Acid/base responsive pseudo[3]rotaxanes from amine naphthotubes and bis-pyridinium/isoquinolinium guests.
Zheng, Li-Shuo; Nian, Hao; Wang, Song-Meng; Wang, Yan-Fang; Jiang, Wei; Wang, Li-Li; Yang, Liu-Pan; Organic & biomolecular chemistry 22 (2024) 7996–8001; doi:10.1039/d4ob01268b

data_7160127
_publ_section_title
;
 Acid/base responsive pseudo[3]rotaxanes from amine naphthotubes and
 bis-pyridinium/isoquinolinium guests.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7996
_journal_page_last               8001
_journal_paper_doi               10.1039/d4ob01268b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety
'2(F6 P), 2(C66 H70 N2 O8), C28 H34 N2, 3(C2 H3 N), [+ solvents]'
_chemical_formula_sum            'C166 H183 F12 N9 O16 P2'
_chemical_formula_weight         2850.14
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                65.842(2)
_cell_angle_beta                 74.382(2)
_cell_angle_gamma                77.047(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6160(7)
_cell_length_b                   22.8099(10)
_cell_length_c                   24.2217(10)
_cell_measurement_reflns_used    8999
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.560
_cell_measurement_theta_min      3.551
_cell_volume                     7517.4(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            194297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         1.775
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.7921.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2289
_refine_ls_number_reflns         26565
_refine_ls_number_restraints     2814
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1614P)^2^+7.0287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20995
_reflns_number_total             26565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01268b2.cif
_cod_data_source_block           zls
_cod_depositor_comments          'Adding full bibliography for 7160127.cif.'
_cod_database_code               7160127
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-F3 = P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8
 1.65 with sigma of 0.02
 P2-F3 \\sim P2-F4 \\sim P2-F5 \\sim P2-F6 \\sim P2-F7 \\sim P2-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 P2-F3 \\sim P2-F3A
 with sigma of 0.02
 P2-F4 \\sim P2-F4A
 with sigma of 0.02
 P2-F5 \\sim P2-F5A
 with sigma of 0.02
 P2-F6 \\sim P2-F6A
 with sigma of 0.02
 P2-F7 \\sim P2-F7A
 with sigma of 0.02
 P2-F8 \\sim P2-F8A
 with sigma of 0.02
 F6A-F3A \\sim F7A-F3A \\sim F8A-F3A \\sim F4A-F3A \\sim F7A-F6A \\sim F8A-F6A
\\sim F8A-F4A \\sim F7A-F4A
 \\sim F5A-F4A \\sim F7A-F5A \\sim F6A-F5A \\sim F8A-F5A
 with sigma of 0.02
 P2-F4A \\sim P2-F4B
 with sigma of 0.02
