# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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. 
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data_mj22016_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2245676'
loop_
_audit_author_name
_audit_author_address
'Xingang Zhang'
;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H40 F4 N2 Na2 O11, H2 O'
_chemical_formula_sum            'C22 H42 F4 N2 Na2 O12'
_chemical_formula_weight         648.55
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.89590(10)
_cell_length_b                   14.1637(2)
_cell_length_c                   27.0864(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5160(10)
_cell_angle_gamma                90
_cell_volume                     3028.15(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      54.717
_cell_measurement_theta_min      3.931
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1016 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.7505.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22694
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.882
_diffrn_reflns_theta_min         3.930
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4938
_reflns_number_total             5725
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.1028
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+24.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O9-H9B = O9-H9A
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C24 \\sim C16 \\sim C23: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C14 \\sim C13 \\sim C12 \\sim C20 \\sim C19: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Uanis(C16) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C12) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H15C(0.5) H15D(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C16(0.5) C23(0.5)
5.a Free rotating group:
 O12(H12A,H12B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C13(H13A,H13B), C15(H15A,H15B), C15(H15C,H15D)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8C,H8D,H8E), C9(H9C,H9D,H9E), C17(H17A,
 H17B,H17C), C17(H17D,H17E,H17F), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.5810(2) 0.49347(14) 0.06029(7) 0.0198(4) Uani 1 1 d . . . . .
Na2 Na 0.7531(3) 0.66643(15) -0.01735(8) 0.0280(5) Uani 1 1 d . . . . .
F1 F 0.9006(4) 0.6620(2) -0.17594(12) 0.0312(8) Uani 1 1 d . . . . .
F2 F 0.5522(4) 0.7927(2) 0.03385(11) 0.0284(7) Uani 1 1 d . . . . .
F3 F 0.3048(4) 0.8099(2) 0.06719(12) 0.0301(7) Uani 1 1 d . . . . .
F4 F 1.1549(4) 0.7191(3) -0.18315(14) 0.0445(10) Uani 1 1 d . . . . .
O1 O 0.5556(6) 0.7048(3) 0.26393(14) 0.0439(12) Uani 1 1 d . . . . .
O2 O 0.6390(4) 0.6471(2) 0.09971(13) 0.0196(8) Uani 1 1 d . . . . .
H2 H 0.716966 0.673693 0.085165 0.029 Uiso 1 1 calc R U . . .
O3 O 0.2077(5) 0.6453(3) 0.03049(14) 0.0291(9) Uani 1 1 d . . . . .
O4 O 0.4694(4) 0.6208(3) 0.00301(13) 0.0243(8) Uani 1 1 d . . . . .
O5 O 0.8341(5) 0.5283(3) 0.01961(15) 0.0241(8) Uani 1 1 d . . . . .
O6 O 1.0685(7) 1.0744(3) -0.0982(2) 0.0571(15) Uani 1 1 d . . . . .
O7 O 0.8457(5) 0.7551(3) -0.09017(14) 0.0285(9) Uani 1 1 d D . . . .
O8 O 0.9115(5) 0.7374(3) 0.05173(15) 0.0306(9) Uani 1 1 d . . . . .
H8A H 1.016684 0.722014 0.050162 0.046 Uiso 1 1 d R U . . .
H8B H 0.910975 0.797905 0.048581 0.046 Uiso 1 1 d R U . . .
O9 O 0.6745(5) 0.5619(3) -0.08967(14) 0.0254(8) Uani 1 1 d D . . . .
O10 O 1.0108(5) 0.5531(3) -0.10180(16) 0.0324(10) Uani 1 1 d . . . . .
O11 O 1.2682(4) 0.6153(3) -0.10982(14) 0.0254(8) Uani 1 1 d . . . . .
N1 N 0.5279(6) 0.7146(3) 0.21692(16) 0.0284(11) Uani 1 1 d . . . . .
N2 N 1.0475(6) 0.9857(3) -0.1069(2) 0.0367(13) Uani 1 1 d . . . . .
C1 C 0.6451(7) 0.7799(4) 0.1909(2) 0.0270(12) Uani 1 1 d . . . . .
C2 C 0.5756(7) 0.8000(4) 0.13831(19) 0.0227(11) Uani 1 1 d . . . . .
