A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges
Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.; IUCrJ 10 (2023) 497–508; doi:10.1107/S2052252523005146

data_1569419
_publ_section_title
;
 A systematic study of the interplay between guest molecule structure and
 intermolecular interactions in crystalline sponges
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first              497
_journal_page_last               508
_journal_paper_doi               10.1107/S2052252523005146
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C36 H23.974 I6 N12 Zn3, 1.61(C13 H12 O)'
_chemical_formula_sum            'C56.93 H43.09 I6.02 N12 O1.61 Zn3.01'
_chemical_formula_weight         1881.30
_chemical_name_common
'Phenyl Biaryl Alcohol (absorbed in crystalline sponge)'
_chemical_name_systematic
'2'-methyl-[1,1'-biphenyl]-2-ol (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             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.4079(4)
_cell_length_b                   14.9066(2)
_cell_length_c                   31.8633(3)
_cell_measurement_reflns_used    16648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.5620
_cell_measurement_theta_min      2.8300
_cell_volume                     16341.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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   -152.00-127.00   0.50    0.80    -- -103.00  -7.00 172.00   50
  2  \w   -159.00-133.00   0.50    0.80    -- -103.00 -76.00  74.73   52
  3  \w   -168.00-142.00   0.50    0.80    -- -103.00 -80.00  68.57   52
  4  \w   -173.00 -86.00   0.50    0.80    -- -103.00 -62.00 144.55  174
  5  \w   -105.00 -80.00   0.50    0.80    -- -103.00 -76.00  74.73   50
  6  \w   -106.00 -80.00   0.50    0.80    -- -103.00 -77.00-180.00   52
  7  \w   -153.00 -86.00   0.50    0.80    -- -103.00 -61.00  91.03  134
  8  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -77.00 120.00   50
  9  \w   -109.00 -83.00   0.50    0.80    -- -103.00 -72.00  44.63   52
 10  \w   -174.00 -89.00   0.50    0.80    -- -103.00 -51.00  93.13  170
 11  \w   -170.00 -91.00   0.50    0.80    -- -103.00 -46.00   4.71  158
 12  \w   -172.00 -93.00   0.50    0.80    -- -103.00 -46.00  21.59  158
 13  \w   -109.00 -84.00   0.50    0.80    -- -103.00 -67.00 160.56   50
 14  \w   -105.00 -80.00   0.50    0.80    -- -103.00 -77.00  30.00   50
 15  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -78.00 146.96   50
 16  \w   -105.00 -80.00   0.50    0.80    -- -103.00 -77.00  90.00   50
 17  \w   -108.00 -83.00   0.50    0.80    -- -103.00 -69.00 129.19   50
 18  \w   -104.00 -79.00   0.50    0.80    -- -103.00 -80.00  43.55   50
 19  \w   -107.00 -82.00   0.50    0.80    -- -103.00 -72.00 124.05   50
 20  \w   -130.00 -86.00   0.50    0.80    -- -103.00 -62.00  54.82   88
 21  \w   -104.00 -79.00   0.50    0.80    -- -103.00 -79.00 102.93   50
 22  \w   -151.00 -86.00   0.50    0.80    -- -103.00 -61.00  47.41  130
 23  \w    -68.00 -35.00   0.50    0.80    -- -103.00  61.00  90.00   66
 24  \w   -111.00 -86.00   0.50    0.80    -- -103.00 -61.00   0.00   50
 25  \w   -113.00 -88.00   0.50    0.80    -- -103.00 -60.00  93.00   50
 26  \w   -166.00-140.00   0.50    0.80    -- -103.00 -72.00 124.05   52
 27  \w   -109.00 -84.00   0.50    0.80    -- -103.00 -67.00  95.62   50
