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_1569414
_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 H24 I6 N12 Zn3, 1.33(C16 H18 O), 2.18(C6 H12)'
_chemical_formula_sum            'C53.17 H48.75 I6.01 N12 O0.62 Zn3.01'
_chemical_formula_weight         1825.51
_chemical_name_common
'Benzyl Biaryl Alcohol-3-Methyl (absorbed in crystalline sponge)'
_chemical_name_systematic
'(2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)'
_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             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                101.5570(10)
_cell_angle_beta                 92.340(2)
_cell_angle_gamma                110.826(2)
_cell_formula_units_Z            4
_cell_length_a                   14.8189(3)
_cell_length_b                   19.1026(3)
_cell_length_c                   31.8140(4)
_cell_measurement_reflns_used    27363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2060
_cell_measurement_theta_min      2.5210
_cell_volume                     8184.8(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  (Sheldrick, 2015)'
_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 0.995
_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   -109.00 -30.00   0.50    1.11    -- -103.00 123.00  35.00  158
  2  \w   -166.00 -60.00   0.50    1.11    -- -103.00-149.00 151.00  212
  3  \w   -174.00 -77.00   0.50    1.11    -- -103.00-123.00 -45.00  194
  4  \w    -92.00 -34.00   0.50    1.11    -- -103.00 125.00-180.00  116
  5  \w   -173.00 -86.00   0.50    1.11    -- -103.00 -65.00  99.07  174
  6  \w   -173.00-111.00   0.50    1.11    -- -103.00 -15.00 -60.00  124
  7  \w    -69.00 -44.00   0.50    1.11    -- -103.00  61.00-120.00   50
  8  \w   -174.00 -91.00   0.50    1.11    -- -103.00 -47.00  21.92  166
  9  \w   -174.00 -92.00   0.50    1.11    -- -103.00 -54.00  42.96  164
 10  \w    -62.00 -30.00   0.50    1.11    -- -103.00  61.00   0.00   64
 11  \w   -103.00 -34.00   0.50    1.11    -- -103.00  77.00-180.00  138
 12  \w   -107.00 -79.00   0.50    1.11    -- -103.00 109.00  97.00   56
 13  \w    -75.00 -50.00   0.50    1.11    -- -103.00 125.00 -30.00   50
 14  \w   -173.00 -86.00   0.50    1.11    -- -103.00 -65.00  66.28  174
 15  \w    -68.00 -30.00   0.50    1.11    -- -103.00  61.00-180.00   76
 16  \w   -127.00 -31.00   0.50    1.11    -- -103.00 149.00-161.00  192
 17  \w     29.00 110.00   0.50    1.11    --  101.75-123.00 -45.00  162
 18  \w     84.00 175.00   0.50    1.11    --  101.75 123.00  35.00  182
 19  \w     35.00 129.00   0.50    1.11    --  101.75-149.00 151.00  188
 20  \w     89.00 175.00   0.50    1.11    --  101.75  30.00 150.00  172
 21  \w     29.00 108.00   0.50    1.11    --  101.75 -77.00 120.00  158
 22  \w     29.00 106.00   0.50    1.11    --  101.75 -94.00 -60.00  154
 23  \w     30.00 106.00   0.50    1.11    --  101.75 -94.00 120.00  152
 24  \w     49.00 108.00   0.50    1.11    --  101.75-109.00-115.00  118
 25  \w     81.00 108.00   0.50    1.11    --  101.75 -77.00 -60.00   54
 26  \w     31.00  69.00   0.50    1.11    --  101.75 -77.00 -60.00   76
