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_1569417
_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, 0.475(C15 H16 O3), 1.258(C6 H12)'
_chemical_formula_sum            'C50.67 H46.7 I6 N12 O1.42 Zn3'
_chemical_formula_weight         1804.11
_chemical_name_common
'Benzyl Biaryl Alcohol-8,12-Methoxy (absorbed in crystalline sponge)'
_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           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.5077(5)
_cell_length_b                   14.99910(10)
_cell_length_c                   34.4289(6)
_cell_measurement_reflns_used    21257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3540
_cell_measurement_theta_min      2.6220
_cell_volume                     15910.0(4)
_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 2018/2 (Sheldrick, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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   -173.00 -86.00   0.50    2.40    -- -103.00 -10.00  46.00  174
  2  \w    -66.00 -31.00   0.50    2.40    -- -103.00  61.00 -60.00   70
  3  \w   -171.00 -91.00   0.50    2.40    -- -103.00 -45.00 150.00  160
  4  \w   -109.00 -81.00   0.50    2.40    -- -103.00 125.00  60.00   56
  5  \w   -171.00 -95.00   0.50    2.40    -- -103.00 -30.00   0.00  152
  6  \w    -66.00 -39.00   0.50    2.40    -- -103.00  61.00  90.00   54
  7  \w    -56.00 -31.00   0.50    2.40    -- -103.00 125.00  60.00   50
  8  \w    109.00 149.00   0.50    2.40    --  101.75  10.00-140.00   80
  9  \w     37.00  62.00   0.50    2.40    --  101.75 -61.00  60.00   50
 10  \w     35.00  72.00   0.50    2.40    --  101.75 -61.00 -30.00   74
 11  \w     60.00 108.00   0.50    2.40    --  101.75 -77.00-150.00   96
 12  \w     35.00  73.00   0.50    2.40    --  101.75 -61.00 -90.00   76
 13  \w     34.00  62.00   0.50    2.40    --  101.75 -61.00-150.00   56
 14  \w     56.00 105.00   0.50    2.40    --  101.75 -94.00 -30.00   98
 15  \w     29.00  90.00   0.50    2.40    --  101.75 -94.00-120.00  122
 16  \w     31.00 105.00   0.50    2.40    --  101.75 -94.00 150.00  148
 17  \w   -119.00 -44.00   0.50    0.30    --  -46.36 -10.00  46.00  150
 18  \w    -14.00  20.00   0.50    0.30    --  -46.36  10.00-140.00   68
 19  \w     40.00 119.00   0.50    0.30    --   46.36  10.00-140.00  158
 20  \w    -25.00   0.00   0.50    0.30    --   46.36 -10.00  46.00   50
 21  \w    -18.00  29.00   0.50    0.30    --  -46.36  19.00   0.00   94
 22  \w     39.00  94.00   0.50    0.30    --   46.36-125.00-120.00  110
;
_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      0.0497587000
_diffrn_orient_matrix_UB_12      -0.0093679000
_diffrn_orient_matrix_UB_13      0.0113803000
_diffrn_orient_matrix_UB_21      -0.0016605000
_diffrn_orient_matrix_UB_22      0.0099043000
_diffrn_orient_matrix_UB_23      0.0442172000
_diffrn_orient_matrix_UB_31      -0.0047604000
_diffrn_orient_matrix_UB_32      -0.1017250000
_diffrn_orient_matrix_UB_33      0.0032803000