H2A H 0.483239 0.845869 0.140384 0.027 Uiso 1 1 calc R U . . .
H2B H 0.665696 0.829262 0.119373 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5102(6) 0.7139(3) 0.11001(17) 0.0168(10) Uani 1 1 d . . . . .
C4 C 0.3749(7) 0.6654(4) 0.14047(18) 0.0220(11) Uani 1 1 d . . . . .
H4A H 0.336632 0.608628 0.122782 0.026 Uiso 1 1 calc R U . . .
H4B H 0.277459 0.707938 0.142559 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4312(7) 0.6368(4) 0.19335(19) 0.0256(12) Uani 1 1 d . . . . .
C6 C 0.2689(9) 0.6213(6) 0.2225(2) 0.0470(18) Uani 1 1 d . . . . .
H6A H 0.298419 0.595369 0.254795 0.071 Uiso 1 1 calc R U . . .
H6B H 0.195076 0.577564 0.204740 0.071 Uiso 1 1 calc R U . . .
H6C H 0.211042 0.681080 0.226502 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5394(9) 0.5468(4) 0.1947(2) 0.0352(14) Uani 1 1 d . . . . .
H7A H 0.634809 0.554503 0.173188 0.053 Uiso 1 1 calc R U . . .
H7B H 0.471169 0.493627 0.183441 0.053 Uiso 1 1 calc R U . . .
H7C H 0.580628 0.535342 0.228179 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6456(9) 0.8733(5) 0.2194(2) 0.0413(16) Uani 1 1 d . . . . .
H8C H 0.530661 0.897023 0.220991 0.062 Uiso 1 1 calc R U . . .
H8D H 0.715286 0.918872 0.202545 0.062 Uiso 1 1 calc R U . . .
H8E H 0.691089 0.863047 0.252538 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8237(8) 0.7375(5) 0.1925(2) 0.0358(14) Uani 1 1 d . . . . .
H9C H 0.860017 0.727191 0.226542 0.054 Uiso 1 1 calc R U . . .
H9D H 0.901450 0.780727 0.176958 0.054 Uiso 1 1 calc R U . . .
H9E H 0.822843 0.677866 0.174901 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4299(6) 0.7455(4) 0.05986(19) 0.0192(10) Uani 1 1 d . . . . .
C11 C 0.3620(7) 0.6634(4) 0.02739(18) 0.0201(11) Uani 1 1 d . . . . .
C12 C 0.8945(9) 0.9575(5) -0.1359(4) 0.0574(16) Uani 1 1 d . U . . .
C13 C 0.9218(8) 0.8593(4) -0.1577(3) 0.0426(14) Uani 1 1 d . U . . .
H13A H 0.815160 0.838372 -0.173458 0.051 Uiso 1 1 calc R U . . .
H13B H 1.005684 0.864362 -0.183603 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9811(7) 0.7833(4) -0.1212(2) 0.0312(13) Uani 1 1 d . U . . .
C15 C 1.1259(9) 0.8211(5) -0.0883(4) 0.060(3) Uani 1 1 d . . . . .
H15A H 1.123940 0.787399 -0.056686 0.072 Uiso 0.5 1 calc R U P A 1
H15B H 1.232961 0.805324 -0.103794 0.072 Uiso 0.5 1 calc R U P A 1
H15C H 1.092331 0.809079 -0.054263 0.072 Uiso 0.5 1 calc R U P B 2
H15D H 1.222687 0.779622 -0.094083 0.072 Uiso 0.5 1 calc R U P B 2
C17 C 1.2987(9) 0.9538(6) -0.0542(4) 0.061(2) Uani 1 1 d . U . . .
H17A H 1.368402 0.981554 -0.079330 0.092 Uiso 0.5 1 calc R U P C 1
H17B H 1.356227 0.899473 -0.039862 0.092 Uiso 0.5 1 calc R U P C 1
H17C H 1.278923 1.000150 -0.028586 0.092 Uiso 0.5 1 calc R U P C 1
H17D H 1.337405 1.014911 -0.065525 0.092 Uiso 0.5 1 calc R U P D 2
H17E H 1.395223 0.912386 -0.048898 0.092 Uiso 0.5 1 calc R U P D 2
H17F H 1.239913 0.961563 -0.023445 0.092 Uiso 0.5 1 calc R U P D 2
C18 C 1.0282(16) 0.9224(9) -0.0279(4) 0.035(3) Uani 0.5 1 d . U P . .
