# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_Na15C5_NTf2_253K
_database_code_depnum_ccdc_archive 'CCDC 2237016'
loop_
_audit_author_name
_audit_author_address
'Subham Ranjan'
;Yokohama City University
Japan
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18.86 F6 N Na O9 S2'
_chemical_formula_weight         522.25

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.1334(15)
_cell_length_b                   8.9809(5)
_cell_length_c                   18.4512(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.468(2)
_cell_angle_gamma                90.00
_cell_volume                     4428.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2135
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;



_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17022
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.09
_reflns_number_total             3908
_reflns_number_gt                3103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_reduction        'SAINT (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle)'
_computing_publication_material  'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.1493P)²+16.5132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3908
_refine_ls_number_parameters     492
_refine_ls_number_restraints     1447
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.2379
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.013

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
S001 S 0.62794(5) 0.25129(14) 0.74111(7) 0.0662(4) Uani 1 1 d DU . .
S002 S 0.60207(5) 0.51147(15) 0.65223(7) 0.0694(4) Uani 1 1 d DU . .
Na2 Na 0.65374(7) 0.2396(2) 0.56550(10) 0.0601(5) Uani 1 1 d U . .
F17C F 0.5370(3) 0.6731(10) 0.6793(4) 0.098(2) Uani 0.652(14) 1 d PDU A 1
F17D F 0.5236(5) 0.6027(19) 0.6820(7) 0.094(3) Uani 0.348(14) 1 d PDU A 2
F18C F 0.5319(3) 0.6853(11) 0.5619(4) 0.104(2) Uani 0.652(14) 1 d PDU A 1
F18D F 0.5159(5) 0.6222(18) 0.5633(7) 0.095(3) Uani 0.348(14) 1 d PDU A 2
F19C F 0.5065(2) 0.4923(12) 0.6005(4) 0.103(2) Uani 0.652(14) 1 d PDU A 1
F19D F 0.5065(5) 0.4145(19) 0.6081(8) 0.103(3) Uani 0.348(14) 1 d PDU A 2
F21E F 0.5470(4) 0.1205(16) 0.7371(6) 0.117(3) Uani 0.524(15) 1 d PDU B 1
F21F F 0.5372(5) 0.2024(18) 0.7267(8) 0.135(3) Uani 0.476(15) 1 d PDU B 2
F22E F 0.5562(5) 0.1234(15) 0.6284(5) 0.113(3) Uani 0.524(15) 1 d PDU B 1
F22F F 0.5449(5) 0.1782(14) 0.6185(6) 0.114(3) Uani 0.476(15) 1 d PDU B 2
F23E F 0.5992(5) -0.0232(10) 0.7209(7) 0.121(3) Uani 0.524(15) 1 d PDU B 1
F23F F 0.5731(6) 0.0114(13) 0.7072(7) 0.130(3) Uani 0.476(15) 1 d PDU B 2
O1A O 0.7378(2) 0.3409(7) 0.6250(4) 0.0890(14) Uani 0.715(4) 1 d PDU A 1
O1B O 0.7273(6) 0.403(2) 0.5988(10) 0.092(2) Uani 0.285(4) 1 d PDU A 2
O4A O 0.6703(2) 0.4059(8) 0.4763(4) 0.0905(15) Uani 0.715(4) 1 d PDU A 1
O4B O 0.6528(6) 0.3596(19) 0.4508(10) 0.091(2) Uani 0.285(4) 1 d PDU A 2
O7A O 0.5876(3) 0.2366(7) 0.4298(4) 0.0972(16) Uani 0.715(4) 1 d PDU A 1
O7B O 0.5879(7) 0.149(2) 0.4447(11) 0.106(2) Uani 0.285(4) 1 d PDU A 2
O8 O 0.64809(19) 0.2204(5) 0.8235(2) 0.0986(13) Uani 1 1 d U B .
O9 O 0.6304(2) 0.6450(5) 0.6744(3) 0.1170(16) Uani 1 1 d U A .
O10 O 0.60172(14) 0.4308(4) 0.5855(2) 0.0775(10) Uani 1 1 d U A .
O10A O 0.6153(3) -0.0024(8) 0.5278(4) 0.1079(16) Uani 0.715(4) 1 d PDU A 1
O10B O 0.6470(7) -0.025(2) 0.5672(10) 0.106(2) Uani 0.285(4) 1 d PDU A 2
O11 O 0.65686(15) 0.2076(4) 0.6985(2) 0.0783(10) Uani 1 1 d U A .
O13A O 0.7158(2) 0.0450(7) 0.6047(4) 0.0886(15) Uani 0.715(4) 1 d PDU A 1
O13B O 0.7320(7) 0.1007(19) 0.6175(11) 0.096(2) Uani 0.285(4) 1 d PDU A 2
N12 N 0.60893(16) 0.4153(5) 0.7271(2) 0.0693(10) Uani 1 1 d U A .
C2A C 0.7483(3) 0.4492(11) 0.5792(6) 0.1006(19) Uani 0.715(4) 1 d PDU A 1
H2AA H 0.7657 0.4043 0.5495 0.121 Uiso 0.715(4) 1 calc PR A 1
H2AB H 0.7696 0.5258 0.6131 0.121 Uiso 0.715(4) 1 calc PR A 1
C2B C 0.7256(8) 0.498(3) 0.5388(12) 0.093(2) Uani 0.285(4) 1 d PDU A 2
H2BA H 0.7487 0.4645 0.5162 0.111 Uiso 0.285(4) 1 calc PR A 2
H2BB H 0.7355 0.5977 0.5598 0.111 Uiso 0.285(4) 1 calc PR A 2
C3A C 0.6993(4) 0.5176(10) 0.5228(6) 0.0973(19) Uani 0.715(4) 1 d PDU A 1
H3AA H 0.6822 0.5646 0.5524 0.117 Uiso 0.715(4) 1 calc PR A 1
H3AB H 0.7058 0.5926 0.4903 0.117 Uiso 0.715(4) 1 calc PR A 1
C3B C 0.6725(8) 0.501(2) 0.4754(15) 0.095(2) Uani 0.285(4) 1 d PDU A 2
H3BA H 0.6511 0.5537 0.4958 0.114 Uiso 0.285(4) 1 calc PR A 2
H3BB H 0.6724 0.5561 0.4301 0.114 Uiso 0.285(4) 1 calc PR A 2
C5A C 0.6259(3) 0.4627(10) 0.4217(5) 0.0926(18) Uani 0.715(4) 1 d PDU A 1
H5AA H 0.6321 0.5317 0.3861 0.111 Uiso 0.715(4) 1 calc PR A 1
H5AB H 0.6073 0.5137 0.4477 0.111 Uiso 0.715(4) 1 calc PR A 1
C5B C 0.6057(7) 0.392(2) 0.3947(14) 0.091(2) Uani 0.285(4) 1 d PDU A 2
H5BA H 0.6065 0.4397 0.3481 0.109 Uiso 0.285(4) 1 calc PR A 2
H5BB H 0.5855 0.4491 0.4156 0.109 Uiso 0.285(4) 1 calc PR A 2
C6A C 0.5977(4) 0.3272(11) 0.3775(5) 0.0955(19) Uani 0.715(4) 1 d PDU A 1
H6AA H 0.5667 0.3575 0.3349 0.115 Uiso 0.715(4) 1 calc PR A 1
H6AB H 0.6177 0.2736 0.3548 0.115 Uiso 0.715(4) 1 calc PR A 1
C6B C 0.5907(10) 0.228(3) 0.3817(13) 0.100(2) Uani 0.285(4) 1 d PDU A 2
H6BA H 0.5583 0.2222 0.3379 0.120 Uiso 0.285(4) 1 calc PR A 2
H6BB H 0.6144 0.1773 0.3654 0.120 Uiso 0.285(4) 1 calc PR A 2
C8A C 0.5748(4) 0.0964(10) 0.3970(6) 0.113(2) Uani 0.715(4) 1 d PDU A 1
H8AA H 0.6001 0.0592 0.3798 0.136 Uiso 0.715(4) 1 calc PR A 1
H8AB H 0.5430 0.0996 0.3517 0.136 Uiso 0.715(4) 1 calc PR A 1
C8B C 0.5937(11) -0.002(2) 0.4334(15) 0.107(3) Uani 0.285(4) 1 d PDU A 2
H8BA H 0.6082 -0.0084 0.3944 0.128 Uiso 0.285(4) 1 calc PR A 2
H8BB H 0.5602 -0.0433 0.4087 0.128 Uiso 0.285(4) 1 calc PR A 2
C9A C 0.5712(4) -0.0028(13) 0.4609(5) 0.112(2) Uani 0.715(4) 1 d PDU A 1
H9AA H 0.5441 0.0315 0.4745 0.134 Uiso 0.715(4) 1 calc PR A 1
H9AB H 0.5636 -0.1037 0.4410 0.134 Uiso 0.715(4) 1 calc PR A 1
C9B C 0.6235(10) -0.108(2) 0.4996(11) 0.109(3) Uani 0.285(4) 1 d PDU A 2
C11A C 0.6512(3) -0.1134(11) 0.5408(6) 0.103(2) Uani 0.715(4) 1 d PDU A 1
H11A H 0.6623 -0.1144 0.4977 0.124 Uiso 0.715(4) 1 calc PR A 1
H11B H 0.6367 -0.2098 0.5426 0.124 Uiso 0.715(4) 1 calc PR A 1
C11B C 0.6906(8) -0.106(3) 0.5914(15) 0.100(3) Uani 0.285(4) 1 d PDU A 2
C12A C 0.6957(4) -0.0856(10) 0.6183(6) 0.099(2) Uani 0.715(4) 1 d PDU A 1
H12A H 0.6851 -0.0743 0.6616 0.119 Uiso 0.715(4) 1 calc PR A 1
H12B H 0.7197 -0.1664 0.6304 0.119 Uiso 0.715(4) 1 calc PR A 1
C12B C 0.7322(9) -0.028(2) 0.6591(12) 0.098(2) Uani 0.285(4) 1 d PDU A 2
H12C H 0.7234 -0.0093 0.7037 0.117 Uiso 0.285(4) 1 calc PR A 2
H12D H 0.7638 -0.0807 0.6763 0.117 Uiso 0.285(4) 1 calc PR A 2
C14A C 0.7552(3) 0.0954(10) 0.6726(5) 0.0944(19) Uani 0.715(4) 1 d PDU A 1
H14A H 0.7812 0.0203 0.6908 0.113 Uiso 0.715(4) 1 calc PR A 1
H14B H 0.7432 0.1118 0.7141 0.113 Uiso 0.715(4) 1 calc PR A 1
C14B C 0.7712(9) 0.182(2) 0.6697(15) 0.097(3) Uani 0.285(4) 1 d PDU A 2
H14C H 0.8024 0.1299 0.6806 0.116 Uiso 0.285(4) 1 calc PR A 2
H14D H 0.7671 0.1932 0.7191 0.116 Uiso 0.285(4) 1 calc PR A 2
C15A C 0.7765(3) 0.2393(10) 0.6560(7) 0.097(2) Uani 0.715(4) 1 d PDU A 1
H15A H 0.8020 0.2780 0.7045 0.116 Uiso 0.715(4) 1 calc PR A 1
H15B H 0.7918 0.2215 0.6187 0.116 Uiso 0.715(4) 1 calc PR A 1
C15B C 0.7739(7) 0.336(3) 0.6365(15) 0.099(2) Uani 0.285(4) 1 d PDU A 2
H15C H 0.7947 0.4004 0.6793 0.118 Uiso 0.285(4) 1 calc PR A 2
H15D H 0.7897 0.3277 0.5993 0.118 Uiso 0.285(4) 1 calc PR A 2
C16C C 0.5402(3) 0.5965(10) 0.6215(4) 0.0799(19) Uani 0.652(14) 1 d PDU A 1
C16D C 0.5341(3) 0.5369(17) 0.6266(7) 0.083(3) Uani 0.348(14) 1 d PDU A 2
C20E C 0.5794(4) 0.1099(12) 0.7050(6) 0.097(2) Uani 0.524(15) 1 d PDU B 1
C20F C 0.5674(4) 0.1553(14) 0.6950(6) 0.097(2) Uani 0.476(15) 1 d PDU B 2


_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
S001 O11 1.418(4) . ?
S001 O8 1.421(4) . ?
S001 N12 1.559(4) . ?
S001 C20E 1.819(8) . ?
S001 C20F 1.839(8) . ?
S002 O9 1.421(5) . ?
S002 O10 1.426(4) . ?
S002 N12 1.573(4) . ?
S002 C16C 1.827(7) . ?
S002 C16D 1.857(9) . ?
Na2 O4B 2.364(17) . ?
Na2 O10B 2.386(18) . ?
Na2 O4A 2.409(7) . ?
Na2 O13A 2.410(6) . ?
Na2 O10 2.413(4) . ?
Na2 O10A 2.417(7) . ?
Na2 O1A 2.427(6) . ?
Na2 O7B 2.430(19) . ?
Na2 O11 2.436(4) . ?
Na2 O13B 2.437(18) . ?
Na2 O1B 2.462(18) . ?
Na2 O7A 2.477(7) . ?
F17C C16C 1.303(6) . ?
F17D C16D 1.318(7) . ?
F18C C16C 1.301(6) . ?
F18D C16D 1.318(7) . ?
F19C C16C 1.300(7) . ?
F19D C16D 1.324(8) . ?
F21E C20E 1.301(7) . ?
F21F C20F 1.306(7) . ?