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            105990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         2.137
_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    19.619
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.076
_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    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             6833
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         29012
_refine_ls_number_restraints     1018
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+57.7252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22571
_reflns_number_total             29012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5059.cif
_cod_data_source_block           BBA-8_12-Methoxy_CrystallineSponge
_cod_original_formula_sum        'C50.67 H46.70 I6 N12 O1.42 Zn3'
_cod_database_code               1569417
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2'
_chemical_oxdiff_usercomment     'JP-9300-04 '
_shelx_estimated_absorpt_t_max   0.340
_shelx_estimated_absorpt_t_min   0.073
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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
 C5B-C13B
 1.54 with sigma of 0.02
 O1B-C13B
 1.43 with sigma of 0.02
 O2B-C8B = O2B-C14B = O3B-C15B = O3B-C12B
 1.43 with sigma of 0.02
 C850-C851 = C850-C849 = C851-C852 = C852-C853 = C853-C854 = C854-C849
 1.54 with sigma of 0.02
 C841-C842 = C841-C840 = C842-C837 = C837-C838 = C838-C839 = C839-C840
 1.54 with sigma of 0.02
 C819-C820 = C819-C824 = C820-C821 = C821-C822 = C822-C823 = C823-C824
 1.54 with sigma of 0.02
 C1F-C1G = C1F-C1K = C1G-C1H = C1H-C1I = C1I-C1J = C1J-C1K
 1.54 with sigma of 0.02
 C834-C835 = C834-C833 = C835-C836 = C836-C831 = C831-C832 = C832-C833
 1.54 with sigma of 0.02
 C818-C817 = C818-C813 = C817-C816 = C816-C815 = C815-C814 = C814-C813
 1.54 with sigma of 0.02
 C857-C856 = C857-C858 = C856-C855 = C855-C860 = C860-C859 = C859-C858
 1.54 with sigma of 0.02
 C808-C809 = C808-C807 = C809-C810 = C810-C811 = C811-C812 = C812-C807
 1.54 with sigma of 0.02
 C828-C827 = C828-C829 = C827-C826 = C826-C825 = C825-C830 = C830-C829
 1.54 with sigma of 0.02
 C5B-O1B
 2.4 with sigma of 0.04
 C4B-C13B
 2.5 with sigma of 0.04
 C6B-C13B
 2.5 with sigma of 0.04
 C850-C852 = C850-C854 = C851-C853 = C852-C854 = C853-C849
 2.54 with sigma of 0.04
 C841-C837 = C841-C839 = C842-C838 = C837-C839 = C838-C840
 2.54 with sigma of 0.04
 C819-C821 = C819-C823 = C820-C822 = C821-C823 = C822-C824
 2.54 with sigma of 0.04
 C1F-C1H = C1F-C1J = C1G-C1I = C1H-C1J = C1I-C1K
 2.54 with sigma of 0.04
 C834-C836 = C834-C832 = C835-C831 = C836-C832 = C831-C833
 2.54 with sigma of 0.04
 C818-C816 = C818-C814 = C817-C815 = C816-C814 = C815-C813
 2.54 with sigma of 0.04
 C808-C810 = C808-C812 = C809-C811 = C810-C812 = C811-C807
 2.54 with sigma of 0.04
 C857-C855 = C857-C859 = C856-C860 = C855-C859 = C860-C858
 2.54 with sigma of 0.04
 C828-C826 = C828-C830 = C827-C825 = C826-C830 = C825-C829