 27  \w     92.00 117.00   0.50    1.11    --  101.75 149.00-161.00   50
 28  \w     80.00 105.00   0.50    1.11    --  101.75 -94.00 -30.00   50
 29  \w     83.00 112.00   0.50    1.11    --  101.75-125.00-150.00   58
 30  \w     32.00  72.00   0.50    1.11    --  101.75 -61.00 -60.00   80
 31  \w     30.00 103.00   0.50    1.11    --  101.75 -94.00  30.00  146
 32  \w   -118.00 -60.00   0.50    0.28    --  -46.36-149.00 151.00  116
 33  \w    -93.00 -16.00   0.50    0.28    --  -46.36 123.00  35.00  154
 34  \w   -107.00 -29.00   0.50    0.28    --  -46.36 149.00-161.00  156
 35  \w     22.00  93.00   0.50    0.28    --   46.36-123.00 -45.00  142
 36  \w     66.00 119.00   0.50    0.28    --   46.36 149.00-161.00  106
 37  \w     35.00 109.00   0.50    0.28    --   46.36-149.00 151.00  148
 38  \w    -24.00  29.00   0.50    0.28    --  -46.36  19.00 120.00  106
 39  \w    -24.00  29.00   0.50    0.28    --  -46.36  19.00-180.00  106
 40  \w    -24.00  29.00   0.50    0.28    --  -46.36  19.00 -30.00  106
 41  \w   -118.00 -24.00   0.50    0.28    --  -46.36 -77.00-180.00  188
 42  \w     24.00 119.00   0.50    0.28    --   46.36  77.00 120.00  190
 43  \w    -28.00  28.00   0.50    0.28    --   46.36 -19.00-180.00  112
;
_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      -0.0198683000
_diffrn_orient_matrix_UB_12      -0.0274700000
_diffrn_orient_matrix_UB_13      -0.0496094000
_diffrn_orient_matrix_UB_21      -0.0424503000
_diffrn_orient_matrix_UB_22      -0.0841950000
_diffrn_orient_matrix_UB_23      0.0041813000
_diffrn_orient_matrix_UB_31      -0.1017966000
_diffrn_orient_matrix_UB_32      0.0042051000
_diffrn_orient_matrix_UB_33      0.0012294000
_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_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54873
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.352
_diffrn_reflns_theta_min         2.543
_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    19.113
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.059
_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    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             3463
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         54873
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1485P)^2^+6.9635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43225
_reflns_number_total             54873
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9858\% 
around [0.89 -0.45 -0.00] (reciprocal) or [1.00 -0.02 0.02] (direct)
;
_cod_data_source_file            lt5059.cif
_cod_data_source_block           BBA-3-Methyl_CrystallineSponge
_cod_database_code               1569414
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C16 H18 O)2 (C6 H12)3'
_chemical_oxdiff_usercomment     JP-9300-67
_shelx_estimated_absorpt_t_max   0.348
_shelx_estimated_absorpt_t_min   0.108
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5013(7)
 0.4987(7)
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, All O(H) groups
3. Restrained distances
 C16A-C3A
 1.54 with sigma of 0.02
 O1B-C14B
 1.43 with sigma of 0.02