F22E C20E 1.307(7) . ?
F22F C20F 1.316(7) . ?
F23E C20E 1.308(7) . ?
F23F C20F 1.310(7) . ?
O1A C15A 1.384(7) . ?
O1A C2A 1.400(7) . ?
O1B C2B 1.387(8) . ?
O1B C15B 1.389(8) . ?
O4A C3A 1.372(7) . ?
O4A C5A 1.381(7) . ?
O4B C5B 1.380(8) . ?
O4B C3B 1.394(8) . ?
O7A C6A 1.382(7) . ?
O7A C8A 1.383(7) . ?
O7B C6B 1.392(8) . ?
O7B C8B 1.395(8) . ?
O10A C9A 1.383(7) . ?
O10A C11A 1.396(7) . ?
O10B C11B 1.376(8) . ?
O10B C9B 1.380(8) . ?
O13A C12A 1.377(7) . ?
O13A C14A 1.395(7) . ?
O13B C14B 1.377(8) . ?
O13B C12B 1.385(8) . ?
C2A C3A 1.521(9) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B C3B 1.524(10) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C5A C6A 1.512(9) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5B C6B 1.527(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C8A C9A 1.515(9) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8B C9B 1.521(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9B C11B 2.01(3) . ?
C11A C12A 1.520(9) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B C12B 1.524(10) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14A C15A 1.518(9) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14B C15B 1.526(10) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 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
O11 S001 O8 117.1(3) . . ?
O11 S001 N12 114.8(2) . . ?
O8 S001 N12 109.3(2) . . ?
O11 S001 C20E 98.7(4) . . ?
O8 S001 C20E 100.7(4) . . ?
N12 S001 C20E 115.2(4) . . ?
O11 S001 C20F 106.6(4) . . ?
O8 S001 C20F 108.3(4) . . ?
N12 S001 C20F 98.9(5) . . ?
C20E S001 C20F 16.3(4) . . ?
O9 S002 O10 118.7(3) . . ?
O9 S002 N12 110.8(3) . . ?
O10 S002 N12 115.7(2) . . ?
O9 S002 C16C 97.2(4) . . ?
O10 S002 C16C 106.1(3) . . ?
N12 S002 C16C 105.5(3) . . ?
O9 S002 C16D 114.1(5) . . ?
O10 S002 C16D 101.7(4) . . ?
N12 S002 C16D 92.3(5) . . ?
C16C S002 C16D 18.2(4) . . ?
O4B Na2 O10B 119.6(6) . . ?
O4B Na2 O4A 16.3(4) . . ?
O10B Na2 O4A 131.8(5) . . ?
O4B Na2 O13A 109.8(4) . . ?
O10B Na2 O13A 47.9(5) . . ?
O4A Na2 O13A 108.9(2) . . ?
O4B Na2 O10 91.6(4) . . ?
O10B Na2 O10 130.3(5) . . ?
O4A Na2 O10 88.39(19) . . ?
O13A Na2 O10 155.77(19) . . ?
O4B Na2 O10A 108.3(5) . . ?
O10B Na2 O10A 22.6(4) . . ?
O4A Na2 O10A 123.8(3) . . ?
O13A Na2 O10A 68.9(2) . . ?
O10 Na2 O10A 115.9(2) . . ?
O4B Na2 O1A 83.4(4) . . ?
O10B Na2 O1A 116.1(5) . . ?
O4A Na2 O1A 68.7(2) . . ?
O13A Na2 O1A 68.6(2) . . ?
O10 Na2 O1A 104.3(2) . . ?
O10A Na2 O1A 137.4(2) . . ?
O4B Na2 O7B 66.9(6) . . ?
O10B Na2 O7B 68.9(6) . . ?
O4A Na2 O7B 83.1(5) . . ?
O13A Na2 O7B 104.9(4) . . ?
O10 Na2 O7B 93.7(4) . . ?
O10A Na2 O7B 47.8(5) . . ?
O1A Na2 O7B 145.7(5) . . ?
O4B Na2 O11 159.6(4) . . ?
O10B Na2 O11 80.8(4) . . ?
O4A Na2 O11 145.5(2) . . ?
O13A Na2 O11 83.64(18) . . ?
O10 Na2 O11 72.78(12) . . ?
O10A Na2 O11 90.6(2) . . ?
O1A Na2 O11 87.84(19) . . ?
O7B Na2 O11 125.7(5) . . ?
O4B Na2 O13B 105.2(6) . . ?
O10B Na2 O13B 63.5(6) . . ?
O4A Na2 O13B 100.2(5) . . ?
O13A Na2 O13B 15.7(4) . . ?
O10 Na2 O13B 148.3(5) . . ?
O10A Na2 O13B 84.6(4) . . ?
O1A Na2 O13B 52.8(4) . . ?
O7B Na2 O13B 117.6(6) . . ?
O11 Na2 O13B 83.6(5) . . ?
O4B Na2 O1B 69.6(6) . . ?
O10B Na2 O1B 131.1(6) . . ?
O4A Na2 O1B 53.9(4) . . ?
O13A Na2 O1B 83.2(4) . . ?
O10 Na2 O1B 94.3(4) . . ?
O10A Na2 O1B 149.8(4) . . ?
O1A Na2 O1B 16.9(3) . . ?
O7B Na2 O1B 136.0(6) . . ?
O11 Na2 O1B 98.0(4) . . ?
O13B Na2 O1B 67.7(5) . . ?
O4B Na2 O7A 51.2(4) . . ?
O10B Na2 O7A 88.1(4) . . ?
O4A Na2 O7A 66.6(2) . . ?
O13A Na2 O7A 119.0(2) . . ?
O10 Na2 O7A 83.05(18) . . ?
O10A Na2 O7A 67.3(2) . . ?
O1A Na2 O7A 134.4(2) . . ?
O7B Na2 O7A 19.5(4) . . ?
O11 Na2 O7A 135.9(2) . . ?
O13B Na2 O7A 128.4(5) . . ?
O1B Na2 O7A 120.5(4) . . ?
C15A O1A C2A 111.7(7) . . ?
C15A O1A Na2 116.7(5) . . ?
C2A O1A Na2 114.2(5) . . ?
C2B O1B C15B 112.4(18) . . ?
C2B O1B Na2 114.8(13) . . ?
C15B O1B Na2 116.8(14) . . ?
C3A O4A C5A 110.6(7) . . ?
C3A O4A Na2 105.5(6) . . ?
C5A O4A Na2 110.1(5) . . ?
C5B O4B C3B 102.1(16) . . ?
C5B O4B Na2 114.9(15) . . ?
C3B O4B Na2 105.5(14) . . ?
C6A O7A C8A 109.0(7) . . ?
C6A O7A Na2 113.8(6) . . ?
C8A O7A Na2 114.7(6) . . ?
C6B O7B C8B 108.6(19) . . ?
C6B O7B Na2 108.0(15) . . ?
C8B O7B Na2 111.4(15) . . ?
S002 O10 Na2 134.8(2) . . ?
C9A O10A C11A 121.2(8) . . ?
C9A O10A Na2 114.8(6) . . ?
C11A O10A Na2 111.3(6) . . ?
C11B O10B C9B 93.8(17) . . ?
C11B O10B Na2 117.7(16) . . ?
C9B O10B Na2 122.9(15) . . ?
S001 O11 Na2 137.2(2) . . ?
C12A O13A C14A 111.7(7) . . ?
C12A O13A Na2 110.5(6) . . ?
C14A O13A Na2 106.5(5) . . ?
C14B O13B C12B 103.8(17) . . ?
C14B O13B Na2 112.8(15) . . ?
C12B O13B Na2 116.2(15) . . ?
S001 N12 S002 125.2(2) . . ?
O1A C2A C3A 108.9(8) . . ?
O1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
O1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
O1B C2B C3B 109.0(18) . . ?
O1B C2B H2BA 109.9 . . ?
C3B C2B H2BA 109.9 . . ?
O1B C2B H2BB 109.9 . . ?
C3B C2B H2BB 109.9 . . ?
H2BA C2B H2BB 108.3 . . ?
O4A C3A C2A 108.0(7) . . ?
O4A C3A Na2 49.1(4) . . ?
C2A C3A Na2 83.1(5) . . ?
O4A C3A H3AA 110.1 . . ?
C2A C3A H3AA 110.1 . . ?
Na2 C3A H3AA 80.7 . . ?
O4A C3A H3AB 110.1 . . ?
C2A C3A H3AB 110.1 . . ?
Na2 C3A H3AB 158.9 . . ?
H3AA C3A H3AB 108.4 . . ?
O4B C3B C2B 113.3(19) . . ?
O4B C3B Na2 48.3(11) . . ?
C2B C3B Na2 85.2(12) . . ?
O4B C3B H3BA 108.9 . . ?
C2B C3B H3BA 108.9 . . ?
Na2 C3B H3BA 83.1 . . ?
O4B C3B H3BB 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
Na2 C3B H3BB 157.3 . . ?
H3BA C3B H3BB 107.7 . . ?
O4A C5A C6A 104.2(7) . . ?
O4A C5A H5AA 110.9 . . ?
C6A C5A H5AA 110.9 . . ?
O4A C5A H5AB 110.9 . . ?
C6A C5A H5AB 110.9 . . ?
H5AA C5A H5AB 108.9 . . ?
O4B C5B C6B 93.0(17) . . ?
O4B C5B H5BA 113.1 . . ?
C6B C5B H5BA 113.1 . . ?
O4B C5B H5BB 113.1 . . ?
C6B C5B H5BB 113.1 . . ?
H5BA C5B H5BB 110.5 . . ?
O7A C6A C5A 108.5(7) . . ?
O7A C6A H6AA 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
O7A C6A H6AB 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
O7B C6B C5B 118(2) . . ?
O7B C6B H6BA 107.8 . . ?
C5B C6B H6BA 107.8 . . ?
O7B C6B H6BB 107.9 . . ?
C5B C6B H6BB 107.9 . . ?
H6BA C6B H6BB 107.2 . . ?
O7A C8A C9A 106.5(8) . . ?
O7A C8A H8AA 110.4 . . ?
C9A C8A H8AA 110.4 . . ?
O7A C8A H8AB 110.4 . . ?
C9A C8A H8AB 110.4 . . ?
H8AA C8A H8AB 108.6 . . ?
O7B C8B C9B 124(2) . . ?
O7B C8B H8BA 106.4 . . ?
C9B C8B H8BA 106.4 . . ?
O7B C8B H8BB 106.4 . . ?
C9B C8B H8BB 106.4 . . ?
H8BA C8B H8BB 106.5 . . ?
O10A C9A C8A 111.4(9) . . ?
O10A C9A H9AA 109.3 . . ?
C8A C9A H9AA 109.3 . . ?
O10A C9A H9AB 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
H9AA C9A H9AB 108.0 . . ?
O10B C9B C8B 107.7(19) . . ?
O10B C9B C11B 43.0(9) . . ?
C8B C9B C11B 136(2) . . ?
O10A C11A C12A 110.2(8) . . ?
O10A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
O10A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
O10B C11B C12B 110.4(19) . . ?
O10B C11B C9B 43.2(9) . . ?
C12B C11B C9B 151.9(18) . . ?
O13A C12A C11A 103.5(8) . . ?
O13A C12A H12A 111.1 . . ?
C11A C12A H12A 111.1 . . ?
O13A C12A H12B 111.1 . . ?
C11A C12A H12B 111.0 . . ?
H12A C12A H12B 109.0 . . ?
O13B C12B C11B 96.1(19) . . ?
O13B C12B H12C 112.5 . . ?
C11B C12B H12C 112.6 . . ?
O13B C12B H12D 112.5 . . ?
C11B C12B H12D 112.5 . . ?
H12C C12B H12D 110.1 . . ?
O13A C14A C15A 110.6(8) . . ?
O13A C14A Na2 48.0(4) . . ?
C15A C14A Na2 83.1(5) . . ?
O13A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
Na2 C14A H14A 157.5 . . ?
O13A C14A H14B 109.5 . . ?
C15A C14A H14B 109.5 . . ?
Na2 C14A H14B 83.7 . . ?
H14A C14A H14B 108.1 . . ?
O13B C14B C15B 111.3(19) . . ?
O13B C14B H14C 109.3 . . ?
C15B C14B H14C 109.3 . . ?
O13B C14B H14D 109.4 . . ?
C15B C14B H14D 109.4 . . ?
H14C C14B H14D 108.0 . . ?
O1A C15A C14A 108.2(7) . . ?
O1A C15A H15A 110.0 . . ?
C14A C15A H15A 110.0 . . ?
O1A C15A H15B 110.1 . . ?
C14A C15A H15B 110.1 . . ?
H15A C15A H15B 108.4 . . ?
O1B C15B C14B 113(2) . . ?
O1B C15B H15C 108.9 . . ?
C14B C15B H15C 108.9 . . ?
O1B C15B H15D 108.9 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
F19C C16C F18C 109.0(6) . . ?
F19C C16C F17C 109.3(6) . . ?
F18C C16C F17C 108.6(6) . . ?
F19C C16C S002 109.1(5) . . ?
F18C C16C S002 110.3(5) . . ?
F17C C16C S002 110.5(5) . . ?
F17D C16D F18D 106.9(7) . . ?
F17D C16D F19D 105.6(7) . . ?
F18D C16D F19D 105.4(7) . . ?
F17D C16D S002 114.2(9) . . ?
F18D C16D S002 108.0(8) . . ?
F19D C16D S002 116.1(9) . . ?
F21E C20E F22E 109.3(7) . . ?
