Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.
Carroll, Robert C.; Coles, Simon J.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524004871

data_1571852
_publ_section_title
;
 Statistical optimization of guest uptake in crystalline sponges: grading
 structural outcomes.
;
_journal_coeditor_code           LT5068
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524004871
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety
'C108 H72 I18 N36 Zn9, 0.455(C15 H16 O3), 0.195(C6 H12)'
_chemical_formula_sum            'C116 H81.63 I18 N36 O1.37 Zn9'
_chemical_formula_weight         4874.19
_chemical_name_systematic
; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol 
(absorbed in crystalline sponge)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.445(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   77.629(3)
_cell_length_b                   15.0298(4)
_cell_length_c                   41.5537(14)
_cell_measurement_reflns_used    12005
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      61.0040
_cell_measurement_theta_min      3.4050
_cell_volume                     47679(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix Arc-100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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     90.00 142.82   0.38    2.50    --   83.36  86.00 -28.00  139
  2  \w     60.00 104.08   0.38    2.50    --   83.36 -86.00-146.00  116
  3  \w     34.00  99.36   0.38    2.50    --   83.36 -77.00 -90.00  172
  4  \w     26.00  56.02   0.38    2.50    --   83.36 -57.00 -90.00   79
  5  \w     13.00  43.02   0.38    2.50    --   83.36 -37.00   0.00   79
  6  \w     21.00  66.22   0.38    2.50    --   83.36 -57.00 -60.00  119
  7  \w     15.00  42.36   0.38    2.50    --   83.36 -37.00 -60.00   72
  8  \w     39.00  68.64   0.38    2.50    --   83.36 -77.00-120.00   78
  9  \w     13.00  39.22   0.38    2.50    --   83.36 -37.00  90.00   69
 10  \w    112.00 141.64   0.38    2.50    --   83.36   0.00 -30.00   78
 11  \w     13.00  42.64   0.38    2.50    --   83.36 -37.00 120.00   78
 12  \w     62.00 135.72   0.38    2.50    --   83.36  19.00 -30.00  194
 13  \w     24.00  90.88   0.38    2.50    --   83.36   0.00 -30.00  176
 14  \w     20.00  64.08   0.38    2.50    --   83.36 -57.00  60.00  116
 15  \w     24.00  64.66   0.38    2.50    --   83.36 -57.00-180.00  107
 16  \w     16.00  41.08   0.38    2.50    --   83.36 -37.00-150.00   66
 17  \w   -137.00-109.64   0.38    2.50    --  -79.36 -86.00-146.00   72
 18  \w    -84.00 -55.88   0.38    2.50    --  -79.36  86.00 -28.00   74
 19  \w   -148.00 -72.00   0.38    2.50    --  -79.36 -37.00 -90.00  200
 20  \w    -40.00 -14.92   0.38    2.50    --  -79.36  37.00-180.00   66
 21  \w    -76.00   5.32   0.38    1.50    --  -55.06  86.00 -28.00  214
 22  \w    -22.00   8.02   0.38    1.50    --  -55.06  19.00-150.00   79
 23  \w    -21.00   5.22   0.38    1.50    --  -55.06  19.00-180.00   69
