 0.0298(8) Uani 1 1 d . . .
H7A H 0.2441 -0.0088 0.3146 0.036 Uiso 1 1 calc R . .
H7B H 0.2189 -0.0989 0.3155 0.036 Uiso 1 1 calc R . .
C8 C 0.3847(2) -0.0282(2) 0.3715(2) 0.0274(8) Uani 1 1 d . . .
H8A H 0.3548 -0.0692 0.3940 0.033 Uiso 1 1 calc R . .
H8B H 0.3789 0.0218 0.3969 0.033 Uiso 1 1 calc R . .
C9 C 0.4824(2) -0.0152(2) 0.3865(2) 0.0276(8) Uani 1 1 d . . .
H9A H 0.5107 0.0201 0.3583 0.033 Uiso 1 1 calc R . .
H9B H 0.5094 0.0129 0.4400 0.033 Uiso 1 1 calc R . .
C10 C 0.5032(2) -0.0901(2) 0.3667(2) 0.0303(8) Uani 1 1 d . . .
H10A H 0.5617 -0.0790 0.3981 0.036 Uiso 1 1 calc R . .
H10B H 0.4595 -0.1324 0.3798 0.036 Uiso 1 1 calc R . .
C11 C 0.3418(2) -0.1303(2) 0.2532(2) 0.0268(8) Uani 1 1 d . . .
H11A H 0.2943 -0.1559 0.2070 0.032 Uiso 1 1 calc R . .
H11B H 0.3318 -0.1657 0.2852 0.032 Uiso 1 1 calc R . .
C12 C 0.4310(2) -0.1191(2) 0.2341(2) 0.0261(8) Uani 1 1 d . . .
H12A H 0.4201 -0.1605 0.1869 0.031 Uiso 1 1 calc R . .
H12B H 0.4522 -0.0672 0.2239 0.031 Uiso 1 1 calc R . .
C13 C 0.5007(3) -0.2049(2) 0.2773(2) 0.0300(8) Uani 1 1 d . . .
H13A H 0.5558 -0.2021 0.3082 0.036 Uiso 1 1 calc R . .
H13B H 0.4515 -0.2336 0.2966 0.036 Uiso 1 1 calc R . .
C14 C 0.4894(2) -0.2531(2) 0.1990(2) 0.0282(8) Uani 1 1 d . . .
C15 C 0.4107(3) -0.3159(2) 0.1628(2) 0.0343(9) Uani 1 1 d . . .
H15 H 0.3644 -0.3250 0.1876 0.041 Uiso 1 1 calc R . .
C16 C 0.3958(3) -0.3661(2) 0.0925(2) 0.0337(9) Uani 1 1 d . . .
C17 C 0.4677(2) -0.3518(2) 0.0597(2) 0.0300(8) Uani 1 1 d . . .
H17 H 0.4604 -0.3866 0.0122 0.036 Uiso 1 1 calc R . .
C18 C 0.5501(2) -0.2892(2) 0.0929(2) 0.0310(8) Uani 1 1 d . . .
C19 C 0.5618(2) -0.2362(2) 0.1639(2) 0.0253(7) Uani 1 1 d . . .
C20 C 0.1664(3) -0.0185(3) 0.0348(2) 0.0342(9) Uani 1 1 d . . .
C21 C 0.2635(3) 0.0133(3) 0.0315(3) 0.0389(10) Uani 1 1 d . . .
H21A H 0.2998 0.0492 0.0803 0.058 Uiso 1 1 calc R . .
H21B H 0.2699 0.0422 -0.0056 0.058 Uiso 1 1 calc R . .
H21C H 0.2827 -0.0313 0.0177 0.058 Uiso 1 1 calc R . .
C22 C 0.1388(3) 0.0529(3) 0.0604(3) 0.0409(10) Uani 1 1 d . . .
H22A H 0.0775 0.0336 0.0639 0.061 Uiso 1 1 calc R . .
H22B H 0.1447 0.0831 0.0243 0.061 Uiso 1 1 calc R . .
H22C H 0.1768 0.0874 0.1091 0.061 Uiso 1 1 calc R . .
C23 C 0.1115(3) -0.0659(3) -0.0456(2) 0.0428(10) Uani 1 1 d . . .
H23A H 0.1277 -0.1115 -0.0636 0.064 Uiso 1 1 calc R . .
H23B H 0.1232 -0.0315 -0.0778 0.064 Uiso 1 1 calc R . .
H23C H 0.0488 -0.0846 -0.0463 0.064 Uiso 1 1 calc R . .
C24 C 0.0009(3) -0.2800(3) 0.0835(3) 0.0412(10) Uani 1 1 d . . .
C25 C -0.0635(4) -0.2947(3) 0.0113(3) 0.0681(17) Uani 1 1 d . . .
H25A H -0.0871 -0.2525 0.0165 0.102 Uiso 1 1 calc R . .
H25B H -0.1118 -0.3462 -0.0001 0.102 Uiso 1 1 calc R . .
H25C H -0.0332 -0.2949 -0.0290 0.102 Uiso 1 1 calc R . .
C26 C -0.0538(3) -0.2972(3) 0.1409(3) 0.0561(14) Uani 1 1 d . . .
H26A H -0.0803 -0.2574 0.1524 0.084 Uiso 1 1 calc R . .
H26B H -0.0155 -0.2949 0.1864 0.084 Uiso 1 1 calc R . .
H26C H -0.1004 -0.3502 0.1203 0.084 Uiso 1 1 calc R . .
C27 C 0.0485(4) -0.3388(3) 0.0711(4) 0.0655(16) Uani 1 1 d . . .
H27A H 0.0053 -0.3933 0.0559 0.098 Uiso 1 1 calc R . .
H27B H 0.0905 -0.3293 0.1174 0.098 Uiso 1 1 calc R . .
H27C H 0.0800 -0.3309 0.0322 0.098 Uiso 1 1 calc R . .
C28 C 0.3059(3) -0.4349(2) 0.0544(3) 0.0409(10) Uani 1 1 d . . .
C29 C 0.2323(3) -0.4007(4) 0.0506(4) 0.0699(18) Uani 1 1 d . . .
H29A H 0.2453 -0.3603 0.0245 0.105 Uiso 1 1 calc R . .
H29B H 0.2295 -0.3765 0.1011 0.105 Uiso 1 1 calc R . .
H29C H 0.1757 -0.4435 0.0239 0.105 Uiso 1 1 calc R . .
C30 C 0.3019(3) -0.4805(3) -0.0251(3) 0.0566(14) Uani 1 1 d . . .
H30A H 0.3170 -0.4432 -0.0542 0.085 Uiso 1 1 calc R . .
H30B H 0.2423 -0.5201 -0.0482 0.085 Uiso 1 1 calc R . .
H30C H 0.3437 -0.5073 -0.0234 0.085 Uiso 1 1 calc R . .
C31 C 0.2887(4) -0.4942(3) 0.0999(3) 0.0611(15) Uani 1 1 d . . .
H31A H 0.2334 -0.5392 0.0744 0.092 Uiso 1 1 calc R . .
H31B H 0.2847 -0.4678 0.1493 0.092 Uiso 1 1 calc R . .
H31C H 0.3371 -0.5133 0.1050 0.092 Uiso 1 1 calc R . .
C32 C 0.6255(3) -0.2802(2) 0.0531(2) 0.0349(9) Uani 1 1 d . . .
C33 C 0.5975(3) -0.3422(3) -0.0245(3) 0.0460(11) Uani 1 1 d . . .
H33A H 0.5760 -0.3959 -0.0194 0.069 Uiso 1 1 calc R . .
H33B H 0.6482 -0.3350 -0.0466 0.069 Uiso 1 1 calc R . .
H33C H 0.5506 -0.3350 -0.0566 0.069 Uiso 1 1 calc R . .
C34 C 0.7019(3) -0.2922(3) 0.1002(3) 0.0425(11) Uani 1 1 d . . .
H34A H 0.7220 -0.2531 0.1496 0.064 Uiso 1 1 calc R . .
H34B H 0.7506 -0.2850 0.0757 0.064 Uiso 1 1 calc R . .
H34C H 0.6813 -0.3459 0.1053 0.064 Uiso 1 1 calc R . .
C35 C 0.6584(3) -0.1972(3) 0.0411(3) 0.0422(10) Uani 1 1 d . . .
H35A H 0.6097 -0.1902 0.0111 0.063 Uiso 1 1 calc R . .
H35B H 0.7057 -0.1927 0.0151 0.063 Uiso 1 1 calc R . .
H35C H 0.6806 -0.1561 0.0893 0.063 Uiso 1 1 calc R . .
C36 C 0.4688(2) 0.2206(2) 0.3377(2) 0.0281(8) Uani 1 1 d . . .
C37 C 0.4868(3) 0.2762(2) 0.4101(2) 0.0319(8) Uani 1 1 d . . .
C38 C 0.5675(3) 0.3403(2) 0.4352(2) 0.0335(9) Uani 1 1 d . . .
H38 H 0.5792 0.3765 0.4829 0.040 Uiso 1 1 calc R . .
C39 C 0.6327(3) 0.3554(2) 0.3954(3) 0.0399(10) Uani 1 1 d . A .
C40 C 0.6128(3) 0.3026(2) 0.3256(3) 0.0368(9) Uani 1 1 d . . .
H40 H 0.6545 0.3116 0.2962 0.044 Uiso 1 1 calc R . .
C41 C 0.5335(3) 0.2362(2) 0.2960(2) 0.0298(8) Uani 1 1 d . . .
C42 C 0.5157(3) 0.1851(2) 0.2182(2) 0.0307(8) Uani 1 1 d . . .
H42A H 0.5632 0.2107 0.1957 0.037 Uiso 1 1 calc R . .
H42B H 0.4601 0.1837 0.1895 0.037 Uiso 1 1 calc R . .
C43 C 0.5099(3) 0.0660(3) 0.1304(2) 0.0335(9) Uani 1 1 d . . .
H43A H 0.5513 0.1081 0.1154 0.040 Uiso 1 1 calc R . .
H43B H 0.4507 0.0513 0.0987 0.040 Uiso 1 1 calc R . .
C44 C 0.5356(3) -0.0069(2) 0.1137(2) 0.0323(9) Uani 1 1 d . . .