F21E C20E F23E 107.5(7) . . ?
F22E C20E F23E 108.6(7) . . ?
F21E C20E S001 112.4(7) . . ?
F22E C20E S001 108.8(8) . . ?
F23E C20E S001 110.3(7) . . ?
F21F C20F F23F 107.8(7) . . ?
F21F C20F F22F 107.1(7) . . ?
F23F C20F F22F 108.3(7) . . ?
F21F C20F S001 109.5(8) . . ?
F23F C20F S001 110.5(7) . . ?
F22F C20F S001 113.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4B Na2 O1A C15A -119.7(8) . . . . ?
O10B Na2 O1A C15A 0.1(9) . . . . ?
O4A Na2 O1A C15A -127.2(7) . . . . ?
O13A Na2 O1A C15A -5.3(6) . . . . ?
O10 Na2 O1A C15A 150.3(7) . . . . ?
O10A Na2 O1A C15A -9.9(8) . . . . ?
O7B Na2 O1A C15A -90.3(10) . . . . ?
O11 Na2 O1A C15A 78.7(7) . . . . ?
O13B Na2 O1A C15A -5.0(9) . . . . ?
O1B Na2 O1A C15A -154(2) . . . . ?
O7A Na2 O1A C15A -115.4(7) . . . . ?
O4B Na2 O1A C2A 13.2(7) . . . . ?
O10B Na2 O1A C2A 133.0(8) . . . . ?
O4A Na2 O1A C2A 5.7(6) . . . . ?
O13A Na2 O1A C2A 127.6(7) . . . . ?
O10 Na2 O1A C2A -76.8(6) . . . . ?
O10A Na2 O1A C2A 123.0(7) . . . . ?
O7B Na2 O1A C2A 42.5(10) . . . . ?
O11 Na2 O1A C2A -148.4(6) . . . . ?
O13B Na2 O1A C2A 127.9(9) . . . . ?
O1B Na2 O1A C2A -21.4(16) . . . . ?
O7A Na2 O1A C2A 17.5(7) . . . . ?
O4B Na2 O1B C2B 11.2(16) . . . . ?
O10B Na2 O1B C2B 123.2(16) . . . . ?
O4A Na2 O1B C2B 6.0(14) . . . . ?
O13A Na2 O1B C2B 125.4(16) . . . . ?
O10 Na2 O1B C2B -78.9(16) . . . . ?
O10A Na2 O1B C2B 102.7(16) . . . . ?
O1A Na2 O1B C2B 154(3) . . . . ?
O7B Na2 O1B C2B 20.9(19) . . . . ?
O11 Na2 O1B C2B -152.1(15) . . . . ?
O13B Na2 O1B C2B 128.2(17) . . . . ?
O7A Na2 O1B C2B 5.6(17) . . . . ?
O4B Na2 O1B C15B -123.4(17) . . . . ?
O10B Na2 O1B C15B -11.4(19) . . . . ?
O4A Na2 O1B C15B -128.7(17) . . . . ?
O13A Na2 O1B C15B -9.3(16) . . . . ?
O10 Na2 O1B C15B 146.5(16) . . . . ?
O10A Na2 O1B C15B -32(2) . . . . ?
O1A Na2 O1B C15B 19.6(16) . . . . ?
O7B Na2 O1B C15B -113.7(17) . . . . ?
O11 Na2 O1B C15B 73.3(16) . . . . ?
O13B Na2 O1B C15B -6.4(16) . . . . ?
O7A Na2 O1B C15B -129.0(15) . . . . ?
O4B Na2 O4A C3A 170.6(19) . . . . ?
O10B Na2 O4A C3A -143.2(8) . . . . ?
O13A Na2 O4A C3A -93.4(6) . . . . ?
O10 Na2 O4A C3A 69.3(5) . . . . ?
O10A Na2 O4A C3A -170.2(5) . . . . ?
O1A Na2 O4A C3A -36.7(5) . . . . ?
O7B Na2 O4A C3A 163.2(7) . . . . ?
O11 Na2 O4A C3A 13.6(7) . . . . ?
O13B Na2 O4A C3A -79.9(7) . . . . ?
O1B Na2 O4A C3A -27.2(7) . . . . ?
O7A Na2 O4A C3A 152.5(6) . . . . ?
O4B Na2 O4A C5A 51.3(16) . . . . ?
O10B Na2 O4A C5A 97.4(8) . . . . ?
O13A Na2 O4A C5A 147.3(5) . . . . ?
O10 Na2 O4A C5A -50.0(6) . . . . ?
O10A Na2 O4A C5A 70.5(6) . . . . ?
O1A Na2 O4A C5A -156.0(6) . . . . ?
O7B Na2 O4A C5A 43.9(7) . . . . ?
O11 Na2 O4A C5A -105.7(6) . . . . ?
O13B Na2 O4A C5A 160.8(7) . . . . ?
O1B Na2 O4A C5A -146.5(8) . . . . ?
O7A Na2 O4A C5A 33.1(5) . . . . ?
O10B Na2 O4B C5B 86.3(16) . . . . ?
O4A Na2 O4B C5B -132(3) . . . . ?
O13A Na2 O4B C5B 138.3(14) . . . . ?
O10 Na2 O4B C5B -53.2(15) . . . . ?
O10A Na2 O4B C5B 64.8(15) . . . . ?
O1A Na2 O4B C5B -157.4(15) . . . . ?
O7B Na2 O4B C5B 40.1(14) . . . . ?
O11 Na2 O4B C5B -92.3(18) . . . . ?
O13B Na2 O4B C5B 154.1(15) . . . . ?
O1B Na2 O4B C5B -147.2(16) . . . . ?
O7A Na2 O4B C5B 26.6(13) . . . . ?
O10B Na2 O4B C3B -162.0(13) . . . . ?
O4A Na2 O4B C3B -20.2(15) . . . . ?
O13A Na2 O4B C3B -110.0(12) . . . . ?
O10 Na2 O4B C3B 58.5(13) . . . . ?
O10A Na2 O4B C3B 176.5(12) . . . . ?
O1A Na2 O4B C3B -45.7(12) . . . . ?
O7B Na2 O4B C3B 151.8(14) . . . . ?
O11 Na2 O4B C3B 19(2) . . . . ?
O13B Na2 O4B C3B -94.2(13) . . . . ?
O1B Na2 O4B C3B -35.5(13) . . . . ?
O7A Na2 O4B C3B 138.3(14) . . . . ?
O4B Na2 O7A C6A -4.0(8) . . . . ?
O10B Na2 O7A C6A -135.3(7) . . . . ?
O4A Na2 O7A C6A 2.4(6) . . . . ?
O13A Na2 O7A C6A -97.0(6) . . . . ?
O10 Na2 O7A C6A 93.7(6) . . . . ?
O10A Na2 O7A C6A -144.5(6) . . . . ?
O1A Na2 O7A C6A -9.5(7) . . . . ?
O7B Na2 O7A C6A -143.8(17) . . . . ?
O11 Na2 O7A C6A 150.0(5) . . . . ?
O13B Na2 O7A C6A -81.9(8) . . . . ?
O1B Na2 O7A C6A 2.7(8) . . . . ?
O4B Na2 O7A C8A 122.4(9) . . . . ?
O10B Na2 O7A C8A -8.9(8) . . . . ?
O4A Na2 O7A C8A 128.9(7) . . . . ?
O13A Na2 O7A C8A 29.4(8) . . . . ?
O10 Na2 O7A C8A -139.8(7) . . . . ?
O10A Na2 O7A C8A -18.0(7) . . . . ?
O1A Na2 O7A C8A 117.0(7) . . . . ?
O7B Na2 O7A C8A -17.4(15) . . . . ?
O11 Na2 O7A C8A -83.5(7) . . . . ?
O13B Na2 O7A C8A 44.5(9) . . . . ?
O1B Na2 O7A C8A 129.2(8) . . . . ?
O4B Na2 O7B C6B -0.5(14) . . . . ?
O10B Na2 O7B C6B -138.2(16) . . . . ?
O4A Na2 O7B C6B 1.8(15) . . . . ?
O13A Na2 O7B C6B -106.0(15) . . . . ?
O10 Na2 O7B C6B 89.7(15) . . . . ?
O10A Na2 O7B C6B -148.1(17) . . . . ?
O1A Na2 O7B C6B -32.4(19) . . . . ?
O11 Na2 O7B C6B 161.1(13) . . . . ?
O13B Na2 O7B C6B -96.1(15) . . . . ?
O1B Na2 O7B C6B -10.4(19) . . . . ?
O7A Na2 O7B C6B 32.7(15) . . . . ?
O4B Na2 O7B C8B 118.7(19) . . . . ?
O10B Na2 O7B C8B -19.0(17) . . . . ?
O4A Na2 O7B C8B 120.9(18) . . . . ?
O13A Na2 O7B C8B 13.1(18) . . . . ?
O10 Na2 O7B C8B -151.1(18) . . . . ?
O10A Na2 O7B C8B -29.0(16) . . . . ?
O1A Na2 O7B C8B 86.7(19) . . . . ?
O11 Na2 O7B C8B -79.7(18) . . . . ?
O13B Na2 O7B C8B 23(2) . . . . ?
O1B Na2 O7B C8B 108.8(18) . . . . ?
O7A Na2 O7B C8B 152(3) . . . . ?
O9 S002 O10 Na2 87.9(4) . . . . ?
N12 S002 O10 Na2 -47.7(4) . . . . ?
C16C S002 O10 Na2 -164.3(4) . . . . ?
C16D S002 O10 Na2 -146.1(6) . . . . ?
O4B Na2 O10 S002 -136.6(5) . . . . ?
O10B Na2 O10 S002 91.2(6) . . . . ?
O4A Na2 O10 S002 -120.5(4) . . . . ?
O13A Na2 O10 S002 16.3(7) . . . . ?
O10A Na2 O10 S002 112.2(4) . . . . ?
O1A Na2 O10 S002 -53.0(4) . . . . ?
O7B Na2 O10 S002 156.4(6) . . . . ?
O11 Na2 O10 S002 30.1(3) . . . . ?
O13B Na2 O10 S002 -13.7(9) . . . . ?
O1B Na2 O10 S002 -66.9(5) . . . . ?
O7A Na2 O10 S002 172.8(4) . . . . ?
O4B Na2 O10A C9A -45.5(9) . . . . ?
O10B Na2 O10A C9A -169.6(16) . . . . ?
O4A Na2 O10A C9A -51.1(8) . . . . ?
O13A Na2 O10A C9A -150.3(8) . . . . ?
O10 Na2 O10A C9A 55.6(8) . . . . ?
O1A Na2 O10A C9A -145.8(7) . . . . ?
O7B Na2 O10A C9A -14.3(9) . . . . ?
O11 Na2 O10A C9A 126.7(7) . . . . ?
O13B Na2 O10A C9A -149.7(9) . . . . ?
O1B Na2 O10A C9A -126.1(10) . . . . ?
O7A Na2 O10A C9A -14.0(7) . . . . ?
O4B Na2 O10A C11A 96.9(8) . . . . ?
O10B Na2 O10A C11A -27.1(13) . . . . ?
O4A Na2 O10A C11A 91.4(7) . . . . ?
O13A Na2 O10A C11A -7.9(6) . . . . ?
O10 Na2 O10A C11A -161.9(6) . . . . ?
O1A Na2 O10A C11A -3.3(8) . . . . ?
O7B Na2 O10A C11A 128.2(9) . . . . ?
O11 Na2 O10A C11A -90.8(7) . . . . ?
O13B Na2 O10A C11A -7.3(8) . . . . ?
O1B Na2 O10A C11A 16.3(12) . . . . ?
O7A Na2 O10A C11A 128.4(7) . . . . ?
O4B Na2 O10B C11B 88.8(17) . . . . ?
O4A Na2 O10B C11B 75.3(18) . . . . ?
O13A Na2 O10B C11B -1.9(15) . . . . ?
O10 Na2 O10B C11B -149.6(15) . . . . ?
O10A Na2 O10B C11B 154(2) . . . . ?
O1A Na2 O10B C11B -8.7(18) . . . . ?
O7B Na2 O10B C11B 134.2(18) . . . . ?
O11 Na2 O10B C11B -91.7(17) . . . . ?
O13B Na2 O10B C11B -4.2(16) . . . . ?
O1B Na2 O10B C11B 1(2) . . . . ?
O7A Na2 O10B C11B 131.2(17) . . . . ?
O4B Na2 O10B C9B -27(2) . . . . ?
O4A Na2 O10B C9B -40(2) . . . . ?
O13A Na2 O10B C9B -117(2) . . . . ?
O10 Na2 O10B C9B 95(2) . . . . ?
O10A Na2 O10B C9B 38.2(17) . . . . ?
O1A Na2 O10B C9B -124.0(19) . . . . ?
O7B Na2 O10B C9B 19(2) . . . . ?
O11 Na2 O10B C9B 153(2) . . . . ?
O13B Na2 O10B C9B -120(2) . . . . ?
O1B Na2 O10B C9B -114(2) . . . . ?
O7A Na2 O10B C9B 16(2) . . . . ?
O8 S001 O11 Na2 -172.5(3) . . . . ?
N12 S001 O11 Na2 -42.4(5) . . . . ?
C20E S001 O11 Na2 80.7(5) . . . . ?
C20F S001 O11 Na2 66.0(5) . . . . ?
O4B Na2 O11 S001 60.6(13) . . . . ?
O10B Na2 O11 S001 -118.2(6) . . . . ?
