Dual molecular tweezers extending from a nanohoop.
Mirzaei, M. Saeed; Mirzaei, Saber; Espinoza Castro, Victor M.; Lawrence, Charlotte; Hernández Sánchez, Raúl; Chemical communications (Cambridge, England) 60 (2024) 14236–14239; doi:10.1039/d4cc03196b

data_7133944
_publ_section_title
;
 Dual molecular tweezers extending from a nanohoop.
;
_journal_issue                   96
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14236
_journal_page_last               14239
_journal_paper_doi               10.1039/d4cc03196b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '8(C6 H4 Cl2), C192 H200 N8 O8'
_chemical_formula_sum            'C240 H232 Cl16 N8 O8'
_chemical_formula_weight         3923.52
_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             2024-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-20 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                81.364(3)
_cell_angle_beta                 79.536(2)
_cell_angle_gamma                89.251(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7048(4)
_cell_length_b                   23.2163(8)
_cell_length_c                   32.0917(9)
_cell_measurement_reflns_used    16872
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1640
_cell_measurement_theta_min      2.5500
_cell_volume                     10650.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_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    -42.00  -3.00   0.50   20.00    --  -56.74  45.00 -30.00   78
  2  \w    -27.00  -1.00   0.50   20.00    --  -56.74  30.00  30.00   52
  3  \w    -35.00 -10.00   0.50   20.00    --  -63.95  30.00   0.00   50
  4  \w    -35.00 -10.00   0.50   20.00    --  -63.95  30.00  60.00   50
  5  \w   -107.00 -64.00   0.50   20.00    --  -68.46 -30.00-120.00   86
  6  \w   -122.00 -72.00   0.50   20.00    --  -68.46 -45.00 120.00  100
  7  \w   -110.00 -84.00   0.50   20.00    --  -68.46-125.00-150.00   52
  8  \w    -65.00 -38.00   0.50   20.00    --  -68.46  77.00 -30.00   54
  9  \w    -73.00 -43.00   0.50   20.00    --  -68.46  77.00 -60.00   60
 10  \w    -51.00 -15.00   0.50   20.00    --  -68.46  45.00  90.00   72
 11  \w    -49.00 -16.00   0.50   20.00    --  -68.46  45.00 120.00   66
 12  \w   -108.00 -71.00   0.50   20.00    --  -68.46 -45.00-180.00   74
 13  \w    -51.00 -17.00   0.50   20.00    --  -68.46  45.00  30.00   68
 14  \w    -51.00 -21.00   0.50   20.00    --  -68.46  45.00-150.00   60
 15  \w    -67.00 -33.00   0.50   20.00    --  -68.46  61.00 -90.00   68
 16  \w     85.00 121.00   0.50   20.00    --   81.77  45.00 -90.00   72
 17  \w     33.00  60.00   0.50   20.00    --   81.77 -61.00   0.00   54
 18  \w     98.00 125.00   0.50   20.00    --   81.77-178.00-180.00   54
 19  \w     94.00 125.00   0.50   20.00    --   81.77  77.00 -90.00   62
 20  \w     34.00 109.00   0.50   20.00    --   81.77-112.00  10.00  150
 21  \w     83.00 109.00   0.50   20.00    --   81.77-112.00 120.00   52
 22  \w     43.00 134.00   0.50   20.00    --   81.77  15.00-120.00  182
