# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chiral-pseudo-meta
_database_code_depnum_ccdc_archive 'CCDC 2084825'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 Br O5'
_chemical_formula_weight         529.45

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.946(9)
_cell_length_b                   8.073(10)
_cell_length_c                   39.47(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2532(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6032
_cell_measurement_theta_min      2.9948
_cell_measurement_theta_max      27.5348

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.659
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26196
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5754
_reflns_number_gt                5336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5754
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.46301(6) 0.46796(6) 0.51933(2) 0.04776(15) Uani 1 1 d . . . . .
O1 O 0.1312(3) 0.9697(3) 0.33402(6) 0.0341(5) Uani 1 1 d . . . . .
O2 O 0.2965(3) 0.6413(3) 0.38451(7) 0.0345(6) Uani 1 1 d . . . . .
O3 O -0.0246(4) 1.0977(4) 0.29436(9) 0.0560(8) Uani 1 1 d . . . . .
O4 O 0.4207(4) 0.8444(4) 0.35514(9) 0.0549(9) Uani 1 1 d . . . . .
C1 C 0.2658(4) 0.4366(5) 0.45866(9) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.4676(5) 0.1747(4) 0.43317(9) 0.0314(7) Uani 1 1 d . . . . .
C3 C 0.4963(4) 0.2400(5) 0.46550(10) 0.0337(8) Uani 1 1 d . . . . .
H3 H 0.583176 0.198145 0.478774 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3964(5) 0.3659(5) 0.47772(9) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.2087(5) 0.6141(5) 0.46324(10) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.178632 0.631395 0.486796 0.042 Uiso 1 1 calc R U . . .
H5A H 0.108631 0.632494 0.449685 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2177(4) 0.3454(4) 0.42999(9) 0.0299(7) Uani 1 1 d . . . . .
H6 H 0.117329 0.371514 0.419119 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7359(4) 0.4942(5) 0.43225(9) 0.0307(7) Uani 1 1 d . . . . .
H7 H 0.837286 0.465207 0.442409 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3167(5) 0.2163(5) 0.41735(10) 0.0332(8) Uani 1 1 d . . . . .
H8 H 0.281725 0.157970 0.398302 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6121(5) 0.0961(5) 0.41347(12) 0.0409(9) Uani 1 1 d . . . . .
H9 H 0.566086 0.027930 0.395474 0.049 Uiso 1 1 calc R U . . .
H9A H 0.675380 0.024471 0.428526 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2975(4) 0.7698(4) 0.36294(8) 0.0279(7) Uani 1 1 d . . . . .
C11 C 0.4528(4) 0.5993(4) 0.39988(8) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.5445(4) 0.4729(4) 0.38588(8) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.516522 0.431415 0.364640 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6419(5) 0.6244(5) 0.44572(10) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.682953 0.683255 0.464206 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1249(4) 0.8045(4) 0.34917(8) 0.0264(7) Uani 1 1 d . . . . .
C15 C 0.4857(4) 0.6671(4) 0.43159(9) 0.0302(7) Uani 1 1 d . . . . .
C16 C 0.6811(4) 0.4068(4) 0.40389(9) 0.0299(7) Uani 1 1 d . . . . .
C17 C 0.0019(4) 0.9752(5) 0.31107(10) 0.0368(8) Uani 1 1 d . . . . .
C18 C 0.3483(5) 0.7466(5) 0.45274(11) 0.0368(8) Uani 1 1 d . . . . .
H18 H 0.296063 0.835180 0.439900 0.044 Uiso 1 1 calc R U . . .
H18A H 0.397466 0.794394 0.472992 0.044 Uiso 1 1 calc R U . . .
C19 C -0.1734(5) 0.8162(6) 0.34829(12) 0.0434(10) Uani 1 1 d . . . . .
H19 H -0.237205 0.917676 0.351156 0.052 Uiso 1 1 calc R U . . .