H18A H 1.010708 0.987023 -0.017275 0.053 Uiso 0.5 1 calc R U P E 1
H18B H 1.094368 0.888825 -0.002888 0.053 Uiso 0.5 1 calc R U P E 1
H18C H 0.919366 0.891576 -0.032824 0.053 Uiso 0.5 1 calc R U P E 1
C19 C 0.8701(12) 1.0279(6) -0.1781(4) 0.088(3) Uani 1 1 d . U . . .
H19A H 0.857482 1.090931 -0.164751 0.132 Uiso 1 1 calc R U . . .
H19B H 0.769362 1.011362 -0.197514 0.132 Uiso 1 1 calc R U . . .
H19C H 0.968018 1.026107 -0.199017 0.132 Uiso 1 1 calc R U . . .
C20 C 0.7414(10) 0.9621(6) -0.1020(5) 0.092(3) Uani 1 1 d . U . . .
H20A H 0.759328 0.919489 -0.074293 0.139 Uiso 1 1 calc R U . . .
H20B H 0.639700 0.943763 -0.120421 0.139 Uiso 1 1 calc R U . . .
H20C H 0.728593 1.026078 -0.089800 0.139 Uiso 1 1 calc R U . . .
C21 C 1.0372(6) 0.6946(4) -0.14864(19) 0.0231(11) Uani 1 1 d . . . . .
C22 C 1.1121(6) 0.6130(4) -0.11733(18) 0.0198(11) Uani 1 1 d . . . . .
C24 C 1.3097(13) 0.9134(8) -0.1324(4) 0.026(2) Uani 0.5 1 d . U P F 2
H24A H 1.246758 0.891579 -0.161475 0.039 Uiso 0.5 1 calc R U P F 2
H24B H 1.403291 0.870745 -0.125332 0.039 Uiso 0.5 1 calc R U P F 2
H24C H 1.353310 0.976291 -0.138436 0.039 Uiso 0.5 1 calc R U P F 2
C16 C 1.1258(18) 0.9223(11) -0.0779(6) 0.032(3) Uani 0.5 1 d . U P G 1
C23 C 1.1927(17) 0.9160(11) -0.0884(6) 0.031(3) Uani 0.5 1 d . U P F 2
O12 O 0.4584(5) 0.2878(3) 0.14416(15) 0.0353(10) Uani 1 1 d G . . . .
H12A H 0.560457 0.307412 0.140721 0.053 Uiso 1 1 d G U . . .
H12B H 0.452593 0.274383 0.175037 0.053 Uiso 1 1 d G U . . .
H7 H 0.760(5) 0.747(5) -0.1094(19) 0.032(18) Uiso 1 1 d D . . . .
H9A H 0.636(9) 0.596(4) -0.1132(19) 0.05(2) Uiso 1 1 d D . . . .
H5A H 0.834(11) 0.478(7) -0.002(3) 0.08(3) Uiso 1 1 d . . . . .
H5B H 0.909(12) 0.514(7) 0.049(4) 0.09(3) Uiso 1 1 d . . . . .
H9B H 0.780(4) 0.558(9) -0.095(4) 0.13(5) Uiso 1 1 d 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
Na1 Na1 3.481(4) 3_665 ?
Na1 Na2 3.524(3) . ?
Na1 Na2 3.644(3) 3_665 ?
Na1 O2 2.461(4) . ?
Na1 O4 2.384(4) 3_665 ?
Na1 O4 2.523(4) . ?
Na1 O5 2.360(4) . ?
Na1 O9 2.325(4) 3_665 ?
Na1 O11 2.347(4) 3_765 ?
Na1 C11 3.082(5) . ?
Na1 H5A 2.66(9) . ?
Na1 H5B 2.63(10) . ?
Na2 F2 2.784(4) . ?
Na2 O4 2.409(4) . ?
Na2 O5 2.281(4) . ?
Na2 O7 2.466(5) . ?
Na2 O8 2.440(5) . ?
Na2 O9 2.520(5) . ?
Na2 H9B 2.62(12) . ?
F1 C21 1.372(6) . ?
F2 C10 1.382(6) . ?