 23  \w     61.00 111.00   0.50   20.00    --   81.77-178.00 150.00  100
 24  \w     56.00  83.00   0.50   20.00    --   81.77 -77.00-150.00   54
 25  \w     62.00  91.00   0.50   20.00    --   81.77-178.00-180.00   58
 26  \w     47.00 108.00   0.50   20.00    --   81.77-112.00-150.00  122
 27  \w     41.00  69.00   0.50   20.00    --   81.77 -61.00  90.00   56
 28  \w     41.00  69.00   0.50   20.00    --   88.15 -61.00-180.00   56
 29  \w     43.00 104.00   0.50   20.00    --   88.15 -95.00  30.00  122
 30  \w     86.00 140.00   0.50   20.00    --   88.15  30.00 -90.00  108
 31  \w     85.00 131.00   0.50   20.00    --   88.15  77.00 -60.00   92
 32  \w     48.00 107.00   0.50   20.00    --   88.15-112.00 -60.00  118
 33  \w     40.00  70.00   0.50   20.00    --   88.15 -61.00  60.00   60
 34  \w     64.00  91.00   0.50   20.00    --   88.15 -77.00 -90.00   54
 35  \w     98.00 141.00   0.50   20.00    --   88.15  45.00 120.00   86
 36  \w     85.00 141.00   0.50   20.00    --   88.15  30.00  30.00  112
 37  \w     46.00  79.00   0.50   20.00    --   88.15 -77.00 120.00   66
 38  \w     98.00 129.00   0.50   20.00    --   88.15  77.00  30.00   62
 39  \w     42.00  71.00   0.50   20.00    --   88.15 -61.00 150.00   58
 40  \w     51.00  94.00   0.50   20.00    --   88.15-112.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136865000
_diffrn_orient_matrix_UB_12      -0.0475767000
_diffrn_orient_matrix_UB_13      -0.0270792000
_diffrn_orient_matrix_UB_21      0.0538346000
_diffrn_orient_matrix_UB_22      0.0378659000
_diffrn_orient_matrix_UB_23      -0.0402440000
_diffrn_orient_matrix_UB_31      0.0909243000
_diffrn_orient_matrix_UB_32      -0.0284325000
_diffrn_orient_matrix_UB_33      0.0092360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            123900
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.930
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orangish
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         41997
_refine_ls_number_restraints     751
_refine_ls_restrained_S_all      1.903
_refine_ls_R_factor_all          0.3942
_refine_ls_R_factor_gt           0.2792
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6169
_refine_ls_wR_factor_ref         0.6673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13029
_reflns_number_total             41997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03196b2.cif
_cod_data_source_block           tweezer2_rhs1
_cod_depositor_comments          'Adding full bibliography for 7133944.cif.'
_cod_database_code               7133944
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CHON
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11S-Cl3S
 1.75 with sigma of 0.02
 C16S-Cl4S
 1.75 with sigma of 0.02
 Cl3S-C16S
 2.75 with sigma of 0.02
 Cl4S-C11S
 2.75 with sigma of 0.02
 Cl2S-C1S
 1.75 with sigma of 0.02
 Cl1S-C2S
 1.75 with sigma of 0.02
 Cl1S-C1S
 2.75 with sigma of 0.02
 Cl2S-C2S
 2.75 with sigma of 0.02