 2.54 with sigma of 0.04
 C846-C847 \\sim C846-C845 \\sim C845-C844 \\sim C843-C844 \\sim C848-C843
\\sim C848-C847
 with sigma of 0.02
 C841-C839 \\sim C837-C839 \\sim C842-C840 \\sim C842-C838 \\sim C838-C840
\\sim C841-C837
 with sigma of 0.04
 C12B-C4B \\sim C4B-C8B
 with sigma of 0.04
 C850-C851 \\sim C851-C852 \\sim C852-C853 \\sim C853-C854 \\sim C854-C849
\\sim C849-C850
 with sigma of 0.02
 C3B-C7B \\sim C7B-C5B
 with sigma of 0.04
 C850-C854 \\sim C852-C854 \\sim C851-C849 \\sim C851-C853 \\sim C853-C849
\\sim C850-C852
 with sigma of 0.04
 C841-C842 \\sim C842-C837 \\sim C837-C838 \\sim C838-C839 \\sim C839-C840
\\sim C840-C841
 with sigma of 0.02
 C805-C804 \\sim C803-C804 \\sim C803-C802 \\sim C802-C801 \\sim C801-C806
\\sim C805-C806
 with sigma of 0.02
 C819-C820 \\sim C820-C821 \\sim C821-C822 \\sim C822-C823 \\sim C823-C824
\\sim C824-C819
 with sigma of 0.02
 C819-C823 \\sim C821-C823 \\sim C820-C824 \\sim C820-C822 \\sim C822-C824
\\sim C819-C821
 with sigma of 0.04
 C1F-C1J \\sim C1H-C1J \\sim C1G-C1K \\sim C1G-C1I \\sim C1I-C1K \\sim C1F-C1H
 with sigma of 0.04
 C1F-C1G \\sim C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1F
 with sigma of 0.02
 C834-C835 \\sim C835-C836 \\sim C836-C831 \\sim C831-C832 \\sim C832-C833
\\sim C833-C834
 with sigma of 0.02
 C834-C832 \\sim C836-C832 \\sim C835-C833 \\sim C835-C831 \\sim C831-C833
\\sim C834-C836
 with sigma of 0.04
 C808-C809 \\sim C809-C810 \\sim C810-C811 \\sim C811-C812 \\sim C812-C807
\\sim C807-C808
 with sigma of 0.02
 C808-C812 \\sim C810-C812 \\sim C809-C807 \\sim C809-C811 \\sim C811-C807
\\sim C808-C810
 with sigma of 0.04
 C818-C817 \\sim C817-C816 \\sim C816-C815 \\sim C815-C814 \\sim C814-C813
\\sim C813-C818
 with sigma of 0.02
 C818-C814 \\sim C816-C814 \\sim C817-C813 \\sim C817-C815 \\sim C815-C813
\\sim C818-C816
 with sigma of 0.04
 C857-C856 \\sim C856-C855 \\sim C855-C860 \\sim C860-C859 \\sim C859-C858
\\sim C858-C857
 with sigma of 0.02
 C857-C859 \\sim C855-C859 \\sim C856-C858 \\sim C856-C860 \\sim C860-C858
\\sim C857-C855
 with sigma of 0.04
 C828-C827 \\sim C827-C826 \\sim C826-C825 \\sim C825-C830 \\sim C830-C829
\\sim C829-C828
 with sigma of 0.02
 C828-C830 \\sim C826-C830 \\sim C827-C829 \\sim C827-C825 \\sim C825-C829
\\sim C828-C826
 with sigma of 0.04
3. Restrained planarity
 C4B, C5B, C6B, C13B
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C850 \\sim C851 \\sim C852 \\sim C853 \\sim C854 \\sim C849: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7B \\sim C4B \\sim C5B \\sim C3B \\sim C6B \\sim C13B \\sim C2B \\sim C12B
\\sim C8B \\sim C1B \\sim O1B \\sim C11B \\sim O3B \\sim C9B \\sim O2B \\sim