 28  \w   -109.00 -84.00   0.50    0.80    -- -103.00 -68.00 125.33   50
 29  \w   -111.00 -86.00   0.50    0.80    -- -103.00 -61.00 150.00   50
 30  \w   -174.00 -90.00   0.50    0.80    -- -103.00 -47.00 156.62  168
 31  \w   -171.00-146.00   0.50    0.80    -- -103.00 -67.00  95.62   50
 32  \w   -103.00 -78.00   0.50    0.80    -- -103.00 -82.00 161.70   50
 33  \w   -105.00 -80.00   0.50    0.80    -- -103.00 -77.00  60.00   50
 34  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -75.00  92.11   50
 35  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -80.00  90.77   50
 36  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -74.00 178.68   50
 37  \w   -106.00 -81.00   0.50    0.80    -- -103.00 -80.00  68.57   50
 38  \w   -163.00-137.00   0.50    0.80    -- -103.00 -82.00 161.70   52
 39  \w     71.00 143.00   0.50    0.80    --  101.75   7.00 -12.00  144
 40  \w     30.00  99.00   0.50    0.80    --  101.75 -94.00 -30.00  138
 41  \w     49.00  91.00   0.50    0.80    --  101.75 -94.00   0.00   84
 42  \w     81.00 123.00   0.50    0.80    --  101.75  77.00  60.00   84
 43  \w     76.00 102.00   0.50    0.80    --  101.75 -94.00  30.00   52
 44  \w     33.00  59.00   0.50    0.80    --  101.75 -94.00  30.00   52
 45  \w     50.00 102.00   0.50    0.80    --  101.75 -94.00-180.00  104
 46  \w     33.00  75.00   0.50    0.80    --  101.75 -61.00  60.00   84
 47  \w     29.00 106.00   0.50    0.80    --  101.75 -94.00-120.00  154
 48  \w     32.00  75.00   0.50    0.80    --  101.75 -61.00 120.00   86
 49  \w     79.00 105.00   0.50    0.80    --  101.75  77.00  90.00   52
 50  \w     80.00 106.00   0.50    0.80    --  101.75  77.00 -30.00   52
 51  \w    -14.00  11.00   0.50    0.20    --  -46.74   7.00 -12.00   50
 52  \w    -73.00 -37.00   0.50    0.20    --  -46.74  -7.00 172.00   72
 53  \w     -8.00  19.00   0.50    0.20    --   46.74  -7.00 172.00   54
 54  \w     38.00  63.00   0.50    0.20    --   46.74   7.00 -12.00   50
 55  \w    -50.00 -24.00   0.50    0.20    --  -46.74 -77.00  60.00   52
 56  \w    -71.00 -41.00   0.50    0.20    --  -46.74 -19.00  90.00   60
 57  \w    -58.00 -32.00   0.50    0.20    --  -46.74 -57.00  90.00   52
 58  \w     -2.00  28.00   0.50    0.20    --  -46.74  19.00  60.00   60
 59  \w   -121.00 -96.00   0.50    0.20    --  -46.74 -19.00  90.00   50
 60  \w     35.00  79.00   0.50    0.20    --   46.74  37.00 -30.00   88
 61  \w     25.00  50.00   0.50    0.20    --   46.74  77.00  90.00   50
 62  \w     26.00  56.00   0.50    0.20    --   46.74  77.00 120.00   60
 63  \w     25.00  52.00   0.50    0.20    --   46.74  77.00 150.00   54
 64  \w     32.00 113.00   0.50    0.20    --   46.74  57.00  30.00  162
 65  \w     24.00  55.00   0.50    0.20    --   46.74  77.00-180.00   62
 66  \w     25.00  57.00   0.50    0.20    --   46.74  77.00  60.00   64
 67  \w     24.00  50.00   0.50    0.20    --   46.74  77.00  30.00   52
 68  \w     55.00 105.00   0.50    0.20    --   46.74  57.00  90.00  100
 69  \w     23.00  95.00   0.50    0.20    --   46.74-125.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
'Rigaku Oxford Difffraction, UG2 \k goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE 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      0.0199363000
_diffrn_orient_matrix_UB_12      -0.0017938000
