Construction of a metal-organic tetrahedral cage for boosting selective electrocatalytic reduction of nitrite to ammonium.
Liu, Chang; Yang, Yang; Li, Xinyu; Wang, Jinfeng; Jing, Xu; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9930–9936; doi:10.1039/d5dt00766f

data_7718817
_publ_section_title
;
 Construction of a metal-organic tetrahedral cage for boosting selective
 electrocatalytic reduction of nitrite to ammonium.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9930
_journal_page_last               9936
_journal_paper_doi               10.1039/d5dt00766f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C180 H131 Fe4 N48 O12, 8[CF3SO3], 1[C2H6O], 8.5[C3H7NO], 26.5[H2O]'
_chemical_formula_sum            'C215.5 H249.5 F24 Fe4 N56.5 O72 S8'
_chemical_formula_weight         5719.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-13
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.206(4)
_cell_angle_beta                 92.582(4)
_cell_angle_gamma                98.523(4)
_cell_formula_units_Z            2
_cell_length_a                   25.7549(19)
_cell_length_b                   27.8802(19)
_cell_length_c                   28.4643(18)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      40.52
_cell_measurement_theta_min      2.19
_cell_volume                     19110(2)
_computing_cell_refinement       240715
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            313047
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        42.914
_diffrn_reflns_theta_max         42.914
_diffrn_reflns_theta_min         1.428
_diffrn_source_current           3.57
_diffrn_source_power             0.24915030000000002
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5049
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1764 before and 0.1075 after correction.
The Ratio of minimum to maximum transmission is 0.6715.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       block
_exptl_crystal_F_000             5924
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2170
_refine_ls_number_reflns         40980
_refine_ls_number_restraints     3200
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3604
_refine_ls_wR_factor_ref         0.4160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28110
_reflns_number_total             40980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00766f2.cif
_cod_data_source_block           24dec2_duan_syp_120246_0m
_cod_depositor_comments          'Adding full bibliography for 7718817.cif.'
_cod_original_formula_sum        'C215.50 H249.50 F24 Fe4 N56.50 O72 S8'
_cod_database_code               7718817
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 H04Z-H084
 2.1 with sigma of 0.01
 C06P-C06F
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C07P, C04M
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O007, C02N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N00L, C036
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03H, C04M, C026, C031
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C07P, C084
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Fe01 \\sim Fe02 \\sim Fe03 \\sim Fe04 \\sim O005 \\sim O006 \\sim O007 \\sim
N008 \\sim N009 \\sim N00A \\sim N00B \\sim N00C \\sim N00D \\sim N00E \\sim
O00F \\sim N00G \\sim N00H \\sim N00I \\sim N00J \\sim N00K \\sim N00L \\sim
N00M \\sim N00N \\sim N00O \\sim N00P \\sim N00Q \\sim N00R \\sim N00S \\sim
C00T \\sim N00U \\sim N00V \\sim O00W \\sim N00Y \\sim N00Z \\sim N010 \\sim
O011 \\sim O012 \\sim N013 \\sim N014 \\sim N015 \\sim N016 \\sim N017 \\sim
C018 \\sim N019 \\sim N01A \\sim N01B \\sim N01C \\sim C01D \\sim C01E \\sim
N01F \\sim C01H \\sim C01I \\sim N01J \\sim O01K \\sim C01L \\sim C01M \\sim
C01N \\sim C01O \\sim N01P \\sim N01Q \\sim N01R \\sim C01S \\sim C01T \\sim
C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim
C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim N028 \\sim
C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02D \\sim C02E \\sim C02F \\sim
C02G \\sim C02H \\sim C02I \\sim C02J \\sim N02K \\sim C02L \\sim C02M \\sim
C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim
C02U \\sim O02V \\sim N02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim
C031 \\sim C032 \\sim C033 \\sim C034 \\sim C036 \\sim C037 \\sim C038 \\sim
C039 \\sim C03A \\sim C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim
C03G \\sim C03H \\sim C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim
N03N \\sim C03O \\sim C03P \\sim C03Q \\sim C03T \\sim C03U \\sim C03V \\sim
C03W \\sim C03X \\sim C03Y \\sim C03Z \\sim C040 \\sim C041 \\sim C042 \\sim
C043 \\sim C044 \\sim C045 \\sim C046 \\sim C047 \\sim C048 \\sim C049 \\sim
C04A \\sim C04B \\sim C04C \\sim C04D \\sim C04E \\sim C04F \\sim C04G \\sim
C04H \\sim C04I \\sim N04J \\sim C04K \\sim C04L \\sim C04N \\sim C04Q \\sim
C04R \\sim C04S \\sim C04T \\sim O04U \\sim C04V \\sim C04W \\sim C04X \\sim
N04Z \\sim C050 \\sim C051 \\sim C055 \\sim C056 \\sim C057 \\sim N059 \\sim
C05A \\sim C05C \\sim C05D \\sim C05E \\sim N05F \\sim C05G \\sim O05H \\sim
C05I \\sim C05J \\sim C05K \\sim C05L \\sim C05M \\sim C05O \\sim O05Q \\sim
C05T \\sim C05U \\sim C05W \\sim C05X \\sim C05Y \\sim C05Z \\sim C060 \\sim
C061 \\sim C062 \\sim C063 \\sim C064 \\sim C066 \\sim C068 \\sim C06A \\sim
C06B \\sim C06C \\sim C06D \\sim C06E \\sim C06G \\sim C06H \\sim C06I \\sim
C06J \\sim C06K \\sim C06L \\sim C06N \\sim C06O \\sim C06P \\sim C06R \\sim
C06T \\sim C06U \\sim C06W \\sim C06Y \\sim C06Z \\sim C070 \\sim C074 \\sim
C075 \\sim C078 \\sim C07C \\sim C07D \\sim C07K \\sim C07L \\sim C07P \\sim
C084 \\sim C06F \\sim C05V \\sim C05S \\sim C04M \\sim C07R \\sim C05R \\sim
C027 \\sim N00X \\sim C052 \\sim C06X \\sim C07W \\sim C15: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Fe01) \\sim Ueq, Uanis(Fe02) \\sim Ueq, Uanis(Fe03) \\sim Ueq,
Uanis(Fe04) \\sim Ueq, Uanis(O005) \\sim Ueq, Uanis(O006) \\sim Ueq,
Uanis(O007) \\sim Ueq, Uanis(N008) \\sim Ueq, Uanis(N009) \\sim Ueq,
Uanis(N00A) \\sim Ueq, Uanis(N00B) \\sim Ueq, Uanis(N00C) \\sim Ueq,
Uanis(N00D) \\sim Ueq, Uanis(N00E) \\sim Ueq, Uanis(O00F) \\sim Ueq,
Uanis(N00G) \\sim Ueq, Uanis(N00H) \\sim Ueq, Uanis(N00I) \\sim Ueq,
Uanis(N00J) \\sim Ueq, Uanis(N00K) \\sim Ueq, Uanis(N00L) \\sim Ueq,
Uanis(N00M) \\sim Ueq, Uanis(N00N) \\sim Ueq, Uanis(N00O) \\sim Ueq,
Uanis(N00P) \\sim Ueq, Uanis(N00Q) \\sim Ueq, Uanis(N00R) \\sim Ueq,
Uanis(N00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(N00U) \\sim Ueq,
Uanis(N00V) \\sim Ueq, Uanis(O00W) \\sim Ueq, Uanis(N00Y) \\sim Ueq,
Uanis(N00Z) \\sim Ueq, Uanis(N010) \\sim Ueq, Uanis(O011) \\sim Ueq,
Uanis(O012) \\sim Ueq, Uanis(N013) \\sim Ueq, Uanis(N014) \\sim Ueq,
Uanis(N015) \\sim Ueq, Uanis(N016) \\sim Ueq, Uanis(N017) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(N019) \\sim Ueq, Uanis(N01A) \\sim Ueq,
Uanis(N01B) \\sim Ueq, Uanis(N01C) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C01E) \\sim Ueq, Uanis(N01F) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C01I) \\sim Ueq, Uanis(N01J) \\sim Ueq, Uanis(O01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(N01P) \\sim Ueq, Uanis(N01Q) \\sim Ueq,
Uanis(N01R) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(N028) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(N02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(O02V) \\sim Ueq, Uanis(N02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(N03N) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(N04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04S) \\sim Ueq, Uanis(C04T) \\sim Ueq, Uanis(O04U) \\sim Ueq,
Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(N04Z) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C051) \\sim Ueq,
Uanis(C055) \\sim Ueq, Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq,
Uanis(N059) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05C) \\sim Ueq,
Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(N05F) \\sim Ueq,
Uanis(C05G) \\sim Ueq, Uanis(O05H) \\sim Ueq, Uanis(C05I) \\sim Ueq,
Uanis(C05J) \\sim Ueq, Uanis(C05K) \\sim Ueq, Uanis(C05L) \\sim Ueq,
Uanis(C05M) \\sim Ueq, Uanis(C05O) \\sim Ueq, Uanis(O05Q) \\sim Ueq,
Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C05W) \\sim Ueq,
Uanis(C05X) \\sim Ueq, Uanis(C05Y) \\sim Ueq, Uanis(C05Z) \\sim Ueq,
Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C062) \\sim Ueq,
Uanis(C063) \\sim Ueq, Uanis(C064) \\sim Ueq, Uanis(C066) \\sim Ueq,
Uanis(C068) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C06B) \\sim Ueq,
Uanis(C06C) \\sim Ueq, Uanis(C06D) \\sim Ueq, Uanis(C06E) \\sim Ueq,
Uanis(C06G) \\sim Ueq, Uanis(C06H) \\sim Ueq, Uanis(C06I) \\sim Ueq,
Uanis(C06J) \\sim Ueq, Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06O) \\sim Ueq, Uanis(C06P) \\sim Ueq,
Uanis(C06R) \\sim Ueq, Uanis(C06T) \\sim Ueq, Uanis(C06U) \\sim Ueq,
Uanis(C06W) \\sim Ueq, Uanis(C06Y) \\sim Ueq, Uanis(C06Z) \\sim Ueq,
Uanis(C070) \\sim Ueq, Uanis(C074) \\sim Ueq, Uanis(C075) \\sim Ueq,
Uanis(C078) \\sim Ueq, Uanis(C07C) \\sim Ueq, Uanis(C07D) \\sim Ueq,
Uanis(C07K) \\sim Ueq, Uanis(C07L) \\sim Ueq, Uanis(C07P) \\sim Ueq,
Uanis(C084) \\sim Ueq, Uanis(C06F) \\sim Ueq, Uanis(C05V) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C07R) \\sim Ueq,
Uanis(C05R) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(N00X) \\sim Ueq,
Uanis(C052) \\sim Ueq, Uanis(C06X) \\sim Ueq, Uanis(C07W) \\sim Ueq, Uanis(C15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C06F) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C05V) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C07P) \\sim Ueq, Uanis(C04M) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C06F) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C05V) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C07P) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C05V) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C06F) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C07P) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C06F) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C07P) \\sim Ueq,
Uanis(C05V) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C04M) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed X: O05Q(0.02405)
 Fixed Y: O05Q(0.22373)
 Fixed Z: O05Q(0.63968)
6.a Aromatic/amide H refined with riding coordinates:
 N00I(H00I), N00Q(H00Q), N00R(H00R), C00T(H00T), N014(H014), C018(H018),
 N019(H019), N01C(H01C), C01D(H01D), N01F(H01F), C01H(H01H), C01I(H01I),
 N01J(H01J), C01M(H01M), C01N(H01N), C01O(H01O), N01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021),
 C022(H022), C024(H024), C025(H025), C02A(H02A), C02C(H02C), C02G(H02G),
 N02K(H02K), C02L(H02L), C02M(H02M), C02O(H02O), C02U(H02U), C02Y(H02Y),
 C031(H031), C032(H032), C033(H033), C034(H034), C036(H036), C03B(H03B),
 C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03J(H03J),
 C03K(H03K), C03M(H03M), C03P(H03P), C03U(H03U), C03V(H03V), C03W(H03W),
 C03X(H03X), C03Y(H03Y), C040(H040), C042(H042), C043(H043), C045(H045),
 C048(H048), C049(H049), C04A(H04A), C04D(H04D), C04E(H04E), C04F(H04F),
 C04H(H04H), C04I(H04I), N04J(H04J), C04K(H04K), C04L(H04L), C04N(H04N),
 C04Q(H04Q), C04R(H04R), C04T(H04T), C04V(H04V), C04X(H04X), N04Z(H04Z),
 C050(H050), C055(H055), C056(H056), C057(H057), C05A(H05A), C05C(H05C),
 C05D(H05D), C05G(H05G), C05I(H05I), C05K(H05K), C05L(H05L), C05M(H05M),
 C05O(H05O), C05T(H05T), C05X(H05X), C05Y(H05Y), C05Z(H05Z), C060(H060),
 C061(H061), C062(H062), C063(H063), C064(H064), C066(H066), C06A(H06A),
 C06B(H06B), C06C(H06C), C06D(H06D), C06G(H06G), C06H(H06H), C06I(H06I),
 C06J(H06J), C06L(H06L), C06O(H06O), C06R(H06R), C06T(H06T), C06U(H06U),
 C06Y(H06Y), C070(H070), C074(H074), C075(H075), C078(H078), C07C(H07C),
 C07L(H07L), C07P(H07P), C084(H084), C05V(H05V), C05S(H05S), C07R(H07R),
 C05R(H05R), C027(H027), C06X(H06X), C07W(H07W), C15(H15)
6.b Fitted hexagon refined as free rotating group:
 C07P(C084,C06F,C05V,C05S,C04M), C07R(C05R,C027,N00X,C052,C06X)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 2592 electrons were 
found in a volume of 13080\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
8[CF3SO3], 1[C2H6O], 8.5[C3H7NO], 26.5[H2O] per Asymmetric Unit 
which account for 2430 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33416
_shelx_hkl_checksum              68181
_shelx_fab_checksum              15091
_olex2_submission_special_instructions 'No special instructions were received'