C10B \\sim C15B \\sim C14B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C841 \\sim C842 \\sim C837 \\sim C838 \\sim C839 \\sim C840: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C845 \\sim C846 \\sim C844 \\sim C847 \\sim C843 \\sim C848: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C819 \\sim C820 \\sim C821 \\sim C822 \\sim C823 \\sim C824: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C834 \\sim C835 \\sim C836 \\sim C831 \\sim C832 \\sim C833: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C818 \\sim C817 \\sim C816 \\sim C815 \\sim C814 \\sim C813: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C808 \\sim C809 \\sim C810 \\sim C811 \\sim C812 \\sim C807: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C857 \\sim C856 \\sim C855 \\sim C860 \\sim C859 \\sim C858: 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 C804 \\sim C805: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C828 \\sim C827 \\sim C826 \\sim C825 \\sim C830 \\sim C829: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C850, C851, C852, C853, C854, C849
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C841, C842, C837, C838, C839, C840
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C819, C820, C821, C822, C823, C824
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1F, C1G, C1H, C1I, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C834, C835, C836, C831, C832, C833
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C857, C856, C855, C860, C859, C858
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C818, C817, C816, C815, C814, C813
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C808, C809, C810, C811, C812, C807
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C828, C827, C826, C825, C830, C829
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(I304)+Sof(I303)+Sof(Zn32)]+1*[Sof(I404)+Sof(Zn42)+Sof(I403)]+1*
 [Sof(I504)+Sof(I503)+Sof(Zn52)]=1 with esd of 0.00001
 Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(1)
 Sof(I305)=Sof(I306)=Sof(Zn33)=FVAR(1)
 Sof(I409)=Sof(Zn45)=Sof(I410)=1-FVAR(2)
 Sof(I310)=Sof(I309)=Sof(Zn35)=FVAR(2)
 Sof(I301)=Sof(I302)=1-FVAR(3)
 Sof(I401)=Sof(I402)=FVAR(3)
 Sof(I307)=Sof(I408)=1-FVAR(4)
 Sof(I308)=Sof(I407)=FVAR(4)
 Sof(I411)=1-FVAR(5)
 Sof(I311)=FVAR(5)
 Sof(I412)=1-FVAR(6)
 Sof(I312)=FVAR(6)
 Sof(I304)=Sof(I303)=Sof(Zn32)=FVAR(7)
 Sof(I404)=Sof(Zn42)=Sof(I403)=FVAR(8)
 Sof(I504)=Sof(I503)=Sof(Zn52)=FVAR(9)
 Fixed Sof: O2A(0.74074) O3A(0.74074) O1A(0.74074) H1A(0.74074) C4A(0.74074)
 C5A(0.74074) C6A(0.74074) H6A(0.74074) C1A(0.74074) H1AA(0.74074) C2A(0.74074)
 H2A(0.74074) C3A(0.74074) H3A(0.74074) C7A(0.74074) C12A(0.74074)
 C11A(0.74074) H11A(0.74074) C10A(0.74074) H10A(0.74074) C9A(0.74074)
 H9A(0.74074) C8A(0.74074) C14A(0.74074) H14A(0.74074) H14B(0.74074)
 H14C(0.74074) C13A(0.74074) H13A(0.74074) H13B(0.74074) C15A(0.74074)
 H15A(0.74074) H15B(0.74074) H15C(0.74074) C4B(0.20932) C5B(0.20932)
 C6B(0.20932) H6B(0.20932) C1B(0.20932) H1B(0.20932) C2B(0.20932) H2B(0.20932)
 C3B(0.20932) H3B(0.20932) C7B(0.20932) C12B(0.20932) C11B(0.20932)
 H11B(0.20932) C10B(0.20932) H10B(0.20932) C9B(0.20932) H9B(0.20932)
 C8B(0.20932) O2B(0.20932) O3B(0.20932) C802(0.31325) H80A(0.31325)
 H80B(0.31325) C806(0.31325) H80C(0.31325) H80D(0.31325) C804(0.31325)