 Cl5S-C21S
 1.75 with sigma of 0.02
 Cl6S-C22S
 1.75 with sigma of 0.02
 Cl6S-C21S
 2.75 with sigma of 0.02
 Cl5S-C22S
 2.75 with sigma of 0.02
 Cl12-C62S
 1.75 with sigma of 0.02
 Cl11-C61S
 1.75 with sigma of 0.02
 Cl12-C61S
 2.75 with sigma of 0.02
 Cl11-C62S
 2.75 with sigma of 0.02
 Cl15-C72S
 1.75 with sigma of 0.02
 Cl16-C71S
 1.75 with sigma of 0.02
 Cl16-C72S
 2.75 with sigma of 0.02
 Cl15-C71S
 2.75 with sigma of 0.02
 Cl14-C51S
 1.75 with sigma of 0.02
 Cl13-C52S
 1.75 with sigma of 0.02
 Cl14-C52S
 2.75 with sigma of 0.02
 Cl13-C51S
 2.75 with sigma of 0.02
 C27C-C28C
 1.5 with sigma of 0.02
 C27C-C30C
 1.5 with sigma of 0.02
 C27C-C29C
 1.5 with sigma of 0.02
 C29C-C28C
 2.5 with sigma of 0.02
 C28C-C30C
 2.5 with sigma of 0.02
 C30C-C29C
 2.5 with sigma of 0.02
 C27B-C30B
 1.5 with sigma of 0.02
 C27B-C28B
 1.5 with sigma of 0.02
 C27B-C29B
 1.5 with sigma of 0.02
 C29B-C28B
 2.5 with sigma of 0.02
 C28B-C30B
 2.5 with sigma of 0.02
 C30B-C29B
 2.5 with sigma of 0.02
 C31A-C33A
 1.5 with sigma of 0.02
 C31A-C32A
 1.5 with sigma of 0.02
 C31A-C34A
 1.5 with sigma of 0.02
 C32A-C33A
 2.5 with sigma of 0.02
 C33A-C34A
 2.5 with sigma of 0.02
 C34A-C32A
 2.5 with sigma of 0.02
 C41B-C42B
 1.5 with sigma of 0.02
 C41B-C44B
 1.5 with sigma of 0.02
 C41B-C43B
 1.5 with sigma of 0.02
 C43B-C44B
 2.5 with sigma of 0.02
 C42B-C43B
 2.5 with sigma of 0.02
 C31D-C34D
 1.5 with sigma of 0.02
 C31D-C33D
 1.5 with sigma of 0.02
 C31D-C32D
 1.5 with sigma of 0.02
 C32D-C33D
 2.5 with sigma of 0.02
 C33D-C34D
 2.5 with sigma of 0.02
 C34D-C32D
 2.5 with sigma of 0.02
 C41D-C43D
 1.5 with sigma of 0.02
 C41D-C42D
 1.5 with sigma of 0.02
 C41D-C44D
 1.5 with sigma of 0.02
 C44D-C42D
 2.5 with sigma of 0.02
 C42D-C43D
 2.5 with sigma of 0.02
 C43D-C44D
 2.5 with sigma of 0.02
 C44B-C42B
 2.5 with sigma of 0.02
 Cl8S-C32S
 1.75 with sigma of 0.02
 Cl8S-C31S
 2.75 with sigma of 0.02
 Cl7S-C32S
 2.75 with sigma of 0.02
 Cl7S-C31S
 1.75 with sigma of 0.02
 C39D-C45D
 1.5 with sigma of 0.02
 C47D-C48D
 2.5 with sigma of 0.02
 C48D-C46D
 2.5 with sigma of 0.02
 C46D-C47D
 2.5 with sigma of 0.02
 C45D-C48D
 1.5 with sigma of 0.02
 C45D-C47D
 1.5 with sigma of 0.02
 C45D-C46D
 1.5 with sigma of 0.02
 C38D-C46D
 2.7 with sigma of 0.02
 Cl10-C42S
 1.75 with sigma of 0.02
 Cl9S-C41S
 1.75 with sigma of 0.02
 Cl10-C41S
 2.75 with sigma of 0.02
 Cl9S-C42S
 2.75 with sigma of 0.02
 O1D-C19D = O1D-C35D
 1.38 with sigma of 0.02
 O2D-C21D
 1.38 with sigma of 0.02
 C42A-C43A
 2.5 with sigma of 0.02
 C43A-C44A
 2.5 with sigma of 0.02
 C44A-C42A
 2.5 with sigma of 0.02
 C41A-C43A
 1.5 with sigma of 0.02
 C41A-C42A
 1.5 with sigma of 0.02
 C41A-C44A
 1.5 with sigma of 0.02
 C29A-C28A
 2.5 with sigma of 0.02
 C29A-C30A
 2.5 with sigma of 0.02
 C30A-C28A
 2.5 with sigma of 0.02
 C27A-C28A
 1.5 with sigma of 0.02
 C27A-C29A
 1.5 with sigma of 0.02
 C27A-C30A
 1.5 with sigma of 0.02
 C36D-C44D
 2.6 with sigma of 0.02
 C45C-C47C
 1.5 with sigma of 0.02
 C45C-C46C