 O1A-C14A
 1.43 with sigma of 0.02
 C12B-C15B
 1.54 with sigma of 0.02
 C16B-C3B
 1.54 with sigma of 0.02
 C832-C833 = C832-C831 = C833-C834 = C834-C835 = C835-C836 = C836-C831
 1.54 with sigma of 0.02
 C822-C823 = C822-C821 = C823-C824 = C824-C819 = C819-C820 = C820-C821
 1.54 with sigma of 0.02
 C809-C810 = C809-C808 = C810-C811 = C811-C812 = C812-C807 = C807-C808
 1.54 with sigma of 0.02
 C825-C826 = C825-C830 = C826-C827 = C827-C828 = C828-C829 = C829-C830
 1.54 with sigma of 0.02
 C840-C841 = C840-C839 = C841-C842 = C842-C837 = C837-C838 = C838-C839
 1.54 with sigma of 0.02
 C816-C817 = C816-C815 = C817-C818 = C818-C813 = C813-C814 = C814-C815
 1.54 with sigma of 0.02
 C804-C805 = C804-C803 = C805-C806 = C806-C801 = C801-C802 = C802-C803
 1.54 with sigma of 0.02
 C822-C824 = C822-C820 = C823-C819 = C824-C820 = C819-C821
 2.54 with sigma of 0.04
 C832-C834 = C832-C836 = C833-C835 = C834-C836 = C835-C831
 2.54 with sigma of 0.04
 C809-C811 = C809-C807 = C810-C812 = C811-C807 = C812-C808
 2.54 with sigma of 0.04
 C825-C827 = C825-C829 = C826-C828 = C827-C829 = C828-C830
 2.54 with sigma of 0.04
 C840-C842 = C840-C838 = C841-C837 = C842-C838 = C837-C839
 2.54 with sigma of 0.04
 C816-C818 = C816-C814 = C817-C813 = C818-C814 = C813-C815
 2.54 with sigma of 0.04
 C804-C806 = C804-C802 = C805-C801 = C806-C802 = C801-C803
 2.54 with sigma of 0.04
 N312-C436 \\sim N312-C336
 with sigma of 0.02
 C435-C436 \\sim C335-C336
 with sigma of 0.02
 C832-C833 \\sim C833-C834 \\sim C834-C835 \\sim C835-C836 \\sim C836-C831
\\sim C831-C832
 with sigma of 0.02
 N312-C435 \\sim N312-C335
 with sigma of 0.04
 C334-C435 \\sim C334-C335
 with sigma of 0.02
 C334-C436 \\sim C334-C336
 with sigma of 0.04
 C822-C820 \\sim C824-C820 \\sim C823-C821 \\sim C823-C819 \\sim C819-C821
\\sim C822-C824
 with sigma of 0.04
 C832-C836 \\sim C834-C836 \\sim C833-C831 \\sim C833-C835 \\sim C835-C831
\\sim C832-C834
 with sigma of 0.04
 C822-C823 \\sim C823-C824 \\sim C824-C819 \\sim C819-C820 \\sim C820-C821
\\sim C821-C822
 with sigma of 0.02
 C809-C810 \\sim C810-C811 \\sim C811-C812 \\sim C812-C807 \\sim C807-C808
\\sim C808-C809
 with sigma of 0.02
 C809-C807 \\sim C811-C807 \\sim C810-C808 \\sim C810-C812 \\sim C812-C808
\\sim C809-C811
 with sigma of 0.04
 C825-C829 \\sim C827-C829 \\sim C826-C830 \\sim C826-C828 \\sim C828-C830
\\sim C825-C827
 with sigma of 0.04
 C825-C826 \\sim C826-C827 \\sim C827-C828 \\sim C828-C829 \\sim C829-C830
\\sim C830-C825
 with sigma of 0.02
 C840-C838 \\sim C842-C838 \\sim C841-C839 \\sim C841-C837 \\sim C837-C839
\\sim C840-C842
 with sigma of 0.04
 C840-C841 \\sim C841-C842 \\sim C842-C837 \\sim C837-C838 \\sim C838-C839
\\sim C839-C840
 with sigma of 0.02
 C816-C814 \\sim C818-C814 \\sim C817-C815 \\sim C817-C813 \\sim C813-C815
\\sim C816-C818
 with sigma of 0.04
 C816-C817 \\sim C817-C818 \\sim C818-C813 \\sim C813-C814 \\sim C814-C815
\\sim C815-C816
 with sigma of 0.02
 I309-N318 \\sim I409-N318
 with sigma of 0.04
 Zn35-N318 \\sim Zn45-N318
 with sigma of 0.02
 I309-I310 \\sim I409-I410
 with sigma of 0.04
 I309-Zn35 \\sim I409-Zn45