 H80E(0.31325) H80F(0.31325) C801(0.31325) H80G(0.31325) H80H(0.31325)
 C845(0.28233) H84A(0.28233) H84B(0.28233) C846(0.28233) H84C(0.28233)
 H84D(0.28233) C847(0.28233) H84E(0.28233) H84F(0.28233) C843(0.28233)
 H84G(0.28233) H84H(0.28233) C848(0.28233) H84I(0.28233) H84J(0.28233)
 C844(0.28233) H84K(0.28233) H84L(0.28233) C803(0.31325) H80I(0.31325)
 H80J(0.31325) C805(0.31325) H80K(0.31325) H80L(0.31325) C15B(0.20932)
 H15D(0.20932) H15E(0.20932) H15F(0.20932) C14B(0.20932) H14D(0.20932)
 H14E(0.20932) H14F(0.20932) O1B(0.20932) H1BA(0.20932) C13B(0.20932)
 H13C(0.20932) H13D(0.20932) C834(0.17616) H83A(0.17616) H83B(0.17616)
 C835(0.17616) H83C(0.17616) H83D(0.17616) C836(0.17616) H83E(0.17616)
 H83F(0.17616) C831(0.17616) H83G(0.17616) H83H(0.17616) C832(0.17616)
 H83I(0.17616) H83J(0.17616) C833(0.17616) H83K(0.17616) H83L(0.17616)
 C1F(0.18714) H1FA(0.18714) H1FB(0.18714) C1G(0.18714) H1GA(0.18714)
 H1GB(0.18714) C1H(0.18714) H1HA(0.18714) H1HB(0.18714) C1I(0.18714)
 H1IA(0.18714) H1IB(0.18714) C1J(0.18714) H1JA(0.18714) H1JB(0.18714)
 C1K(0.18714) H1KA(0.18714) H1KB(0.18714) C818(0.20221) H81A(0.20221)
 H81B(0.20221) C817(0.20221) H81C(0.20221) H81D(0.20221) C816(0.20221)
 H81E(0.20221) H81F(0.20221) C815(0.20221) H81G(0.20221) H81H(0.20221)
 C814(0.20221) H81I(0.20221) H81J(0.20221) C813(0.20221) H81K(0.20221)
 H81L(0.20221) C808(0.23754) H80M(0.23754) H80N(0.23754) C809(0.23754)
 H80O(0.23754) H80P(0.23754) C810(0.23754) H81M(0.23754) H81N(0.23754)
 C811(0.23754) H81O(0.23754) H81P(0.23754) C812(0.23754) H81Q(0.23754)
 H81R(0.23754) C807(0.23754) H80Q(0.23754) H80R(0.23754) C857(0.1672)
 H85A(0.1672) H85B(0.1672) C856(0.1672) H85C(0.1672) H85D(0.1672) C855(0.1672)
 H85E(0.1672) H85F(0.1672) C860(0.1672) H86A(0.1672) H86B(0.1672) C859(0.1672)
 H85G(0.1672) H85H(0.1672) C858(0.1672) H85I(0.1672) H85J(0.1672) C841(0.33219)
 H84M(0.33219) H84N(0.33219) C842(0.33219) H84O(0.33219) H84P(0.33219)
 C837(0.33219) H83M(0.33219) H83N(0.33219) C838(0.33219) H83O(0.33219)
 H83P(0.33219) C839(0.33219) H83Q(0.33219) H83R(0.33219) C840(0.33219)
 H84Q(0.33219) H84R(0.33219) C850(0.13065) H85K(0.13065) H85L(0.13065)
 C851(0.13065) H85M(0.13065) H85N(0.13065) C852(0.13065) H85O(0.13065)
 H85P(0.13065) C853(0.13065) H85Q(0.13065) H85R(0.13065) C854(0.13065)
 H85S(0.13065) H85T(0.13065) C849(0.13065) H84S(0.13065) H84T(0.13065)
 C819(0.31531) H81S(0.31531) H81T(0.31531) C820(0.31531) H82A(0.31531)
 H82B(0.31531) C821(0.31531) H82C(0.31531) H82D(0.31531) C822(0.31531)
 H82E(0.31531) H82F(0.31531) C823(0.31531) H82G(0.31531) H82H(0.31531)
 C824(0.31531) H82I(0.31531) H82J(0.31531) C828(0.17269) H82K(0.17269)
 H82L(0.17269) C827(0.17269) H82M(0.17269) H82N(0.17269) C826(0.17269)
 H82O(0.17269) H82P(0.17269) C825(0.17269) H82Q(0.17269) H82R(0.17269)
 C830(0.17269) H83S(0.17269) H83T(0.17269) C829(0.17269) H82S(0.17269)
 H82T(0.17269)
 Fixed Uiso: C845(0.08) C846(0.08) C847(0.08) C843(0.08) C848(0.08) C844(0.08)
 C857(0.08) C856(0.08) C855(0.08) C860(0.08) C859(0.08) C858(0.08) C841(0.08)