_diffrn_orient_matrix_UB_13      0.0485119000
_diffrn_orient_matrix_UB_21      -0.0399552000
_diffrn_orient_matrix_UB_22      -0.0097850000
_diffrn_orient_matrix_UB_23      0.0108725000
_diffrn_orient_matrix_UB_31      0.0034717000
_diffrn_orient_matrix_UB_32      -0.1028560000
_diffrn_orient_matrix_UB_33      -0.0018601000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            138492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         2.854
_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    19.185
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             7126
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1256
_refine_ls_number_reflns         14934
_refine_ls_number_restraints     605
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+32.4261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13845
_reflns_number_total             14934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5059.cif
_cod_data_source_block           PBA_CrystallineSponge
_cod_database_code               1569419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C13 H12 O)2 (C6 H12)3'
_chemical_oxdiff_usercomment     'Biaryl Alcohol'
_shelx_estimated_absorpt_t_max   0.347
_shelx_estimated_absorpt_t_min   0.107
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, All O(H) groups
2. Restrained distances
 O1C-C5C
 1.38 with sigma of 0.02
 C8B-C13B
 1.54 with sigma of 0.02
 C5D-O1D
 1.38 with sigma of 0.02
 O1B-C5B
 1.38 with sigma of 0.02
 C13C-C8C
 1.54 with sigma of 0.02
 C8E-C13E
 1.54 with sigma of 0.02
 C7D-C4D
 1.54 with sigma of 0.02
 O1A-C5A
 1.38 with sigma of 0.02
 C13F-C8F
 1.54 with sigma of 0.02
 C13D-C8D
 1.54 with sigma of 0.02
 O1F-C5F
 1.38 with sigma of 0.02
 C4F-C7F
 1.54 with sigma of 0.02
 C4F-O1F
 2.4 with sigma of 0.04
 C7F-C13F
 2.5 with sigma of 0.02
 C6D-O1D
 2.4 with sigma of 0.02
 C4D-O1D
 2.4 with sigma of 0.02
 C9F-C13F
 2.5 with sigma of 0.02
 C9C-C13C
 2.5 with sigma of 0.04
 C7A-C13A
 2.5 with sigma of 0.04
 C9A-C13A
 2.5 with sigma of 0.04
 C7C-C13C
 2.5 with sigma of 0.04
 C4E-O1E
 2.4 with sigma of 0.02
 C6F-O1F
 2.4 with sigma of 0.04
 C6E-O1E
 2.4 with sigma of 0.02
 C6C-O1C
 2.4 with sigma of 0.04
 C4A-O1A
 2.4 with sigma of 0.04
 C4C-O1C
 2.4 with sigma of 0.04
 C6A-O1A
 2.4 with sigma of 0.04
 C12E-C4E \\sim C4E-C8E
 with sigma of 0.04
 C5E-C7E \\sim C7E-C3E
 with sigma of 0.04
 C12C-C4C \\sim C4C-C8C
 with sigma of 0.04
 C3C-C7C \\sim C7C-C5C
 with sigma of 0.04
 C3F-C7F \\sim C7F-C5F
 with sigma of 0.04
 C12F-C4F \\sim C4F-C8F
 with sigma of 0.04
 I404-Zn42 \\sim I304-Zn32
 with sigma of 0.02
 I302-N301 \\sim I402-N301
 with sigma of 0.04
 Zn31-N301 \\sim Zn41-N301
 with sigma of 0.02
 I301-N301 \\sim I401-N301
 with sigma of 0.04
 I302-I301 \\sim I402-I401
 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
 I404-N305 \\sim I304-N305
 with sigma of 0.04
 I403-Zn42 \\sim I303-Zn32
 with sigma of 0.02
 I403-N305 \\sim I303-N305
 with sigma of 0.04
 Zn42-N305 \\sim Zn32-N305
 with sigma of 0.02
 I404-I403 \\sim I304-I303
 with sigma of 0.04
 I305-N307 \\sim I405-N307
 with sigma of 0.04
 I306-N306 \\sim I406-N306
 with sigma of 0.04
 I306-I305 \\sim I406-I405
 with sigma of 0.04
 I306-N307 \\sim I406-N307
 with sigma of 0.04
 Zn33-N306 \\sim Zn43-N306
 with sigma of 0.02
 I305-N306 \\sim I405-N306
 with sigma of 0.04