 with sigma of 0.02
 N319-I310 \\sim N319-I410
 with sigma of 0.04
 N318-I310 \\sim N318-I410
 with sigma of 0.04
 Zn35-N319 \\sim Zn45-N319
 with sigma of 0.02
 Zn35-I310 \\sim Zn45-I410
 with sigma of 0.02
 I309-N319 \\sim I409-N319
 with sigma of 0.04
 I303-Zn32 \\sim I503-Zn52
 with sigma of 0.02
 I409-Zn45 \\sim I609-Zn65
 with sigma of 0.02
 I504-Zn52 \\sim I304-Zn32
 with sigma of 0.02
 I410-Zn45 \\sim I610-Zn65
 with sigma of 0.02
 C804-C802 \\sim C806-C802 \\sim C805-C803 \\sim C805-C801 \\sim C801-C803
\\sim C804-C806
 with sigma of 0.04
 C804-C805 \\sim C805-C806 \\sim C806-C801 \\sim C801-C802 \\sim C802-C803
\\sim C803-C804
 with sigma of 0.02
 N317-C439 \\sim N317-C349
 with sigma of 0.04
 C345-C438 \\sim C345-C348
 with sigma of 0.04
 C438-C439 \\sim C348-C349
 with sigma of 0.02
 N317-C438 \\sim N317-C348
 with sigma of 0.02
 C345-C439 \\sim C345-C349
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C9B \\sim C13B \\sim C8B \\sim C7B \\sim C4B \\sim C12B \\sim C10B \\sim C5B
\\sim C3B \\sim C11B \\sim C15B \\sim C6B \\sim C14B \\sim C2B \\sim C16B \\sim
C1B \\sim O1B \\sim O2B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C832 \\sim C833 \\sim C834 \\sim C835 \\sim C836 \\sim C831: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C822 \\sim C823 \\sim C824 \\sim C819 \\sim C820 \\sim C821: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C825 \\sim C826 \\sim C827 \\sim C828 \\sim C829 \\sim C830: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C809 \\sim C810 \\sim C811 \\sim C812 \\sim C807 \\sim C808: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C807 \\sim C809 \\sim C810 \\sim C808 \\sim C811 \\sim C812: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C840 \\sim C841 \\sim C842 \\sim C837 \\sim C838 \\sim C839: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C816 \\sim C817 \\sim C818 \\sim C813 \\sim C814 \\sim C815: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C804 \\sim C805 \\sim C806 \\sim C801 \\sim C802 \\sim C803: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C336) = Uanis(C436)
Uanis(C335) = Uanis(C435)
Uanis(C349) = Uanis(C439)
Uanis(C348) = Uanis(C438)
5. Rigid body (RIGU) restrains
 C822, C823, C824, C819, C820, C821
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C832, C833, C834, C835, C836, C831
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C825, C826, C827, C828, C829, C830
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C809, C810, C811, C812, C807, C808
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C840, C841, C842, C837, C838, C839
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C816, C817, C818, C813, C814, C815
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C804, C805, C806, C801, C802, C803
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Zn36)+Sof(I312)+Sof(I311)]+1*[Sof(I412)+Sof(I411)+Sof(Zn46)]=1 with
 esd of 0.00001
 1*[Sof(I301)+Sof(I302)+Sof(Zn31)]+1*[Sof(Zn41)+Sof(I401)+Sof(I402)]+1*
 [Sof(I502)+Sof(I501)+Sof(Zn51)]=1 with esd of 0.00001
 Sof(I308)=Sof(Zn34)=Sof(I307)=1-FVAR(1)
 Sof(I408)=Sof(I407)=Sof(Zn44)=FVAR(1)
