Highly selective synthesis and near-infrared photothermal conversion of metalla-Borromean ring and [2]catenane assemblies
Dang, Li-Long; Li, Ting-Ting; Zhang, Ting-Ting; Zhao, Ying; Chen, Tian; Gao, Xiang; Ma, Lufang; Jin, Guo-Xin; Chemical Science  (2022) –; doi:10.1039/D2SC00437B

data_1566754
_publ_section_title
;
 Highly selective synthesis and near-infrared photothermal conversion of
 metalla-Borromean ring and [2]catenane assemblies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00437B
_journal_year                    2022
_chemical_formula_moiety         'C124 H117 N4 O8 Rh4, 10[CF3SO3]'
_chemical_formula_sum            'C134 H116 F30 N4 O38 Rh4 S10'
_chemical_formula_weight         3693.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-28 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3957(12)
_cell_length_b                   27.2297(11)
_cell_length_c                   40.625(3)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      52.6640
_cell_measurement_theta_min      3.0430
_cell_volume                     32518(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  60.00   1.00    5.00    --   40.73 -57.00  30.00   65
  2  \w     38.00 122.00   1.00    5.00    --  107.58 -45.00 -30.00   84
  3  \w     56.00 137.00   1.00    5.00    --  107.58 -61.00-150.00   81
  4  \w     43.00  93.00   1.00    5.00    --  107.58 -95.00-150.00   50
  5  \w     26.00  77.00   1.00    5.00    --   40.73-125.00-150.00   51
  6  \w    -92.00 -22.00   1.00    5.00    --  -40.73 -57.00   0.00   70
  7  \w     97.00 122.00   1.00    5.00    --  107.58 125.00 120.00   25
  8  \w    133.00 158.00   1.00    5.00    --  107.58 125.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076624000
_diffrn_orient_matrix_UB_12      -0.0143867000
_diffrn_orient_matrix_UB_13      -0.0362582000
_diffrn_orient_matrix_UB_21      -0.0501123000
_diffrn_orient_matrix_UB_22      -0.0121489000
_diffrn_orient_matrix_UB_23      0.0078058000
_diffrn_orient_matrix_UB_31      -0.0133814000
_diffrn_orient_matrix_UB_32      0.0533237000
_diffrn_orient_matrix_UB_33      -0.0080288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            81531
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.832
_diffrn_reflns_theta_min         3.740
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             14900
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.639(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2259
_refine_ls_number_reflns         48239
_refine_ls_number_restraints     7595
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.484
_reflns_Friedel_fraction_full    0.525
_reflns_Friedel_fraction_max     0.478
_reflns_number_gt                14141
_reflns_number_total             48239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00437b2.cif
_cod_data_source_block           pna21
_cod_depositor_comments
;

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C268 H233 F60 N8 O76 Rh8 S20'
_cod_original_formula_weight         7386.09
_cod_original_formula_moiety         '2(C124 H117 N4 O8 Rh4), 20[CF3SO3]'
_cod_original_formula_units_Z            4
_cod_database_code               1566754
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.520
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.361(10)
 0.639(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C137-C9
 2.34 with sigma of 0.02
 C41-C85 = C163-C171 = C21-C83 = C165-C43