H44A H 0.5063 -0.0428 0.1411 0.039 Uiso 1 1 calc R . .
H44B H 0.5117 -0.0355 0.0600 0.039 Uiso 1 1 calc R . .
C45 C 0.6334(3) 0.0086(2) 0.1329(2) 0.0288(8) Uani 1 1 d . . .
H45A H 0.6417 -0.0405 0.1085 0.035 Uiso 1 1 calc R . .
H45B H 0.6641 0.0503 0.1114 0.035 Uiso 1 1 calc R . .
C46 C 0.5781(2) 0.0959(2) 0.2643(2) 0.0287(8) Uani 1 1 d . . .
H46A H 0.5555 0.0426 0.2713 0.034 Uiso 1 1 calc R . .
H46B H 0.5853 0.1349 0.3121 0.034 Uiso 1 1 calc R . .
C47 C 0.6701(2) 0.1100(2) 0.2507(2) 0.0268(8) Uani 1 1 d . . .
H47A H 0.6823 0.1460 0.2194 0.032 Uiso 1 1 calc R . .
H47B H 0.7147 0.1358 0.2987 0.032 Uiso 1 1 calc R . .
C48 C 0.7707(2) 0.0438(2) 0.2207(2) 0.0284(8) Uani 1 1 d . . .
H48A H 0.7972 0.0810 0.1934 0.034 Uiso 1 1 calc R . .
H48B H 0.7735 -0.0082 0.1970 0.034 Uiso 1 1 calc R . .
C49 C 0.8245(2) 0.0746(2) 0.3000(2) 0.0260(8) Uani 1 1 d . . .
C50 C 0.8915(2) 0.1496(2) 0.3242(2) 0.0317(8) Uani 1 1 d . . .
H50 H 0.9020 0.1795 0.2900 0.038 Uiso 1 1 calc R . .
C51 C 0.9437(2) 0.1825(2) 0.3968(2) 0.0325(9) Uani 1 1 d . B .
C52 C 0.9246(2) 0.1360(2) 0.4448(2) 0.0324(9) Uani 1 1 d . . .
H52 H 0.9589 0.1573 0.4947 0.039 Uiso 1 1 calc R . .
C53 C 0.8588(2) 0.0606(2) 0.4242(2) 0.0281(8) Uani 1 1 d . . .
C54 C 0.8074(2) 0.0272(2) 0.3490(2) 0.0264(8) Uani 1 1 d . . .
C55 C 0.4197(3) 0.2647(3) 0.4591(2) 0.0403(10) Uani 1 1 d . . .
C56 C 0.4085(4) 0.1865(3) 0.4794(3) 0.0648(16) Uani 1 1 d . . .
H56A H 0.4658 0.1891 0.5044 0.097 Uiso 1 1 calc R . .
H56B H 0.3839 0.1414 0.4340 0.097 Uiso 1 1 calc R . .
H56C H 0.3686 0.1797 0.5126 0.097 Uiso 1 1 calc R . .
C57 C 0.3321(4) 0.2613(5) 0.4190(4) 0.085(2) Uani 1 1 d . . .
H57A H 0.2946 0.2638 0.4539 0.127 Uiso 1 1 calc R . .
H57B H 0.3036 0.2116 0.3783 0.127 Uiso 1 1 calc R . .
H57C H 0.3416 0.3065 0.3989 0.127 Uiso 1 1 calc R . .
C58 C 0.4504(4) 0.3316(3) 0.5311(3) 0.0664(17) Uani 1 1 d . . .
H58A H 0.4632 0.3824 0.5201 0.100 Uiso 1 1 calc R . .
H58B H 0.5037 0.3317 0.5613 0.100 Uiso 1 1 calc R . .
H58C H 0.4042 0.3239 0.5583 0.100 Uiso 1 1 calc R . .
C59 C 0.7213(3) 0.4263(3) 0.4274(3) 0.0575(14) Uani 1 1 d U . .
C60 C 0.7329(8) 0.4742(8) 0.5079(7) 0.103(6) Uani 0.647(14) 1 d PU A 1
H60A H 0.7275 0.4391 0.5396 0.155 Uiso 0.647(14) 1 calc PR A 1
H60B H 0.6875 0.4970 0.5099 0.155 Uiso 0.647(14) 1 calc PR A 1
H60C H 0.7911 0.5171 0.5255 0.155 Uiso 0.647(14) 1 calc PR A 1
C61 C 0.7386(11) 0.4768(9) 0.3784(10) 0.092(7) Uani 0.647(14) 1 d PU A 1
H61A H 0.7976 0.5182 0.3985 0.138 Uiso 0.647(14) 1 calc PR A 1
H61B H 0.6949 0.5015 0.3751 0.138 Uiso 0.647(14) 1 calc PR A 1
H61C H 0.7348 0.4443 0.3288 0.138 Uiso 0.647(14) 1 calc PR A 1
C62 C 0.7985(5) 0.3922(6) 0.4347(7) 0.075(4) Uani 0.647(14) 1 d P A 1
H62A H 0.8553 0.4364 0.4569 0.112 Uiso 0.647(14) 1 calc PR A 1
H62B H 0.7988 0.3623 0.3854 0.112 Uiso 0.647(14) 1 calc PR A 1
H62C H 0.7885 0.3571 0.4664 0.112 Uiso 0.647(14) 1 calc PR A 1
C63 C 0.6877(13) 0.5065(8) 0.4500(11) 0.069(6) Uani 0.353(14) 1 d P A 2
H63A H 0.6518 0.4993 0.4861 0.103 Uiso 0.353(14) 1 calc PR A 2
H63B H 0.6530 0.5091 0.4050 0.103 Uiso 0.353(14) 1 calc PR A 2
H63C H 0.7395 0.5559 0.4715 0.103 Uiso 0.353(14) 1 calc PR A 2
C64 C 0.767(2) 0.445(2) 0.364(2) 0.120(14) Uani 0.353(14) 1 d PU A 2
H64A H 0.8126 0.4990 0.3827 0.179 Uiso 0.353(14) 1 calc PR A 2
H64B H 0.7232 0.4426 0.3219 0.179 Uiso 0.353(14) 1 calc PR A 2
H64C H 0.7937 0.4067 0.3483 0.179 Uiso 0.353(14) 1 calc PR A 2
C65 C 0.7699(14) 0.4241(14) 0.4922(14) 0.087(8) Uani 0.353(14) 1 d PU A 2
H65A H 0.8104 0.4780 0.5211 0.130 Uiso 0.353(14) 1 calc PR A 2
H65B H 0.8036 0.3906 0.4797 0.130 Uiso 0.353(14) 1 calc PR A 2
H65C H 0.7301 0.4020 0.5217 0.130 Uiso 0.353(14) 1 calc PR A 2
C66 C 1.0193(3) 0.2647(3) 0.4239(3) 0.0468(11) Uani 1 1 d U . .
C67 C 1.0068(5) 0.3172(4) 0.4896(5) 0.065(3) Uani 0.761(10) 1 d PU B 3
H67A H 1.0571 0.3679 0.5076 0.097 Uiso 0.761(10) 1 calc PR B 3
H67B H 1.0021 0.2915 0.5290 0.097 Uiso 0.761(10) 1 calc PR B 3
H67C H 0.9528 0.3267 0.4752 0.097 Uiso 0.761(10) 1 calc PR B 3
C68 C 1.0279(5) 0.3051(4) 0.3609(5) 0.060(2) Uani 0.761(10) 1 d PU B 3
H68A H 1.0852 0.3490 0.3746 0.089 Uiso 0.761(10) 1 calc PR B 3
H68B H 0.9811 0.3258 0.3538 0.089 Uiso 0.761(10) 1 calc PR B 3
H68C H 1.0229 0.2661 0.3146 0.089 Uiso 0.761(10) 1 calc PR B 3
C69 C 1.1073(4) 0.2520(4) 0.4447(4) 0.052(2) Uani 0.761(10) 1 d PU B 3
H69A H 1.1149 0.2174 0.4011 0.078 Uiso 0.761(10) 1 calc PR B 3
H69B H 1.1057 0.2272 0.4848 0.078 Uiso 0.761(10) 1 calc PR B 3
H69C H 1.1566 0.3034 0.4611 0.078 Uiso 0.761(10) 1 calc PR B 3
C70 C 0.966(2) 0.3274(13) 0.4270(19) 0.089(11) Uani 0.239(10) 1 d P B 4
H70A H 0.9193 0.3123 0.4528 0.133 Uiso 0.239(10) 1 calc PR B 4
H70B H 0.9406 0.3249 0.3764 0.133 Uiso 0.239(10) 1 calc PR B 4
H70C H 1.0076 0.3816 0.4538 0.133 Uiso 0.239(10) 1 calc PR B 4
C71 C 1.076(2) 0.277(2) 0.3813(19) 0.089(11) Uani 0.239(10) 1 d PU B 4
H71A H 1.1088 0.3347 0.3930 0.133 Uiso 0.239(10) 1 calc PR B 4
H71B H 1.0441 0.2559 0.3289 0.133 Uiso 0.239(10) 1 calc PR B 4
H71C H 1.1173 0.2513 0.3908 0.133 Uiso 0.239(10) 1 calc PR B 4
C72 C 1.0636(19) 0.2877(17) 0.5106(16) 0.082(10) Uani 0.239(10) 1 d P B 4
H72A H 1.0857 0.2472 0.5198 0.123 Uiso 0.239(10) 1 calc PR B 4
H72B H 1.0198 0.2908 0.5391 0.123 Uiso 0.239(10) 1 calc PR B 4
H72C H 1.1126 0.3394 0.5259 0.123 Uiso 0.239(10) 1 calc PR B 4
C73 C 0.8386(2) 0.0155(2) 0.4827(2) 0.0308(8) Uani 1 1 d . . .
C74 C 0.8962(3) 0.0647(3) 0.5616(2) 0.0389(10) Uani 1 1 d . . .
H74A H 0.8831 0.0329 0.5959 0.058 Uiso 1 1 calc R . .
H74B H 0.8837 0.1128 0.5780 0.058 Uiso 1 1 calc R . .
H74C H 0.9585 0.0795 0.5609 0.058 Uiso 1 1 calc R . .