 Zn33-N307 \\sim Zn43-N307
 with sigma of 0.02
 I306-Zn33 \\sim I406-Zn43
 with sigma of 0.02
 I305-Zn33 \\sim I405-Zn43
 with sigma of 0.02
 I401-I402 \\sim I501-I502
 with sigma of 0.02
 I604-Zn62 \\sim I404-Zn42
 with sigma of 0.02
 I403-I404 \\sim I603-I604
 with sigma of 0.02
3. Restrained planarity
 C6A, C5A, C4A, O1A
 with sigma of 0.05
 C9F, C8F, C7F, C13F
 with sigma of 0.05
 C6E, C5E, C4E, O1E
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C9A \\sim O1A \\sim C5A \\sim C4A \\sim C6A \\sim C3A \\sim C7A \\sim C1A \\sim
C2A \\sim C8A \\sim C12A \\sim C13A \\sim C11A \\sim C10A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C3B \\sim C4B \\sim C5B \\sim C7B \\sim C2B \\sim C6B \\sim O1B \\sim C8B \\sim
C12B \\sim C1B \\sim C9B \\sim C13B \\sim C11B \\sim C10B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C8D \\sim C1D \\sim C6D \\sim C2D \\sim C5D \\sim C3D \\sim C4D \\sim O1D \\sim
C7D \\sim C12D \\sim C9D \\sim C13D \\sim C11D \\sim C10D: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
O1C \\sim C5C \\sim C4C \\sim C6C \\sim C3C \\sim C7C \\sim C1C \\sim C2C \\sim
C12C \\sim C8C \\sim C11C \\sim C9C \\sim C13C \\sim C10C: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C3E \\sim C7E \\sim C12E \\sim C8E \\sim C4E \\sim C11E \\sim C9E \\sim C13E
\\sim C5E \\sim C10E \\sim C6E \\sim O1E \\sim C2E \\sim C1E: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
O1F \\sim C5F \\sim C4F \\sim C6F \\sim C3F \\sim C7F \\sim C1F \\sim C2F \\sim
C12F \\sim C8F \\sim C9F \\sim C13F \\sim C10F \\sim C11F: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
5. Others
 1*[Sof(I404)+Sof(I403)+Sof(Zn42)]+1*[Sof(I304)+Sof(Zn32)+Sof(I303)]+1*
 [Sof(I604)+Sof(I603)+Sof(Zn62)]+1*[Sof(H336)+Sof(I503)+Sof(I504)+Sof(Zn52)]=1
 with esd of 0.00001
 1*[Sof(I304)+Sof(Zn32)+Sof(I303)]+1*[Sof(I604)+Sof(I603)+Sof(Zn62)]+1*
 [Sof(I306)+Sof(I305)+Sof(Zn33)]=1 with esd of 0.00001
 1*[Sof(I302)+Sof(I301)+Sof(Zn31)]+1*[Sof(I402)+Sof(Zn41)+Sof(I401)]+1*
 [Sof(I502)+Sof(I501)+Sof(Zn51)]=1 with esd of 0.00001
 Sof(I404)=Sof(I403)=Sof(Zn42)=FVAR(1)
 Sof(I304)=Sof(Zn32)=Sof(I303)=FVAR(2)
 Sof(I604)=Sof(I603)=Sof(Zn62)=FVAR(3)
 Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(4)
 Sof(I405)=Sof(Zn43)=Sof(I406)=FVAR(5)
 Sof(I506)=Sof(I505)=Sof(Zn53)=FVAR(6)
 Sof(H336)=1-FVAR(7)
 Sof(I503)=Sof(I504)=Sof(Zn52)=FVAR(7)
 Sof(I302)=Sof(I301)=Sof(Zn31)=FVAR(8)
 Sof(I402)=Sof(Zn41)=Sof(I401)=FVAR(9)
 Sof(I502)=Sof(I501)=Sof(Zn51)=FVAR(10)
 Fixed Sof: O1B(0.31943) H1B(0.31943) C5B(0.31943) C6B(0.31943) H6B(0.31943)
 C1B(0.31943) H1BA(0.31943) C2B(0.31943) H2B(0.31943) C3B(0.31943) H3B(0.31943)
 C4B(0.31943) O1A(0.30462) H1A(0.30462) C4A(0.30462) C5A(0.30462) C6A(0.30462)
 H6A(0.30462) C1A(0.30462) H1AA(0.30462) C2A(0.30462) H2A(0.30462) C3A(0.30462)
 H3A(0.30462) C7B(0.31943) C8B(0.31943) C9B(0.31943) H9B(0.31943) C10B(0.31943)
 H10B(0.31943) C11B(0.31943) H11B(0.31943) C12B(0.31943) H12B(0.31943)
 C13B(0.31943) H13A(0.31943) H13B(0.31943) H13C(0.31943) O1C(0.22136)
 H1C(0.22136) C4C(0.22136) C3C(0.22136) H3C(0.22136) C2C(0.22136) H2C(0.22136)
 C1C(0.22136) H1CA(0.22136) C6C(0.22136) H6C(0.22136) C5C(0.22136) C7C(0.22136)
 C12C(0.22136) H12C(0.22136) C11C(0.22136) H11C(0.22136) C10C(0.22136)
 H10C(0.22136) C9C(0.22136) H9C(0.22136) C8C(0.22136) C13A(0.30462)