F3 C10 1.364(6) . ?
F4 C21 1.380(6) . ?
O1 N1 1.294(6) . ?
O2 H2 0.8300 . ?
O2 C3 1.423(6) . ?
O3 C11 1.251(6) . ?
O4 C11 1.244(6) . ?
O5 H5A 0.93(9) . ?
O5 H5B 1.00(10) . ?
O6 N2 1.288(6) . ?
O7 C14 1.434(7) . ?
O7 H7 0.851(10) . ?
O8 H8A 0.8610 . ?
O8 H8B 0.8607 . ?
O9 H9A 0.851(10) . ?
O9 H9B 0.851(10) . ?
O10 C22 1.247(6) . ?
O11 C22 1.244(6) . ?
N1 C1 1.498(7) . ?
N1 C5 1.476(7) . ?
N2 C12 1.478(9) . ?
N2 C16 1.334(16) . ?
N2 C23 1.584(15) . ?
C1 C2 1.540(7) . ?
C1 C8 1.529(8) . ?
C1 C9 1.532(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.523(7) . ?
C3 C4 1.530(7) . ?
C3 C10 1.550(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.543(7) . ?
C5 C6 1.539(8) . ?
C5 C7 1.534(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C8 H8E 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C9 H9E 0.9700 . ?
C10 C11 1.545(7) . ?
C12 C13 1.529(10) . ?
C12 C19 1.527(11) . ?
C12 C20 1.539(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.526(8) . ?
C14 C15 1.528(8) . ?
C14 C21 1.532(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 C16 1.461(16) . ?
C15 C23 1.444(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 H17E 0.9700 . ?
C17 H17F 0.9700 . ?
C17 C16 1.559(15) . ?
C17 C23 1.343(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 C16 1.576(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.542(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 C23 1.529(18) . ?
O12 H12A 0.8600 . ?
O12 H12B 0.8601 . ?

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
Na1 Na1 Na2 59.24(6) 3_665 3_665 ?
Na1 Na1 Na2 62.69(7) 3_665 . ?
Na1 Na1 H5A 70.7(19) 3_665 . ?
Na1 Na1 H5B 103(2) 3_665 . ?
Na2 Na1 Na2 121.92(6) . 3_665 ?
Na2 Na1 H5A 107(2) 3_665 . ?
Na2 Na1 H5A 51(2) . . ?
Na2 Na1 H5B 138(2) 3_665 . ?
Na2 Na1 H5B 57(2) . . ?
O2 Na1 Na1 114.81(12) . 3_665 ?
O2 Na1 Na2 144.36(11) . 3_665 ?
O2 Na1 Na2 64.80(10) . . ?
O2 Na1 O4 72.11(13) . . ?
O2 Na1 C11 62.06(13) . . ?
O2 Na1 H5A 103(2) . . ?
O2 Na1 H5B 77(2) . . ?
O4 Na1 Na1 43.22(9) . 3_665 ?
O4 Na1 Na1 46.46(10) 3_665 3_665 ?
O4 Na1 Na2 40.76(10) 3_665 3_665 ?
O4 Na1 Na2 90.57(11) . 3_665 ?
O4 Na1 Na2 95.90(12) 3_665 . ?
O4 Na1 Na2 43.11(10) . . ?
O4 Na1 O2 159.72(15) 3_665 . ?
O4 Na1 O4 89.68(14) 3_665 . ?
O4 Na1 C11 103.93(15) 3_665 . ?
O4 Na1 C11 23.00(12) . . ?
O4 Na1 H5A 85.7(19) . . ?
O4 Na1 H5A 66(2) 3_665 . ?
O4 Na1 H5B 100(2) . . ?
O4 Na1 H5B 98(2) 3_665 . ?
O5 Na1 Na1 81.12(12) . 3_665 ?
O5 Na1 Na2 39.76(11) . . ?
O5 Na1 Na2 126.58(13) . 3_665 ?
O5 Na1 O2 82.38(14) . . ?
O5 Na1 O4 81.35(14) . . ?
O5 Na1 O4 86.21(15) . 3_665 ?
O5 Na1 C11 100.20(15) . . ?
O5 Na1 H5A 20(2) . . ?
O5 Na1 H5B 22(2) . . ?