C75 C 0.7419(3) -0.0031(3) 0.4867(2) 0.0386(10) Uani 1 1 d . . .
H75A H 0.7029 -0.0380 0.4385 0.058 Uiso 1 1 calc R . .
H75B H 0.7314 0.0465 0.4992 0.058 Uiso 1 1 calc R . .
H75C H 0.7301 -0.0296 0.5250 0.058 Uiso 1 1 calc R . .
C76 C 0.8537(3) -0.0627(3) 0.4625(2) 0.0413(10) Uani 1 1 d . . .
H76A H 0.9159 -0.0513 0.4637 0.062 Uiso 1 1 calc R . .
H76B H 0.8178 -0.0952 0.4125 0.062 Uiso 1 1 calc R . .
H76C H 0.8369 -0.0915 0.4983 0.062 Uiso 1 1 calc R . .
C77 C 0.2880(4) 0.2617(4) 0.1762(4) 0.0644(14) Uani 1 1 d U . .
H77A H 0.2887 0.2272 0.1286 0.077 Uiso 1 1 calc R . .
H77B H 0.3492 0.2979 0.2022 0.077 Uiso 1 1 calc R . .
C78 C 0.2321(5) 0.3085(4) 0.1626(4) 0.0812(17) Uani 1 1 d U . .
H78A H 0.2221 0.3093 0.1103 0.097 Uiso 1 1 calc R . .
H78B H 0.2597 0.3638 0.1957 0.097 Uiso 1 1 calc R . .
C79 C 0.1467(5) 0.2641(6) 0.1800(5) 0.099(2) Uani 1 1 d U . .
H79A H 0.1198 0.3014 0.2019 0.119 Uiso 1 1 calc R . .
H79B H 0.1042 0.2244 0.1345 0.119 Uiso 1 1 calc R . .
C80 C 0.1711(4) 0.2256(4) 0.2327(4) 0.0701(15) Uani 1 1 d U . .
H80A H 0.1811 0.2590 0.2840 0.084 Uiso 1 1 calc R . .
H80B H 0.1235 0.1737 0.2248 0.084 Uiso 1 1 calc R . .
C81 C 0.6946(3) -0.2694(3) 0.3246(3) 0.0473(11) Uani 1 1 d . . .
H81A H 0.6402 -0.2944 0.2841 0.057 Uiso 1 1 calc R . .
H81B H 0.6837 -0.2354 0.3673 0.057 Uiso 1 1 calc R . .
C82 C 0.7220(3) -0.3331(3) 0.3477(3) 0.0525(12) Uani 1 1 d . . .
H82A H 0.7470 -0.3167 0.4019 0.063 Uiso 1 1 calc R . .
H82B H 0.6716 -0.3845 0.3331 0.063 Uiso 1 1 calc R . .
C83 C 0.7912(4) -0.3388(3) 0.3051(4) 0.0659(16) Uani 1 1 d . . .
H83A H 0.8333 -0.3573 0.3307 0.079 Uiso 1 1 calc R . .
H83B H 0.7639 -0.3751 0.2539 0.079 Uiso 1 1 calc R . .
C84 C 0.8355(3) -0.2544(3) 0.3046(3) 0.0546(13) Uani 1 1 d . . .
H84A H 0.8822 -0.2233 0.3508 0.066 Uiso 1 1 calc R . .
H84B H 0.8622 -0.2529 0.2616 0.066 Uiso 1 1 calc R . .
C85 C 0.9495(3) -0.0705(3) 0.2880(3) 0.0498(12) Uani 1 1 d . . .
H85A H 0.9773 -0.1101 0.2872 0.060 Uiso 1 1 calc R . .
H85B H 0.9352 -0.0570 0.3367 0.060 Uiso 1 1 calc R . .
C86 C 1.0107(3) 0.0030(3) 0.2756(3) 0.0564(13) Uani 1 1 d . . .
H86A H 1.0067 0.0515 0.3067 0.068 Uiso 1 1 calc R . .
H86B H 1.0723 0.0067 0.2872 0.068 Uiso 1 1 calc R . .
C87 C 0.9792(3) -0.0074(4) 0.1957(3) 0.0711(18) Uani 1 1 d . . .
H87A H 1.0260 -0.0094 0.1694 0.085 Uiso 1 1 calc R . .
H87B H 0.9625 0.0374 0.1891 0.085 Uiso 1 1 calc R . .
C88 C 0.9000(3) -0.0851(3) 0.1650(3) 0.0439(11) Uani 1 1 d . . .
H88A H 0.8530 -0.0795 0.1306 0.053 Uiso 1 1 calc R . .
H88B H 0.9165 -0.1281 0.1381 0.053 Uiso 1 1 calc R . .
C89 C 0.6770(6) 0.1943(4) 0.4724(4) 0.089(2) Uani 1 1 d . . .
H89A H 0.7127 0.1704 0.4460 0.134 Uiso 1 1 calc R . .
H89B H 0.6626 0.2307 0.4477 0.134 Uiso 1 1 calc R . .
H89C H 0.6226 0.1523 0.4720 0.134 Uiso 1 1 calc R . .
C90 C 0.7283(3) 0.2397(3) 0.5520(3) 0.0486(12) Uani 1 1 d . . .
C91 C 0.6927(4) 0.2815(4) 0.6002(4) 0.0689(17) Uani 1 1 d . . .
H91 H 0.6361 0.2819 0.5830 0.083 Uiso 1 1 calc R . .
C92 C 0.7394(6) 0.3227(4) 0.6731(4) 0.087(3) Uani 1 1 d . . .
H92 H 0.7155 0.3519 0.7059 0.105 Uiso 1 1 calc R . .
C93 C 0.8215(6) 0.3206(4) 0.6977(4) 0.088(3) Uani 1 1 d . . .
H93 H 0.8537 0.3480 0.7477 0.106 Uiso 1 1 calc R . .
C94 C 0.8562(5) 0.2796(4) 0.6506(4) 0.079(2) Uani 1 1 d . . .
H94 H 0.9125 0.2783 0.6675 0.095 Uiso 1 1 calc R . .
C95 C 0.8100(4) 0.2406(3) 0.5796(3) 0.0604(14) Uani 1 1 d . . .
H95 H 0.8352 0.2125 0.5473 0.073 Uiso 1 1 calc R . .
C96 C 0.1477(5) -0.2803(4) -0.1711(4) 0.089(2) Uani 1 1 d . . .
H96A H 0.1471 -0.3198 -0.2153 0.133 Uiso 1 1 calc R . .
H96B H 0.1487 -0.2320 -0.1837 0.133 Uiso 1 1 calc R . .
H96C H 0.0949 -0.3019 -0.1536 0.133 Uiso 1 1 calc R . .
C97 C 0.2284(4) -0.2608(3) -0.1110(3) 0.0547(13) Uani 1 1 d . . .
C98 C 0.2397(4) -0.2138(3) -0.0398(3) 0.0626(15) Uani 1 1 d . . .
H98 H 0.1948 -0.1952 -0.0286 0.075 Uiso 1 1 calc R . .
C99 C 0.3146(5) -0.1932(4) 0.0154(3) 0.0686(16) Uani 1 1 d . . .
H99 H 0.3204 -0.1603 0.0635 0.082 Uiso 1 1 calc R . .
C100 C 0.3809(4) -0.2195(3) 0.0020(3) 0.0633(15) Uani 1 1 d . . .
H100 H 0.4325 -0.2048 0.0400 0.076 Uiso 1 1 calc R . .
C101 C 0.3704(4) -0.2680(4) -0.0681(3) 0.0612(14) Uani 1 1 d . . .
H101 H 0.4150 -0.2875 -0.0783 0.073 Uiso 1 1 calc R . .
C102 C 0.2954(4) -0.2886(3) -0.1242(3) 0.0588(14) Uani 1 1 d . . .
H102 H 0.2895 -0.3219 -0.1721 0.071 Uiso 1 1 calc R . .
Li1 Li 0.2909(5) 0.1350(4) 0.2452(4) 0.0412(17) Uani 1 1 d . . .
Li2 Li 0.3828(4) 0.0529(4) 0.2481(4) 0.0322(14) Uani 1 1 d . . .
Li3 Li 0.6338(4) -0.0744(4) 0.2577(3) 0.0301(14) Uani 1 1 d . . .
Li4 Li 0.7512(4) -0.1374(4) 0.2577(4) 0.0332(14) Uani 1 1 d . . .


_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
O1 C1 1.333(5) . ?
O1 Li1 1.804(8) . ?
O1 Li2 1.932(7) . ?
O2 C19 1.332(4) . ?
O2 Li4 1.899(7) . ?
O2 Li3 1.924(7) . ?
O3 C36 1.328(5) . ?
O3 Li1 1.849(8) . ?
O3 Li2 1.925(7) . ?
O4 C54 1.333(4) . ?
O4 Li3 1.905(7) . ?
O4 Li4 1.922(7) . ?
O5 C80 1.430(6) . ?
O5 C77 1.436(7) . ?
O5 Li1 1.932(8) . ?
O6 C84 1.442(5) . ?
O6 C81 1.452(5) . ?
O6 Li4 2.009(7) . ?
O7 C88 1.432(5) . ?
O7 C85 1.437(5) . ?
O7 Li4 2.085(7) . ?
N1 C8 1.478(4) . ?
N1 C11 1.487(5) . ?
N1 C7 1.500(5) . ?
N1 Li2 2.268(8) . ?
N2 C12 1.478(5) . ?
N2 C10 1.493(5) . ?
N2 C13 1.509(5) . ?
N2 Li3 2.256(7) . ?
N3 C46 1.478(5) . ?
N3 C43 1.494(5) . ?
N3 C42 1.514(5) . ?
N3 Li2 2.295(7) . ?
N4 C47 1.483(5) . ?
N4 C45 1.487(5) . ?
N4 C48 1.495(5) . ?
N4 Li3 2.304(7) . ?
C1 C2 1.429(5) . ?
C1 C6 1.432(5) . ?
C2 C3 1.395(5) . ?
C2 C20 1.548(5) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(6) . ?
C4 C24 1.531(6) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.383(5) . ?
C14 C19 1.443(5) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(6) . ?
C16 C28 1.548(5) . ?
C17 C18 1.411(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.425(5) . ?