 24  \w    -40.00  17.00   0.38    1.50    --  -55.06  37.00-120.00  150
 25  \w     41.00  71.78   0.38    1.50    --   51.56 -86.00-146.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 \k goniometer'
_diffrn_measurement_device_type
; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal 
mirrors and a UG2 goniometer and HyPix Arc-100 detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112192000
_diffrn_orient_matrix_UB_12      -0.0036253000
_diffrn_orient_matrix_UB_13      0.0269739000
_diffrn_orient_matrix_UB_21      0.0072810000
_diffrn_orient_matrix_UB_22      0.0912325000
_diffrn_orient_matrix_UB_23      0.0128178000
_diffrn_orient_matrix_UB_31      -0.0151049000
_diffrn_orient_matrix_UB_32      0.0466465000
_diffrn_orient_matrix_UB_33      -0.0229926000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -93
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            190484
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    19.570
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             18116
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2024
_refine_ls_number_reflns         43357
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.1606
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3013P)^2^+1201.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4665
_refine_ls_wR_factor_ref         0.5270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21095
_reflns_number_total             43357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5068.cif
_cod_data_source_block           25_10_24a
_cod_database_code               1571852
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)3'
_chemical_oxdiff_usercomment     9300-04
_shelx_estimated_absorpt_t_max   0.441
_shelx_estimated_absorpt_t_min   0.127
_olex2_refinement_description
;
1. 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, All O(H) groups
2. Restrained distances
 C2A-C1A = C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A
 1.39 with sigma of 0.02
 C803-C802 = C803-C804 = C802-C801 = C801-C806 = C806-C805 = C805-C804
 1.54 with sigma of 0.02
 C8A-C7A = C9A-C8A = C9A-C10A = C11A-C10A = C12A-C11A = C7A-C12A
 1.39 with sigma of 0.02
 C5A-C13A
 1.51 with sigma of 0.02
 C7A-C4A
 1.5 with sigma of 0.02
 O1A-C13A = O3A-C15A = O2A-C14A
 1.43 with sigma of 0.02
 C3A-C5A = C4A-C6A = C6A-C2A
 2.4 with sigma of 0.04
 C7A-C9A = C8A-C10A = C9A-C11A = C10A-C12A = C11A-C7A = C12A-C8A
 2.4 with sigma of 0.04
 O1A-C5A
 2.4 with sigma of 0.04
 C803-C801 = C803-C805 = C802-C806 = C801-C805 = C806-C804
 2.54 with sigma of 0.04
 O2A-C8A \\sim O3A-C12A
 with sigma of 0.02
 C803-C802 \\sim C802-C801 \\sim C801-C806 \\sim C806-C805 \\sim C805-C804
\\sim C804-C803
 with sigma of 0.02
 C803-C805 \\sim C801-C805 \\sim C802-C804 \\sim C802-C806 \\sim C806-C804
\\sim C803-C801
 with sigma of 0.04
 I405-Zn43 \\sim I305-Zn33
 with sigma of 0.02