 1.5 with sigma of 0.02
 C45C-C48C
 1.5 with sigma of 0.02
 C46C-C48C
 2.5 with sigma of 0.02
 C48C-C47C
 2.5 with sigma of 0.02
 C47C-C46C
 2.5 with sigma of 0.02
 C25D-C31D
 1.5 with sigma of 0.02
 C10B-C10C
 1.45 with sigma of 0.02
 C37B-C41B
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C37B, C41B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39D, C45D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C37B \\sim C41B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C39D \\sim C45D: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Cl8S) \\sim Ueq, Uanis(C32S) \\sim Ueq, Uanis(C33S) \\sim Ueq,
Uanis(C34S) \\sim Ueq, Uanis(C35S) \\sim Ueq, Uanis(C36S) \\sim Ueq,
Uanis(C31S) \\sim Ueq, Uanis(Cl7S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl4S) \\sim Ueq, Uanis(Cl3S) \\sim Ueq, Uanis(C11S) \\sim Ueq,
Uanis(C12S) \\sim Ueq, Uanis(C13S) \\sim Ueq, Uanis(C14S) \\sim Ueq,
Uanis(C15S) \\sim Ueq, Uanis(C16S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C29B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2S) \\sim Ueq, Uanis(Cl1S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28C) \\sim Ueq, Uanis(C27C) \\sim Ueq, Uanis(C30C) \\sim Ueq,
Uanis(C29C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45C) \\sim Ueq, Uanis(C47C) \\sim Ueq, Uanis(C46C) \\sim Ueq,
Uanis(C48C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2D) \\sim Ueq, Uanis(C15D) \\sim Ueq, Uanis(C17D) \\sim Ueq, Uanis(O1D)
\\sim Ueq, Uanis(C18D) \\sim Ueq, Uanis(C19D) \\sim Ueq, Uanis(C16D) \\sim Ueq,
Uanis(C20D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21D) \\sim Ueq, Uanis(C26D) \\sim Ueq, Uanis(C25D) \\sim Ueq,
Uanis(C24D) \\sim Ueq, Uanis(C23D) \\sim Ueq, Uanis(C22D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33D) \\sim Ueq, Uanis(C31D) \\sim Ueq, Uanis(C34D) \\sim Ueq,
Uanis(C32D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27D) \\sim Ueq, Uanis(C30D) \\sim Ueq, Uanis(C28D) \\sim Ueq,
Uanis(C29D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35D) \\sim Ueq, Uanis(C40D) \\sim Ueq, Uanis(C39D) \\sim Ueq,
Uanis(C38D) \\sim Ueq, Uanis(C37D) \\sim Ueq, Uanis(C36D) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C47D) \\sim Ueq, Uanis(C46D) \\sim Ueq, Uanis(C48D) \\sim Ueq,
Uanis(C45D) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C41D) \\sim Ueq, Uanis(C44D) \\sim Ueq, Uanis(C43D) \\sim Ueq,
Uanis(C42D) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(Cl10) \\sim Ueq, Uanis(Cl9S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C56S) \\sim Ueq, Uanis(Cl13) \\sim Ueq, Uanis(C52S) \\sim Ueq,
Uanis(C51S) \\sim Ueq, Uanis(C53S) \\sim Ueq, Uanis(Cl14) \\sim Ueq,
Uanis(C54S) \\sim Ueq, Uanis(C55S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C35C) \\sim Ueq, Uanis(C40C) \\sim Ueq, Uanis(C39C) \\sim Ueq,
Uanis(C38C) \\sim Ueq, Uanis(C37C) \\sim Ueq, Uanis(C36C) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C26S) \\sim Ueq, Uanis(Cl5S) \\sim Ueq, Uanis(C21S) \\sim Ueq,