C18 C32 1.540(6) . ?
C20 C21 1.542(6) . ?
C20 C22 1.545(6) . ?
C20 C23 1.548(6) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.518(7) . ?
C24 C27 1.545(7) . ?
C24 C26 1.547(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.537(7) . ?
C28 C30 1.539(7) . ?
C28 C29 1.552(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.548(6) . ?
C32 C35 1.549(6) . ?
C32 C33 1.551(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.423(5) . ?
C36 C37 1.444(5) . ?
C37 C38 1.397(6) . ?
C37 C55 1.552(6) . ?
C38 C39 1.402(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(6) . ?
C39 C59 1.541(6) . ?
C40 C41 1.405(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.495(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.533(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.522(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.533(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.508(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.392(5) . ?
C49 C54 1.424(5) . ?
C50 C51 1.396(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(6) . ?
C51 C66 1.542(6) . ?
C52 C53 1.393(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.433(5) . ?
C53 C73 1.556(5) . ?
C55 C57 1.512(8) . ?
C55 C58 1.514(6) . ?
C55 C56 1.553(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C65 1.39(2) . ?
C59 C61 1.465(15) . ?
C59 C60 1.537(12) . ?
C59 C64 1.56(3) . ?
C59 C62 1.609(12) . ?
C59 C63 1.747(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.33(3) . ?
C66 C67 1.491(9) . ?
C66 C68 1.559(9) . ?
C66 C69 1.562(8) . ?
C66 C72 1.60(3) . ?
C66 C70 1.68(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C76 1.532(6) . ?
C73 C74 1.544(5) . ?
C73 C75 1.545(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.501(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.517(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.445(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.531(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.518(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.507(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.509(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.480(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.519(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.517(8) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C95 1.372(8) . ?
C90 C91 1.393(8) . ?
C91 C92 1.388(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.390(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.361(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.350(9) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.507(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.385(8) . ?
C97 C102 1.403(8) . ?
C98 C99 1.382(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.379(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.382(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.394(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
Li1 Li2 2.495(10) . ?
Li3 Li4 2.583(9) . ?

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
C1 O1 Li1 144.3(3) . . ?
C1 O1 Li2 122.2(3) . . ?
Li1 O1 Li2 83.7(3) . . ?
C19 O2 Li4 144.4(3) . . ?
C19 O2 Li3 123.1(3) . . ?
Li4 O2 Li3 85.0(3) . . ?
C36 O3 Li1 131.8(3) . . ?
C36 O3 Li2 128.5(3) . . ?
Li1 O3 Li2 82.7(3) . . ?
C54 O4 Li3 125.3(3) . . ?
C54 O4 Li4 126.6(3) . . ?
Li3 O4 Li4 84.9(3) . . ?
C80 O5 C77 109.5(4) . . ?
C80 O5 Li1 127.0(4) . . ?
C77 O5 Li1 122.6(4) . . ?
C84 O6 C81 109.4(3) . . ?
C84 O6 Li4 132.6(3) . . ?
C81 O6 Li4 117.8(3) . . ?
C88 O7 C85 105.8(3) . . ?
C88 O7 Li4 135.9(3) . . ?
C85 O7 Li4 117.0(3) . . ?
C8 N1 C11 109.8(3) . . ?
C8 N1 C7 107.7(3) . . ?
C11 N1 C7 110.2(3) . . ?
C8 N1 Li2 108.5(3) . . ?
C11 N1 Li2 120.7(3) . . ?
C7 N1 Li2 98.9(3) . . ?
C12 N2 C10 113.5(3) . . ?
C12 N2 C13 111.7(3) . . ?
C10 N2 C13 105.9(3) . . ?
C12 N2 Li3 111.9(3) . . ?
C10 N2 Li3 116.3(3) . . ?
C13 N2 Li3 96.1(3) . . ?
C46 N3 C43 113.6(3) . . ?
C46 N3 C42 111.8(3) . . ?
C43 N3 C42 107.2(3) . . ?
C46 N3 Li2 104.3(3) . . ?
C43 N3 Li2 119.5(3) . . ?
C42 N3 Li2 99.8(3) . . ?
C47 N4 C45 109.7(3) . . ?
C47 N4 C48 110.0(3) . . ?
C45 N4 C48 107.8(3) . . ?
C47 N4 Li3 121.7(3) . . ?
C45 N4 Li3 109.0(3) . . ?
C48 N4 Li3 97.4(3) . . ?
O1 C1 C2 123.6(3) . . ?
O1 C1 C6 118.6(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C20 120.6(3) . . ?
C1 C2 C20 120.8(3) . . ?
C2 C3 C4 124.6(4) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C24 121.2(4) . . ?
C3 C4 C24 122.8(4) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C7 119.6(3) . . ?
C1 C6 C7 119.9(3) . . ?
N1 C7 C6 113.3(3) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 115.4(3) . . ?
N1 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C8 115.8(3) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C9 116.2(3) . . ?
N2 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C12 111.3(3) . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C12 C11 120.0(3) . . ?
N2 C12 H12A 107.3 . . ?
C11 C12 H12A 107.3 . . ?
N2 C12 H12B 107.3 . . ?
C11 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
C14 C13 N2 116.1(3) . . ?
C14 C13 H13A 108.3 . . ?
N2 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C19 120.6(4) . . ?
C15 C14 C13 119.4(3) . . ?
C19 C14 C13 119.9(3) . . ?
C16 C15 C14 123.6(4) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 115.7(3) . . ?
C15 C16 C28 121.2(4) . . ?
C17 C16 C28 123.0(4) . . ?
C16 C17 C18 124.2(4) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 C32 120.0(4) . . ?
C19 C18 C32 121.4(3) . . ?
O2 C19 C18 124.1(3) . . ?
O2 C19 C14 118.8(3) . . ?
C18 C19 C14 117.2(3) . . ?
C21 C20 C22 108.6(4) . . ?
C21 C20 C2 111.2(3) . . ?
C22 C20 C2 109.8(3) . . ?
C21 C20 C23 107.0(4) . . ?
C22 C20 C23 107.4(3) . . ?
C2 C20 C23 112.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C4 112.5(4) . . ?
C25 C24 C27 109.1(5) . . ?
C4 C24 C27 109.0(4) . . ?
C25 C24 C26 107.0(4) . . ?
C4 C24 C26 110.4(4) . . ?
C27 C24 C26 108.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C30 107.9(4) . . ?
C31 C28 C16 109.4(4) . . ?
C30 C28 C16 112.7(4) . . ?
C31 C28 C29 109.4(5) . . ?
C30 C28 C29 108.2(4) . . ?
C16 C28 C29 109.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C34 109.4(3) . . ?
C18 C32 C35 110.5(3) . . ?
C34 C32 C35 110.0(4) . . ?
C18 C32 C33 112.8(3) . . ?
C34 C32 C33 107.2(4) . . ?
C35 C32 C33 106.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C41 119.1(3) . . ?
O3 C36 C37 123.2(3) . . ?
C41 C36 C37 117.7(3) . . ?
C38 C37 C36 117.8(4) . . ?
C38 C37 C55 120.8(4) . . ?
C36 C37 C55 121.4(3) . . ?
C37 C38 C39 125.0(4) . . ?
C37 C38 H38 117.5 . . ?
C39 C38 H38 117.5 . . ?
C40 C39 C38 115.9(4) . . ?
C40 C39 C59 121.8(4) . . ?
C38 C39 C59 122.3(4) . . ?
C39 C40 C41 122.9(4) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C36 120.5(4) . . ?
C40 C41 C42 118.9(4) . . ?
C36 C41 C42 120.4(3) . . ?
C41 C42 N3 116.3(3) . . ?
C41 C42 H42A 108.2 . . ?
N3 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
N3 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
N3 C43 C44 117.0(3) . . ?
N3 C43 H43A 108.0 . . ?
C44 C43 H43A 108.0 . . ?
N3 C43 H43B 108.0 . . ?
C44 C43 H43B 108.0 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 116.8(3) . . ?
C45 C44 H44A 108.1 . . ?
C43 C44 H44A 108.1 . . ?
C45 C44 H44B 108.1 . . ?
C43 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
N4 C45 C44 115.8(3) . . ?
N4 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
N4 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
N3 C46 C47 120.1(3) . . ?
N3 C46 H46A 107.3 . . ?
C47 C46 H46A 107.3 . . ?
N3 C46 H46B 107.3 . . ?
C47 C46 H46B 107.3 . . ?
H46A C46 H46B 106.9 . . ?
N4 C47 C46 110.5(3) . . ?
N4 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
N4 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
N4 C48 C49 113.9(3) . . ?
N4 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
N4 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C54 120.6(3) . . ?
C50 C49 C48 119.1(3) . . ?
C54 C49 C48 120.3(3) . . ?
C49 C50 C51 122.5(4) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C52 116.2(4) . . ?
C50 C51 C66 123.0(4) . . ?
C52 C51 C66 120.7(4) . . ?
C53 C52 C51 124.2(4) . . ?
C53 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C52 C53 C54 118.6(3) . . ?
C52 C53 C73 120.6(3) . . ?
C54 C53 C73 120.7(3) . . ?
O4 C54 C49 119.4(3) . . ?
O4 C54 C53 122.8(3) . . ?
C49 C54 C53 117.8(3) . . ?
C57 C55 C58 107.0(5) . . ?
C57 C55 C37 111.1(4) . . ?
C58 C55 C37 112.4(4) . . ?
C57 C55 C56 110.4(5) . . ?
C58 C55 C56 107.6(4) . . ?
C37 C55 C56 108.3(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C59 C61 134.4(10) . . ?
C65 C59 C60 51.6(12) . . ?
C61 C59 C60 112.5(10) . . ?
C65 C59 C39 113.2(9) . . ?
C61 C59 C39 112.1(7) . . ?
C60 C59 C39 113.5(5) . . ?
C65 C59 C64 120.0(19) . . ?
C61 C59 C64 33.8(15) . . ?
C60 C59 C64 133.3(12) . . ?
C39 C59 C64 110.9(11) . . ?
C65 C59 C62 52.9(13) . . ?
C61 C59 C62 107.1(9) . . ?
C60 C59 C62 102.7(9) . . ?