O4A Na2 O11 S001 79.1(5) . . . . ?
O13A Na2 O11 S001 -166.4(4) . . . . ?
O10 Na2 O11 S001 19.3(4) . . . . ?
O10A Na2 O11 S001 -97.7(4) . . . . ?
O1A Na2 O11 S001 124.9(4) . . . . ?
O7B Na2 O11 S001 -62.7(7) . . . . ?
O13B Na2 O11 S001 177.8(6) . . . . ?
O1B Na2 O11 S001 111.4(5) . . . . ?
O7A Na2 O11 S001 -40.6(5) . . . . ?
O4B Na2 O13A C12A -131.0(7) . . . . ?
O10B Na2 O13A C12A -18.5(7) . . . . ?
O4A Na2 O13A C12A -148.3(6) . . . . ?
O10 Na2 O13A C12A 78.1(8) . . . . ?
O10A Na2 O13A C12A -28.4(6) . . . . ?
O1A Na2 O13A C12A 154.9(6) . . . . ?
O7B Na2 O13A C12A -60.5(7) . . . . ?
O11 Na2 O13A C12A 64.8(6) . . . . ?
O13B Na2 O13A C12A 154(2) . . . . ?
O1B Na2 O13A C12A 163.6(7) . . . . ?
O7A Na2 O13A C12A -75.1(6) . . . . ?
O4B Na2 O13A C14A 107.6(7) . . . . ?
O10B Na2 O13A C14A -140.0(8) . . . . ?
O4A Na2 O13A C14A 90.2(6) . . . . ?
O10 Na2 O13A C14A -43.4(9) . . . . ?
O10A Na2 O13A C14A -149.9(6) . . . . ?
O1A Na2 O13A C14A 33.4(5) . . . . ?
O7B Na2 O13A C14A 178.0(7) . . . . ?
O11 Na2 O13A C14A -56.7(6) . . . . ?
O13B Na2 O13A C14A 32.4(19) . . . . ?
O1B Na2 O13A C14A 42.1(7) . . . . ?
O7A Na2 O13A C14A 163.4(5) . . . . ?
O4B Na2 O13B C14B 89.5(17) . . . . ?
O10B Na2 O13B C14B -154.6(18) . . . . ?
O4A Na2 O13B C14B 73.5(16) . . . . ?
O13A Na2 O13B C14B -161(3) . . . . ?
O10 Na2 O13B C14B -30(2) . . . . ?
O10A Na2 O13B C14B -163.0(17) . . . . ?
O1A Na2 O13B C14B 20.3(15) . . . . ?
O7B Na2 O13B C14B 161.0(16) . . . . ?
O11 Na2 O13B C14B -71.8(16) . . . . ?
O1B Na2 O13B C14B 29.6(16) . . . . ?
O7A Na2 O13B C14B 141.6(15) . . . . ?
O4B Na2 O13B C12B -150.8(15) . . . . ?
O10B Na2 O13B C12B -34.9(15) . . . . ?
O4A Na2 O13B C12B -166.8(15) . . . . ?
O13A Na2 O13B C12B -41.2(16) . . . . ?
O10 Na2 O13B C12B 89.6(17) . . . . ?
O10A Na2 O13B C12B -43.3(15) . . . . ?
O1A Na2 O13B C12B 140.0(18) . . . . ?
O7B Na2 O13B C12B -79.3(17) . . . . ?
O11 Na2 O13B C12B 47.9(15) . . . . ?
O1B Na2 O13B C12B 149.2(17) . . . . ?
O7A Na2 O13B C12B -98.7(16) . . . . ?
O11 S001 N12 S002 23.1(4) . . . . ?
O8 S001 N12 S002 157.0(4) . . . . ?
C20E S001 N12 S002 -90.6(5) . . . . ?
C20F S001 N12 S002 -89.9(5) . . . . ?
O9 S002 N12 S001 -123.2(4) . . . . ?
O10 S002 N12 S001 15.8(4) . . . . ?
C16C S002 N12 S001 132.7(4) . . . . ?
C16D S002 N12 S001 119.9(5) . . . . ?
C15A O1A C2A C3A 158.3(8) . . . . ?
Na2 O1A C2A C3A 23.1(10) . . . . ?
C15B O1B C2B C3B 150(2) . . . . ?
Na2 O1B C2B C3B 14(2) . . . . ?
C5A O4A C3A C2A -177.7(8) . . . . ?
Na2 O4A C3A C2A 63.3(8) . . . . ?
C5A O4A C3A Na2 119.0(7) . . . . ?
O1A C2A C3A O4A -59.4(11) . . . . ?
O1A C2A C3A Na2 -16.6(7) . . . . ?
O4B Na2 C3A O4A -4.0(8) . . . . ?
O10B Na2 C3A O4A 60.5(11) . . . . ?
O13A Na2 C3A O4A 95.4(5) . . . . ?
O10 Na2 C3A O4A -108.1(5) . . . . ?
O10A Na2 C3A O4A 15.8(8) . . . . ?
O1A Na2 C3A O4A 133.0(7) . . . . ?
O7B Na2 C3A O4A -17.5(7) . . . . ?
O11 Na2 C3A O4A -171.1(5) . . . . ?
O13B Na2 C3A O4A 103.5(7) . . . . ?
O1B Na2 C3A O4A 136.9(11) . . . . ?
O7A Na2 C3A O4A -25.1(5) . . . . ?
O4B Na2 C3A C2A -125.1(9) . . . . ?
O10B Na2 C3A C2A -60.7(11) . . . . ?
O4A Na2 C3A C2A -121.2(9) . . . . ?
O13A Na2 C3A C2A -25.8(6) . . . . ?
O10 Na2 C3A C2A 130.7(6) . . . . ?
O10A Na2 C3A C2A -105.4(7) . . . . ?
O1A Na2 C3A C2A 11.8(5) . . . . ?
O7B Na2 C3A C2A -138.7(7) . . . . ?
O11 Na2 C3A C2A 67.7(6) . . . . ?
O13B Na2 C3A C2A -17.7(7) . . . . ?
O1B Na2 C3A C2A 15.8(9) . . . . ?
O7A Na2 C3A C2A -146.3(6) . . . . ?
C5B O4B C3B C2B -180(2) . . . . ?
Na2 O4B C3B C2B 60(2) . . . . ?
C5B O4B C3B Na2 120.5(19) . . . . ?
O1B C2B C3B O4B -50(3) . . . . ?
O1B C2B C3B Na2 -10.0(18) . . . . ?
O10B Na2 C3B O4B 27.1(18) . . . . ?
O4A Na2 C3B O4B 27.7(17) . . . . ?
O13A Na2 C3B O4B 81.1(13) . . . . ?
O10 Na2 C3B O4B -119.4(13) . . . . ?
O10A Na2 C3B O4B -4.7(16) . . . . ?
O1A Na2 C3B O4B 128.9(14) . . . . ?
O7B Na2 C3B O4B -25.8(13) . . . . ?
O11 Na2 C3B O4B -170.7(10) . . . . ?
O13B Na2 C3B O4B 93.0(13) . . . . ?
O1B Na2 C3B O4B 134.3(16) . . . . ?
O7A Na2 C3B O4B -33.0(12) . . . . ?
O4B Na2 C3B C2B -127(2) . . . . ?
O10B Na2 C3B C2B -100.2(16) . . . . ?
O4A Na2 C3B C2B -100(3) . . . . ?
O13A Na2 C3B C2B -46.3(15) . . . . ?
O10 Na2 C3B C2B 113.2(14) . . . . ?
O10A Na2 C3B C2B -132.0(13) . . . . ?
O1A Na2 C3B C2B 1.5(13) . . . . ?
O7B Na2 C3B C2B -153.1(15) . . . . ?
O11 Na2 C3B C2B 61.9(16) . . . . ?
O13B Na2 C3B C2B -34.3(15) . . . . ?
O1B Na2 C3B C2B 7.0(13) . . . . ?
O7A Na2 C3B C2B -160.4(15) . . . . ?
C3A O4A C5A C6A -178.1(8) . . . . ?
Na2 O4A C5A C6A -61.9(7) . . . . ?
C3B O4B C5B C6B -176.1(19) . . . . ?
Na2 O4B C5B C6B -62.4(19) . . . . ?
C8A O7A C6A C5A -163.5(8) . . . . ?
Na2 O7A C6A C5A -34.1(9) . . . . ?
O4A C5A C6A O7A 63.7(9) . . . . ?
C8B O7B C6B C5B -157(2) . . . . ?
Na2 O7B C6B C5B -36(2) . . . . ?
O4B C5B C6B O7B 64(3) . . . . ?
C6A O7A C8A C9A 172.3(8) . . . . ?
Na2 O7A C8A C9A 43.4(10) . . . . ?
C6B O7B C8B C9B 141(3) . . . . ?
Na2 O7B C8B C9B 22(3) . . . . ?
C11A O10A C9A C8A -96.1(12) . . . . ?
Na2 O10A C9A C8A 42.2(11) . . . . ?
O7A C8A C9A O10A -56.7(12) . . . . ?
C11B O10B C9B C8B -140(3) . . . . ?
Na2 O10B C9B C8B -14(3) . . . . ?
Na2 O10B C9B C11B 127(2) . . . . ?
O7B C8B C9B O10B -7(4) . . . . ?
O7B C8B C9B C11B -46(5) . . . . ?
C9A O10A C11A C12A 179.9(9) . . . . ?
Na2 O10A C11A C12A 40.2(10) . . . . ?
C9B O10B C11B C12B 168(2) . . . . ?
Na2 O10B C11B C12B 38(3) . . . . ?
Na2 O10B C11B C9B -130(2) . . . . ?
C8B C9B C11B O10B 62(3) . . . . ?
O10B C9B C11B C12B -24(5) . . . . ?
C8B C9B C11B C12B 38(7) . . . . ?
C14A O13A C12A C11A 174.9(8) . . . . ?
Na2 O13A C12A C11A 56.6(8) . . . . ?
O10A C11A C12A O13A -65.7(11) . . . . ?
C14B O13B C12B C11B -176(2) . . . . ?
Na2 O13B C12B C11B 60.0(19) . . . . ?
O10B C11B C12B O13B -60(3) . . . . ?
C9B C11B C12B O13B -43(5) . . . . ?
C12A O13A C14A C15A -179.9(8) . . . . ?
Na2 O13A C14A C15A -59.2(8) . . . . ?
C12A O13A C14A Na2 -120.7(8) . . . . ?
O4B Na2 C14A O13A -83.0(7) . . . . ?
O10B Na2 C14A O13A 30.7(7) . . . . ?
O4A Na2 C14A O13A -98.2(6) . . . . ?
O10 Na2 C14A O13A 156.9(5) . . . . ?
O10A Na2 C14A O13A 27.9(6) . . . . ?
O1A Na2 C14A O13A -136.7(7) . . . . ?
O7B Na2 C14A O13A -2.6(9) . . . . ?
O11 Na2 C14A O13A 118.1(6) . . . . ?
O13B Na2 C14A O13A -35.0(16) . . . . ?
O1B Na2 C14A O13A -132.7(8) . . . . ?
O7A Na2 C14A O13A -24.5(8) . . . . ?
O4B Na2 C14A C15A 42.9(8) . . . . ?
O10B Na2 C14A C15A 156.6(8) . . . . ?
O4A Na2 C14A C15A 27.7(6) . . . . ?
O13A Na2 C14A C15A 125.9(9) . . . . ?
O10 Na2 C14A C15A -77.2(6) . . . . ?
O10A Na2 C14A C15A 153.8(6) . . . . ?
O1A Na2 C14A C15A -10.8(5) . . . . ?
O7B Na2 C14A C15A 123.3(8) . . . . ?
O11 Na2 C14A C15A -116.0(6) . . . . ?
O13B Na2 C14A C15A 90.9(18) . . . . ?
O1B Na2 C14A C15A -6.8(7) . . . . ?
O7A Na2 C14A C15A 101.4(6) . . . . ?
C12B O13B C14B C15B -175(2) . . . . ?
Na2 O13B C14B C15B -48(3) . . . . ?
C2A O1A C15A C14A -155.5(8) . . . . ?
Na2 O1A C15A C14A -21.5(10) . . . . ?
O13A C14A C15A O1A 55.0(11) . . . . ?
Na2 C14A C15A O1A 15.0(7) . . . . ?
C2B O1B C15B C14B -151(2) . . . . ?
Na2 O1B C15B C14B -15(3) . . . . ?
O13B C14B C15B O1B 42(3) . . . . ?
O9 S002 C16C F19C -177.6(5) . . . . ?
O10 S002 C16C F19C 59.7(5) . . . . ?
N12 S002 C16C F19C -63.7(5) . . . . ?
C16D S002 C16C F19C -18.5(14) . . . . ?
O9 S002 C16C F18C 62.7(5) . . . . ?
O10 S002 C16C F18C -60.0(5) . . . . ?
N12 S002 C16C F18C 176.7(5) . . . . ?
C16D S002 C16C F18C -138.2(17) . . . . ?
O9 S002 C16C F17C -57.4(6) . . . . ?
O10 S002 C16C F17C 179.9(5) . . . . ?
N12 S002 C16C F17C 56.6(5) . . . . ?
C16D S002 C16C F17C 101.7(17) . . . . ?
O9 S002 C16D F17D -54.7(9) . . . . ?
O10 S002 C16D F17D 176.3(7) . . . . ?
N12 S002 C16D F17D 59.4(8) . . . . ?
C16C S002 C16D F17D -77.5(16) . . . . ?