O9 Na1 Na1 92.19(13) 3_665 3_665 ?
O9 Na1 Na2 142.23(13) 3_665 . ?
O9 Na1 Na2 43.28(11) 3_665 3_665 ?
O9 Na1 O2 107.63(15) 3_665 . ?
O9 Na1 O4 83.51(15) 3_665 3_665 ?
O9 Na1 O4 99.18(15) 3_665 . ?
O9 Na1 O5 169.70(17) 3_665 . ?
O9 Na1 O11 90.84(15) 3_665 3_765 ?
O9 Na1 C11 82.94(15) 3_665 . ?
O9 Na1 H5A 149(2) 3_665 . ?
O9 Na1 H5B 160(2) 3_665 . ?
O11 Na1 Na1 137.70(14) 3_765 3_665 ?
O11 Na1 Na2 126.86(12) 3_765 . ?
O11 Na1 Na2 97.26(12) 3_765 3_665 ?
O11 Na1 O2 104.27(15) 3_765 . ?
O11 Na1 O4 169.96(15) 3_765 . ?
O11 Na1 O4 92.17(15) 3_765 3_665 ?
O11 Na1 O5 88.92(14) 3_765 . ?
O11 Na1 C11 161.90(15) 3_765 . ?
O11 Na1 H5A 86.0(19) 3_765 . ?
O11 Na1 H5B 70(2) 3_765 . ?
C11 Na1 Na1 59.84(11) . 3_665 ?
C11 Na1 Na2 89.84(11) . 3_665 ?
C11 Na1 Na2 60.44(11) . . ?
C11 Na1 H5A 107.8(19) . . ?
C11 Na1 H5B 115(2) . . ?
H5A Na1 H5B 35(3) . . ?
Na1 Na2 Na1 58.07(6) . 3_665 ?
Na1 Na2 H9B 56.8(12) 3_665 . ?
Na1 Na2 H9B 97(2) . . ?
F2 Na2 Na1 98.10(9) . 3_665 ?
F2 Na2 Na1 85.15(9) . . ?
F2 Na2 H9B 146.7(14) . . ?
O4 Na2 Na1 40.25(9) . 3_665 ?
O4 Na2 Na1 45.71(10) . . ?
O4 Na2 F2 60.84(12) . . ?
O4 Na2 O7 128.09(16) . . ?
O4 Na2 O8 113.32(15) . . ?
O4 Na2 O9 79.00(14) . . ?
O4 Na2 H9B 97.1(11) . . ?
O5 Na2 Na1 78.44(12) . 3_665 ?
O5 Na2 Na1 41.43(10) . . ?
O5 Na2 F2 119.27(14) . . ?
O5 Na2 O4 85.49(15) . . ?
O5 Na2 O7 134.61(16) . . ?
O5 Na2 O8 83.37(16) . . ?
O5 Na2 O9 84.14(16) . . ?
O5 Na2 H9B 80(3) . . ?
O7 Na2 Na1 106.79(12) . 3_665 ?
O7 Na2 Na1 163.46(13) . . ?
O7 Na2 F2 104.84(13) . . ?
O7 Na2 O9 75.50(14) . . ?
O7 Na2 H9B 68(3) . . ?
O8 Na2 Na1 148.54(13) . 3_665 ?
O8 Na2 Na1 91.53(12) . . ?
O8 Na2 F2 68.93(13) . . ?
O8 Na2 O7 104.28(15) . . ?
O8 Na2 O9 161.62(17) . . ?
O8 Na2 H9B 143.9(10) . . ?
O9 Na2 Na1 39.24(10) . 3_665 ?
O9 Na2 Na1 87.97(11) . . ?
O9 Na2 F2 129.25(14) . . ?
O9 Na2 H9B 18.9(8) . . ?
C10 F2 Na2 111.0(3) . . ?
Na1 O2 H2 109.1 . . ?
C3 O2 Na1 123.2(3) . . ?
C3 O2 H2 109.5 . . ?
Na1 O4 Na1 90.32(14) 3_665 . ?
Na1 O4 Na2 98.99(14) 3_665 . ?
Na2 O4 Na1 91.19(14) . . ?
C11 O4 Na1 104.6(3) . . ?
C11 O4 Na1 127.4(3) . 3_665 ?
C11 O4 Na2 129.9(3) . . ?