C39 C59 C62 108.3(5) . . ?
C64 C59 C62 75.9(17) . . ?
C65 C59 C63 108.0(14) . . ?
C61 C59 C63 66.8(10) . . ?
C60 C59 C63 57.1(9) . . ?
C39 C59 C63 102.0(7) . . ?
C64 C59 C63 100.3(17) . . ?
C62 C59 C63 148.8(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 132.9(15) . . ?
C71 C66 C51 115.8(14) . . ?
C67 C66 C51 110.8(4) . . ?
C71 C66 C68 46.1(18) . . ?
C67 C66 C68 110.1(6) . . ?
C51 C66 C68 111.5(4) . . ?
C71 C66 C69 60.9(18) . . ?
C67 C66 C69 110.3(5) . . ?
C51 C66 C69 108.0(4) . . ?
C68 C66 C69 106.1(5) . . ?
C71 C66 C72 114.7(19) . . ?
C67 C66 C72 49.4(14) . . ?
C51 C66 C72 111.2(10) . . ?
C68 C66 C72 137.1(10) . . ?
C69 C66 C72 63.3(14) . . ?
C71 C66 C70 111(2) . . ?
C67 C66 C70 50.6(12) . . ?
C51 C66 C70 102.9(11) . . ?
C68 C66 C70 67.5(12) . . ?
C69 C66 C70 148.4(12) . . ?
C72 C66 C70 99.4(18) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
C76 C73 C74 107.6(3) . . ?
C76 C73 C75 108.8(4) . . ?
C74 C73 C75 106.9(3) . . ?
C76 C73 C53 111.1(3) . . ?
C74 C73 C53 112.5(3) . . ?
C75 C73 C53 109.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O5 C77 C78 106.8(5) . . ?
O5 C77 H77A 110.4 . . ?
C78 C77 H77A 110.4 . . ?
O5 C77 H77B 110.4 . . ?
C78 C77 H77B 110.4 . . ?
H77A C77 H77B 108.6 . . ?
C77 C78 C79 103.6(5) . . ?
C77 C78 H78A 111.0 . . ?
C79 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C79 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C80 C79 C78 105.0(6) . . ?
C80 C79 H79A 110.7 . . ?
C78 C79 H79A 110.7 . . ?
C80 C79 H79B 110.7 . . ?
C78 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
O5 C80 C79 107.7(5) . . ?
O5 C80 H80A 110.2 . . ?
C79 C80 H80A 110.2 . . ?
O5 C80 H80B 110.2 . . ?
C79 C80 H80B 110.2 . . ?
H80A C80 H80B 108.5 . . ?
O6 C81 C82 106.3(4) . . ?
O6 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O6 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 103.0(4) . . ?
C83 C82 H82A 111.2 . . ?
C81 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?
C84 C83 C82 102.7(4) . . ?
C84 C83 H83A 111.2 . . ?
C82 C83 H83A 111.2 . . ?
C84 C83 H83B 111.2 . . ?
C82 C83 H83B 111.2 . . ?
H83A C83 H83B 109.1 . . ?
O6 C84 C83 105.5(4) . . ?
O6 C84 H84A 110.6 . . ?
C83 C84 H84A 110.6 . . ?
O6 C84 H84B 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
O7 C85 C86 106.6(4) . . ?
O7 C85 H85A 110.4 . . ?
C86 C85 H85A 110.4 . . ?
O7 C85 H85B 110.4 . . ?
C86 C85 H85B 110.4 . . ?
H85A C85 H85B 108.6 . . ?
C87 C86 C85 104.1(4) . . ?
C87 C86 H86A 110.9 . . ?
C85 C86 H86A 110.9 . . ?
C87 C86 H86B 110.9 . . ?
C85 C86 H86B 110.9 . . ?
H86A C86 H86B 109.0 . . ?
C86 C87 C88 106.8(4) . . ?
C86 C87 H87A 110.4 . . ?
C88 C87 H87A 110.4 . . ?
C86 C87 H87B 110.4 . . ?
C88 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
O7 C88 C87 105.0(4) . . ?
O7 C88 H88A 110.7 . . ?
C87 C88 H88A 110.7 . . ?
O7 C88 H88B 110.7 . . ?
C87 C88 H88B 110.7 . . ?
H88A C88 H88B 108.8 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C90 C91 117.5(5) . . ?
C95 C90 C89 122.1(6) . . ?
C91 C90 C89 120.4(6) . . ?
C92 C91 C90 120.3(6) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C91 C92 C93 119.1(7) . . ?
C91 C92 H92 120.4 . . ?
C93 C92 H92 120.4 . . ?
C94 C93 C92 120.5(6) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C93 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C90 123.1(6) . . ?
C94 C95 H95 118.4 . . ?
C90 C95 H95 118.4 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 117.0(5) . . ?
C98 C97 C96 121.0(6) . . ?
C102 C97 C96 122.0(6) . . ?
C99 C98 C97 121.8(6) . . ?
C99 C98 H98 119.1 . . ?
C97 C98 H98 119.1 . . ?
C100 C99 C98 121.1(6) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C99 C100 C101 118.3(5) . . ?
C99 C100 H100 120.9 . . ?
C101 C100 H100 120.9 . . ?
C100 C101 C102 120.9(6) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 120.9(5) . . ?
C101 C102 H102 119.5 . . ?
C97 C102 H102 119.5 . . ?
O1 Li1 O3 100.0(4) . . ?
O1 Li1 O5 130.5(4) . . ?
O3 Li1 O5 125.5(4) . . ?
O1 Li1 Li2 50.3(2) . . ?
O3 Li1 Li2 50.0(2) . . ?
O5 Li1 Li2 158.3(5) . . ?
O3 Li2 O1 93.0(3) . . ?
O3 Li2 N1 118.7(3) . . ?
O1 Li2 N1 95.5(3) . . ?
O3 Li2 N3 94.3(3) . . ?
O1 Li2 N3 123.4(3) . . ?
N1 Li2 N3 128.0(3) . . ?
O3 Li2 Li1 47.3(2) . . ?
O1 Li2 Li1 46.0(2) . . ?
N1 Li2 Li1 118.6(3) . . ?
N3 Li2 Li1 113.4(3) . . ?
O4 Li3 O2 94.6(3) . . ?
O4 Li3 N2 124.0(3) . . ?
O2 Li3 N2 99.3(3) . . ?
O4 Li3 N4 95.1(3) . . ?
O2 Li3 N4 117.4(3) . . ?
N2 Li3 N4 124.0(3) . . ?
O4 Li3 Li4 47.8(2) . . ?
O2 Li3 Li4 47.1(2) . . ?
N2 Li3 Li4 126.4(3) . . ?
N4 Li3 Li4 109.5(3) . . ?
O2 Li4 O4 94.8(3) . . ?
O2 Li4 O6 110.2(3) . . ?
O4 Li4 O6 118.5(4) . . ?
O2 Li4 O7 130.3(4) . . ?
O4 Li4 O7 107.5(3) . . ?
O6 Li4 O7 97.3(3) . . ?
O2 Li4 Li3 47.9(2) . . ?
O4 Li4 Li3 47.3(2) . . ?
O6 Li4 Li3 132.1(4) . . ?
O7 Li4 Li3 129.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.086
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410027'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_audit_creation_date             2014-09-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H100 N4 Na4 O6'
_chemical_formula_sum            'C66 H100 N4 Na4 O6'
_chemical_formula_weight         1137.45
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.898(4)
_cell_length_b                   13.741(4)
_cell_length_c                   18.695(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.518(4)
_cell_angle_gamma                90
_cell_volume                     3246.7(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    163
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      163
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -70.0000 - 110.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.1689
	          2theta: 20.1592
scan:
	Number of images: 152
	           Slice: -66.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.1689
	          2theta: 20.1592
scan:
	Number of images: 122
	           Slice: -70.0000 - -9.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.1689
	          2theta: 20.1592
scan:
	Number of images: 120
	           Slice: 5.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 30.0000
	             Phi: 90.0000
	             XTD: 50.1689
	          2theta: 20.1592
;
_diffrn_measurement_device       
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn70 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.011647
_diffrn_orient_matrix_UB_12      0.074239
_diffrn_orient_matrix_UB_13      0.024770
_diffrn_orient_matrix_UB_21      -0.024398
_diffrn_orient_matrix_UB_22      0.018225
_diffrn_orient_matrix_UB_23      -0.066095
_diffrn_orient_matrix_UB_31      -0.051380
_diffrn_orient_matrix_UB_32      -0.002538
_diffrn_orient_matrix_UB_33      0.018267
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6254
_reflns_number_total             7155
_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       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+0.6333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C27(H27A,
 H27B), C36(H36A,H36B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C18(H18), C25(H25)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O3 O 0.06634(9) 0.46362(8) 0.43707(5) 0.0442(3) Uani 1 1 d . . . . .
O4 O -0.14421(9) 0.29932(8) 0.54668(6) 0.0462(3) Uani 1 1 d . . . . .
N5 N -0.27945(11) 0.36034(10) 0.39669(7) 0.0446(3) Uani 1 1 d . . . . .
C6 C -0.19019(12) 0.21587(11) 0.52415(8) 0.0424(3) Uani 1 1 d . . . . .
C7 C 0.17299(12) 0.42509(11) 0.34761(8) 0.0430(3) Uani 1 1 d . . . . .
C8 C 0.04152(14) 0.54752(12) 0.24913(9) 0.0472(4) Uani 1 1 d . . . . .
H8 H -0.0027 0.5879 0.2166 0.057 Uiso 1 1 calc R . . . .
C9 C -0.14487(13) 0.12351(12) 0.54806(8) 0.0444(3) Uani 1 1 d . . . . .
N10 N -0.15954(10) 0.49476(10) 0.33893(7) 0.0451(3) Uani 1 1 d . . . . .
C11 C -0.03934(14) 0.11810(13) 0.60346(10) 0.0522(4) Uani 1 1 d . . . . .
C12 C -0.34018(14) 0.12879(13) 0.45135(9) 0.0495(4) Uani 1 1 d . . . . .
H12 H -0.4059 0.1311 0.4200 0.059 Uiso 1 1 calc R . . . .
C13 C -0.33880(13) 0.31038(13) 0.44611(9) 0.0481(4) Uani 1 1 d . . . . .