 N00O-C04L \\sim N00O-C16
 with sigma of 0.02
 P2-F3A \\sim P2-F3B
 with sigma of 0.02
 P2-F8A \\sim P2-F8B
 with sigma of 0.02
 P2-F5A \\sim P2-F5B
 with sigma of 0.02
 C03X-C04F \\sim C11-C10
 with sigma of 0.02
 P2-F6A \\sim P2-F6B
 with sigma of 0.02
 P2-F7A \\sim P2-F7B
 with sigma of 0.02
 C03X-C04R \\sim C11-C9
 with sigma of 0.02
 F7B-F6B \\sim F7B-F5B \\sim F7B-F4B \\sim F7B-F3B \\sim F4B-F3B \\sim F8B-F4B
\\sim F8B-F6B \\sim F6B-F5B
 \\sim F5B-F4B \\sim F8B-F5B
 with sigma of 0.02
 C03X-C051 \\sim C11-C12
 with sigma of 0.02
 N043-C04F \\sim N0-C10
 with sigma of 0.02
 N043-C04I \\sim N0-C7
 with sigma of 0.02
 N043-C4 \\sim N0-C4A
 with sigma of 0.02
 C04I-C04Z \\sim C7-C8
 with sigma of 0.02
 C04L-C04X \\sim C16-C1
 with sigma of 0.02
 C04R-C04Z \\sim C9-C8
 with sigma of 0.02
 C04R-C056 \\sim C9-C15
 with sigma of 0.02
 C04T-C055 \\sim C5-C6
 with sigma of 0.02
 C04T-C057 \\sim C5-C0
 with sigma of 0.02
 C04X-C05D \\sim C1-C05E
 with sigma of 0.02
 C051-C054 \\sim C12-C13
 with sigma of 0.02
 C054-C058 \\sim C13-C14
 with sigma of 0.02
 C055-C05G \\sim C6-C05H
 with sigma of 0.02
 C056-C058 \\sim C15-C14
 with sigma of 0.02
 C057-C05J \\sim C0-C3
 with sigma of 0.02
 C05D-C05S \\sim C05E-C2
 with sigma of 0.02
 C05G-C4 \\sim C05H-C4A
 with sigma of 0.02
 C05J-C05S \\sim C3-C2
 with sigma of 0.02
 N00O-C04X \\sim N00O-C1
 with sigma of 0.04
 C03X-N043 \\sim C11-N0
 with sigma of 0.04
 C03X-C04Z \\sim C11-C8
 with sigma of 0.04
 C03X-C054 \\sim C11-C13
 with sigma of 0.04
 C03X-C056 \\sim C11-C15
 with sigma of 0.04
 N043-C04Z \\sim N0-C8
 with sigma of 0.04
 N043-C05G \\sim N0-C05H
 with sigma of 0.04
 C04F-C04I \\sim C10-C7
 with sigma of 0.04
 C04F-C04R \\sim C10-C9
 with sigma of 0.04
 C04F-C051 \\sim C10-C12
 with sigma of 0.04
 C04F-C4 \\sim C10-C4A
 with sigma of 0.04
 C04I-C04R \\sim C7-C9
 with sigma of 0.04
 C04I-C4 \\sim C7-C4A
 with sigma of 0.04
 C04L-C05D \\sim C16-C05E
 with sigma of 0.04
 C04R-C051 \\sim C9-C12
 with sigma of 0.04
 C04R-C058 \\sim C9-C14
 with sigma of 0.04
 C04T-C05G \\sim C5-C05H
 with sigma of 0.04
 C04T-C05J \\sim C5-C3
 with sigma of 0.04
 C04X-C05S \\sim C1-C2
 with sigma of 0.04
 C04Z-C056 \\sim C8-C15
 with sigma of 0.04
 C051-C058 \\sim C12-C14
 with sigma of 0.04
 C054-C056 \\sim C13-C15
 with sigma of 0.04
 C055-C057 \\sim C6-C0
 with sigma of 0.04
 C055-C4 \\sim C6-C4A
 with sigma of 0.04
 C057-C05S \\sim C0-C2
 with sigma of 0.04
 C05D-C05J \\sim C05E-C3
 with sigma of 0.04
 P01-F00C \\sim P01-F00D
 with sigma of 0.02
 P01-F00H \\sim P01-F00I
 with sigma of 0.02
 P01-F00L \\sim P01-F00M
 with sigma of 0.02
 P01-F00Q \\sim P01-F00R
 with sigma of 0.02
 P01-F00Y \\sim P01-F00Z
 with sigma of 0.02
 P01-F019 \\sim P01-F0
 with sigma of 0.02