 C842(0.08) C837(0.08) C838(0.08) C839(0.08) C840(0.08) C850(0.08) C851(0.08)
 C852(0.08) C853(0.08) C854(0.08) C849(0.08) I504(0.08) I503(0.08) Zn52(0.08)
7.a Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C802(H80A,H80B), C806(H80C,H80D), C804(H80E,H80F), C801(H80G,
 H80H), C845(H84A,H84B), C846(H84C,H84D), C847(H84E,H84F), C843(H84G,H84H),
 C848(H84I,H84J), C844(H84K,H84L), C803(H80I,H80J), C805(H80K,H80L), C13B(H13C,
 H13D), C834(H83A,H83B), C835(H83C,H83D), C836(H83E,H83F), C831(H83G,H83H),
 C832(H83I,H83J), C833(H83K,H83L), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,
 H1HB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB), C818(H81A,H81B),
 C817(H81C,H81D), C816(H81E,H81F), C815(H81G,H81H), C814(H81I,H81J), C813(H81K,
 H81L), C808(H80M,H80N), C809(H80O,H80P), C810(H81M,H81N), C811(H81O,H81P),
 C812(H81Q,H81R), C807(H80Q,H80R), C857(H85A,H85B), C856(H85C,H85D), C855(H85E,
 H85F), C860(H86A,H86B), C859(H85G,H85H), C858(H85I,H85J), C841(H84M,H84N),
 C842(H84O,H84P), C837(H83M,H83N), C838(H83O,H83P), C839(H83Q,H83R), C840(H84Q,
 H84R), C850(H85K,H85L), C851(H85M,H85N), C852(H85O,H85P), C853(H85Q,H85R),
 C854(H85S,H85T), C849(H84S,H84T), C819(H81S,H81T), C820(H82A,H82B), C821(H82C,
 H82D), C822(H82E,H82F), C823(H82G,H82H), C824(H82I,H82J), C828(H82K,H82L),
 C827(H82M,H82N), C826(H82O,H82P), C825(H82Q,H82R), C830(H83S,H83T), C829(H82S,
 H82T)
7.b Aromatic/amide H refined with riding coordinates:
 C333(H333), C322(H322), C315(H315), C332(H332), C328(H328), C369(H369),
 C314(H314), C351(H351), C350(H350), C320(H320), C348(H348), C335(H335),
 C336(H336), C349(H349), C329(H329), C323(H323), C331(H331), C317(H317),
 C353(H353), C319(H319), C364(H364), C358(H358), C340(H340), C365(H365),
 C304(H304), C355(H355), C368(H368), C354(H354), C356(H356), C367(H367),
 C330(H330), C359(H359), C366(H366), C313(H313), C305(H305), C318(H318),
 C341(H341), C6A(H6A), C1A(H1AA), C2A(H2A), C3A(H3A), C371(H371), C312(H312),
 C337(H337), C11A(H11A), C10A(H10A), C9A(H9A), C338(H338), C347(H347),
 C346(H346), C372(H372), C310(H310), C311(H311), C302(H302), C301(H301),
 C6B(H6B), C1B(H1B), C2B(H2B), C3B(H3B), C11B(H11B), C10B(H10B), C9B(H9B)
7.c Fitted hexagon refined as free rotating group:
 C4A(C5A,C6A,C1A,C2A,C3A), C7A(C12A,C11A,C10A,C9A,C8A), C4B(C5B,C6B,C1B,C2B,
 C3B), C7B(C12B,C11B,C10B,C9B,C8B)
7.d Tetrahedral OH refined with everything fixed:
 O1B(H1BA)
7.e Idealised Me refined with everything fixed:
 C15B(H15D,H15E,H15F), C14B(H14D,H14E,H14F)
7.f Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C)
7.g Idealised tetrahedral OH refined as rotating group:
 O1A(H1A)
;
_shelx_res_checksum              44339
_shelx_hkl_checksum              60292
_olex2_date_sample_data_collection 2022-03-07
_olex2_date_sample_submission    2022-03-07
_olex2_submission_original_sample_id 'Benzyl Biaryl Alcohol-8,12-Methoxy'
_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 3.553
_oxdiff_exptl_absorpt_empirical_full_min 0.502