Uanis(C22S) \\sim Ueq, Uanis(C23S) \\sim Ueq, Uanis(Cl6S) \\sim Ueq,
Uanis(C25S) \\sim Ueq, Uanis(C24S) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(C27A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C30A) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C1S) = Uanis(C2S) = Uanis(C3S) = Uanis(C4S) = Uanis(C5S) = Uanis(C6S)
Uanis(Cl2S) = Uanis(Cl1S)
Uanis(C11S) = Uanis(C12S) = Uanis(C13S) = Uanis(C14S) = Uanis(C15S) =
Uanis(C16S)
Uanis(Cl3S) = Uanis(Cl4S)
Uanis(Cl6S) = Uanis(Cl5S)
Uanis(Cl12) = Uanis(Cl11)
Uanis(C62S) = Uanis(C63S) = Uanis(C64S) = Uanis(C65S) = Uanis(C66S) =
Uanis(C61S)
Uanis(C71S) = Uanis(C72S) = Uanis(C73S) = Uanis(C74S) = Uanis(C75S) =
Uanis(C76S)
Uanis(Cl16) = Uanis(Cl15)
Uanis(C51S) = Uanis(C56S) = Uanis(C55S) = Uanis(C54S) = Uanis(C53S) =
Uanis(C52S)
Uanis(Cl14) = Uanis(Cl13)
Uanis(C32S) = Uanis(C33S) = Uanis(C34S) = Uanis(C35S) = Uanis(C36S) =
Uanis(C31S)
Uanis(Cl8S) = Uanis(Cl7S)
Uanis(Cl10) = Uanis(Cl9S)
Uanis(C42S) = Uanis(C43S) = Uanis(C44S) = Uanis(C45S) = Uanis(C46S) =
Uanis(C41S)
Uanis(C22S) = Uanis(C21S) = Uanis(C26S) = Uanis(C25S) = Uanis(C24S) =
Uanis(C23S)
Uanis(C27B) = Uanis(C30B) = Uanis(C28B) = Uanis(C29B)
Uanis(C31B) = Uanis(C34B) = Uanis(C33B) = Uanis(C32B)
Uanis(C21B) = Uanis(C26B) = Uanis(C25B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C22B)
Uanis(O2B) = Uanis(O1B)
Uanis(C15B) = Uanis(C16B) = Uanis(C17B) = Uanis(C18B) = Uanis(C19B) =
Uanis(C20B)
Uanis(C35B) = Uanis(C40B) = Uanis(C39B) = Uanis(C38B) = Uanis(C37B) =
Uanis(C36B)
Uanis(C45B) = Uanis(C47B) = Uanis(C48B) = Uanis(C46B)
Uanis(C42B) = Uanis(C41B) = Uanis(C43B) = Uanis(C44B)
Uanis(C21C) = Uanis(C22C) = Uanis(C23C) = Uanis(C24C) = Uanis(C25C) =
Uanis(C26C)
Uanis(C31C) = Uanis(C33C) = Uanis(C34C) = Uanis(C32C)
Uanis(C27C) = Uanis(C28C) = Uanis(C30C) = Uanis(C29C)
Uanis(C35C) = Uanis(C36C) = Uanis(C37C) = Uanis(C38C) = Uanis(C39C) =
Uanis(C40C)
Uanis(C48C) = Uanis(C46C) = Uanis(C45C) = Uanis(C47C)
Uanis(C41C) = Uanis(C43C) = Uanis(C42C) = Uanis(C44C)
Uanis(C16C) = Uanis(C17C) = Uanis(C18C) = Uanis(C19C) = Uanis(C20C) =
Uanis(C15C)
Uanis(C45A) = Uanis(C48A) = Uanis(C47A) = Uanis(C46A)
Uanis(C41A) = Uanis(C43A) = Uanis(C42A) = Uanis(C44A)
Uanis(C35A) = Uanis(C36A) = Uanis(C37A) = Uanis(C38A) = Uanis(C39A) =
Uanis(C40A)
Uanis(C21A) = Uanis(C26A) = Uanis(C25A) = Uanis(C24A) = Uanis(C23A) =
Uanis(C22A)
Uanis(C30A) = Uanis(C27A) = Uanis(C29A) = Uanis(C28A)
Uanis(C31A) = Uanis(C32A) = Uanis(C34A) = Uanis(C33A)
Uanis(C15D) = Uanis(C16D) = Uanis(C17D) = Uanis(C18D) = Uanis(C19D) =
Uanis(C20D)
Uanis(C21D) = Uanis(C26D) = Uanis(C25D) = Uanis(C24D) = Uanis(C23D) =
Uanis(C22D)
Uanis(C33D) = Uanis(C31D) = Uanis(C34D) = Uanis(C32D)
Uanis(C27D) = Uanis(C28D) = Uanis(C29D) = Uanis(C30D)
Uanis(C47D) = Uanis(C48D) = Uanis(C45D) = Uanis(C46D)
Uanis(C43D) = Uanis(C42D) = Uanis(C41D) = Uanis(C44D)
Uanis(C35D) = Uanis(C36D) = Uanis(C37D) = Uanis(C38D) = Uanis(C39D) =
Uanis(C40D)
Uanis(N2D) = Uanis(N1D) = Uanis(N1B) = Uanis(N2B)
Uanis(O1B) = Uanis(O2B) = Uanis(O1D) = Uanis(O2D) = Uanis(O1A) = Uanis(O2A) =