 O00E-C04J \\sim O00E-C17
 with sigma of 0.02
 C04J-C04N \\sim C17-C18
 with sigma of 0.02
 C04N-C050 \\sim C18-C19
 with sigma of 0.02
 C050-C059 \\sim C19-C1A
 with sigma of 0.02
 O00E-C04N \\sim O00E-C18
 with sigma of 0.04
 C04J-C050 \\sim C17-C19
 with sigma of 0.04
 C04N-C059 \\sim C18-C1A
 with sigma of 0.04
 O01B-C042 \\sim O01C-C042
 with sigma of 0.02
 O01B-C05I \\sim O01C-C20
 with sigma of 0.02
 C05I-C05T \\sim C20-C1B
 with sigma of 0.02
 C05R-C05T \\sim C1C-C1B
 with sigma of 0.02
 C05R-C05U \\sim C1C-C05V
 with sigma of 0.02
 O01B-C05T \\sim O01C-C1B
 with sigma of 0.04
 C042-C05I \\sim C042-C20
 with sigma of 0.04
 C05I-C05R \\sim C20-C1C
 with sigma of 0.04
 C05T-C05U \\sim C1B-C05V
 with sigma of 0.04
 C04X-C04L \\sim C05D-C04X \\sim C05S-C05D \\sim C05S-C05J \\sim C05J-C057
\\sim C057-C04T \\sim C055-
 C04T \\sim C05G-C055 \\sim C4-C05G
 with sigma of 0.02
 C16-C1 \\sim C1-C05E \\sim C2-C05E \\sim C3-C2 \\sim C3-C0 \\sim C5-C0 \\sim
C6-C5 \\sim C6-C05H \\sim C4A-C05H
 with sigma of 0.02
 F00R-F00I \\sim F00Z-F00R \\sim F00R-F0 \\sim F00R-F00D \\sim F00I-F00D \\sim
F00Z-F00I \\sim F00Z-F0
 \\sim F00D-F0 \\sim F00M-F0 \\sim F00M-F00D \\sim F00Z-F00M \\sim F00M-F00I
 with sigma of 0.02
 F4-F3 \\sim F8-F4 \\sim F7-F4 \\sim F5-F4 \\sim F7-F5 \\sim F6-F5 \\sim F7-F6
\\sim F8-F6 \\sim F8-F5 \\sim F6-F3
 \\sim F8-F3
 with sigma of 0.02
3. Rigid bond restraints
 O00A, C03F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O00K, C03N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C036, C03N, C037, C044, C04B, C049, C04A, C01T, C027, C032, C033, C04O, C05B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01R, C01W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
P2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C03X \\sim N043 \\sim C04F \\sim C04I \\sim C04R \\sim C04T \\sim C04Z \\sim
C051 \\sim C054 \\sim C055 \\sim C056 \\sim C057 \\sim C058 \\sim C05D \\sim
C05G \\sim C05J \\sim C05S \\sim C4 \\sim C05E \\sim C2 \\sim C3 \\sim C0 \\sim
C5 \\sim C6 \\sim C05H \\sim C4A \\sim N0 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C1 \\sim C04X \\sim
C04L \\sim C16 \\sim N00O: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F00H \\sim P01 \\sim F00Q \\sim F00R \\sim F00I \\sim F00Y \\sim F00Z \\sim
F00C \\sim F00D \\sim F019 \\sim F0 \\sim F00L \\sim F00M: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O00E \\sim C04J \\sim C04N \\sim C050 \\sim C17 \\sim C18 \\sim C19 \\sim C1A
\\sim C059: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O01B \\sim C042 \\sim C05I \\sim C05R \\sim C05T \\sim C05U \\sim O01C \\sim
C20 \\sim C1B \\sim C1C \\sim C05V: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C05L \\sim C04G \\sim N053 \\sim N05C \\sim C05F \\sim C04W \\sim N01A \\sim