H13A H -0.4106 0.2985 0.4201 0.058 Uiso 1 1 calc R . . . .
H13B H -0.3424 0.3527 0.4870 0.058 Uiso 1 1 calc R . . . .
C14 C -0.28940(13) 0.21519(12) 0.47459(8) 0.0455(4) Uani 1 1 d . . . . .
C15 C -0.25177(14) 0.53314(13) 0.36319(10) 0.0505(4) Uani 1 1 d . . . . .
C16 C -0.29646(14) 0.03911(12) 0.47315(9) 0.0495(4) Uani 1 1 d . . . . .
C17 C -0.18874(14) 0.43682(14) 0.27175(9) 0.0525(4) Uani 1 1 d . . . . .
H17A H -0.1378 0.4478 0.2408 0.063 Uiso 1 1 calc R . . . .
H17B H -0.2578 0.4569 0.2451 0.063 Uiso 1 1 calc R . . . .
C18 C -0.19867(14) 0.03927(12) 0.52156(8) 0.0468(4) Uani 1 1 d . . . . .
H18 H -0.1679 -0.0203 0.5369 0.056 Uiso 1 1 calc R . . . .
C19 C 0.24979(14) 0.35950(12) 0.39982(9) 0.0497(4) Uani 1 1 d . . . . .
C21 C 0.08444(12) 0.47122(11) 0.37096(8) 0.0409(3) Uani 1 1 d . . . . .
C22 C -0.27344(14) 0.29812(13) 0.33350(9) 0.0514(4) Uani 1 1 d . . . . .
H22A H -0.3422 0.2975 0.3010 0.062 Uiso 1 1 calc R . . . .
H22B H -0.2577 0.2321 0.3506 0.062 Uiso 1 1 calc R . . . .
C23 C -0.19117(15) 0.32966(14) 0.29049(9) 0.0544(4) Uani 1 1 d . . . . .
H23A H -0.1220 0.3117 0.3182 0.065 Uiso 1 1 calc R . . . .
H23B H -0.2027 0.2929 0.2453 0.065 Uiso 1 1 calc R . . . .
C24 C 0.12890(14) 0.50625(13) 0.22788(9) 0.0486(4) Uani 1 1 d . . . . .
C25 C 0.19079(13) 0.44468(12) 0.27777(9) 0.0476(4) Uani 1 1 d . . . . .
H25 H 0.2480 0.4144 0.2637 0.057 Uiso 1 1 calc R . . . .
C26 C 0.01773(13) 0.53053(11) 0.31759(8) 0.0434(3) Uani 1 1 d . . . . .
C27 C -0.33098(13) 0.45329(12) 0.37173(9) 0.0484(4) Uani 1 1 d . . . . .
H27A H -0.3729 0.4746 0.4065 0.058 Uiso 1 1 calc R . . . .
H27B H -0.3787 0.4432 0.3252 0.058 Uiso 1 1 calc R . . . .
C28 C -0.00442(18) 0.01261(15) 0.62234(13) 0.0731(6) Uani 1 1 d . . . . .
H28A H -0.0567 -0.0196 0.6439 0.110 Uiso 1 1 calc GR . . . .
H28B H 0.0621 0.0126 0.6563 0.110 Uiso 1 1 calc GR . . . .
H28C H 0.0031 -0.0210 0.5787 0.110 Uiso 1 1 calc GR . . . .
C29 C -0.35145(17) -0.05465(14) 0.44701(11) 0.0632(5) Uani 1 1 d . . . . .
H29A H -0.3795 -0.0836 0.4859 0.095 Uiso 1 1 calc GR . . . .
H29B H -0.3018 -0.0985 0.4321 0.095 Uiso 1 1 calc GR . . . .
H29C H -0.4081 -0.0417 0.4064 0.095 Uiso 1 1 calc GR . . . .
C30 C 0.15269(17) 0.52345(15) 0.15282(10) 0.0608(5) Uani 1 1 d . . . . .
H30A H 0.1333 0.4668 0.1231 0.091 Uiso 1 1 calc GR . . . .
H30B H 0.2269 0.5360 0.1571 0.091 Uiso 1 1 calc GR . . . .
H30C H 0.1129 0.5785 0.1307 0.091 Uiso 1 1 calc GR . . . .
C31 C 0.04918(15) 0.16736(15) 0.57312(12) 0.0612(5) Uani 1 1 d . . . . .
H31A H 0.0598 0.1332 0.5304 0.092 Uiso 1 1 calc GR . . . .
H31B H 0.1134 0.1662 0.6094 0.092 Uiso 1 1 calc GR . . . .
H31C H 0.0299 0.2336 0.5606 0.092 Uiso 1 1 calc GR . . . .
C32 C 0.31519(15) 0.42486(16) 0.45818(10) 0.0617(5) Uani 1 1 d . . . . .
H32A H 0.3598 0.4663 0.4360 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.3582 0.3852 0.4948 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.2686 0.4640 0.4803 0.093 Uiso 1 1 calc GR . . . .
C33 C -0.05196(17) 0.16861(17) 0.67455(10) 0.0681(6) Uani 1 1 d . . . . .
H33A H -0.0580 0.2376 0.6667 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.0087 0.1550 0.7121 0.102 Uiso 1 1 calc GR . . . .
H33C H -0.1145 0.1448 0.6892 0.102 Uiso 1 1 calc GR . . . .
C34 C 0.18955(17) 0.28295(15) 0.43543(12) 0.0651(5) Uani 1 1 d . . . . .
H34A H 0.1441 0.3150 0.4629 0.098 Uiso 1 1 calc GR . . . .
H34B H 0.2392 0.2427 0.4675 0.098 Uiso 1 1 calc GR . . . .
H34C H 0.1478 0.2433 0.3982 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.32730(17) 0.30520(15) 0.36128(12) 0.0650(5) Uani 1 1 d . . . . .
H35A H 0.2882 0.2676 0.3216 0.097 Uiso 1 1 calc GR . . . .
H35B H 0.3709 0.2627 0.3954 0.097 Uiso 1 1 calc GR . . . .
H35C H 0.3712 0.3514 0.3427 0.097 Uiso 1 1 calc GR . . . .
C36 C -0.08229(13) 0.57209(12) 0.33473(9) 0.0474(4) Uani 1 1 d . . . . .
H36A H -0.0660 0.6065 0.3809 0.057 Uiso 1 1 calc R . . . .
H36B H -0.1126 0.6183 0.2971 0.057 Uiso 1 1 calc R . . . .
Na1 Na -0.09153(5) 0.41366(5) 0.47005(3) 0.04401(17) Uani 1 1 d . . . . .
Na2 Na -0.19994(6) 0.36944(5) 0.63674(4) 0.0579(2) Uani 1 1 d . . . . .
O1 O -0.36109(12) 0.33383(11) 0.65653(10) 0.0752(4) Uani 1 1 d . . . . .
C3 C -0.4128(2) 0.38357(19) 0.70637(18) 0.0899(8) Uani 1 1 d . . . . .
H3A H -0.4541 0.4375 0.6822 0.108 Uiso 1 1 calc R . . . .
H3B H -0.3612 0.4088 0.7471 0.108 Uiso 1 1 calc R . . . .
C5 C -0.4248(2) 0.2540(2) 0.62703(16) 0.0971(9) Uani 1 1 d . . . . .
H5A H -0.3827 0.1950 0.6309 0.116 Uiso 1 1 calc R . . . .
H5B H -0.4551 0.2655 0.5759 0.116 Uiso 1 1 calc R . . . .
C1 C -0.48210(18) 0.31220(18) 0.73204(13) 0.0718(6) Uani 1 1 d . . . . .
H1A H -0.5447 0.3433 0.7429 0.086 Uiso 1 1 calc R . . . .
H1B H -0.4451 0.2787 0.7754 0.086 Uiso 1 1 calc R . . . .
C2 C -0.5103(2) 0.2440(2) 0.66966(16) 0.0887(8) Uani 1 1 d . . . . .
H2A H -0.5784 0.2610 0.6398 0.106 Uiso 1 1 calc R . . . .
H2B H -0.5137 0.1777 0.6869 0.106 Uiso 1 1 calc R . . . .
H15A H -0.2253(16) 0.5694(15) 0.4110(11) 0.058(5) Uiso 1 1 d . . . . .
H15B H -0.2870(17) 0.5828(16) 0.3298(12) 0.066(6) Uiso 1 1 d . . . . .


_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
O3 C21 1.3069(18) . ?
O3 Na1 2.3957(13) 3_566 ?
O3 Na1 2.3450(14) . ?
O4 C6 1.3206(19) . ?
O4 Na1 2.3176(14) . ?
O4 Na2 2.1825(14) . ?
N5 C13 1.481(2) . ?
N5 C22 1.473(2) . ?
N5 C27 1.472(2) . ?
N5 Na1 2.6392(16) . ?
C6 C9 1.431(2) . ?
C6 C14 1.422(2) . ?
C6 Na2 3.0009(18) . ?
C7 C19 1.536(2) . ?
C7 C21 1.448(2) . ?
C7 C25 1.396(2) . ?
C7 Na2 2.8525(19) 3_566 ?
C8 H8 0.9300 . ?
C8 C24 1.389(2) . ?
C8 C26 1.394(2) . ?
C8 Na2 2.8788(19) 3_566 ?
C9 C11 1.539(2) . ?
C9 C18 1.389(2) . ?
N10 C15 1.454(2) . ?
N10 C17 1.471(2) . ?
N10 C36 1.469(2) . ?
N10 Na1 2.6761(16) . ?
C11 C28 1.538(3) . ?
C11 C31 1.530(3) . ?
C11 C33 1.537(3) . ?
C12 H12 0.9300 . ?
C12 C14 1.383(2) . ?
C12 C16 1.382(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.505(2) . ?
C15 C27 1.529(3) . ?
C15 Na1 3.0512(19) . ?
C15 H15A 1.02(2) . ?
C15 H15B 0.97(2) . ?
C16 C18 1.398(2) . ?
C16 C29 1.504(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C23 1.515(3) . ?
C18 H18 0.9300 . ?
C19 C32 1.530(3) . ?
C19 C34 1.536(3) . ?
C19 C35 1.537(3) . ?