 Sof(Zn36)=Sof(I312)=Sof(I311)=FVAR(2)
 Sof(I412)=Sof(I411)=Sof(Zn46)=FVAR(3)
 Sof(I301)=Sof(I302)=Sof(Zn31)=FVAR(4)
 Sof(Zn41)=Sof(I401)=Sof(I402)=FVAR(5)
 Sof(I502)=Sof(I501)=Sof(Zn51)=FVAR(6)
 Fixed Sof: I304(0.74425) I303(0.74425) I309(0.63392) I306(0.38828)
 Zn32(0.74425) Zn35(0.63392) I305(0.38828) Zn33(0.38828) C7A(0.72967)
 C12A(0.72967) C11A(0.72967) H11A(0.72967) C10A(0.72967) H10A(0.72967)
 C9A(0.72967) H9A(0.72967) C8A(0.72967) C4A(0.72967) C5A(0.72967) C6A(0.72967)
 H6A(0.72967) C1A(0.72967) H1A(0.72967) C2A(0.72967) H2A(0.72967) C3A(0.72967)
 C14A(0.72967) H14F(0.72967) H14G(0.72967) C438(0.4) H438(0.4) C435(0.35)
 H435(0.35) C16A(0.72967) H16F(0.72967) H16G(0.72967) H16H(0.72967) C436(0.35)
 H436(0.35) C439(0.4) H439(0.4) O1A(0.72967) H1AA(0.72967) C15A(0.72967)
 H15D(0.72967) H15E(0.72967) H15F(0.72967) C13A(0.72967) H13D(0.72967)
 H13E(0.72967) H13F(0.72967) I310(0.63392) I505(0.26875) Zn53(0.26875)
 I506(0.26875) I405(0.34295) I406(0.34295) Zn43(0.34295) I403(0.245)
 Zn42(0.245) I404(0.245) C13B(0.59736) H13A(0.59736) H13B(0.59736)
 H13C(0.59736) C4B(0.59736) C5B(0.59736) C6B(0.59736) H6B(0.59736) C1B(0.59736)
 H1B(0.59736) C2B(0.59736) H2B(0.59736) C3B(0.59736) C7B(0.59736) C12B(0.59736)
 C11B(0.59736) H11B(0.59736) C10B(0.59736) H10B(0.59736) C9B(0.59736)
 H9B(0.59736) C8B(0.59736) C16B(0.59736) H16C(0.20132) H16D(0.20132)
 H16E(0.20132) H16A(0.29868) H16B(0.29868) C14B(0.59736) H14C(0.29868)
 H14B(0.29868) H14A(0.29868) H14E(0.20132) H14D(0.20132) C15B(0.59736)
 H15A(0.59736) H15B(0.59736) H15C(0.59736) O2B(0.29868) H2BA(0.29868)
 C822(0.28931) H82A(0.28931) H82B(0.28931) C823(0.28931) H82C(0.28931)
 H82D(0.28931) C824(0.28931) H82E(0.28931) H82F(0.28931) C819(0.28931)
 H81A(0.28931) H81B(0.28931) C820(0.28931) H82G(0.28931) H82H(0.28931)
 C821(0.28931) H82I(0.28931) H82J(0.28931) I503(0.0249) Zn52(0.0249)
 I504(0.0249) O1B(0.20132) H1BA(0.20132) C809(0.35103) H80A(0.35103)
 H80B(0.35103) C810(0.35103) H81C(0.35103) H81D(0.35103) C811(0.35103)
 H81E(0.35103) H81F(0.35103) C812(0.35103) H81G(0.35103) H81H(0.35103)
 C807(0.35103) H80C(0.35103) H80D(0.35103) C808(0.35103) H80E(0.35103)
 H80F(0.35103) C825(0.43399) H82K(0.43399) H82L(0.43399) C826(0.43399)
 H82M(0.43399) H82N(0.43399) C827(0.43399) H82O(0.43399) H82P(0.43399)
 C828(0.43399) H82Q(0.43399) H82R(0.43399) C829(0.43399) H82S(0.43399)
 H82T(0.43399) C830(0.43399) H83A(0.43399) H83B(0.43399) C840(0.2) H84A(0.2)
 H84B(0.2) C841(0.2) H84C(0.2) H84D(0.2) C842(0.2) H84E(0.2) H84F(0.2)
 C837(0.2) H83C(0.2) H83D(0.2) C838(0.2) H83E(0.2) H83F(0.2) C839(0.2)
 H83G(0.2) H83H(0.2) C816(0.32887) H81I(0.32887) H81J(0.32887) C817(0.32887)
 H81K(0.32887) H81L(0.32887) C818(0.32887) H81M(0.32887) H81N(0.32887)
 C813(0.32887) H81O(0.32887) H81P(0.32887) C814(0.32887) H81Q(0.32887)
 H81R(0.32887) C815(0.32887) H81S(0.32887) H81T(0.32887) Zn45(0.32028)
 I410(0.32028) I409(0.32028) I509(0.02802) I510(0.02802) Zn55(0.02802)
 Zn65(0.01779) I609(0.01779) I610(0.01779) C832(0.2) H83I(0.2) H83J(0.2)
 C833(0.2) H83K(0.2) H83L(0.2) C834(0.2) H83M(0.2) H83N(0.2) C835(0.2)