C03V \\sim C03W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F4 \\sim P2 \\sim F4A \\sim F7B \\sim F6B \\sim F4B \\sim F3A \\sim F8A \\sim
F3B \\sim F8B \\sim F5 \\sim F7A \\sim F5A \\sim F6A \\sim F3 \\sim F8 \\sim F6
\\sim F5B \\sim F7: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O00Z \\sim C03S \\sim C04O \\sim C05B \\sim C05P \\sim C05N: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 P2, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03X, N043, C04F, C04I, C04R, C04T, C04Z, C051, C054, C055, C056, C057, C058,
 C05G, C05J, C4, C3, C0, C5, C6, C05H, C4A, N0, C7, C8, C9, C10, C11, C12, C13,
 C14, C15, C04L, C04X, C05D, C05S, C1, C05E, C2, C16, N00O
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F00H, P01, F00Q, F00R, F00I, F00Y, F00Z, F00C, F00D, F019, F0, F00L, F00M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00E, C04J, C04N, C050, C059, C17, C18, C19, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O01B, C05I, C05R, C05T, C05U, O01C, C20, C1B, C1C, C05V, C042
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F5B, P2, F4A, F7B, F6B, F4B, F3A, F8A, F3B, F8B, F5, F7A, F5A, F6A, F3, F8,
 F4, F6, F7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O00Z, C03S, C04O, C05B, C05N, C05P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 1*[Sof(F3)+Sof(F4)+Sof(F5)+Sof(F6)+Sof(F7)+Sof(F8)]+1*[Sof(F4A)+Sof(F3A)+
 Sof(F8A)+Sof(F5A)+Sof(F6A)+Sof(F7A)]+1*[Sof(F7B)+Sof(F5B)+Sof(F6B)+Sof(F8B)+
 Sof(F3B)+Sof(F4B)]=1 with esd of 0
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C05E)=Sof(H15)=Sof(HW)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C05H)=Sof(H16)=Sof(HX)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(N0)=Sof(C7)=Sof(H7A)=Sof(C8)=Sof(H8A)=Sof(C9)=Sof(C10)=
 Sof(H10A)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13A)=Sof(C14)=Sof(H14A)=
 Sof(C15)=Sof(H15A)=Sof(C16)=Sof(H16A)=Sof(H16B)=1-FVAR(2)
 Sof(C03X)=Sof(N043)=Sof(C04F)=Sof(H3)=Sof(C04I)=Sof(H4)=Sof(C04L)=Sof(H5)=
 Sof(HA)=Sof(C04R)=Sof(C04T)=Sof(H6)=Sof(HF)=Sof(C04X)=Sof(H7)=Sof(HI)=
 Sof(C04Z)=Sof(H8)=Sof(C051)=Sof(H051)=Sof(C054)=Sof(H054)=Sof(C055)=Sof(H9)=
 Sof(HM)=Sof(C056)=Sof(H056)=Sof(C057)=Sof(H10)=Sof(HN)=Sof(C058)=Sof(H058)=
 Sof(C05D)=Sof(H11)=Sof(HQ)=Sof(C05G)=Sof(H12)=Sof(HR)=Sof(C05J)=Sof(H13)=
 Sof(HS)=Sof(C05S)=Sof(H14)=Sof(HV)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Sof(F00R)=Sof(F00I)=Sof(F00M)=Sof(F00Z)=Sof(F00D)=Sof(F0)=1-FVAR(3)
 Sof(F00C)=Sof(F00H)=Sof(F00L)=Sof(F00Q)=Sof(F00Y)=Sof(F019)=FVAR(3)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(4)
 Sof(C04J)=Sof(H04W)=Sof(H04X)=Sof(C04N)=Sof(H04)=Sof(HD)=Sof(C050)=Sof(H05Z)=
 Sof(HL)=Sof(C059)=Sof(H05)=Sof(HO)=Sof(HP)=FVAR(4)