Na1 O5 H5A 99(5) . . ?
Na1 O5 H5B 95(6) . . ?
Na2 O5 Na1 98.81(16) . . ?
Na2 O5 H5A 113(5) . . ?
Na2 O5 H5B 133(6) . . ?
H5A O5 H5B 110(8) . . ?
Na2 O7 H7 100(4) . . ?
C14 O7 Na2 148.5(3) . . ?
C14 O7 H7 106(4) . . ?
Na2 O8 H8A 109.5 . . ?
Na2 O8 H8B 109.5 . . ?
H8A O8 H8B 104.4 . . ?
Na1 O9 Na2 97.47(15) 3_665 . ?
Na1 O9 H9A 99(5) 3_665 . ?
Na1 O9 H9B 154(8) 3_665 . ?
Na2 O9 H9A 109(5) . . ?
Na2 O9 H9B 87(8) . . ?
H9A O9 H9B 103(9) . . ?
C22 O11 Na1 124.2(3) . 3_765 ?
O1 N1 C1 116.0(5) . . ?
O1 N1 C5 114.7(5) . . ?
C5 N1 C1 125.3(4) . . ?
O6 N2 C12 117.4(5) . . ?
O6 N2 C16 119.6(8) . . ?
O6 N2 C23 117.5(7) . . ?
C12 N2 C23 125.0(7) . . ?
C16 N2 C12 119.3(8) . . ?
N1 C1 C2 109.8(4) . . ?
N1 C1 C8 106.9(5) . . ?
N1 C1 C9 109.0(5) . . ?
C8 C1 C2 107.6(5) . . ?
C8 C1 C9 109.6(5) . . ?
C9 C1 C2 113.7(5) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.2(4) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
O2 C3 C2 113.4(4) . . ?
O2 C3 C4 108.7(4) . . ?
O2 C3 C10 107.3(4) . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 C10 109.6(4) . . ?
C4 C3 C10 109.1(4) . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C3 C4 C5 115.5(4) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
N1 C5 C4 109.8(4) . . ?
N1 C5 C6 108.2(5) . . ?
N1 C5 C7 109.2(5) . . ?
C6 C5 C4 106.9(5) . . ?
C7 C5 C4 112.7(4) . . ?
C7 C5 C6 109.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8C 109.5 . . ?
C1 C8 H8D 109.5 . . ?
C1 C8 H8E 109.5 . . ?
H8C C8 H8D 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
C1 C9 H9C 109.5 . . ?
C1 C9 H9D 109.5 . . ?
C1 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
F2 C10 C3 108.1(4) . . ?
F2 C10 C11 108.1(4) . . ?
F3 C10 F2 105.6(4) . . ?
F3 C10 C3 110.3(4) . . ?
F3 C10 C11 110.2(4) . . ?
C11 C10 C3 114.2(4) . . ?
O3 C11 Na1 111.1(3) . . ?
O3 C11 C10 116.1(4) . . ?
O4 C11 Na1 52.4(3) . . ?
O4 C11 O3 127.9(5) . . ?
O4 C11 C10 115.8(4) . . ?
C10 C11 Na1 103.8(3) . . ?
N2 C12 C13 109.2(5) . . ?
N2 C12 C19 107.8(6) . . ?
N2 C12 C20 108.4(8) . . ?
C13 C12 C20 113.0(6) . . ?
C19 C12 C13 108.7(8) . . ?
C19 C12 C20 109.5(7) . . ?
C12 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C12 115.8(6) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
O7 C14 C13 110.8(5) . . ?
O7 C14 C15 108.3(6) . . ?
O7 C14 C21 106.6(4) . . ?
C13 C14 C15 110.1(5) . . ?
C13 C14 C21 110.6(5) . . ?
C15 C14 C21 110.4(5) . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C14 C15 H15C 105.7 . . ?
C14 C15 H15D 105.7 . . ?
H15A C15 H15B 107.3 . . ?
H15C C15 H15D 106.2 . . ?
C16 C15 C14 116.8(7) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C23 C15 C14 126.3(8) . . ?
C23 C15 H15C 105.7 . . ?
C23 C15 H15D 105.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C23 C17 H17D 109.5 . . ?
C23 C17 H17E 109.5 . . ?