 H13D(0.30462) H13E(0.30462) H13F(0.30462) C1D(0.21472) H1D(0.21472)
 C6D(0.21472) H6D(0.21472) C5D(0.21472) C4D(0.21472) C3D(0.21472) H3D(0.21472)
 C2D(0.21472) H2D(0.21472) C7D(0.21472) C8D(0.21472) C9D(0.21472) H9D(0.21472)
 C10D(0.21472) H10D(0.21472) C11D(0.21472) H11D(0.21472) C12D(0.21472)
 H12D(0.21472) O1D(0.21472) H1DA(0.21472) C13D(0.21472) H13J(0.21472)
 H13K(0.21472) H13L(0.21472) C13C(0.22136) H13G(0.22136) H13H(0.22136)
 H13I(0.22136) O1F(0.19798) H1F(0.19798) C1F(0.19798) H1FA(0.19798)
 C2F(0.19798) H2F(0.19798) C3F(0.19798) H3F(0.19798) C4F(0.19798) C5F(0.19798)
 C6F(0.19798) H6F(0.19798) C7F(0.19798) C12F(0.19798) H12F(0.19798)
 C11F(0.19798) H11F(0.19798) C10F(0.19798) H10F(0.19798) C9F(0.19798)
 H9F(0.19798) C8F(0.19798) C7A(0.30462) C12A(0.30462) H12A(0.30462)
 C11A(0.30462) H11A(0.30462) C10A(0.30462) H10A(0.30462) C9A(0.30462)
 H9A(0.30462) C8A(0.30462) C13F(0.19798) H13M(0.19798) H13N(0.19798)
 H13O(0.19798) C7E(0.35163) C12E(0.35163) H12E(0.35163) C11E(0.35163)
 H11E(0.35163) C10E(0.35163) H10E(0.35163) C9E(0.35163) H9E(0.35163)
 C8E(0.35163) C4E(0.35163) C5E(0.35163) C6E(0.35163) H6E(0.35163) C1E(0.35163)
 H1E(0.35163) C2E(0.35163) H2E(0.35163) C3E(0.35163) H3E(0.35163) C13E(0.35163)
 H13P(0.35163) H13Q(0.35163) H13R(0.35163) O1E(0.35163) H1EA(0.35163)
 Fixed Uiso: I604(0.08) I603(0.08) Zn62(0.08) I503(0.08) I504(0.08) Zn52(0.08)
 I502(0.08) I501(0.08) Zn51(0.08)
6.a Aromatic/amide H refined with riding coordinates:
 C313(H313), C318(H318), C317(H317), C312(H312), C315(H315), C314(H314),
 C304(H304), C330(H330), C301(H301), C305(H305), C331(H331), C322(H322),
 C302(H302), C332(H332), C333(H333), C323(H323), C310(H310), C328(H328),
 C329(H329), C335(H335), C311(H311), C336(H336), C319(H319), C320(H320),
 C6B(H6B), C1B(H1BA), C2B(H2B), C3B(H3B), C6A(H6A), C1A(H1AA), C2A(H2A),
 C3A(H3A), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C3C(H3C), C2C(H2C),
 C1C(H1CA), C6C(H6C), C12C(H12C), C11C(H11C), C10C(H10C), C9C(H9C), C1D(H1D),
 C6D(H6D), C3D(H3D), C2D(H2D), C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D),
 C1F(H1FA), C2F(H2F), C3F(H3F), C6F(H6F), C12F(H12F), C11F(H11F), C10F(H10F),
 C9F(H9F), C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C12E(H12E), C11E(H11E),
  C10E(H10E), C9E(H9E), C6E(H6E), C1E(H1E), C2E(H2E), C3E(H3E)
6.b Fitted hexagon refined as free rotating group:
 C5B(C6B,C1B,C2B,C3B,C4B), C4A(C5A,C6A,C1A,C2A,C3A), C7B(C8B,C9B,C10B,C11B,
 C12B), C4C(C3C,C2C,C1C,C6C,C5C), C7C(C12C,C11C,C10C,C9C,C8C), C1D(C6D,C5D,C4D,
 C3D,C2D), C7D(C8D,C9D,C10D,C11D,C12D), C1F(C2F,C3F,C4F,C5F,C6F), C7F(C12F,C11F,
 C10F,C9F,C8F), C7A(C12A,C11A,C10A,C9A,C8A), C7E(C12E,C11E,C10E,C9E,C8E),
 C4E(C5E,C6E,C1E,C2E,C3E)
6.c Tetrahedral OH refined with everything fixed:
 O1B(H1B), O1A(H1A), O1C(H1C), O1D(H1DA), O1F(H1F), O1E(H1EA)
6.d Idealised Me refined with everything fixed:
 C13B(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C13D(H13J,H13K,H13L), C13C(H13G,
 H13H,H13I), C13F(H13M,H13N,H13O), C13E(H13P,H13Q,H13R)
;
_shelx_res_checksum              50091
_shelx_hkl_checksum              79918
_olex2_date_sample_data_collection 2021-11-30
_olex2_date_sample_submission    2021-11-30
_olex2_submission_original_sample_id 'Phenyl Biaryl Alcohol'
_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 2.566
_oxdiff_exptl_absorpt_empirical_full_min 0.623