O9 S002 C16D F18D 64.1(8) . . . . ?
O10 S002 C16D F18D -65.0(7) . . . . ?
N12 S002 C16D F18D 178.1(7) . . . . ?
C16C S002 C16D F18D 41.2(14) . . . . ?
O9 S002 C16D F19D -177.9(7) . . . . ?
O10 S002 C16D F19D 53.0(8) . . . . ?
N12 S002 C16D F19D -63.9(8) . . . . ?
C16C S002 C16D F19D 159(2) . . . . ?
O11 S001 C20E F21E 178.2(6) . . . . ?
O8 S001 C20E F21E 58.3(7) . . . . ?
N12 S001 C20E F21E -59.0(7) . . . . ?
C20F S001 C20E F21E -61(2) . . . . ?
O11 S001 C20E F22E -60.7(6) . . . . ?
O8 S001 C20E F22E 179.5(6) . . . . ?
N12 S001 C20E F22E 62.1(7) . . . . ?
C20F S001 C20E F22E 60(2) . . . . ?
O11 S001 C20E F23E 58.3(6) . . . . ?
O8 S001 C20E F23E -61.6(6) . . . . ?
N12 S001 C20E F23E -178.9(5) . . . . ?
C20F S001 C20E F23E 179(2) . . . . ?
O11 S001 C20F F21F -173.7(6) . . . . ?
O8 S001 C20F F21F 59.4(7) . . . . ?
N12 S001 C20F F21F -54.4(7) . . . . ?
C20E S001 C20F F21F 124(2) . . . . ?
O11 S001 C20F F23F 67.6(7) . . . . ?
O8 S001 C20F F23F -59.2(7) . . . . ?
N12 S001 C20F F23F -173.0(6) . . . . ?
C20E S001 C20F F23F 4.9(18) . . . . ?
O11 S001 C20F F22F -54.1(8) . . . . ?
O8 S001 C20F F22F 179.0(7) . . . . ?
N12 S001 C20F F22F 65.2(7) . . . . ?
C20E S001 C20F F22F -117(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_Na15C5_NTf2_296K
_database_code_depnum_ccdc_archive 'CCDC 2265322'
loop_
_audit_author_name
_audit_author_address
'Subham Ranjan'
;Yokohama City University
Japan
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 F6 N Na O9 S2'
_chemical_formula_weight         523.40

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.292(13)
_cell_length_b                   9.039(4)
_cell_length_c                   18.545(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.231(14)
_cell_angle_gamma                90.00
_cell_volume                     4512(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3907
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      25.015

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7459
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16823
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3907
_reflns_number_gt                2607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_reduction        'SAINT (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3907
_refine_ls_number_parameters     488
_refine_ls_number_restraints     1932
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.1478
_refine_ls_wR_factor_ref         0.4546
_refine_ls_wR_factor_gt          0.4292
_refine_ls_goodness_of_fit_ref   3.055
_refine_ls_restrained_S_all      3.627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O9 O 0.3503(3) 0.2225(10) 0.1758(5) 0.113(3) Uani 1 1 d U . .
S1 S 0.37170(10) 0.2518(2) 0.25756(14) 0.0743(10) Uani 1 1 d U . .
S2 S 0.39750(8) 0.5109(3) 0.34613(15) 0.0790(10) Uani 1 1 d U . .
Na9 Na 0.34629(11) 0.2398(3) 0.43344(17) 0.0657(11) Uani 1 1 d DU . .
F1A F 0.4637(5) 0.6937(15) 0.4363(7) 0.107(4) Uani 0.50 1 d PDU A 1
F2A F 0.4599(5) 0.6795(14) 0.3201(7) 0.100(4) Uani 0.50 1 d PDU A 1
F3A F 0.4927(5) 0.5053(14) 0.4012(8) 0.106(4) Uani 0.50 1 d PDU A 1
C4A C 0.4568(6) 0.6030(15) 0.3778(8) 0.096(4) Uani 0.50 1 d PDU A 1
F5A F 0.4512(5) 0.1119(19) 0.2606(9) 0.125(4) Uani 0.50 1 d PDU B 1
F6A F 0.3976(6) -0.0249(16) 0.2769(10) 0.137(5) Uani 0.50 1 d PDU B 1
F7A F 0.4412(7) 0.1191(19) 0.3681(9) 0.134(5) Uani 0.50 1 d PDU B 1
C8A C 0.4184(7) 0.106(2) 0.2921(10) 0.132(5) Uani 0.50 1 d PDU B 1
F1B F 0.4812(5) 0.6331(15) 0.4326(7) 0.111(4) Uani 0.50 1 d PDU A 2
F2B F 0.4740(6) 0.6159(16) 0.3143(7) 0.110(4) Uani 0.50 1 d PDU A 2
F3B F 0.4944(6) 0.4290(15) 0.3889(9) 0.118(4) Uani 0.50 1 d PDU A 2
C4B C 0.4666(7) 0.5473(15) 0.3708(8) 0.101(4) Uani 0.50 1 d PDU A 2
F5B F 0.4614(8) 0.205(2) 0.2658(12) 0.161(6) Uani 0.50 1 d PDU B 2
F6B F 0.4255(7) 0.0143(17) 0.2846(11) 0.147(5) Uani 0.50 1 d PDU B 2
F7B F 0.4555(7) 0.1753(19) 0.3749(9) 0.133(5) Uani 0.50 1 d PDU B 2
C8B C 0.4330(7) 0.1549(19) 0.2996(10) 0.133(5) Uani 0.50 1 d PDU B 2
O8 O 0.3702(4) 0.6450(10) 0.3253(6) 0.137(3) Uani 1 1 d U A .
O6 O 0.3440(3) 0.2077(8) 0.3008(4) 0.091(2) Uani 1 1 d U A .
O7 O 0.3978(3) 0.4297(8) 0.4122(4) 0.090(2) Uani 1 1 d U A .
N1 N 0.3904(3) 0.4143(8) 0.2722(4) 0.078(2) Uani 1 1 d U A .
C1C C 0.4232(7) 0.1021(13) 0.5971(6) 0.136(4) Uani 0.682(7) 1 d PDU A 1
H1CA H 0.3997 0.0712 0.6191 0.164 Uiso 0.682(7) 1 calc PR A 1
H1CB H 0.4560 0.1048 0.6393 0.164 Uiso 0.682(7) 1 calc PR A 1
C2C C 0.4232(5) -0.0097(11) 0.5364(8) 0.138(4) Uani 0.682(7) 1 d PDU A 1
H2CA H 0.4520 0.0068 0.5240 0.165 Uiso 0.682(7) 1 calc PR A 1
H2CB H 0.4258 -0.1084 0.5582 0.165 Uiso 0.682(7) 1 calc PR A 1
O1C O 0.3823(3) -0.0017(9) 0.4705(6) 0.133(3) Uani 0.682(7) 1 d PDU A 1
C4C C 0.3501(4) -0.1137(10) 0.4602(11) 0.124(4) Uani 0.682(7) 1 d PDU A 1
H4CA H 0.3437 -0.1256 0.5074 0.149 Uiso 0.682(7) 1 calc PR A 1
H4CB H 0.3648 -0.2047 0.4517 0.149 Uiso 0.682(7) 1 calc PR A 1
C5C C 0.3008(4) -0.0861(10) 0.3902(9) 0.117(3) Uani 0.682(7) 1 d PDU A 1
H5CA H 0.3059 -0.0934 0.3417 0.140 Uiso 0.682(7) 1 calc PR A 1
H5CB H 0.2768 -0.1608 0.3893 0.140 Uiso 0.682(7) 1 calc PR A 1
O2C O 0.2833(3) 0.0479(8) 0.3956(6) 0.103(3) Uani 0.682(7) 1 d PDU A 1
C7C C 0.2429(4) 0.0901(10) 0.3313(9) 0.111(3) Uani 0.682(7) 1 d PDU A 1
H7CA H 0.2160 0.0200 0.3218 0.133 Uiso 0.682(7) 1 calc PR A 1
H7CB H 0.2512 0.0910 0.2856 0.133 Uiso 0.682(7) 1 calc PR A 1
C8C C 0.2261(3) 0.2438(11) 0.3441(11) 0.114(4) Uani 0.682(7) 1 d PDU A 1
H8CA H 0.2033 0.2822 0.2940 0.136 Uiso 0.682(7) 1 calc PR A 1
H8CB H 0.2082 0.2354 0.3781 0.136 Uiso 0.682(7) 1 calc PR A 1
O3C O 0.2634(3) 0.3409(9) 0.3759(5) 0.105(3) Uani 0.682(7) 1 d PDU A 1
C10C C 0.2527(4) 0.4490(15) 0.4160(8) 0.118(4) Uani 0.682(7) 1 d PDU A 1
H10A H 0.2304 0.4099 0.4384 0.142 Uiso 0.682(7) 1 calc PR A 1
H10B H 0.2352 0.5269 0.3797 0.142 Uiso 0.682(7) 1 calc PR A 1
C11C C 0.2972(5) 0.5159(13) 0.4812(8) 0.115(3) Uani 0.682(7) 1 d PDU A 1
H11A H 0.3136 0.5847 0.4590 0.137 Uiso 0.682(7) 1 calc PR A 1
H11B H 0.2862 0.5707 0.5164 0.137 Uiso 0.682(7) 1 calc PR A 1
O4C O 0.3297(3) 0.4101(11) 0.5220(5) 0.111(3) Uani 0.682(7) 1 d PDU A 1
C13C C 0.3718(4) 0.4653(12) 0.5769(7) 0.109(3) Uani 0.682(7) 1 d PDU A 1
H13A H 0.3646 0.5259 0.6143 0.131 Uiso 0.682(7) 1 calc PR A 1
H13B H 0.3898 0.5243 0.5531 0.131 Uiso 0.682(7) 1 calc PR A 1
C14C C 0.4006(6) 0.3308(15) 0.6154(5) 0.119(3) Uani 0.682(7) 1 d PDU A 1
H14A H 0.4315 0.3619 0.6568 0.143 Uiso 0.682(7) 1 calc PR A 1
H14B H 0.3819 0.2764 0.6397 0.143 Uiso 0.682(7) 1 calc PR A 1
O5C O 0.4111(4) 0.2388(10) 0.5665(5) 0.122(3) Uani 0.682(7) 1 d PDU A 1
C1D C 0.4101(12) 0.0108(18) 0.5710(10) 0.132(4) Uani 0.318(7) 1 d PDU A 2
H1DA H 0.4062 -0.0030 0.6201 0.158 Uiso 0.318(7) 1 calc PR A 2
H1DB H 0.4427 -0.0265 0.5784 0.158 Uiso 0.318(7) 1 calc PR A 2
C2D C 0.3728(11) -0.0818(15) 0.5114(12) 0.133(4) Uani 0.318(7) 1 d PDU A 2
H2DA H 0.3871 -0.1788 0.5117 0.159 Uiso 0.318(7) 1 calc PR A 2
H2DB H 0.3446 -0.0945 0.5259 0.159 Uiso 0.318(7) 1 calc PR A 2
O1D O 0.3563(6) -0.0270(10) 0.4378(10) 0.131(4) Uani 0.318(7) 1 d PDU A 2
C4D C 0.3184(7) -0.1021(12) 0.3867(15) 0.117(4) Uani 0.318(7) 1 d PDU A 2
H4DA H 0.3119 -0.1858 0.4141 0.140 Uiso 0.318(7) 1 calc PR A 2
H4DB H 0.3287 -0.1416 0.3469 0.140 Uiso 0.318(7) 1 calc PR A 2
C5D C 0.2710(6) -0.0227(17) 0.3465(16) 0.114(4) Uani 0.318(7) 1 d PDU A 2
H5DA H 0.2669 -0.0037 0.2928 0.137 Uiso 0.318(7) 1 calc PR A 2
H5DB H 0.2440 -0.0867 0.3447 0.137 Uiso 0.318(7) 1 calc PR A 2
O2D O 0.2672(4) 0.1071(14) 0.3799(12) 0.114(4) Uani 0.318(7) 1 d PDU A 2
C7D C 0.2298(4) 0.192(2) 0.3315(17) 0.113(4) Uani 0.318(7) 1 d PDU A 2
H7DA H 0.1985 0.1471 0.3258 0.136 Uiso 0.318(7) 1 calc PR A 2
H7DB H 0.2313 0.1926 0.2801 0.136 Uiso 0.318(7) 1 calc PR A 2
C8D C 0.2312(4) 0.347(2) 0.3591(17) 0.116(4) Uani 0.318(7) 1 d PDU A 2
H8DA H 0.2146 0.4091 0.3136 0.140 Uiso 0.318(7) 1 calc PR A 2
H8DB H 0.2120 0.3516 0.3914 0.140 Uiso 0.318(7) 1 calc PR A 2
O3D O 0.2758(4) 0.4035(14) 0.3998(9) 0.111(4) Uani 0.318(7) 1 d PDU A 2
C10D C 0.2771(7) 0.503(2) 0.4533(14) 0.111(4) Uani 0.318(7) 1 d PDU A 2
H10C H 0.2504 0.4809 0.4702 0.134 Uiso 0.318(7) 1 calc PR A 2
H10D H 0.2702 0.5995 0.4284 0.134 Uiso 0.318(7) 1 calc PR A 2
C11D C 0.3245(8) 0.513(2) 0.5245(11) 0.110(4) Uani 0.318(7) 1 d PDU A 2
H11C H 0.3472 0.5789 0.5137 0.132 Uiso 0.318(7) 1 calc PR A 2
H11D H 0.3177 0.5549 0.5674 0.132 Uiso 0.318(7) 1 calc PR A 2
O4D O 0.3465(7) 0.3788(18) 0.5465(7) 0.110(4) Uani 0.318(7) 1 d PDU A 2
C13D C 0.3928(9) 0.391(2) 0.6029(9) 0.113(4) Uani 0.318(7) 1 d PDU A 2
H13C H 0.3922 0.4390 0.6493 0.135 Uiso 0.318(7) 1 calc PR A 2
H13D H 0.4141 0.4478 0.5841 0.135 Uiso 0.318(7) 1 calc PR A 2
C14D C 0.4102(12) 0.236(2) 0.6197(6) 0.123(4) Uani 0.318(7) 1 d PDU A 2
H14C H 0.4439 0.2365 0.6592 0.147 Uiso 0.318(7) 1 calc PR A 2
H14D H 0.3896 0.1855 0.6422 0.147 Uiso 0.318(7) 1 calc PR A 2
O5D O 0.4095(6) 0.1562(16) 0.5573(7) 0.129(4) Uani 0.318(7) 1 d PDU A 2


_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
O9 S1 1.419(8) . ?