 1.53 with sigma of 0.02
 C199-C231 = C119-C25 = C49-C59 = C197-C239 = C99-C29
 1.53 with sigma of 0.02
 C5-C224
 1.53 with sigma of 0.02
 C59-C49 = C25-C119
 1.53 with sigma of 0.02
 C59-C49 = C25-C119 = C231-C199 = C99-C29 = C239-C197
 1.53 with sigma of 0.01
 C59-C25
 2.68 with sigma of 0.02
 C113-C185 = C187-C23
 1.53 with sigma of 0.02
 C59-C197
 2.68 with sigma of 0.02
 C35-C137
 2.34 with sigma of 0.02
 C119-C199
 2.68 with sigma of 0.02
 C119-C49
 2.68 with sigma of 0.02
 C183-C187
 2.68 with sigma of 0.02
 C235-C213
 2.64 with sigma of 0.02
 C36-C30
 1.35 with sigma of 0.02
 C235-C105
 2.64 with sigma of 0.02
 C237-C53 = C117-C211 = C15-C105 = C107-C235 = C233-C213
 1.53 with sigma of 0.02
 C248-C71
 1.35 with sigma of 0.02
 C248-C143
 2.34 with sigma of 0.02
 C248-C141
 2.34 with sigma of 0.02
 C234-C137
 1.13 with sigma of 0.02
 C184-C234
 1.54 with sigma of 0.02
 C133-C17
 1.54 with sigma of 0.02
 C28-C36
 2.34 with sigma of 0.02
 C36-C32
 2.34 with sigma of 0.02
 C65-C222
 2.34 with sigma of 0.02
 C230-C65
 2.34 with sigma of 0.02
 C120-C1 = C108-C1 = C108-C110 = C110-C147 = C147-C130 = C120-C130
 1.39 with sigma of 0.02
 C124-C144 = C37-C218 = C37-C144 = C218-C216 = C126-C216
 1.39 with sigma of 0.02
 C216-C124
 2.39 with sigma of 0.02
 C37-C216
 2.39 with sigma of 0.02
 C218-C126
 2.39 with sigma of 0.02
 C144-C218
 2.39 with sigma of 0.02
 C126-C144
 2.39 with sigma of 0.02
 C124-C37
 2.39 with sigma of 0.02
 C94-C12 = C168-C94 = C168-C164 = C14-C148 = C164-C148
 1.39 with sigma of 0.02
 C58-C178 = C178-C172 = C172-C149 = C174-C149 = C60-C174 = C58-C60
 1.39 with sigma of 0.02
 C80-C155 = C54-C80 = C66-C64 = C66-C75
 1.39 with sigma of 0.02
 C68-C70 = C72-C74 = C76-C78
 1.39 with sigma of 0.02
 C146-C78 = C39-C146 = C157-C39 = C157-C79 = C76-C79
 1.39 with sigma of 0.02
 C104-C31 = C31-C100
 2.48 with sigma of 0.02
 C31-C102
 1.53 with sigma of 0.02
 C240-C145
 1.53 with sigma of 0.02
 C31-C145
 1.2 with sigma of 0.02
 C69-C134
 2.48 with sigma of 0.02
 C69-C138
 2.48 with sigma of 0.02
 C248-C71 = C69-C136
 1.53 with sigma of 0.02
 C248-C69
 1.2 with sigma of 0.02
 C192-C226
 1.53 with sigma of 0.02
 C192-C73
 1.2 with sigma of 0.02
 C198-C73
 1.53 with sigma of 0.02
 C192-C226 = C198-C73
 1.53 with sigma of 0.02
 C200-C73
 2.38 with sigma of 0.02
 C73-C196
 2.38 with sigma of 0.02
 Rh7-C199 = Rh7-C99
 2.1 with sigma of 0.02
 Rh4-C105 = Rh4-C211 = Rh4-C107
 2.1 with sigma of 0.02
 C230-C159 = C228-C161 = C222-C129
 1.53 with sigma of 0.02
 C234-C35
 3.4 with sigma of 0.02
 C234-C9
 3.4 with sigma of 0.02
 C69-C143
 3.4 with sigma of 0.02
 C69-C141
 3.4 with sigma of 0.02
 Rh5-C140
 3.1 with sigma of 0.02
 Rh5-C132
 3.1 with sigma of 0.02
 Rh6-C180
 3.1 with sigma of 0.02
 Rh6-C188
 3.1 with sigma of 0.02
 C111-C141
 1.53 with sigma of 0.02
 C143-C81 = C9-C221
 1.53 with sigma of 0.02
 C42-C55 = C190-C40 = C48-C176 = C166-C46
 1.53 with sigma of 0.02
 C35-C111
 2.6 with sigma of 0.02
 C221-C143
 2.6 with sigma of 0.02
 C111-C71
 2.6 with sigma of 0.02
 C81-C71
 2.6 with sigma of 0.02
 C221-C139
 2.6 with sigma of 0.02
 C81-C9
 2.6 with sigma of 0.02
 C139-C223
 2.6 with sigma of 0.02
 C35-C223
 1.53 with sigma of 0.02
 C7-C150 = C7-C6 = C160-C142 = C8-C142
 1.39 with sigma of 0.02
 C191-C227 = C3-C195 = C47-C97 = C193-C189
 1.53 with sigma of 0.02
 C95-C57
 1.53 with sigma of 0.02
 C169-C167