C23 C17 H17F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F1 C21 F4 104.7(4) . . ?
F1 C21 C14 107.7(4) . . ?
F1 C21 C22 109.2(4) . . ?
F4 C21 C14 109.3(5) . . ?
F4 C21 C22 107.8(4) . . ?
C14 C21 C22 117.4(4) . . ?
O10 C22 C21 117.1(4) . . ?
O11 C22 O10 127.1(5) . . ?
O11 C22 C21 115.8(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N2 C16 C15 123.4(11) . . ?
N2 C16 C17 115.9(11) . . ?
N2 C16 C18 106.0(11) . . ?
C15 C16 C17 110.8(10) . . ?
C15 C16 C18 99.7(11) . . ?
C17 C16 C18 95.0(10) . . ?
C15 C23 N2 108.6(9) . . ?
C15 C23 C24 102.0(11) . . ?
C17 C23 N2 113.7(11) . . ?
C17 C23 C15 126.2(12) . . ?
C17 C23 C24 99.7(10) . . ?
C24 C23 N2 102.4(10) . . ?
H12A O12 H12B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O2 C3 C2 175.2(3) . . . . ?
Na1 O2 C3 C4 54.3(5) . . . . ?
Na1 O2 C3 C10 -63.6(4) . . . . ?
Na1 O4 C11 Na1 101.9(4) 3_665 . . . ?
Na1 O4 C11 O3 13.3(8) 3_665 . . . ?
Na1 O4 C11 O3 -88.6(6) . . . . ?
Na1 O4 C11 C10 87.9(4) . . . . ?
Na1 O4 C11 C10 -170.2(3) 3_665 . . . ?
Na1 O11 C22 O10 -2.3(8) 3_765 . . . ?
Na1 O11 C22 C21 176.6(3) 3_765 . . . ?
Na2 F2 C10 F3 -157.5(3) . . . . ?
Na2 F2 C10 C3 84.5(4) . . . . ?
Na2 F2 C10 C11 -39.6(4) . . . . ?
Na2 O4 C11 Na1 -104.3(4) . . . . ?
Na2 O4 C11 O3 167.1(4) . . . . ?
Na2 O4 C11 C10 -16.4(6) . . . . ?
Na2 O7 C14 C13 -170.3(5) . . . . ?
Na2 O7 C14 C15 -49.5(8) . . . . ?
Na2 O7 C14 C21 69.3(8) . . . . ?
F1 C21 C22 O10 -33.7(6) . . . . ?
F1 C21 C22 O11 147.2(4) . . . . ?
F2 C10 C11 Na1 93.5(3) . . . . ?
F2 C10 C11 O3 -144.2(4) . . . . ?
F2 C10 C11 O4 38.9(6) . . . . ?
F3 C10 C11 Na1 -151.6(3) . . . . ?
F3 C10 C11 O3 -29.3(6) . . . . ?
F3 C10 C11 O4 153.8(4) . . . . ?
F4 C21 C22 O10 -146.9(5) . . . . ?
F4 C21 C22 O11 34.0(6) . . . . ?
O1 N1 C1 C2 -168.6(5) . . . . ?
O1 N1 C1 C8 -52.1(6) . . . . ?
O1 N1 C1 C9 66.2(6) . . . . ?
O1 N1 C5 C4 168.5(4) . . . . ?
O1 N1 C5 C6 52.1(7) . . . . ?
O1 N1 C5 C7 -67.5(6) . . . . ?
O2 C3 C4 C5 68.0(5) . . . . ?
O2 C3 C10 F2 -65.0(5) . . . . ?
O2 C3 C10 F3 180.0(4) . . . . ?
O2 C3 C10 C11 55.3(5) . . . . ?
O6 N2 C12 C13 160.0(6) . . . . ?
O6 N2 C12 C19 42.0(10) . . . . ?
O6 N2 C12 C20 -76.5(8) . . . . ?
O6 N2 C16 C15 -172.5(10) . . . . ?
O6 N2 C16 C17 -29.9(15) . . . . ?
O6 N2 C16 C18 74.0(11) . . . . ?
O6 N2 C23 C15 163.4(8) . . . . ?
O6 N2 C23 C17 17.3(14) . . . . ?
O6 N2 C23 C24 -89.3(10) . . . . ?