H19A H -0.248116 0.722383 0.351345 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7347(5) 0.2280(5) 0.39761(11) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.846364 0.211680 0.406975 0.047 Uiso 1 1 calc R U . . .
H20A H 0.741591 0.209466 0.373366 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0655(5) 0.6946(5) 0.31925(9) 0.0337(8) Uani 1 1 d . . . . .
C22 C -0.0244(5) 0.8087(5) 0.37349(10) 0.0391(8) Uani 1 1 d . . . . .
H22 H -0.021098 0.905768 0.387970 0.047 Uiso 1 1 calc R U . . .
H22A H -0.028977 0.709860 0.387425 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0196(6) 0.5161(5) 0.32939(14) 0.0521(11) Uani 1 1 d . . . . .
H23 H -0.024059 0.458321 0.310037 0.078 Uiso 1 1 calc R U . . .
H23A H -0.064091 0.518439 0.346931 0.078 Uiso 1 1 calc R U . . .
H23B H 0.118256 0.460253 0.337539 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0876(5) 0.8107(5) 0.31285(10) 0.0366(8) Uani 1 1 d . . . . .
C25 C -0.2013(6) 0.7780(7) 0.28279(14) 0.0569(12) Uani 1 1 d . . . . .
H25 H -0.286648 0.861975 0.281696 0.085 Uiso 1 1 calc R U . . .
H25A H -0.253324 0.671391 0.285272 0.085 Uiso 1 1 calc R U . . .
H25B H -0.135908 0.779908 0.262338 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1916(6) 0.6932(7) 0.28987(11) 0.0521(11) Uani 1 1 d . . . . .
H26 H 0.223894 0.804798 0.284564 0.078 Uiso 1 1 calc R U . . .
H26A H 0.140415 0.643154 0.270357 0.078 Uiso 1 1 calc R U . . .
H26B H 0.289334 0.630809 0.296284 0.078 Uiso 1 1 calc R U . . .
C27 C -0.5454(8) 0.2030(7) 0.29575(12) 0.0585(12) Uani 1 1 d . . . . .
H27 H -0.662019 0.238280 0.295155 0.07(4) Uiso 0.5 1 calc R . P A 1
H27A H -0.531666 0.110504 0.280299 0.06(3) Uiso 0.5 1 calc R . P A 1
H27B H -0.644512 0.204066 0.281410 0.30(19) Uiso 0.5 1 calc R . P B 2
H27C H -0.487374 0.098759 0.292100 0.4(2) Uiso 0.5 1 calc R . P B 2
C28 C -0.4315(8) 0.3433(7) 0.28574(14) 0.0658(15) Uani 1 1 d . . . . .
H28 H -0.446083 0.433786 0.301251 0.099 Uiso 1 1 calc R U . . .
H28A H -0.459023 0.379174 0.263228 0.099 Uiso 1 1 calc R U . . .
H28B H -0.316604 0.306642 0.286364 0.099 Uiso 1 1 calc R U . . .
O5 O -0.5020(9) 0.1583(10) 0.32726(19) 0.046(2) Uani 0.5 1 d . . P C 1
H5B H -0.562056 0.081534 0.333513 0.069 Uiso 0.5 1 calc R U P C 1
O6 O -0.590(3) 0.212(3) 0.3265(5) 0.231(15) Uani 0.5 1 d . . P C 2
H6A H -0.550115 0.134713 0.337120 0.346 Uiso 0.5 1 calc R U P C 2


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.912(4) . ?
O1 C17 1.371(4) . ?
O1 C14 1.462(4) . ?
O2 C10 1.342(4) . ?
O2 C11 1.423(4) . ?
O3 C17 1.207(5) . ?
O4 C10 1.190(5) . ?
C1 C6 1.403(5) . ?
C1 C4 1.403(5) . ?
C1 C5 1.514(5) . ?
C2 C8 1.393(6) . ?
C2 C3 1.399(6) . ?
C2 C9 1.525(6) . ?
C3 C4 1.377(6) . ?