 1.53 with sigma of 0.02
 C97-C3
 2.64 with sigma of 0.02
 C193-C47
 2.64 with sigma of 0.02
 C57-C191
 2.64 with sigma of 0.02
 C57-C189
 2.64 with sigma of 0.02
 C95-C227
 2.64 with sigma of 0.02
 C195-C191
 2.64 with sigma of 0.02
 C3-C227
 2.64 with sigma of 0.02
 C195-C47
 2.64 with sigma of 0.02
 C193-C95
 2.64 with sigma of 0.02
 C97-C189
 2.64 with sigma of 0.02
 C43-C83
 2.64 with sigma of 0.02
 C43-C41
 2.64 with sigma of 0.02
 C229-C185
 2.64 with sigma of 0.02
 C93-C229
 1.53 with sigma of 0.02
 C229-C91
 2.64 with sigma of 0.02
 C103-C101
 2.64 with sigma of 0.02
 C207-C51 = C203-C209 = C205-C13 = C201-C103 = C115-C101
 1.53 with sigma of 0.02
 C115-C201
 2.64 with sigma of 0.02
 C103-C205
 2.64 with sigma of 0.02
 C13-C51
 2.64 with sigma of 0.02
 C203-C115
 2.64 with sigma of 0.02
 C207-C205
 2.64 with sigma of 0.02
 C207-C203
 2.64 with sigma of 0.02
 C13-C201
 2.64 with sigma of 0.02
 C209-C101
 2.64 with sigma of 0.02
 C203-C209
 1.53 with sigma of 0.01
 C209-C51
 2.64 with sigma of 0.02
 O15-C7
 1.3 with sigma of 0.02
 C233-C53
 2.64 with sigma of 0.02
 C117-C53
 2.64 with sigma of 0.02
 C107-C233
 2.64 with sigma of 0.02
 C237-C211
 2.64 with sigma of 0.02
 C117-C105
 2.64 with sigma of 0.02
 C15-C211
 2.64 with sigma of 0.02
 C15-C107
 2.64 with sigma of 0.02
 C241-C183
 1.53 with sigma of 0.02
 C241-C91
 2.68 with sigma of 0.02
 C245-C109
 2.68 with sigma of 0.02
 C123-C219
 2.68 with sigma of 0.02
 C243-C215
 2.68 with sigma of 0.02
 C243-C217
 2.68 with sigma of 0.02
 C241-C23
 2.68 with sigma of 0.02
 C121-C217
 2.68 with sigma of 0.02
 C123-C27
 2.68 with sigma of 0.02
 C121-C219
 2.68 with sigma of 0.02
 C217-C245 = C109-C121 = C61-C219 = C215-C123 = C27-C243
 1.53 with sigma of 0.02
 C61-C109
 2.68 with sigma of 0.02
 C245-C27
 2.68 with sigma of 0.02
 C61-C215
 2.68 with sigma of 0.02
 C247-C183
 2.68 with sigma of 0.02
 C247-C93
 2.68 with sigma of 0.02
 C247-C91
 1.53 with sigma of 0.02
 C211-C237
 2.68 with sigma of 0.02
 C53-C237
 1.53 with sigma of 0.02
 C237-C213
 2.68 with sigma of 0.02
 C49-C239
 2.68 with sigma of 0.02
 C29-C199
 2.68 with sigma of 0.02
 C197-C29
 2.68 with sigma of 0.02
 C239-C99
 2.68 with sigma of 0.02
 C231-C25
 2.68 with sigma of 0.02
 C231-C99
 2.68 with sigma of 0.02
 C129-C224
 2.54 with sigma of 0.02
 C129-C220
 2.54 with sigma of 0.02
 C72-C50 = C84-C50 = C86-C52 = C70-C52
 1.39 with sigma of 0.02
 C187-C185
 2.68 with sigma of 0.02
 C187-C183
 2.68 with sigma of 0.02
 C93-C229 = C185-C113 = C23-C187 = C241-C183 = C91-C247
 1.53 with sigma of 0.01
 C113-C93
 2.68 with sigma of 0.02
 C113-C23
 2.68 with sigma of 0.02
 C125-C104 = C127-C106
 1.53 with sigma of 0.01
 H11F-H22H
 2.1 with sigma of 0.02
 H12N-H12K
 2.1 with sigma of 0.02
 H43B-H45C_$1
 2.1 with sigma of 0.02
 H12L-H12N
 2.1 with sigma of 0.02
4. Restrained planarity
 C235, C233, C237, C15, C107, C213, C53, C211, C105
 with sigma of 0.1
 C65, C73, C192, C220, C222, C224, C226, C228, C230, C232
 with sigma of 0.1
 N2, C73, C192, C194, C196, C198, C200, C202
 with sigma of 0.1
 C37, C120, C122, C124, C126, C128, C130, C144, C216, C218
 with sigma of 0.1
 C9, C35, C69, C71, C81, C111, C137, C139, C141, C143, C221, C223, C234, C248
 with sigma of 0.1
 C17, C38, C40, C42, C44, C46, C48, C55, C166, C170, C176, C190, C214, C246
 with sigma of 0.1
 C2, C31, C36, C63, C96, C98, C100, C102, C104, C106, C125, C127, C145, C162
 with sigma of 0.1