 I406-Zn43 \\sim I306-Zn33
 with sigma of 0.02
 Zn43-N306 \\sim Zn33-N306
 with sigma of 0.02
 Zn43-N307 \\sim Zn33-N307
 with sigma of 0.02
 I405-I406 \\sim I305-I306
 with sigma of 0.04
 I405-N306 \\sim I305-N306
 with sigma of 0.04
 I405-N307 \\sim I305-N307
 with sigma of 0.04
 I406-N306 \\sim I306-N306
 with sigma of 0.04
 I406-N307 \\sim I306-N307
 with sigma of 0.04
 I318-Zn39 \\sim I418-Zn49
 with sigma of 0.02
 I317-Zn39 \\sim I417-Zn49
 with sigma of 0.02
 Zn39-N330 \\sim Zn49-N330
 with sigma of 0.02
 Zn39-N331 \\sim Zn49-N331
 with sigma of 0.02
 I318-I317 \\sim I418-I417
 with sigma of 0.04
 I318-N330 \\sim I418-N330
 with sigma of 0.04
 I318-N331 \\sim I418-N331
 with sigma of 0.04
 I317-N330 \\sim I417-N330
 with sigma of 0.04
 I317-N331 \\sim I417-N331
 with sigma of 0.04
 I414-Zn47 \\sim I314-Zn37
 with sigma of 0.02
 I413-Zn47 \\sim I313-Zn37
 with sigma of 0.02
 Zn47-N324 \\sim Zn37-N324
 with sigma of 0.02
 Zn47-N325 \\sim Zn37-N325
 with sigma of 0.02
 I414-I413 \\sim I314-I313
 with sigma of 0.04
 I414-N324 \\sim I314-N324
 with sigma of 0.04
 I414-N325 \\sim I314-N325
 with sigma of 0.04
 I413-N324 \\sim I313-N324
 with sigma of 0.04
 I413-N325 \\sim I313-N325
 with sigma of 0.04
 I307-Zn34 \\sim I407-Zn44
 with sigma of 0.02
 I308-Zn34 \\sim I408-Zn44
 with sigma of 0.02
 Zn34-N313 \\sim Zn44-N313
 with sigma of 0.02
 Zn34-N312 \\sim Zn44-N312
 with sigma of 0.02
 I307-I308 \\sim I407-I408
 with sigma of 0.04
 I307-N313 \\sim I407-N313
 with sigma of 0.04
 I307-N312 \\sim I407-N312
 with sigma of 0.04
 I308-N313 \\sim I408-N313
 with sigma of 0.04
 I308-N312 \\sim I408-N312
 with sigma of 0.04
 I410-Zn45 \\sim I310-Zn35
 with sigma of 0.02
 I409-Zn45 \\sim I309-Zn35
 with sigma of 0.02
 Zn45-N317 \\sim Zn35-N317
 with sigma of 0.02
 I410-I409 \\sim I310-I309
 with sigma of 0.04
 I410-N317 \\sim I310-N317
 with sigma of 0.04
 I409-N317 \\sim I309-N317
 with sigma of 0.04
 I302-Zn31 \\sim I402-Zn41
 with sigma of 0.02
 I301-Zn31 \\sim I401-Zn41
 with sigma of 0.02
 Zn31-N301 \\sim Zn41-N301
 with sigma of 0.02
 I302-I301 \\sim I402-I401
 with sigma of 0.04
 I302-N301 \\sim I402-N301
 with sigma of 0.04
 I301-N301 \\sim I401-N301
 with sigma of 0.04
 I404-Zn42 \\sim I304-Zn32
 with sigma of 0.02
 I403-Zn42 \\sim I303-Zn32
 with sigma of 0.02
 Zn42-N305 \\sim Zn32-N305
 with sigma of 0.02
 I404-I403 \\sim I304-I303
 with sigma of 0.04
 I404-N305 \\sim I304-N305
 with sigma of 0.04
 I403-N305 \\sim I303-N305
 with sigma of 0.04
 I506-Zn53 \\sim I306-Zn33
 with sigma of 0.02
 I305-Zn33 \\sim I505-Zn53
 with sigma of 0.02
 I518-Zn59 \\sim I418-Zn49
 with sigma of 0.02
 I517-Zn59 \\sim I417-Zn49
 with sigma of 0.02
 Zn51-N301 \\sim Zn41-N301
 with sigma of 0.02
 I502-Zn51 \\sim I402-Zn41
 with sigma of 0.02
 I401-Zn41 \\sim I501-Zn51
 with sigma of 0.02
 I316-Zn38 \\sim I416-Zn48
 with sigma of 0.02
 I315-Zn38 \\sim I415-Zn48
 with sigma of 0.02
 Zn38-N329 \\sim Zn48-N329
