data_global
_audit_creation_method                  'APEX4 v2021.4-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_scw3292m
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C32 H26 O4'
_chemical_formula_iupac                 ?
_chemical_formula_weight                474.53

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_IT_number                  14
_space_group_name_H-M_alt               'P 1 21/c 1'
_space_group_name_Hall                  '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'

_cell_length_a                          9.2714(9)
_cell_length_b                          13.6394(15)
_cell_length_c                          10.0747(11)
_cell_angle_alpha                       90
_cell_angle_beta                        108.104(3)
_cell_angle_gamma                       90
_cell_volume                            1210.9(2)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           7503
_cell_measurement_theta_min             2.5989
_cell_measurement_theta_max             30.9089
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.220
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.140
_exptl_crystal_density_diffrn           1.301
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    500

_exptl_absorpt_coefficient_mu           0.085
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min         0.73
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'Incoatec microfocus source'
_diffrn_source_type                     'Bruker D8 Quest'
_diffrn_source_power                    0.07
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_probe                 X-ray
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'Multilayer Mirror'

_diffrn_measurement_device              'four-circle diffractometer'
_diffrn_measurement_device_type         'Photon II CPADs detector'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        7.3910

_diffrn_reflns_number                   28512
_diffrn_reflns_av_R_equivalents         0.1531
_diffrn_reflns_av_unetI/netI            0.0898
_diffrn_reflns_theta_min                2.31
_diffrn_reflns_theta_max                30.98
_diffrn_reflns_theta_full               25.24
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full    0.999
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              19
_diffrn_reflns_limit_l_min              -14
_diffrn_reflns_limit_l_max              14

_refine_special_details                 
;
;

_reflns_number_total                    3860
_reflns_number_gt                       2284
_reflns_threshold_expression            'I > 2σ(I)'
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1241
_refine_ls_R_factor_gt                  0.0633
_refine_ls_wR_factor_gt                 0.1451
_refine_ls_wR_factor_ref                0.1800
_refine_ls_goodness_of_fit_ref          1.036
_refine_ls_restrained_S_all             1.036
_refine_ls_number_reflns                3860
_refine_ls_number_parameters            163
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0682P)²+0.5549P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.461
_refine_diff_density_min                -0.315
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement              'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction               'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution           'XT, VERSION 2018/2'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material         'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.6771(2) 0.43543(14) 0.42919(19) 0.0228(4) Uani d . . . 1 . .
    H H1 0.591626 0.470069 0.437847 0.027000 Uiso calc U . R 1 . .
    C C2 0.6764(2) 0.40014(15) 0.2997(2) 0.0255(4) Uani d . . . 1 . .
    H H2 0.590040 0.409874 0.220171 0.031000 Uiso calc U . R 1 . .
    C C3 0.8022(2) 0.35061(15) 0.2866(2) 0.0276(4) Uani d . . . 1 . .
    H H3 0.801233 0.325996 0.198082 0.033000 Uiso calc U . R 1 . .
    C C4 0.9291(2) 0.33694(15) 0.4020(2) 0.0293(4) Uani d . . . 1 . .
    H H4 1.015692 0.304210 0.392390 0.035000 Uiso calc U . R 1 . .
    C C5 0.9292(2) 0.37121(15) 0.5319(2) 0.0274(4) Uani d . . . 1 . .
    H H5 1.015793 0.361242 0.611139 0.033000 Uiso calc U . R 1 . .
    C C6 0.8030(2) 0.42018(14) 0.54661(18) 0.0224(4) Uani d . . . 1 . .
    C C7 0.7965(2) 0.45520(14) 0.68558(19) 0.0229(4) Uani d . . . 1 . .
    C C8 0.9422(2) 0.45576(14) 0.80637(18) 0.0231(4) Uani d . . . 1 . .
    H H8A 1.019333 0.494476 0.779810 0.028000 Uiso calc U . R 1 . .
    H H8B 0.980425 0.387732 0.824918 0.028000 Uiso calc U . R 1 . .
    C C9 0.9231(2) 0.49878(14) 0.94046(18) 0.0217(4) Uani d . . . 1 . .
    H H9 0.849400 0.457723 0.970395 0.026000 Uiso calc U . R 1 . .
    C C10 0.8609(2) 0.60325(14) 0.91087(19) 0.0234(4) Uani d . . . 1 . .
    C C11 0.7337(2) 0.63880(14) 0.96042(18) 0.0226(4) Uani d . . . 1 . .
    C C12 0.6767(2) 0.73294(15) 0.9195(2) 0.0278(4) Uani d . . . 1 . .
    H H12 0.718796 0.771589 0.862216 0.033000 Uiso calc U . R 1 . .
    C C13 0.5585(2) 0.77005(15) 0.9626(2) 0.0322(5) Uani d . . . 1 . .
    H H13 0.518919 0.833497 0.933528 0.039000 Uiso calc U . R 1 . .
    C C14 0.4986(2) 0.71441(16) 1.0478(2) 0.0301(5) Uani d . . . 1 . .
    H H14 0.418398 0.739990 1.077507 0.036000 Uiso calc U . R 1 . .
    C C15 0.5549(2) 0.62202(16) 1.0899(2) 0.0289(4) Uani d . . . 1 . .
    H H15 0.513804 0.584228 1.148671 0.035000 Uiso calc U . R 1 . .
    C C16 0.6717(2) 0.58429(15) 1.0463(2) 0.0258(4) Uani d . . . 1 . .
    H H16 0.709746 0.520527 1.075339 0.031000 Uiso calc U . R 1 . .
    O O1 0.67725(15) 0.48162(12) 0.70185(14) 0.0320(4) Uani d . . . 1 . .
    O O2 0.92078(16) 0.65854(10) 0.84817(15) 0.0294(3) Uani d . . . 1 . .