 H83O(0.2) H83P(0.2) C836(0.2) H83Q(0.2) H83R(0.2) C831(0.2) H83S(0.2)
 H83T(0.2) C804(0.37953) H80G(0.37953) H80H(0.37953) C805(0.37953)
 H80I(0.37953) H80J(0.37953) C806(0.37953) H80K(0.37953) H80L(0.37953)
 C801(0.37953) H80M(0.37953) H80N(0.37953) C802(0.37953) H80O(0.37953)
 H80P(0.37953) C803(0.37953) H80Q(0.37953) H80R(0.37953) C336(0.65) H336(0.65)
 C335(0.65) H335(0.65) C349(0.6) H349(0.6) C348(0.6) H348(0.6)
 Fixed Uiso: I503(0.08) Zn52(0.08) I504(0.08) I502(0.08) I501(0.08) Zn51(0.08)
 I509(0.08) I510(0.08) Zn55(0.08) Zn65(0.08) I609(0.08) I610(0.08)
7.a Secondary CH2 refined with riding coordinates:
 C14A(H14F,H14G), C16B(H16A,H16B), C14B(H14E,H14D), C822(H82A,H82B), C823(H82C,
 H82D), C824(H82E,H82F), C819(H81A,H81B), C820(H82G,H82H), C821(H82I,H82J),
 C809(H80A,H80B), C810(H81C,H81D), C811(H81E,H81F), C812(H81G,H81H), C807(H80C,
 H80D), C808(H80E,H80F), C825(H82K,H82L), C826(H82M,H82N), C827(H82O,H82P),
 C828(H82Q,H82R), C829(H82S,H82T), C830(H83A,H83B), C840(H84A,H84B), C841(H84C,
 H84D), C842(H84E,H84F), C837(H83C,H83D), C838(H83E,H83F), C839(H83G,H83H),
 C816(H81I,H81J), C817(H81K,H81L), C818(H81M,H81N), C813(H81O,H81P), C814(H81Q,
 H81R), C815(H81S,H81T), C832(H83I,H83J), C833(H83K,H83L), C834(H83M,H83N),
 C835(H83O,H83P), C836(H83Q,H83R), C831(H83S,H83T), C804(H80G,H80H), C805(H80I,
 H80J), C806(H80K,H80L), C801(H80M,H80N), C802(H80O,H80P), C803(H80Q,H80R)
7.b Aromatic/amide H refined with riding coordinates:
 C319(H319), C313(H313), C368(H368), C320(H320), C365(H365), C318(H318),
 C314(H314), C369(H369), C315(H315), C328(H328), C330(H330), C359(H359),
 C333(H333), C317(H317), C312(H312), C329(H329), C310(H310), C311(H311),
 C364(H364), C358(H358), C356(H356), C332(H332), C372(H372), C355(H355),
 C302(H302), C367(H367), C301(H301), C331(H331), C371(H371), C340(H340),
 C351(H351), C322(H322), C366(H366), C323(H323), C338(H338), C11A(H11A),
 C10A(H10A), C9A(H9A), C305(H305), C304(H304), C350(H350), C341(H341),
 C337(H337), C346(H346), C6A(H6A), C1A(H1A), C2A(H2A), C347(H347), C353(H353),
 C438(H438), C435(H435), C354(H354), C436(H436), C439(H439), C6B(H6B), C1B(H1B),
  C2B(H2B), C11B(H11B), C10B(H10B), C9B(H9B), C336(H336), C335(H335),
 C349(H349), C348(H348)
7.c Fitted hexagon refined as free rotating group:
 C7A(C12A,C11A,C10A,C9A,C8A), C4A(C5A,C6A,C1A,C2A,C3A), C4B(C5B,C6B,C1B,C2B,
 C3B), C7B(C12B,C11B,C10B,C9B,C8B)
7.d Tetrahedral OH refined with riding coordinates:
 O1A(H1AA), O2B(H2BA), O1B(H1BA)
7.e Idealised Me refined with everything fixed:
 C13B(H13A,H13B,H13C), C14B(H14C,H14B,H14A)
7.f Idealised Me refined as rotating group:
 C16A(H16F,H16G,H16H), C15A(H15D,H15E,H15F), C13A(H13D,H13E,H13F), C16B(H16C,
 H16D,H16E), C15B(H15A,H15B,H15C)
;
_shelx_res_checksum              53182
_shelx_hkl_checksum              30914
_olex2_date_sample_data_collection 2022-02-08
_olex2_date_sample_submission    2022-02-08
_olex2_submission_original_sample_id 'Benzyl Biaryl Alcohol-3-Methyl'
_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 3.435
_oxdiff_exptl_absorpt_empirical_full_min 0.452
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2