Uanis(O1C) = Uanis(O2C)
5.a Aromatic/amide H refined with riding coordinates:
 C6S(H6S), C5S(H5S), C4S(H4S), C3S(H3S), C12S(H12S), C13S(H13S), C14S(H14S),
 C15S(H15S), C23S(H23S), C24S(H24S), C25S(H25S), C26S(H26S), C33S(H33S),
 C34S(H34S), C35S(H35S), C36S(H36S), C46S(H46S), C45S(H45S), C44S(H44S),
 C43S(H43S), C63S(H63S), C64S(H64S), C65S(H65S), C66S(H66S), C56S(H56S),
 C55S(H55S), C54S(H54S), C53S(H53S), C76S(H76S), C75S(H75S), C74S(H74S),
 C73S(H73S), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C3A(H3A), C3B(H3B),
 C3C(H3C), C3D(H3D), C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D), C8A(H8A), C8B(H8B),
  C8C(H8C), C8D(H8D), C9A(H9A), C9B(H9B), C9C(H9C), C9D(H9D), C11A(H11A),
 C11B(H11B), C11C(H11C), C11D(H11D), C17A(H17A), C17B(H17B), C17C(H17C),
 C17D(H17D), C20A(H20A), C20B(H20B), C20C(H20C), C20D(H20D), C22C(H22C),
 C24C(H24C), C26C(H26C), C26D(H26D), C24D(H24D), C22D(H22D), C22A(H22A),
 C22B(H22B), C24A(H24A), C24B(H24B), C26A(H26A), C26B(H26B), C36C(H36C),
 C38C(H38C), C40C(H40C), C40D(H40D), C38D(H38D), C36D(H36D), C36A(H36A),
 C36B(H36B), C38A(H38A), C38B(H38B), C40A(H40A), C40B(H40B)
5.b Fitted hexagon refined as free rotating group:
 C1S(C6S,C5S,C4S,C3S,C2S), C11S(C12S,C13S,C14S,C15S,C16S), C21S(C22S,C23S,C24S,
 C25S,C26S), C32S(C33S,C34S,C35S,C36S,C31S), C42S(C41S,C46S,C45S,C44S,C43S),
 C62S(C63S,C64S,C65S,C66S,C61S), C51S(C56S,C55S,C54S,C53S,C52S), C71S(C76S,C75S,
 C74S,C73S,C72S), C21C(C22C,C23C,C24C,C25C,C26C), C21D(C26D,C25D,C24D,C23D,
 C22D), C35C(C36C,C37C,C38C,C39C,C40C), C35D(C40D,C39D,C38D,C37D,C36D)
5.c Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C28C(H28G,H28H,H28I), C28D(H28J,
 H28K,H28L), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C29C(H29G,H29H,H29I),
 C29D(H29J,H29K,H29L), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F), C30C(H30G,
 H30H,H30I), C30D(H30J,H30K,H30L), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F),
 C32C(H32G,H32H,H32I), C32D(H32J,H32K,H32L), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C33C(H33G,H33H,H33I), C33D(H33J,H33K,H33L), C34A(H34A,H34B,H34C),
 C34B(H34D,H34E,H34F), C34C(H34G,H34H,H34I), C34D(H34J,H34K,H34L), C42A(H42A,
 H42B,H42C), C42B(H42D,H42E,H42F), C42C(H42G,H42H,H42I), C42D(H42J,H42K,H42L),
 C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C43C(H43G,H43H,H43I), C43D(H43J,
 H43K,H43L), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F), C44C(H44G,H44H,H44I),
 C44D(H44J,H44K,H44L), C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F), C46C(H46G,
 H46H,H46I), C46D(H46J,H46K,H46L), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F),
 C47C(H47G,H47H,H47I), C47D(H47J,H47K,H47L), C48A(H48A,H48B,H48C), C48B(H48D,
 H48E,H48F), C48C(H48G,H48H,H48I), C48D(H48J,H48K,H48L)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              79017
_shelx_fab_checksum              34567
_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 1.849
_oxdiff_exptl_absorpt_empirical_full_min 0.508