 with sigma of 0.02
 I316-I315 \\sim I416-I415
 with sigma of 0.04
 I316-N329 \\sim I416-N329
 with sigma of 0.04
 I315-N329 \\sim I415-N329
 with sigma of 0.04
 I516-Zn58 \\sim I316-Zn38
 with sigma of 0.02
 I515-Zn58 \\sim I315-Zn38
 with sigma of 0.02
 I311-Zn36 \\sim I411-Zn46
 with sigma of 0.02
 I312-Zn36 \\sim I412-Zn46
 with sigma of 0.02
 Zn36-N319 \\sim Zn46-N319
 with sigma of 0.02
 Zn36-N318 \\sim Zn46-N318
 with sigma of 0.02
 I311-I312 \\sim I411-I412
 with sigma of 0.04
 I311-N319 \\sim I411-N319
 with sigma of 0.04
 I311-N318 \\sim I411-N318
 with sigma of 0.04
 I312-N319 \\sim I412-N319
 with sigma of 0.04
 I312-N318 \\sim I412-N318
 with sigma of 0.04
 N312-C332 \\sim N312-C432
 with sigma of 0.02
 C334-C333 \\sim C334-C433
 with sigma of 0.02
 C333-C332 \\sim C433-C432
 with sigma of 0.02
 N312-C333 \\sim N312-C433
 with sigma of 0.04
 C334-C332 \\sim C334-C432
 with sigma of 0.04
 N335-C500 \\sim N335-C400
 with sigma of 0.02
 C398-C499 \\sim C398-C399
 with sigma of 0.02
 C499-C500 \\sim C399-C400
 with sigma of 0.02
 N335-C499 \\sim N335-C399
 with sigma of 0.04
 C398-C500 \\sim C398-C400
 with sigma of 0.04
3. Restrained planarity
 C12A, C8A, C9A, C11A, C7A, C10A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8A \\sim O3A \\sim C12A \\sim C15A \\sim C7A \\sim C11A \\sim C4A \\sim C10A
\\sim C5A \\sim C3A \\sim C9A \\sim O2A \\sim C13A \\sim C6A \\sim C2A \\sim
C14A \\sim O1A \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C803 \\sim C802 \\sim C801 \\sim C806 \\sim C805 \\sim C804: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C499 \\sim C500 \\sim C399 \\sim C400: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C333 \\sim C332 \\sim C433 \\sim C432: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C14A, O3A, C12A, C15A, C7A, C11A, C4A, C8A, C10A, C5A, C3A, C9A, O2A, C13A,
 C6A, C2A, O1A, C1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C803, C802, C801, C806, C805, C804
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(I318)+Sof(I317)+Sof(Zn39)]+1*[Sof(I418)+Sof(Zn49)+Sof(I417)]+1*
 [Sof(I518)+Sof(I517)+Sof(Zn59)]=1 with esd of 0.00001
 Sof(I303)=Sof(Zn32)=Sof(I304)=1-FVAR(1)
 Sof(I404)=Sof(I403)=Sof(Zn42)=FVAR(1)
 Sof(I318)=Sof(I317)=Sof(Zn39)=FVAR(2)
 Sof(I418)=Sof(Zn49)=Sof(I417)=FVAR(3)
 Sof(I518)=Sof(I517)=Sof(Zn59)=FVAR(4)
 Sof(I412)=Sof(Zn46)=Sof(I411)=1-FVAR(5)
 Sof(I311)=Sof(I312)=Sof(Zn36)=FVAR(5)
 Sof(C433)=Sof(H433)=Sof(C432)=Sof(H432)=1-FVAR(6)
 Sof(C333)=Sof(H333)=Sof(C332)=Sof(H332)=FVAR(6)
 Sof(C399)=Sof(H399)=Sof(C400)=Sof(H400)=1-FVAR(7)
 Sof(C499)=Sof(H499)=Sof(C500)=Sof(H500)=FVAR(7)
 Fixed Sof: I410(0.4598) I414(0.47412) I307(0.55) I409(0.4598) I316(0.62)
 I308(0.55) I315(0.62) I413(0.47412) I302(0.6636) I301(0.6636) Zn45(0.4598)
 Zn34(0.55) Zn38(0.62) Zn47(0.47412) I405(0.28549) I406(0.28549) Zn31(0.6636)
 Zn43(0.28549) O3A(0.45521) O2A(0.45521) O1A(0.45521) H1A(0.45521) C1A(0.45521)