 Sof(O01C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C05V)=Sof(H05W)=Sof(H05X)=Sof(H05Y)=1-FVAR(5)
 Sof(O01B)=Sof(C05I)=Sof(H05I)=Sof(H05J)=Sof(C05R)=Sof(H05P)=Sof(H05Q)=
 Sof(C05T)=Sof(H05R)=Sof(H05S)=Sof(C05U)=Sof(H05T)=Sof(H05U)=Sof(H05V)=FVAR(5)
 Sof(F4A)=Sof(F3A)=Sof(F8A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=FVAR(6)
 Sof(F7B)=Sof(F5B)=Sof(F6B)=Sof(F8B)=Sof(F3B)=Sof(F4B)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C00V(H00V), C025(H025), C02Y(H02Y), C039(H039), C03H(H03H), C03O(H03P),
 C03T(H03T), C040(H040)
7.b Secondary CH2 refined with riding coordinates:
 C011(H01E,H01F), C01H(H01I,H01J), C01O(H01M,H01O), C01S(H01A,H01B), C01U(H01P,
 H01R), C01Y(H01C,H01D), C021(H02A,H02B), C02F(H02F,H02G), C02G(H02H,H02I),
 C02I(H02J,H02L), C02P(H02M,H02N), C035(H03I,H03J), C03B(H03A,H03B), C03I(H03L,
 H03N), C03K(H03D,H03E), C03Q(H03Q,H03R), C03U(H03F,H03G), C044(H04A,H04B),
 C04B(H04D,H04E), C04C(H04F,H04G), C04D(H04H,H04I), C04E(H04U,H04V), C04H(H04J,
 H04K), C04J(H04W,H04X), C04K(H04Y,H), C04L(H5,HA), C04N(H04,HD), C04O(H04L,
 H04M), C04Q(H04N,H04O), C04S(H1,HE), C04T(H6,HF), C04U(H04P,H04Q), C04X(H7,HI),
  C050(H05Z,HL), C055(H9,HM), C057(H10,HN), C05B(H05G,H05H), C05D(H11,HQ),
 C05G(H12,HR), C05I(H05I,H05J), C05J(H13,HS), C05P(H05N,H05O), C05R(H05P,H05Q),
 C05S(H14,HV), C05T(H05R,H05S), C4(H4A,H4B), C1(H1A,H1B), C05E(H15,HW), C2(H2A,
 H2B), C3(H3A,H3B), C0(H0A,H0B), C5(H5A,H5B), C6(H6A,H6B), C05H(H16,HX),
 C4A(H4AA,H4AB), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
7.c Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00I(H00I), N00M(H00M), N00N(H00N), C00P(H00P), C016(H016),
 C018(H018), C01F(H01G), C01G(H01H), C01J(H01K), C01L(H01L), C01N(H01N),
 C01Q(H01Q), C020(H020), C023(H023), C026(H026), C028(H028), C02B(H02D),
 C02C(H02C), C02E(H02E), C02J(H02O), C02K(H02K), C02S(H02S), C02T(H02T),
 C02U(H02U), C02X(H02X), C031(H031), C032(H032), C033(H033), C034(H034),
 C036(H036), C037(H037), C038(H038), C03C(H03C), C03D(H03K), C03J(H03O),
 C03M(H03M), C03Y(H03Y), C03Z(H03Z), C041(H041), C047(H047), C049(H049),
 C04A(H04C), C04F(H3), C04I(H4), C04Z(H8), C051(H051), C054(H054), C056(H056),
 C058(H058), C7(H7A), C8(H8A), C10(H10A), C12(H12A), C13(H13A), C14(H14A),
 C15(H15A)
7.d Idealised Me refined as rotating group:
 C03W(H03S,H03U,H03V), C045(H04R,H04S,H04T), C04M(H04Z,HB,HC), C04W(H18,HG,HH),
  C04Y(H2,HJ,HK), C052(H05A,H05B,H05C), C059(H05,HO,HP), C05A(H05D,H05E,H05F),
 C05L(H17,HT,HU), C05N(H05K,H05L,H05M), C05U(H05T,H05U,H05V), C1A(H1AA,H1AB,
 H1AC), C05V(H05W,H05X,H05Y)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              9441
_shelx_fab_checksum              55936
_olex2_submission_special_instructions 'No special instructions were received'