S1 O6 1.404(7) . ?
S1 N1 1.554(8) . ?
S1 C8A 1.82(2) . ?
S1 C8B 1.87(2) . ?
S2 O8 1.419(9) . ?
S2 O7 1.425(7) . ?
S2 N1 1.568(8) . ?
S2 C4A 1.803(18) . ?
S2 C4B 1.920(19) . ?
Na9 O1C 2.404(8) . ?
Na9 O3C 2.412(7) . ?
Na9 O3D 2.414(9) . ?
Na9 O7 2.418(7) . ?
Na9 O2C 2.426(7) . ?
Na9 O1D 2.427(9) . ?
Na9 O5D 2.434(9) . ?
Na9 O4C 2.435(8) . ?
Na9 O4D 2.443(9) . ?
Na9 O2D 2.446(9) . ?
Na9 O5C 2.450(8) . ?
Na9 O6 2.452(7) . ?
F1A C4A 1.310(9) . ?
F2A C4A 1.307(10) . ?
F3A C4A 1.309(10) . ?
F5A C8A 1.306(10) . ?
F6A C8A 1.309(10) . ?
F7A C8A 1.305(10) . ?
F1B C4B 1.307(9) . ?
F2B C4B 1.307(10) . ?
F3B C4B 1.305(10) . ?
F5B C8B 1.303(10) . ?
F6B C8B 1.302(10) . ?
F7B C8B 1.301(10) . ?
C1C O5C 1.347(9) . ?
C1C C2C 1.513(10) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C O1C 1.334(8) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
O1C C4C 1.345(9) . ?
C4C C5C 1.534(10) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C5C O2C 1.335(8) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
O2C C7C 1.362(9) . ?
C7C C8C 1.522(9) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C8C O3C 1.343(8) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
O3C C10C 1.339(8) . ?
C10C C11C 1.510(9) . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
C11C O4C 1.351(9) . ?
C11C H11A 0.9700 . ?
C11C H11B 0.9700 . ?
O4C C13C 1.347(9) . ?
C13C C14C 1.492(10) . ?
C13C H13A 0.9700 . ?
C13C H13B 0.9700 . ?
C14C O5C 1.353(9) . ?
C14C H14A 0.9700 . ?
C14C H14B 0.9700 . ?
C1D O5D 1.337(9) . ?
C1D C2D 1.470(10) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D O1D 1.349(10) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
O1D C4D 1.328(8) . ?
C4D C5D 1.476(10) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C5D O2D 1.352(10) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
O2D C7D 1.346(10) . ?
C7D C8D 1.489(10) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8D O3D 1.328(9) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
O3D C10D 1.329(9) . ?
C10D C11D 1.494(10) . ?
C10D H10C 0.9700 . ?
C10D H10D 0.9700 . ?
C11D O4D 1.359(10) . ?
C11D H11C 0.9700 . ?
C11D H11D 0.9700 . ?
O4D C13D 1.351(10) . ?
C13D C14D 1.485(11) . ?
C13D H13C 0.9700 . ?
C13D H13D 0.9700 . ?
C14D O5D 1.357(10) . ?
C14D H14C 0.9700 . ?
C14D H14D 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
O6 S1 O9 116.5(5) . . ?
O6 S1 N1 114.3(4) . . ?
O9 S1 N1 109.9(5) . . ?
O6 S1 C8A 96.7(6) . . ?
O9 S1 C8A 101.2(6) . . ?
N1 S1 C8A 117.2(6) . . ?
O6 S1 C8B 107.8(6) . . ?
O9 S1 C8B 107.8(6) . . ?
N1 S1 C8B 98.9(6) . . ?
C8A S1 C8B 18.4(7) . . ?
O8 S2 O7 119.1(6) . . ?
O8 S2 N1 111.8(5) . . ?
O7 S2 N1 114.7(4) . . ?
O8 S2 C4A 93.5(6) . . ?
O7 S2 C4A 106.2(5) . . ?
N1 S2 C4A 108.7(5) . . ?
O8 S2 C4B 110.3(6) . . ?
O7 S2 C4B 103.6(5) . . ?
N1 S2 C4B 93.9(5) . . ?
C4A S2 C4B 18.8(5) . . ?
O1C Na9 O3C 136.2(3) . . ?
O1C Na9 O3D 149.8(5) . . ?
O3C Na9 O3D 17.2(3) . . ?
O1C Na9 O7 117.4(3) . . ?
O3C Na9 O7 104.0(3) . . ?
O3D Na9 O7 92.7(5) . . ?
O1C Na9 O2C 68.36(19) . . ?
O3C Na9 O2C 67.96(19) . . ?
O3D Na9 O2C 83.5(4) . . ?
O7 Na9 O2C 155.9(3) . . ?
O1C Na9 O1D 19.0(3) . . ?
O3C Na9 O1D 118.6(4) . . ?
O3D Na9 O1D 134.2(4) . . ?
O7 Na9 O1D 129.5(5) . . ?
O2C Na9 O1D 50.8(4) . . ?
O1C Na9 O5D 50.5(3) . . ?
O3C Na9 O5D 142.5(5) . . ?
O3D Na9 O5D 133.6(4) . . ?
O7 Na9 O5D 94.8(5) . . ?
O2C Na9 O5D 105.1(5) . . ?
O1D Na9 O5D 67.8(2) . . ?
O1C Na9 O4C 124.3(4) . . ?
O3C Na9 O4C 68.0(2) . . ?
O3D Na9 O4C 53.8(4) . . ?
O7 Na9 O4C 88.0(3) . . ?
O2C Na9 O4C 108.4(4) . . ?
O1D Na9 O4C 131.2(6) . . ?
O5D Na9 O4C 80.8(4) . . ?
O1C Na9 O4D 111.7(4) . . ?
O3C Na9 O4D 81.2(4) . . ?
O3D Na9 O4D 67.6(2) . . ?
O7 Na9 O4D 89.1(5) . . ?
O2C Na9 O4D 111.1(6) . . ?
O1D Na9 O4D 121.5(6) . . ?
O5D Na9 O4D 66.8(3) . . ?
O4C Na9 O4D 14.0(4) . . ?
O1C Na9 O2D 84.8(4) . . ?
O3C Na9 O2D 51.6(4) . . ?
O3D Na9 O2D 67.6(2) . . ?
O7 Na9 O2D 146.6(5) . . ?
O2C Na9 O2D 16.4(3) . . ?
O1D Na9 O2D 67.0(2) . . ?
O5D Na9 O2D 118.5(6) . . ?
O4C Na9 O2D 100.1(5) . . ?
O4D Na9 O2D 106.4(7) . . ?
O1C Na9 O5C 68.30(19) . . ?
O3C Na9 O5C 133.8(3) . . ?
O3D Na9 O5C 120.5(4) . . ?
O7 Na9 O5C 83.2(3) . . ?
O2C Na9 O5C 119.2(3) . . ?
O1D Na9 O5C 85.8(3) . . ?
O5D Na9 O5C 18.0(3) . . ?
O4C Na9 O5C 66.7(2) . . ?
O4D Na9 O5C 53.0(4) . . ?
O2D Na9 O5C 129.9(6) . . ?
O1C Na9 O6 90.8(3) . . ?
O3C Na9 O6 88.7(3) . . ?
O3D Na9 O6 97.5(5) . . ?
O7 Na9 O6 72.1(2) . . ?
O2C Na9 O6 84.8(3) . . ?
O1D Na9 O6 82.6(5) . . ?
O5D Na9 O6 128.3(5) . . ?
O4C Na9 O6 144.8(3) . . ?
O4D Na9 O6 155.8(5) . . ?
O2D Na9 O6 83.6(6) . . ?
O5C Na9 O6 135.6(3) . . ?
F2A C4A F3A 108.8(10) . . ?
F2A C4A F1A 108.0(10) . . ?
F3A C4A F1A 107.8(10) . . ?
F2A C4A S2 110.3(11) . . ?
F3A C4A S2 109.9(11) . . ?
F1A C4A S2 111.9(11) . . ?
F7A C8A F5A 109.0(11) . . ?
F7A C8A F6A 108.2(11) . . ?
F5A C8A F6A 107.6(11) . . ?
F7A C8A S1 107.9(12) . . ?
F5A C8A S1 113.2(12) . . ?
F6A C8A S1 110.8(13) . . ?
F3B C4B F1B 107.8(10) . . ?
F3B C4B F2B 108.1(10) . . ?
F1B C4B F2B 108.7(10) . . ?
F3B C4B S2 114.4(12) . . ?
F1B C4B S2 105.1(11) . . ?
F2B C4B S2 112.5(11) . . ?
F7B C8B F6B 109.9(11) . . ?
F7B C8B F5B 108.6(11) . . ?
F6B C8B F5B 108.6(11) . . ?
F7B C8B S1 112.2(13) . . ?
F6B C8B S1 108.3(13) . . ?
F5B C8B S1 109.1(14) . . ?
S1 O6 Na9 138.2(4) . . ?
S2 O7 Na9 135.5(4) . . ?
S1 N1 S2 126.5(5) . . ?
O5C C1C C2C 112.1(8) . . ?
O5C C1C H1CA 109.2 . . ?
C2C C1C H1CA 109.2 . . ?
O5C C1C H1CB 109.2 . . ?
C2C C1C H1CB 109.2 . . ?
H1CA C1C H1CB 107.9 . . ?
O1C C2C C1C 112.5(7) . . ?
O1C C2C H2CA 109.1 . . ?
C1C C2C H2CA 109.1 . . ?
O1C C2C H2CB 109.1 . . ?
C1C C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
C2C O1C C4C 114.5(9) . . ?
C2C O1C Na9 116.4(5) . . ?
C4C O1C Na9 116.0(5) . . ?
O1C C4C C5C 111.8(7) . . ?
O1C C4C H4CA 109.3 . . ?
C5C C4C H4CA 109.3 . . ?
O1C C4C H4CB 109.3 . . ?
C5C C4C H4CB 109.3 . . ?
H4CA C4C H4CB 107.9 . . ?
O2C C5C C4C 110.2(7) . . ?
O2C C5C H5CA 109.6 . . ?
C4C C5C H5CA 109.6 . . ?
O2C C5C H5CB 109.6 . . ?
C4C C5C H5CB 109.6 . . ?
H5CA C5C H5CB 108.1 . . ?
C5C O2C C7C 114.5(8) . . ?
C5C O2C Na9 113.5(5) . . ?
C7C O2C Na9 110.6(5) . . ?
O2C C7C C8C 109.9(7) . . ?
O2C C7C H7CA 109.7 . . ?
C8C C7C H7CA 109.7 . . ?
O2C C7C H7CB 109.7 . . ?
C8C C7C H7CB 109.7 . . ?
H7CA C7C H7CB 108.2 . . ?
O3C C8C C7C 114.1(6) . . ?
O3C C8C H8CA 108.7 . . ?
C7C C8C H8CA 108.7 . . ?
O3C C8C H8CB 108.7 . . ?
C7C C8C H8CB 108.7 . . ?
H8CA C8C H8CB 107.6 . . ?
C10C O3C C8C 113.1(8) . . ?
C10C O3C Na9 116.5(4) . . ?
C8C O3C Na9 116.7(4) . . ?
O3C C10C C11C 114.8(6) . . ?
O3C C10C H10A 108.6 . . ?
C11C C10C H10A 108.6 . . ?
O3C C10C H10B 108.6 . . ?
C11C C10C H10B 108.6 . . ?
H10A C10C H10B 107.5 . . ?
O4C C11C C10C 111.1(7) . . ?
O4C C11C H11A 109.4 . . ?
C10C C11C H11A 109.4 . . ?
O4C C11C H11B 109.4 . . ?
C10C C11C H11B 109.4 . . ?
H11A C11C H11B 108.0 . . ?
C13C O4C C11C 113.2(8) . . ?
C13C O4C Na9 112.2(6) . . ?
C11C O4C Na9 110.8(6) . . ?
O4C C13C C14C 103.6(9) . . ?
O4C C13C H13A 111.0 . . ?
C14C C13C H13A 111.0 . . ?
O4C C13C H13B 111.0 . . ?
C14C C13C H13B 111.0 . . ?
H13A C13C H13B 109.0 . . ?
O5C C14C C13C 114.6(8) . . ?
O5C C14C H14A 108.6 . . ?
C13C C14C H14A 108.6 . . ?
O5C C14C H14B 108.6 . . ?