 H1AA(0.45521) C2A(0.45521) H2A(0.45521) C6A(0.45521) H6A(0.45521) C5A(0.45521)
 C3A(0.45521) H3A(0.45521) C9A(0.45521) H9A(0.45521) C4A(0.45521) C7A(0.45521)
 C8A(0.45521) C11A(0.45521) H11A(0.45521) C10A(0.45521) H10A(0.45521)
 C12A(0.45521) C13A(0.45521) H13A(0.45521) H13B(0.45521) C14A(0.45521)
 H14A(0.45521) H14B(0.45521) H14C(0.45521) I305(0.63957) Zn33(0.63957)
 I306(0.63957) I314(0.52588) Zn37(0.52588) I313(0.52588) Zn44(0.45) I407(0.45)
 I408(0.45) I309(0.5402) Zn35(0.5402) I310(0.5402) I401(0.30449) Zn41(0.30449)
 I402(0.30449) I505(0.07493) I506(0.07493) Zn53(0.07493) I501(0.03191)
 I502(0.03191) Zn51(0.03191) C15A(0.45521) H15A(0.45521) H15B(0.45521)
 H15C(0.45521) I415(0.33) Zn48(0.33) I416(0.33) I516(0.05) I515(0.05)
 Zn58(0.05) C803(0.19534) H80A(0.19534) H80B(0.19534) C802(0.19534)
 H80C(0.19534) H80D(0.19534) C801(0.19534) H80E(0.19534) H80F(0.19534)
 C806(0.19534) H80G(0.19534) H80H(0.19534) C805(0.19534) H80I(0.19534)
 H80J(0.19534) C804(0.19534) H80K(0.19534) H80L(0.19534)
 Fixed Uiso: I505(0.08) I506(0.08) Zn53(0.08) I518(0.08) I517(0.08) Zn59(0.08)
 I501(0.08) I502(0.08) Zn51(0.08) I516(0.08) I515(0.08) Zn58(0.08) I412(0.08)
 Zn46(0.08) I411(0.08) C803(0.08) C802(0.08) C801(0.08) C806(0.08) C805(0.08)
 C804(0.08)
7.a Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C803(H80A,H80B), C802(H80C,H80D), C801(H80E,H80F), C806(H80G,
 H80H), C805(H80I,H80J), C804(H80K,H80L)
7.b Aromatic/amide H refined with riding coordinates:
 C350(H350), C337(H337), C365(H365), C367(H367), C366(H366), C338(H338),
 C349(H349), C354(H354), C346(H346), C331(H331), C371(H371), C351(H351),
 C373(H373), C372(H372), C347(H347), C368(H368), C348(H348), C356(H356),
 C381(H381), C376(H376), C370(H370), C310(H310), C384(H384), C1A(H1AA),
 C329(H329), C394(H394), C336(H336), C330(H330), C341(H341), C2A(H2A),
 C389(H389), C402(H402), C6A(H6A), C335(H335), C353(H353), C358(H358),
 C407(H407), C311(H311), C340(H340), C302(H302), C355(H355), C386(H386),
 C364(H364), C385(H385), C375(H375), C382(H382), C318(H318), C388(H388),
 C328(H328), C3A(H3A), C9A(H9A), C313(H313), C312(H312), C401(H401), C1(H1),
 C406(H406), C317(H317), C319(H319), C383(H383), C315(H315), C403(H403),
 C359(H359), C314(H314), C11A(H11A), C390(H390), C304(H304), C391(H391),
 C301(H301), C393(H393), C10A(H10A), C404(H404), C323(H323), C305(H305),
 C322(H322), C320(H320), C499(H499), C333(H333), C332(H332), C500(H500),
 C433(H433), C432(H432), C399(H399), C400(H400)
7.c Tetrahedral OH refined with riding coordinates:
 O1A(H1A)
7.d Idealised Me refined with everything fixed:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C)
;
_shelx_res_checksum              47350
_shelx_hkl_checksum              88567
_olex2_date_sample_data_collection 2023-09-26
_olex2_date_sample_submission    2023-09-26
_olex2_submission_original_sample_id 25_10_24b
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.496
_oxdiff_exptl_absorpt_empirical_full_min 0.386