C5 C18 1.595(6) . ?
C6 C8 1.398(6) . ?
C7 C16 1.393(5) . ?
C7 C13 1.394(6) . ?
C9 C20 1.574(6) . ?
C10 C14 1.502(5) . ?
C11 C12 1.370(5) . ?
C11 C15 1.391(5) . ?
C12 C16 1.403(5) . ?
C13 C15 1.404(5) . ?
C14 C22 1.527(5) . ?
C14 C21 1.551(5) . ?
C15 C18 1.516(5) . ?
C16 C20 1.525(6) . ?
C17 C24 1.508(6) . ?
C19 C22 1.548(6) . ?
C19 C24 1.557(6) . ?
C21 C26 1.532(6) . ?
C21 C23 1.539(6) . ?
C21 C24 1.557(5) . ?
C24 C25 1.515(6) . ?
C27 O6 1.267(16) . ?
C27 O5 1.340(8) . ?
C27 C28 1.503(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C14 105.9(3) . . ?
C10 O2 C11 116.7(3) . . ?
C6 C1 C4 114.9(3) . . ?
C6 C1 C5 120.8(3) . . ?
C4 C1 C5 122.9(3) . . ?
C8 C2 C3 117.3(3) . . ?
C8 C2 C9 121.3(4) . . ?
C3 C2 C9 119.9(4) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C1 122.6(4) . . ?
C3 C4 Br1 117.4(3) . . ?
C1 C4 Br1 119.3(3) . . ?
C1 C5 C18 113.3(3) . . ?
C8 C6 C1 121.7(3) . . ?
C16 C7 C13 121.4(3) . . ?
C2 C8 C6 120.3(3) . . ?
C2 C9 C20 112.8(3) . . ?
O4 C10 O2 124.1(3) . . ?
O4 C10 C14 124.2(3) . . ?
O2 C10 C14 111.6(3) . . ?
C12 C11 C15 123.8(3) . . ?
C12 C11 O2 118.0(3) . . ?
C15 C11 O2 117.0(3) . . ?
C11 C12 C16 119.4(3) . . ?
C7 C13 C15 120.5(3) . . ?
O1 C14 C10 106.7(3) . . ?
O1 C14 C22 105.3(3) . . ?
C10 C14 C22 119.1(3) . . ?
O1 C14 C21 102.8(3) . . ?
C10 C14 C21 116.5(3) . . ?
C22 C14 C21 104.8(3) . . ?
C11 C15 C13 115.3(3) . . ?
C11 C15 C18 121.8(3) . . ?
C13 C15 C18 121.4(3) . . ?
C7 C16 C12 117.1(3) . . ?
C7 C16 C20 121.5(3) . . ?
C12 C16 C20 119.6(3) . . ?
O3 C17 O1 121.3(4) . . ?
O3 C17 C24 131.6(4) . . ?
O1 C17 C24 107.1(3) . . ?
C15 C18 C5 111.1(3) . . ?
C22 C19 C24 104.0(3) . . ?
C16 C20 C9 113.7(3) . . ?
C26 C21 C23 110.2(4) . . ?
C26 C21 C14 112.4(3) . . ?
C23 C21 C14 114.2(3) . . ?
C26 C21 C24 113.1(3) . . ?
C23 C21 C24 114.9(3) . . ?
C14 C21 C24 91.0(3) . . ?
C14 C22 C19 101.0(3) . . ?
C17 C24 C25 113.5(4) . . ?
C17 C24 C21 99.8(3) . . ?
C25 C24 C21 119.2(4) . . ?
C17 C24 C19 102.9(3) . . ?
C25 C24 C19 116.6(4) . . ?
C21 C24 C19 102.3(3) . . ?
O6 C27 C28 112.1(8) . . ?
O5 C27 C28 107.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C2 C3 C4 -13.1(5) . . . . ?
C9 C2 C3 C4 153.3(3) . . . . ?
C2 C3 C4 C1 -1.4(5) . . . . ?