C13C C14C H14B 108.6 . . ?
H14A C14C H14B 107.6 . . ?
C1C O5C C14C 112.0(9) . . ?
C1C O5C Na9 113.5(6) . . ?
C14C O5C Na9 112.4(6) . . ?
O5D C1D C2D 117.8(7) . . ?
O5D C1D H1DA 107.8 . . ?
C2D C1D H1DA 107.8 . . ?
O5D C1D H1DB 107.8 . . ?
C2D C1D H1DB 107.8 . . ?
H1DA C1D H1DB 107.2 . . ?
O1D C2D C1D 114.5(9) . . ?
O1D C2D H2DA 108.6 . . ?
C1D C2D H2DA 108.6 . . ?
O1D C2D H2DB 108.6 . . ?
C1D C2D H2DB 108.6 . . ?
H2DA C2D H2DB 107.6 . . ?
C4D O1D C2D 113.5(10) . . ?
C4D O1D Na9 115.3(5) . . ?
C2D O1D Na9 112.9(7) . . ?
O1D C4D C5D 117.9(6) . . ?
O1D C4D H4DA 107.8 . . ?
C5D C4D H4DA 107.8 . . ?
O1D C4D H4DB 107.8 . . ?
C5D C4D H4DB 107.8 . . ?
H4DA C4D H4DB 107.2 . . ?
O2D C5D C4D 114.9(8) . . ?
O2D C5D H5DA 108.5 . . ?
C4D C5D H5DA 108.5 . . ?
O2D C5D H5DB 108.5 . . ?
C4D C5D H5DB 108.5 . . ?
H5DA C5D H5DB 107.5 . . ?
C7D O2D C5D 112.3(10) . . ?
C7D O2D Na9 112.5(7) . . ?
C5D O2D Na9 112.0(7) . . ?
O2D C7D C8D 113.6(9) . . ?
O2D C7D H7DA 108.8 . . ?
C8D C7D H7DA 108.8 . . ?
O2D C7D H7DB 108.8 . . ?
C8D C7D H7DB 108.8 . . ?
H7DA C7D H7DB 107.7 . . ?
O3D C8D C7D 116.5(7) . . ?
O3D C8D H8DA 108.2 . . ?
C7D C8D H8DA 108.2 . . ?
O3D C8D H8DB 108.2 . . ?
C7D C8D H8DB 108.2 . . ?
H8DA C8D H8DB 107.3 . . ?
C8D O3D C10D 114.7(10) . . ?
C8D O3D Na9 117.4(5) . . ?
C10D O3D Na9 116.9(5) . . ?
O3D C10D C11D 116.3(7) . . ?
O3D C10D H10C 108.2 . . ?
C11D C10D H10C 108.2 . . ?
O3D C10D H10D 108.2 . . ?
C11D C10D H10D 108.2 . . ?
H10C C10D H10D 107.4 . . ?
O4D C11D C10D 112.2(9) . . ?
O4D C11D H11C 109.2 . . ?
C10D C11D H11C 109.2 . . ?
O4D C11D H11D 109.2 . . ?
C10D C11D H11D 109.2 . . ?
H11C C11D H11D 107.9 . . ?
C13D O4D C11D 111.7(10) . . ?
C13D O4D Na9 111.6(7) . . ?
C11D O4D Na9 111.1(7) . . ?
O4D C13D C14D 103.8(13) . . ?
O4D C13D H13C 111.0 . . ?
C14D C13D H13C 111.0 . . ?
O4D C13D H13D 111.0 . . ?
C14D C13D H13D 111.0 . . ?
H13C C13D H13D 109.0 . . ?
O5D C14D C13D 115.7(9) . . ?
O5D C14D H14C 108.4 . . ?
C13D C14D H14C 108.4 . . ?
O5D C14D H14D 108.4 . . ?
C13D C14D H14D 108.4 . . ?
H14C C14D H14D 107.4 . . ?
C1D O5D C14D 111.4(10) . . ?
C1D O5D Na9 115.6(6) . . ?
C14D O5D Na9 113.0(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
O8 S2 C4A F2A -59.0(9) . . . . ?
O7 S2 C4A F2A 179.3(7) . . . . ?
N1 S2 C4A F2A 55.4(9) . . . . ?
C4B S2 C4A F2A 95(2) . . . . ?
O8 S2 C4A F3A -178.9(9) . . . . ?
O7 S2 C4A F3A 59.4(8) . . . . ?
N1 S2 C4A F3A -64.5(9) . . . . ?
C4B S2 C4A F3A -25.1(18) . . . . ?
O8 S2 C4A F1A 61.3(9) . . . . ?
O7 S2 C4A F1A -60.4(9) . . . . ?
N1 S2 C4A F1A 175.7(7) . . . . ?
C4B S2 C4A F1A -145(2) . . . . ?
O6 S1 C8A F7A -60.8(9) . . . . ?
O9 S1 C8A F7A -179.5(9) . . . . ?
N1 S1 C8A F7A 61.0(10) . . . . ?
C8B S1 C8A F7A 67(2) . . . . ?
O6 S1 C8A F5A 178.5(9) . . . . ?
O9 S1 C8A F5A 59.7(10) . . . . ?
N1 S1 C8A F5A -59.7(11) . . . . ?
C8B S1 C8A F5A -53(2) . . . . ?
O6 S1 C8A F6A 57.5(9) . . . . ?
O9 S1 C8A F6A -61.3(9) . . . . ?
N1 S1 C8A F6A 179.2(8) . . . . ?
C8B S1 C8A F6A -174(3) . . . . ?
O8 S2 C4B F3B -178.4(9) . . . . ?
O7 S2 C4B F3B 53.1(9) . . . . ?
N1 S2 C4B F3B -63.5(9) . . . . ?
C4A S2 C4B F3B 154(2) . . . . ?
O8 S2 C4B F1B 63.5(9) . . . . ?
O7 S2 C4B F1B -65.0(8) . . . . ?
N1 S2 C4B F1B 178.5(7) . . . . ?
C4A S2 C4B F1B 35.6(19) . . . . ?
O8 S2 C4B F2B -54.6(10) . . . . ?
O7 S2 C4B F2B 176.9(8) . . . . ?
N1 S2 C4B F2B 60.4(9) . . . . ?
C4A S2 C4B F2B -83(2) . . . . ?
O6 S1 C8B F7B -53.4(11) . . . . ?
O9 S1 C8B F7B -179.9(10) . . . . ?
N1 S1 C8B F7B 65.8(11) . . . . ?
C8A S1 C8B F7B -108(3) . . . . ?
O6 S1 C8B F6B 68.1(10) . . . . ?
O9 S1 C8B F6B -58.4(10) . . . . ?
N1 S1 C8B F6B -172.7(9) . . . . ?
C8A S1 C8B F6B 13(2) . . . . ?
O6 S1 C8B F5B -173.8(9) . . . . ?
O9 S1 C8B F5B 59.7(10) . . . . ?
N1 S1 C8B F5B -54.6(10) . . . . ?
C8A S1 C8B F5B 131(3) . . . . ?
O9 S1 O6 Na9 -170.3(6) . . . . ?
N1 S1 O6 Na9 -40.3(8) . . . . ?
C8A S1 O6 Na9 83.6(8) . . . . ?
C8B S1 O6 Na9 68.5(8) . . . . ?
O1C Na9 O6 S1 -100.7(7) . . . . ?
O3C Na9 O6 S1 123.2(7) . . . . ?
O3D Na9 O6 S1 108.4(8) . . . . ?
O7 Na9 O6 S1 17.9(7) . . . . ?
O2C Na9 O6 S1 -168.8(7) . . . . ?
O1D Na9 O6 S1 -117.8(8) . . . . ?
O5D Na9 O6 S1 -63.8(9) . . . . ?
O4C Na9 O6 S1 76.3(9) . . . . ?
O4D Na9 O6 S1 58.5(14) . . . . ?
O2D Na9 O6 S1 174.7(8) . . . . ?
O5C Na9 O6 S1 -41.5(9) . . . . ?
O8 S2 O7 Na9 88.4(7) . . . . ?
N1 S2 O7 Na9 -48.0(8) . . . . ?
C4A S2 O7 Na9 -168.0(6) . . . . ?
C4B S2 O7 Na9 -148.8(7) . . . . ?
O1C Na9 O7 S2 112.6(6) . . . . ?
O3C Na9 O7 S2 -52.6(7) . . . . ?
O3D Na9 O7 S2 -65.8(7) . . . . ?
O2C Na9 O7 S2 14.5(11) . . . . ?
O1D Na9 O7 S2 95.0(8) . . . . ?
O5D Na9 O7 S2 160.1(7) . . . . ?
O4C Na9 O7 S2 -119.4(6) . . . . ?
O4D Na9 O7 S2 -133.3(7) . . . . ?
O2D Na9 O7 S2 -14.1(11) . . . . ?
O5C Na9 O7 S2 173.8(6) . . . . ?
O6 Na9 O7 S2 31.2(6) . . . . ?
O6 S1 N1 S2 22.0(8) . . . . ?
O9 S1 N1 S2 155.2(6) . . . . ?
C8A S1 N1 S2 -90.1(8) . . . . ?
C8B S1 N1 S2 -92.2(8) . . . . ?
O8 S2 N1 S1 -123.9(7) . . . . ?
O7 S2 N1 S1 15.6(8) . . . . ?
C4A S2 N1 S1 134.3(7) . . . . ?
C4B S2 N1 S1 122.4(7) . . . . ?
O5C C1C C2C O1C -48.1(19) . . . . ?
C1C C2C O1C C4C -106.8(16) . . . . ?
C1C C2C O1C Na9 33.1(15) . . . . ?
O3C Na9 O1C C2C -141.9(10) . . . . ?
O3D Na9 O1C C2C -124.2(12) . . . . ?
O7 Na9 O1C C2C 59.0(11) . . . . ?
O2C Na9 O1C C2C -146.8(11) . . . . ?
O1D Na9 O1C C2C -167(2) . . . . ?
O5D Na9 O1C C2C -13.2(12) . . . . ?
O4C Na9 O1C C2C -48.7(11) . . . . ?
O4D Na9 O1C C2C -41.8(12) . . . . ?
O2D Na9 O1C C2C -147.3(12) . . . . ?
O5C Na9 O1C C2C -10.5(10) . . . . ?
O6 Na9 O1C C2C 129.2(10) . . . . ?
O3C Na9 O1C C4C -2.5(13) . . . . ?
O3D Na9 O1C C4C 15.2(15) . . . . ?
O7 Na9 O1C C4C -161.6(11) . . . . ?
O2C Na9 O1C C4C -7.4(11) . . . . ?
O1D Na9 O1C C4C -27.5(18) . . . . ?
O5D Na9 O1C C4C 126.2(13) . . . . ?
O4C Na9 O1C C4C 90.6(11) . . . . ?
O4D Na9 O1C C4C 97.6(12) . . . . ?
O2D Na9 O1C C4C -8.0(12) . . . . ?
O5C Na9 O1C C4C 128.8(12) . . . . ?
O6 Na9 O1C C4C -91.5(11) . . . . ?
C2C O1C C4C C5C 171.5(12) . . . . ?
Na9 O1C C4C C5C 31.4(17) . . . . ?
O1C C4C C5C O2C -50.6(19) . . . . ?
C4C C5C O2C C7C 172.2(12) . . . . ?
C4C C5C O2C Na9 43.8(14) . . . . ?
O1C Na9 O2C C5C -21.3(9) . . . . ?
O3C Na9 O2C C5C 162.3(10) . . . . ?
O3D Na9 O2C C5C 169.9(11) . . . . ?
O7 Na9 O2C C5C 87.6(11) . . . . ?
O1D Na9 O2C C5C -13.0(11) . . . . ?
O5D Na9 O2C C5C -56.6(10) . . . . ?
O4C Na9 O2C C5C -141.7(9) . . . . ?
O4D Na9 O2C C5C -127.1(10) . . . . ?
O2D Na9 O2C C5C 157(3) . . . . ?
O5C Na9 O2C C5C -68.7(10) . . . . ?
O6 Na9 O2C C5C 71.7(10) . . . . ?
O1C Na9 O2C C7C -151.7(9) . . . . ?
O3C Na9 O2C C7C 32.0(8) . . . . ?
O3D Na9 O2C C7C 39.5(9) . . . . ?
O7 Na9 O2C C7C -42.8(11) . . . . ?
O1D Na9 O2C C7C -143.4(11) . . . . ?
O5D Na9 O2C C7C 173.0(9) . . . . ?
O4C Na9 O2C C7C 87.9(8) . . . . ?
O4D Na9 O2C C7C 102.5(9) . . . . ?
O2D Na9 O2C C7C 26(2) . . . . ?
O5C Na9 O2C C7C 160.9(8) . . . . ?
O6 Na9 O2C C7C -58.7(8) . . . . ?
C5C O2C C7C C8C 179.8(12) . . . . ?
Na9 O2C C7C C8C -50.3(13) . . . . ?
O2C C7C C8C O3C 44.1(19) . . . . ?
C7C C8C O3C C10C -153.8(14) . . . . ?
C7C C8C O3C Na9 -14.5(17) . . . . ?
O1C Na9 O3C C10C 124.9(10) . . . . ?
O3D Na9 O3C C10C -24.0(19) . . . . ?
O7 Na9 O3C C10C -74.1(10) . . . . ?
O2C Na9 O3C C10C 129.8(11) . . . . ?
O1D Na9 O3C C10C 133.9(11) . . . . ?