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
8.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B)
8.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C59(H59A,H59B,H59C), C85(H85A,H85B,H85C), C119(H11M,H11N,
 H11O), C179(H17J,H17K,H17L), C187(H18D,H18E,H18F), C235(H23D,H23E,H23F)
8.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C22(H22), C24(H24), C194(H194), C196(H196), C200(H200),
 C202(H202), C236(H236), C238(H238), C242(H242), C244(H244), C26(H26), C28(H28),
  C32(H32), C34(H34), C204(H204), C206(H206), C210(H210), C212(H212),
 C132(H132), C134(H134), C138(H138), C140(H140), C131(H131), C33(H33), C67(H67),
  C135(H135), C180(H180), C182(H182), C186(H186), C188(H188), C37(H37),
 C39(H39), C151(H151), C19(H19), C153(H153), C77(H77), C82(H82), C88(H88),
 C90(H90), C92(H92), C94(H94), C112(H112), C114(H114), C116(H116), C118(H118),
 C144(H144), C146(H146), C148(H148), C149(H149), C152(H152), C154(H154),
 C156(H156), C158(H158), C157(H157), C164(H164), C168(H168), C172(H172),
 C174(H174), C178(H178), C216(H216), C218(H218)
8.d Fitted pentagon refined as free rotating group:
 C47(C189,C95,C191,C3), C49(C197,C99,C199,C25), C87(C175,C11,C177,C89),
 C91(C183,C23,C185,C93), C105(C211,C53,C213,C107), C163(C41,C165,C83,C167),
 C201(C101,C203,C51,C205), C215(C27,C217,C109,C219)
8.e Fitted hexagon refined as free rotating group:
 N1(C16,C18,C20,C22,C24), N2(C194,C196,C198,C200,C202), N3(C236,C238,C240,C242,
 C244), N4(C26,C28,C30,C32,C34), N5(C204,C206,C208,C210,C212), N6(C132,C134,
 C136,C138,C140), N7(C131,C33,C133,C67,C135), N8(C180,C182,C184,C186,C188),
 C4(C6,C8,C10,C12,C14), C38(C40,C42,C44,C46,C48), C54(C56,C58,C60,C62,C64),
 C68(C70,C72,C74,C76,C78), C75(C151,C19,C153,C77,C155), C82(C84,C86,C88,C90,
 C92), C96(C98,C100,C102,C104,C106), C108(C110,C112,C114,C116,C118), C120(C122,
 C124,C126,C128,C130), C139(C35,C141,C71,C143,C9), C150(C152,C154,C156,C158,
 C160), C220(C222,C224,C226,C228,C230)
8.f Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C55(H55A,
 H55B,H55C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C),
 C81(H81A,H81B,H81C), C97(H97A,H97B,H97C), C103(H10A,H10B,H10C), C111(H11D,H11E,
 H11F), C113(H11G,H11H,H11I), C115(H11J,H11K,H11L), C117(H11A,H11B,H11C),
 C121(H12A,H12B,H12C), C123(H12D,H12E,H12F), C125(H12J,H12K,H12L), C127(H12M,
 H12N,H12O), C129(H12G,H12H,H12I), C159(H15D,H15E,H15F), C161(H16A,H16B,H16C),
 C166(H16D,H16E,H16F), C169(H16G,H16H,H16I), C171(H17A,H17B,H17C), C173(H17D,
 H17E,H17F), C176(H17G,H17H,H17I), C181(H18A,H18B,H18C), C190(H19A,H19B,H19C),
 C193(H19D,H19E,H19F), C195(H19G,H19H,H19I), C207(H20A,H20B,H20C), C209(H20D,
 H20E,H20F), C221(H22D,H22E,H22F), C223(H22G,H22H,H22I), C225(H22A,H22B,H22C),
 C227(H22J,H22K,H22L), C229(H22M,H22N,H22O), C231(H23J,H23K,H23L), C233(H23A,
 H23B,H23C), C237(H23G,H23H,H23I), C239(H23M,H23N,H23O), C241(H24G,H24H,H24I),
 C243(H24A,H24B,H24C), C245(H24D,H24E,H24F), C247(H24J,H24K,H24L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 5774 electrons were 
found in a volume of 15988\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
20[CF3SO3] per Asymmetric Unit 
which account for 5840 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              37169
_shelx_hkl_checksum              9093
_shelx_fab_checksum              36511
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.896
_oxdiff_exptl_absorpt_empirical_full_min 0.581