C21 C26 1.434(2) . ?
C21 Na2 2.6683(18) 3_566 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.388(2) . ?
C24 C30 1.514(2) . ?
C24 Na2 3.0391(19) 3_566 ?
C25 H25 0.9300 . ?
C25 Na2 3.0027(19) 3_566 ?
C26 C36 1.503(2) . ?
C26 Na2 2.7093(18) 3_566 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Na1 O3 2.3956(13) 3_566 ?
Na1 Na1 3.3769(14) 3_566 ?
Na1 Na2 3.7115(13) . ?
Na2 C7 2.8526(19) 3_566 ?
Na2 C8 2.8788(19) 3_566 ?
Na2 C21 2.6683(18) 3_566 ?
Na2 C24 3.0391(19) 3_566 ?
Na2 C25 3.0028(19) 3_566 ?
Na2 C26 2.7093(19) 3_566 ?
Na2 O1 2.2369(17) . ?
O1 C3 1.424(3) . ?
O1 C5 1.415(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1 1.470(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.491(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.484(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
C21 O3 Na1 126.91(9) . . ?
C21 O3 Na1 127.24(10) . 3_566 ?
Na1 O3 Na1 90.84(4) . 3_566 ?
C6 O4 Na1 124.05(10) . . ?
C6 O4 Na2 115.68(10) . . ?
Na2 O4 Na1 111.09(6) . . ?
C13 N5 Na1 109.88(9) . . ?
C22 N5 C13 110.36(13) . . ?
C22 N5 Na1 112.83(10) . . ?
C27 N5 C13 110.07(13) . . ?
C27 N5 C22 110.00(13) . . ?
C27 N5 Na1 103.51(10) . . ?
O4 C6 C9 122.75(14) . . ?
O4 C6 C14 120.12(14) . . ?
O4 C6 Na2 40.95(7) . . ?
C9 C6 Na2 118.44(10) . . ?
C14 C6 C9 117.13(14) . . ?
C14 C6 Na2 107.66(10) . . ?
C19 C7 Na2 117.75(10) . 3_566 ?
C21 C7 C19 120.85(14) . . ?
C21 C7 Na2 67.86(8) . 3_566 ?
C25 C7 C19 120.11(15) . . ?
C25 C7 C21 118.98(14) . . ?
C25 C7 Na2 82.28(10) . 3_566 ?
C24 C8 H8 118.9 . . ?
C24 C8 C26 122.30(15) . . ?
C24 C8 Na2 82.96(10) . 3_566 ?
C26 C8 H8 118.9 . . ?
C26 C8 Na2 68.89(9) . 3_566 ?
Na2 C8 H8 120.0 3_566 . ?
C6 C9 C11 120.29(14) . . ?
C18 C9 C6 118.93(14) . . ?
C18 C9 C11 120.77(14) . . ?
C15 N10 C17 112.12(13) . . ?
C15 N10 C36 111.11(13) . . ?
C15 N10 Na1 90.25(10) . . ?
C17 N10 Na1 122.54(11) . . ?
C36 N10 C17 113.98(14) . . ?
C36 N10 Na1 104.38(9) . . ?
C28 C11 C9 112.28(14) . . ?
C31 C11 C9 110.75(15) . . ?
C31 C11 C28 107.22(17) . . ?
C31 C11 C33 109.66(16) . . ?
C33 C11 C9 109.15(15) . . ?
C33 C11 C28 107.70(17) . . ?
C14 C12 H12 118.9 . . ?
C16 C12 H12 118.9 . . ?
C16 C12 C14 122.20(15) . . ?
N5 C13 H13A 109.0 . . ?
N5 C13 H13B 109.0 . . ?
N5 C13 C14 112.86(13) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C6 C14 C13 119.15(14) . . ?
C12 C14 C6 121.21(15) . . ?
C12 C14 C13 119.63(14) . . ?
N10 C15 C27 112.18(14) . . ?
N10 C15 Na1 61.29(8) . . ?
N10 C15 H15A 107.3(11) . . ?
N10 C15 H15B 111.1(13) . . ?
C27 C15 Na1 85.69(9) . . ?
C27 C15 H15A 111.9(11) . . ?
C27 C15 H15B 109.5(13) . . ?
Na1 C15 H15A 68.0(11) . . ?
Na1 C15 H15B 164.8(13) . . ?
H15A C15 H15B 104.5(17) . . ?
C12 C16 C18 116.85(15) . . ?
C12 C16 C29 121.98(16) . . ?
C18 C16 C29 121.17(16) . . ?
N10 C17 H17A 109.7 . . ?
N10 C17 H17B 109.7 . . ?
N10 C17 C23 110.00(14) . . ?
H17A C17 H17B 108.2 . . ?
C23 C17 H17A 109.7 . . ?
C23 C17 H17B 109.7 . . ?
C9 C18 C16 123.65(15) . . ?
C9 C18 H18 118.2 . . ?
C16 C18 H18 118.2 . . ?
C7 C19 C35 112.59(15) . . ?
C32 C19 C7 107.60(14) . . ?
C32 C19 C34 110.33(16) . . ?
C32 C19 C35 107.56(16) . . ?
C34 C19 C7 111.06(15) . . ?
C34 C19 C35 107.66(16) . . ?
O3 C21 C7 123.42(13) . . ?
O3 C21 C26 120.50(14) . . ?
O3 C21 Na2 108.88(9) . 3_566 ?
C7 C21 Na2 81.97(9) . 3_566 ?
C26 C21 C7 116.03(14) . . ?
C26 C21 Na2 76.12(9) . 3_566 ?
N5 C22 H22A 108.7 . . ?
N5 C22 H22B 108.7 . . ?
N5 C22 C23 114.44(15) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C17 C23 C22 116.69(15) . . ?
C17 C23 H23A 108.1 . . ?
C17 C23 H23B 108.1 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C8 C24 C30 121.86(16) . . ?
C8 C24 Na2 70.07(9) . 3_566 ?
C25 C24 C8 116.59(15) . . ?
C25 C24 C30 121.49(16) . . ?
C25 C24 Na2 75.26(10) . 3_566 ?
C30 C24 Na2 126.94(12) . 3_566 ?
C7 C25 H25 117.8 . . ?
C7 C25 Na2 70.28(9) . 3_566 ?
C24 C25 C7 124.48(16) . . ?
C24 C25 H25 117.8 . . ?
C24 C25 Na2 78.19(10) . 3_566 ?
Na2 C25 H25 125.6 3_566 . ?
C8 C26 C21 121.49(15) . . ?
C8 C26 C36 119.20(14) . . ?
C8 C26 Na2 82.42(10) . 3_566 ?
C21 C26 C36 119.27(14) . . ?
C21 C26 Na2 72.96(9) . 3_566 ?
C36 C26 Na2 117.88(10) . 3_566 ?
N5 C27 C15 112.76(13) . . ?
N5 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
C15 C27 H27A 109.0 . . ?
C15 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C32 H32A 109.5 . . ?
C19 C32 H32B 109.5 . . ?
C19 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C33 H33A 109.5 . . ?
C11 C33 H33B 109.5 . . ?
C11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C34 H34A 109.5 . . ?
C19 C34 H34B 109.5 . . ?
C19 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
C19 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 C26 110.90(13) . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
O3 Na1 O3 89.16(4) . 3_566 ?
O3 Na1 N5 134.44(5) . . ?
O3 Na1 N5 123.34(5) 3_566 . ?
O3 Na1 N10 77.30(4) . . ?
O3 Na1 N10 110.06(5) 3_566 . ?
O3 Na1 C15 94.12(5) 3_566 . ?
O3 Na1 C15 100.40(5) . . ?
O3 Na1 Na1 43.97(3) 3_566 3_566 ?
O3 Na1 Na1 45.18(3) . 3_566 ?
O3 Na1 Na2 139.57(3) . . ?
O3 Na1 Na2 61.70(4) 3_566 . ?
O4 Na1 O3 137.58(5) . . ?
O4 Na1 O3 92.48(5) . 3_566 ?
O4 Na1 N5 77.34(5) . . ?
O4 Na1 N10 139.96(5) . . ?
O4 Na1 C15 121.71(5) . . ?
O4 Na1 Na1 122.91(4) . 3_566 ?
O4 Na1 Na2 33.27(3) . . ?
N5 Na1 N10 62.65(5) . . ?
N5 Na1 C15 51.49(5) . . ?
N5 Na1 Na1 151.18(4) . 3_566 ?
N5 Na1 Na2 85.99(4) . . ?
N10 Na1 C15 28.46(4) . . ?
N10 Na1 Na1 95.20(4) . 3_566 ?
N10 Na1 Na2 136.69(4) . . ?
C15 Na1 Na1 100.16(5) . 3_566 ?
C15 Na1 Na2 108.56(4) . . ?
Na1 Na1 Na2 101.09(3) 3_566 . ?
O4 Na2 C6 23.37(4) . . ?
O4 Na2 C7 117.64(5) . 3_566 ?
O4 Na2 C8 116.90(6) . 3_566 ?
O4 Na2 C21 92.71(5) . 3_566 ?
O4 Na2 C24 143.09(6) . 3_566 ?
O4 Na2 C25 143.34(5) . 3_566 ?
O4 Na2 C26 93.93(5) . 3_566 ?
O4 Na2 Na1 35.63(4) . . ?
O4 Na2 O1 119.41(6) . . ?
C6 Na2 C24 158.66(5) . 3_566 ?
C6 Na2 C25 165.65(5) . 3_566 ?
C6 Na2 Na1 56.67(4) . . ?
C7 Na2 C6 138.30(5) 3_566 . ?
C7 Na2 C8 58.52(5) 3_566 3_566 ?
C7 Na2 C24 49.31(5) 3_566 3_566 ?
C7 Na2 C25 27.44(5) 3_566 3_566 ?
C7 Na2 Na1 82.27(4) 3_566 . ?
C8 Na2 C6 132.50(5) 3_566 . ?
C8 Na2 C24 26.97(5) 3_566 3_566 ?
C8 Na2 C25 47.30(5) 3_566 3_566 ?
C8 Na2 Na1 103.10(5) 3_566 . ?
C21 Na2 C6 115.92(5) 3_566 . ?
C21 Na2 C7 30.17(5) 3_566 3_566 ?