O5D Na9 O3C C10C 43.7(13) . . . . ?
O4C Na9 O3C C10C 7.8(10) . . . . ?
O4D Na9 O3C C10C 12.7(11) . . . . ?
O2D Na9 O3C C10C 131.8(13) . . . . ?
O5C Na9 O3C C10C 19.9(12) . . . . ?
O6 Na9 O3C C10C -145.3(10) . . . . ?
O1C Na9 O3C C8C -12.9(13) . . . . ?
O3D Na9 O3C C8C -162(2) . . . . ?
O7 Na9 O3C C8C 148.0(11) . . . . ?
O2C Na9 O3C C8C -8.0(10) . . . . ?
O1D Na9 O3C C8C -3.9(13) . . . . ?
O5D Na9 O3C C8C -94.2(12) . . . . ?
O4C Na9 O3C C8C -130.1(12) . . . . ?
O4D Na9 O3C C8C -125.1(12) . . . . ?
O2D Na9 O3C C8C -6.0(13) . . . . ?
O5C Na9 O3C C8C -118.0(11) . . . . ?
O6 Na9 O3C C8C 76.9(11) . . . . ?
C8C O3C C10C C11C 153.0(14) . . . . ?
Na9 O3C C10C C11C 13.7(17) . . . . ?
O3C C10C C11C O4C -42.5(19) . . . . ?
C10C C11C O4C C13C 175.2(12) . . . . ?
C10C C11C O4C Na9 48.2(14) . . . . ?
O1C Na9 O4C C13C 70.2(9) . . . . ?
O3C Na9 O4C C13C -158.0(10) . . . . ?
O3D Na9 O4C C13C -146.9(11) . . . . ?
O7 Na9 O4C C13C -52.0(9) . . . . ?
O2C Na9 O4C C13C 146.1(8) . . . . ?
O1D Na9 O4C C13C 92.6(10) . . . . ?
O5D Na9 O4C C13C 43.2(9) . . . . ?
O4D Na9 O4C C13C 43(2) . . . . ?
O2D Na9 O4C C13C 160.7(9) . . . . ?
O5C Na9 O4C C13C 31.5(8) . . . . ?
O6 Na9 O4C C13C -106.2(9) . . . . ?
O1C Na9 O4C C11C -162.3(9) . . . . ?
O3C Na9 O4C C11C -30.5(9) . . . . ?
O3D Na9 O4C C11C -19.3(10) . . . . ?
O7 Na9 O4C C11C 75.6(9) . . . . ?
O2C Na9 O4C C11C -86.4(9) . . . . ?
O1D Na9 O4C C11C -139.9(9) . . . . ?
O5D Na9 O4C C11C 170.7(11) . . . . ?
O4D Na9 O4C C11C 170(3) . . . . ?
O2D Na9 O4C C11C -71.8(10) . . . . ?
O5C Na9 O4C C11C 159.0(10) . . . . ?
O6 Na9 O4C C11C 21.4(11) . . . . ?
C11C O4C C13C C14C 178.1(11) . . . . ?
Na9 O4C C13C C14C -55.7(12) . . . . ?
O4C C13C C14C O5C 59.4(17) . . . . ?
C2C C1C O5C C14C 166.5(13) . . . . ?
C2C C1C O5C Na9 37.9(16) . . . . ?
C13C C14C O5C C1C -161.2(14) . . . . ?
C13C C14C O5C Na9 -32.1(16) . . . . ?
O1C Na9 O5C C1C -16.1(11) . . . . ?
O3C Na9 O5C C1C 117.9(10) . . . . ?
O3D Na9 O5C C1C 131.6(11) . . . . ?
O7 Na9 O5C C1C -139.2(11) . . . . ?
O2C Na9 O5C C1C 31.3(11) . . . . ?
O1D Na9 O5C C1C -8.6(12) . . . . ?
O5D Na9 O5C C1C -9(2) . . . . ?
O4C Na9 O5C C1C 130.1(12) . . . . ?
O4D Na9 O5C C1C 126.8(13) . . . . ?
O2D Na9 O5C C1C 46.5(12) . . . . ?
O6 Na9 O5C C1C -83.6(12) . . . . ?
O1C Na9 O5C C14C -144.4(11) . . . . ?
O3C Na9 O5C C14C -10.5(12) . . . . ?
O3D Na9 O5C C14C 3.3(12) . . . . ?
O7 Na9 O5C C14C 92.5(10) . . . . ?
O2C Na9 O5C C14C -97.0(10) . . . . ?
O1D Na9 O5C C14C -136.9(11) . . . . ?
O5D Na9 O5C C14C -138(2) . . . . ?
O4C Na9 O5C C14C 1.8(9) . . . . ?
O4D Na9 O5C C14C -1.6(11) . . . . ?
O2D Na9 O5C C14C -81.8(11) . . . . ?
O6 Na9 O5C C14C 148.1(9) . . . . ?
O5D C1D C2D O1D 27(4) . . . . ?
C1D C2D O1D C4D -172(2) . . . . ?
C1D C2D O1D Na9 -38(3) . . . . ?
O1C Na9 O1D C4D -178(2) . . . . ?
O3C Na9 O1D C4D 21.2(14) . . . . ?
O3D Na9 O1D C4D 30.2(15) . . . . ?
O7 Na9 O1D C4D -122.5(12) . . . . ?
O2C Na9 O1D C4D 26.1(12) . . . . ?
O5D Na9 O1D C4D 160.1(13) . . . . ?
O4C Na9 O1D C4D 106.1(12) . . . . ?
O4D Na9 O1D C4D 118.7(13) . . . . ?
O2D Na9 O1D C4D 23.0(12) . . . . ?
O5C Na9 O1D C4D 159.8(13) . . . . ?
O6 Na9 O1D C4D -63.1(12) . . . . ?
O1C Na9 O1D C2D 49(2) . . . . ?
O3C Na9 O1D C2D -111.5(15) . . . . ?
O3D Na9 O1D C2D -102.6(16) . . . . ?
O7 Na9 O1D C2D 104.7(16) . . . . ?
O2C Na9 O1D C2D -106.6(16) . . . . ?
O5D Na9 O1D C2D 27.4(15) . . . . ?
O4C Na9 O1D C2D -26.6(16) . . . . ?
O4D Na9 O1D C2D -14.1(16) . . . . ?
O2D Na9 O1D C2D -109.7(17) . . . . ?
O5C Na9 O1D C2D 27.1(16) . . . . ?
O6 Na9 O1D C2D 164.1(15) . . . . ?
C2D O1D C4D C5D 119(3) . . . . ?
Na9 O1D C4D C5D -13(2) . . . . ?
O1D C4D C5D O2D -16(3) . . . . ?
C4D C5D O2D C7D 164(2) . . . . ?
C4D C5D O2D Na9 37(2) . . . . ?
O1C Na9 O2D C7D -165.4(15) . . . . ?
O3C Na9 O2D C7D 19.4(14) . . . . ?
O3D Na9 O2D C7D 26.9(14) . . . . ?
O7 Na9 O2D C7D -31.1(18) . . . . ?
O2C Na9 O2D C7D -167(3) . . . . ?
O1D Na9 O2D C7D -158.6(15) . . . . ?
O5D Na9 O2D C7D 155.6(14) . . . . ?
O4C Na9 O2D C7D 70.7(15) . . . . ?
O4D Na9 O2D C7D 83.5(15) . . . . ?
O5C Na9 O2D C7D 138.7(14) . . . . ?
O6 Na9 O2D C7D -74.0(14) . . . . ?
O1C Na9 O2D C5D -37.8(13) . . . . ?
O3C Na9 O2D C5D 147.0(16) . . . . ?
O3D Na9 O2D C5D 154.5(15) . . . . ?
O7 Na9 O2D C5D 96.5(14) . . . . ?
O2C Na9 O2D C5D -40(2) . . . . ?
O1D Na9 O2D C5D -31.1(13) . . . . ?
O5D Na9 O2D C5D -76.9(14) . . . . ?
O4C Na9 O2D C5D -161.8(13) . . . . ?
O4D Na9 O2D C5D -148.9(13) . . . . ?
O5C Na9 O2D C5D -93.8(14) . . . . ?
O6 Na9 O2D C5D 53.6(13) . . . . ?
C5D O2D C7D C8D -168(2) . . . . ?
Na9 O2D C7D C8D -40(2) . . . . ?
O2D C7D C8D O3D 32(3) . . . . ?
C7D C8D O3D C10D -149(3) . . . . ?
C7D C8D O3D Na9 -6(3) . . . . ?
O1C Na9 O3D C8D -35(2) . . . . ?
O3C Na9 O3D C8D 10(2) . . . . ?
O7 Na9 O3D C8D 141.8(17) . . . . ?
O2C Na9 O3D C8D -14.3(17) . . . . ?
O1D Na9 O3D C8D -17(2) . . . . ?
O5D Na9 O3D C8D -118.9(17) . . . . ?
O4C Na9 O3D C8D -132.7(19) . . . . ?
O4D Na9 O3D C8D -130.2(18) . . . . ?
O2D Na9 O3D C8D -10.3(17) . . . . ?
O5C Na9 O3D C8D -134.4(17) . . . . ?
O6 Na9 O3D C8D 69.6(17) . . . . ?
O1C Na9 O3D C10D 106.9(17) . . . . ?
O3C Na9 O3D C10D 152(3) . . . . ?
O7 Na9 O3D C10D -76.0(17) . . . . ?
O2C Na9 O3D C10D 127.9(17) . . . . ?
O1D Na9 O3D C10D 124.8(17) . . . . ?
O5D Na9 O3D C10D 23.3(19) . . . . ?
O4C Na9 O3D C10D 9.5(16) . . . . ?
O4D Na9 O3D C10D 11.9(16) . . . . ?
O2D Na9 O3D C10D 131.9(18) . . . . ?
O5C Na9 O3D C10D 7.7(18) . . . . ?
O6 Na9 O3D C10D -148.2(16) . . . . ?
C8D O3D C10D C11D 150(2) . . . . ?
Na9 O3D C10D C11D 7(3) . . . . ?
O3D C10D C11D O4D -35(3) . . . . ?
C10D C11D O4D C13D 170.3(18) . . . . ?
C10D C11D O4D Na9 45(2) . . . . ?
O1C Na9 O4D C13D 56.7(14) . . . . ?
O3C Na9 O4D C13D -166.9(14) . . . . ?
O3D Na9 O4D C13D -155.9(14) . . . . ?
O7 Na9 O4D C13D -62.5(13) . . . . ?
O2C Na9 O4D C13D 130.9(13) . . . . ?
O1D Na9 O4D C13D 74.9(14) . . . . ?
O5D Na9 O4D C13D 33.0(12) . . . . ?
O4C Na9 O4D C13D -148(3) . . . . ?
O2D Na9 O4D C13D 147.5(13) . . . . ?
O5C Na9 O4D C13D 19.6(12) . . . . ?
O6 Na9 O4D C13D -100.7(16) . . . . ?
O1C Na9 O4D C11D -177.8(12) . . . . ?
O3C Na9 O4D C11D -41.4(12) . . . . ?
O3D Na9 O4D C11D -30.4(12) . . . . ?
O7 Na9 O4D C11D 62.9(13) . . . . ?
O2C Na9 O4D C11D -103.6(12) . . . . ?
O1D Na9 O4D C11D -159.6(12) . . . . ?
O5D Na9 O4D C11D 158.5(14) . . . . ?
O4C Na9 O4D C11D -22(2) . . . . ?
O2D Na9 O4D C11D -87.0(13) . . . . ?
O5C Na9 O4D C11D 145.1(15) . . . . ?
O6 Na9 O4D C11D 24.7(19) . . . . ?
C11D O4D C13D C14D 179.2(18) . . . . ?
Na9 O4D C13D C14D -55.7(19) . . . . ?
O4D C13D C14D O5D 57(3) . . . . ?
C2D C1D O5D C14D 130(3) . . . . ?
C2D C1D O5D Na9 -1(3) . . . . ?
C13D C14D O5D C1D -160(2) . . . . ?
C13D C14D O5D Na9 -28(3) . . . . ?
O1C Na9 O5D C1D -22.4(17) . . . . ?
O3C Na9 O5D C1D 95.0(18) . . . . ?
O3D Na9 O5D C1D 117.2(18) . . . . ?
O7 Na9 O5D C1D -144.4(17) . . . . ?
O2C Na9 O5D C1D 21.8(18) . . . . ?
O1D Na9 O5D C1D -13.5(18) . . . . ?
O4C Na9 O5D C1D 128.5(18) . . . . ?
O4D Na9 O5D C1D 128.6(18) . . . . ?
O2D Na9 O5D C1D 32.0(18) . . . . ?
O5C Na9 O5D C1D 166(3) . . . . ?
O6 Na9 O5D C1D -73.5(18) . . . . ?
O1C Na9 O5D C14D -152.4(18) . . . . ?
O3C Na9 O5D C14D -34.9(19) . . . . ?
O3D Na9 O5D C14D -12.7(19) . . . . ?
O7 Na9 O5D C14D 85.6(17) . . . . ?
O2C Na9 O5D C14D -108.2(17) . . . . ?
O1D Na9 O5D C14D -143.5(18) . . . . ?
O4C Na9 O5D C14D -1.5(17) . . . . ?
O4D Na9 O5D C14D -1.4(17) . . . . ?
O2D Na9 O5D C14D -98.0(17) . . . . ?
O5C Na9 O5D C14D 36(2) . . . . ?
O6 Na9 O5D C14D 156.5(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.129