_geom_special_details                   
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.389(3) ?
    C1 C6 . 1.395(3) ?
    C2 C3 . 1.389(3) ?
    C3 C4 . 1.386(3) ?
    C4 C5 . 1.389(3) ?
    C5 C6 . 1.395(3) ?
    C6 C7 . 1.498(2) ?
    C7 O1 . 1.221(2) ?
    C7 C8 . 1.512(2) ?
    C8 C9 . 1.533(2) ?
    C9 C10 . 1.531(3) ?
    C9 C9 3_767 1.552(3) ?
    C10 O2 . 1.222(2) ?
    C10 C11 . 1.497(3) ?
    C11 C16 . 1.393(3) ?
    C11 C12 . 1.401(3) ?
    C12 C13 . 1.394(3) ?
    C13 C14 . 1.384(3) ?
    C14 C15 . 1.379(3) ?
    C15 C16 . 1.387(3) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C6 . . 120.23(18) ?
    C1 C2 C3 . . 119.94(17) ?
    C4 C3 C2 . . 120.26(18) ?
    C3 C4 C5 . . 119.83(18) ?
    C4 C5 C6 . . 120.42(18) ?
    C5 C6 C1 . . 119.29(17) ?
    C5 C6 C7 . . 122.07(16) ?
    C1 C6 C7 . . 118.63(16) ?
    O1 C7 C6 . . 121.36(16) ?
    O1 C7 C8 . . 120.69(16) ?
    C6 C7 C8 . . 117.94(16) ?
    C7 C8 C9 . . 113.09(15) ?
    C10 C9 C8 . . 108.92(15) ?
    C10 C9 C9 . 3_767 109.29(19) ?
    C8 C9 C9 . 3_767 111.07(18) ?
    O2 C10 C11 . . 120.25(18) ?
    O2 C10 C9 . . 118.10(17) ?
    C11 C10 C9 . . 121.63(16) ?
    C16 C11 C12 . . 118.75(17) ?
    C16 C11 C10 . . 123.67(17) ?
    C12 C11 C10 . . 117.57(17) ?
    C13 C12 C11 . . 120.14(18) ?
    C14 C13 C12 . . 120.00(19) ?
    C15 C14 C13 . . 120.31(18) ?
    C14 C15 C16 . . 119.99(19) ?
    C15 C16 C11 . . 120.80(19) ?