C21 Na2 C8 52.66(5) 3_566 3_566 ?
C21 Na2 C24 60.33(5) 3_566 3_566 ?
C21 Na2 C25 50.78(5) 3_566 3_566 ?
C21 Na2 C26 30.93(5) 3_566 3_566 ?
C21 Na2 Na1 60.82(4) 3_566 . ?
C24 Na2 Na1 120.38(4) 3_566 . ?
C25 Na2 C24 26.55(5) 3_566 3_566 ?
C25 Na2 Na1 109.04(4) 3_566 . ?
C26 Na2 C6 115.00(5) 3_566 . ?
C26 Na2 C7 52.07(5) 3_566 3_566 ?
C26 Na2 C8 28.69(5) 3_566 3_566 ?
C26 Na2 C24 49.77(5) 3_566 3_566 ?
C26 Na2 C25 57.41(5) 3_566 3_566 ?
C26 Na2 Na1 74.51(4) 3_566 . ?
O1 Na2 C6 97.62(6) . . ?
O1 Na2 C7 107.33(6) . 3_566 ?
O1 Na2 C8 120.64(6) . 3_566 ?
O1 Na2 C21 137.36(6) . 3_566 ?
O1 Na2 C24 96.94(6) . 3_566 ?
O1 Na2 C25 92.13(6) . 3_566 ?
O1 Na2 C26 146.63(6) . 3_566 ?
O1 Na2 Na1 133.87(6) . . ?
C3 O1 Na2 125.12(13) . . ?
C5 O1 Na2 126.28(14) . . ?
C5 O1 C3 108.39(17) . . ?
O1 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
O1 C3 C1 106.74(19) . . ?
H3A C3 H3B 108.6 . . ?
C1 C3 H3A 110.4 . . ?
C1 C3 H3B 110.4 . . ?
O1 C5 H5A 110.3 . . ?
O1 C5 H5B 110.3 . . ?
O1 C5 C2 107.30(19) . . ?
H5A C5 H5B 108.5 . . ?
C2 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
C3 C1 H1A 111.0 . . ?
C3 C1 H1B 111.0 . . ?
C3 C1 C2 103.6(2) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C5 C2 H2A 110.6 . . ?
C5 C2 H2B 110.6 . . ?
C1 C2 C5 105.7(2) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?

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
O3 C21 C26 C8 173.51(14) . . . . ?
O3 C21 C26 C36 -8.9(2) . . . . ?
O3 C21 C26 Na2 103.97(14) . . . 3_566 ?
O4 C6 C9 C11 1.2(2) . . . . ?
O4 C6 C9 C18 180.00(15) . . . . ?
O4 C6 C14 C12 -178.66(15) . . . . ?
O4 C6 C14 C13 2.4(2) . . . . ?
N5 C13 C14 C6 68.44(19) . . . . ?
N5 C13 C14 C12 -110.56(17) . . . . ?
N5 C22 C23 C17 -46.7(2) . . . . ?
C6 C9 C11 C28 179.73(17) . . . . ?
C6 C9 C11 C31 -60.4(2) . . . . ?
C6 C9 C11 C33 60.4(2) . . . . ?
C6 C9 C18 C16 -1.0(3) . . . . ?
C7 C21 C26 C8 -4.2(2) . . . . ?
C7 C21 C26 C36 173.42(14) . . . . ?
C7 C21 C26 Na2 -73.69(12) . . . 3_566 ?
C8 C24 C25 C7 -2.5(3) . . . . ?
C8 C24 C25 Na2 -58.28(14) . . . 3_566 ?
C8 C26 C36 N10 109.49(16) . . . . ?
C9 C6 C14 C12 0.8(2) . . . . ?
C9 C6 C14 C13 -178.21(14) . . . . ?
N10 C15 C27 N5 34.0(2) . . . . ?
N10 C17 C23 C22 64.26(19) . . . . ?
C11 C9 C18 C16 177.74(16) . . . . ?
C12 C16 C18 C9 0.0(3) . . . . ?
C13 N5 C22 C23 -164.53(14) . . . . ?
C13 N5 C27 C15 144.41(14) . . . . ?
C14 C6 C9 C11 -178.16(15) . . . . ?
C14 C6 C9 C18 0.6(2) . . . . ?
C14 C12 C16 C18 1.4(3) . . . . ?
C14 C12 C16 C29 -179.26(18) . . . . ?
C15 N10 C17 C23 -96.30(17) . . . . ?
C15 N10 C36 C26 173.84(13) . . . . ?
C16 C12 C14 C6 -1.8(3) . . . . ?
C16 C12 C14 C13 177.13(16) . . . . ?
C17 N10 C15 C27 54.02(19) . . . . ?
C17 N10 C15 Na1 125.62(14) . . . . ?
C17 N10 C36 C26 -58.31(17) . . . . ?
C18 C9 C11 C28 1.0(2) . . . . ?
C18 C9 C11 C31 120.82(18) . . . . ?
C18 C9 C11 C33 -118.35(18) . . . . ?
C19 C7 C21 O3 2.7(2) . . . . ?
C19 C7 C21 C26 -179.76(14) . . . . ?
C19 C7 C21 Na2 110.03(14) . . . 3_566 ?
C19 C7 C25 C24 -177.02(16) . . . . ?
C19 C7 C25 Na2 -117.68(14) . . . 3_566 ?
C21 C7 C19 C32 -70.64(19) . . . . ?
C21 C7 C19 C34 50.2(2) . . . . ?
C21 C7 C19 C35 171.01(16) . . . . ?
C21 C7 C25 C24 0.0(2) . . . . ?
C21 C7 C25 Na2 59.34(13) . . . 3_566 ?
C21 C26 C36 N10 -68.14(18) . . . . ?
C22 N5 C13 C14 59.21(17) . . . . ?
C22 N5 C27 C15 -93.79(17) . . . . ?
C24 C8 C26 C21 1.8(2) . . . . ?
C24 C8 C26 C36 -175.76(15) . . . . ?
C24 C8 C26 Na2 66.46(16) . . . 3_566 ?
C25 C7 C19 C32 106.32(18) . . . . ?
C25 C7 C19 C34 -132.83(17) . . . . ?
C25 C7 C19 C35 -12.0(2) . . . . ?
C25 C7 C21 O3 -174.34(14) . . . . ?
C25 C7 C21 C26 3.2(2) . . . . ?
C25 C7 C21 Na2 -66.97(14) . . . 3_566 ?
C26 C8 C24 C25 1.5(2) . . . . ?
C26 C8 C24 C30 178.66(16) . . . . ?
C26 C8 C24 Na2 -59.51(14) . . . 3_566 ?
C27 N5 C13 C14 -179.19(13) . . . . ?
C27 N5 C22 C23 73.84(18) . . . . ?
C29 C16 C18 C9 -179.31(17) . . . . ?
C30 C24 C25 C7 -179.58(16) . . . . ?
C30 C24 C25 Na2 124.59(16) . . . 3_566 ?
C36 N10 C15 C27 -177.13(13) . . . . ?
C36 N10 C15 Na1 -105.54(11) . . . . ?
C36 N10 C17 C23 136.38(15) . . . . ?
Na1 O3 C21 C7 106.83(15) 3_566 . . . ?
Na1 O3 C21 C7 -126.72(13) . . . . ?
Na1 O3 C21 C26 55.80(18) . . . . ?
Na1 O3 C21 C26 -70.65(17) 3_566 . . . ?
Na1 O3 C21 Na2 14.03(14) 3_566 . . 3_566 ?
Na1 O3 C21 Na2 140.47(7) . . . 3_566 ?
Na1 O4 C6 C9 119.16(14) . . . . ?
Na1 O4 C6 C14 -61.46(18) . . . . ?
Na1 O4 C6 Na2 -143.79(14) . . . . ?
Na1 N5 C13 C14 -65.84(14) . . . . ?
Na1 N5 C22 C23 -41.18(17) . . . . ?
Na1 N5 C27 C15 27.02(15) . . . . ?
Na1 N10 C15 C27 -71.59(13) . . . . ?
Na1 N10 C17 C23 9.06(19) . . . . ?
Na1 N10 C36 C26 77.89(13) . . . . ?
Na1 C15 C27 N5 -22.53(13) . . . . ?
Na2 O4 C6 C9 -97.05(16) . . . . ?
Na2 O4 C6 C14 82.33(16) . . . . ?
Na2 C6 C9 C11 -46.47(19) . . . . ?
Na2 C6 C9 C18 132.29(13) . . . . ?
Na2 C6 C14 C12 -135.68(14) . . . . ?
Na2 C6 C14 C13 45.35(17) . . . . ?
Na2 C7 C19 C32 8.88(18) 3_566 . . . ?
Na2 C7 C19 C34 129.72(14) 3_566 . . . ?
Na2 C7 C19 C35 -109.47(15) 3_566 . . . ?
Na2 C7 C21 O3 -107.37(14) 3_566 . . . ?
Na2 C7 C21 C26 70.21(12) 3_566 . . . ?
Na2 C7 C25 C24 -59.35(16) 3_566 . . . ?
Na2 C8 C24 C25 61.05(14) 3_566 . . . ?
Na2 C8 C24 C30 -121.83(16) 3_566 . . . ?
Na2 C8 C26 C21 -64.65(14) 3_566 . . . ?
Na2 C8 C26 C36 117.78(14) 3_566 . . . ?
Na2 C21 C26 C8 69.54(14) 3_566 . . . ?
Na2 C21 C26 C36 -112.88(14) 3_566 . . . ?
Na2 C24 C25 C7 55.83(15) 3_566 . . . ?
Na2 C26 C36 N10 -153.34(10) 3_566 . . . ?
Na2 O1 C3 C1 -150.18(17) . . . . ?
Na2 O1 C5 C2 165.1(2) . . . . ?
O1 C3 C1 C2 -29.4(3) . . . . ?
O1 C5 C2 C1 -8.7(4) . . . . ?
C3 O1 C5 C2 -9.8(4) . . . . ?
C3 C1 C2 C5 22.9(3) . . . . ?
C5 O1 C3 C1 24.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'mounted in Paratone N on a MiTeGen micromount'
_olex2_submission_original_sample_id Dn
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/Pentane'