O7 C14 C15 C16 -91.1(10) . . . . ?
O7 C14 C15 C23 -117.5(11) . . . . ?
O7 C14 C21 F1 60.3(5) . . . . ?
O7 C14 C21 F4 173.5(4) . . . . ?
O7 C14 C21 C22 -63.4(6) . . . . ?
N1 C1 C2 C3 -44.4(6) . . . . ?
N2 C12 C13 C14 51.5(8) . . . . ?
C1 N1 C5 C4 -35.3(7) . . . . ?
C1 N1 C5 C6 -151.6(5) . . . . ?
C1 N1 C5 C7 88.8(6) . . . . ?
C1 C2 C3 O2 -65.1(6) . . . . ?
C1 C2 C3 C4 55.8(6) . . . . ?
C1 C2 C3 C10 175.0(4) . . . . ?
C2 C3 C4 C5 -55.8(6) . . . . ?
C2 C3 C10 F2 58.5(5) . . . . ?
C2 C3 C10 F3 -56.5(5) . . . . ?
C2 C3 C10 C11 178.9(4) . . . . ?
C3 C4 C5 N1 44.3(6) . . . . ?
C3 C4 C5 C6 161.4(5) . . . . ?
C3 C4 C5 C7 -77.7(6) . . . . ?
C3 C10 C11 Na1 -26.8(4) . . . . ?
C3 C10 C11 O3 95.5(5) . . . . ?
C3 C10 C11 O4 -81.5(6) . . . . ?
C4 C3 C10 F2 177.4(4) . . . . ?
C4 C3 C10 F3 62.4(5) . . . . ?
C4 C3 C10 C11 -62.2(5) . . . . ?
C5 N1 C1 C2 35.4(7) . . . . ?
C5 N1 C1 C8 151.9(5) . . . . ?
C5 N1 C1 C9 -89.7(6) . . . . ?
C8 C1 C2 C3 -160.4(5) . . . . ?
C9 C1 C2 C3 78.0(6) . . . . ?
C10 C3 C4 C5 -175.3(4) . . . . ?
C12 N2 C16 C15 29.7(17) . . . . ?
C12 N2 C16 C17 172.2(9) . . . . ?
C12 N2 C16 C18 -83.8(11) . . . . ?
C12 N2 C23 C15 -20.3(15) . . . . ?
C12 N2 C23 C17 -166.4(9) . . . . ?
C12 N2 C23 C24 87.0(11) . . . . ?
C12 C13 C14 O7 73.2(7) . . . . ?
C12 C13 C14 C15 -46.5(8) . . . . ?
C12 C13 C14 C21 -168.8(5) . . . . ?
C13 C14 C15 C16 30.2(12) . . . . ?
C13 C14 C15 C23 3.8(14) . . . . ?
C13 C14 C21 F1 -60.3(6) . . . . ?
C13 C14 C21 F4 53.0(6) . . . . ?
C13 C14 C21 C22 176.0(4) . . . . ?
C14 C15 C16 N2 -23.3(18) . . . . ?
C14 C15 C16 C17 -167.5(9) . . . . ?
C14 C15 C16 C18 93.3(11) . . . . ?
C14 C15 C23 N2 27.0(16) . . . . ?
C14 C15 C23 C17 167.7(11) . . . . ?
C14 C15 C23 C24 -80.6(12) . . . . ?
C14 C21 C22 O10 89.2(6) . . . . ?
C14 C21 C22 O11 -89.8(6) . . . . ?
C15 C14 C21 F1 177.6(5) . . . . ?
C15 C14 C21 F4 -69.1(7) . . . . ?
C15 C14 C21 C22 53.9(7) . . . . ?
C19 C12 C13 C14 169.0(6) . . . . ?
C20 C12 C13 C14 -69.2(9) . . . . ?
C21 C14 C15 C16 152.6(9) . . . . ?
C21 C14 C15 C23 126.2(11) . . . . ?
C16 N2 C12 C13 -41.7(12) . . . . ?
C16 N2 C12 C19 -159.7(10) . . . . ?
C16 N2 C12 C20 81.8(10) . . . . ?
C23 N2 C12 C13 -16.3(12) . . . . ?
C23 N2 C12 C19 -134.4(10) . . . . ?
C23 N2 C12 C20 107.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