C2 C3 C4 Br1 -171.7(3) . . . . ?
C6 C1 C4 C3 14.7(5) . . . . ?
C5 C1 C4 C3 -151.4(3) . . . . ?
C6 C1 C4 Br1 -175.2(2) . . . . ?
C5 C1 C4 Br1 18.7(4) . . . . ?
C6 C1 C5 C18 -99.4(4) . . . . ?
C4 C1 C5 C18 65.8(5) . . . . ?
C4 C1 C6 C8 -13.9(5) . . . . ?
C5 C1 C6 C8 152.5(3) . . . . ?
C3 C2 C8 C6 13.7(5) . . . . ?
C9 C2 C8 C6 -152.4(3) . . . . ?
C1 C6 C8 C2 0.0(5) . . . . ?
C8 C2 C9 C20 89.3(4) . . . . ?
C3 C2 C9 C20 -76.5(4) . . . . ?
C11 O2 C10 O4 3.1(6) . . . . ?
C11 O2 C10 C14 -178.5(3) . . . . ?
C10 O2 C11 C12 -97.7(4) . . . . ?
C10 O2 C11 C15 94.4(4) . . . . ?
C15 C11 C12 C16 -0.6(5) . . . . ?
O2 C11 C12 C16 -167.6(3) . . . . ?
C16 C7 C13 C15 2.2(5) . . . . ?
C17 O1 C14 C10 157.5(3) . . . . ?
C17 O1 C14 C22 -75.0(4) . . . . ?
C17 O1 C14 C21 34.4(3) . . . . ?
O4 C10 C14 O1 -16.9(5) . . . . ?
O2 C10 C14 O1 164.6(3) . . . . ?
O4 C10 C14 C22 -135.7(4) . . . . ?
O2 C10 C14 C22 45.8(4) . . . . ?
O4 C10 C14 C21 97.1(5) . . . . ?
O2 C10 C14 C21 -81.3(4) . . . . ?
C12 C11 C15 C13 13.6(5) . . . . ?
O2 C11 C15 C13 -179.3(3) . . . . ?
C12 C11 C15 C18 -152.5(3) . . . . ?
O2 C11 C15 C18 14.6(5) . . . . ?
C7 C13 C15 C11 -14.1(5) . . . . ?
C7 C13 C15 C18 152.1(3) . . . . ?
C13 C7 C16 C12 11.2(5) . . . . ?
C13 C7 C16 C20 -153.7(3) . . . . ?
C11 C12 C16 C7 -12.0(5) . . . . ?
C11 C12 C16 C20 153.3(3) . . . . ?
C14 O1 C17 O3 -179.9(4) . . . . ?
C14 O1 C17 C24 1.3(4) . . . . ?
C11 C15 C18 C5 63.8(4) . . . . ?
C13 C15 C18 C5 -101.5(4) . . . . ?
C1 C5 C18 C15 16.0(5) . . . . ?
C7 C16 C20 C9 90.5(4) . . . . ?
C12 C16 C20 C9 -74.1(5) . . . . ?
C2 C9 C20 C16 -2.3(5) . . . . ?
O1 C14 C21 C26 63.0(4) . . . . ?
C10 C14 C21 C26 -53.3(4) . . . . ?
C22 C14 C21 C26 172.8(3) . . . . ?
O1 C14 C21 C23 -170.5(3) . . . . ?
C10 C14 C21 C23 73.2(4) . . . . ?
C22 C14 C21 C23 -60.7(4) . . . . ?
O1 C14 C21 C24 -52.6(3) . . . . ?
C10 C14 C21 C24 -168.8(3) . . . . ?
C22 C14 C21 C24 57.3(3) . . . . ?
O1 C14 C22 C19 70.1(3) . . . . ?
C10 C14 C22 C19 -170.4(3) . . . . ?
C21 C14 C22 C19 -37.9(4) . . . . ?
C24 C19 C22 C14 1.4(4) . . . . ?
O3 C17 C24 C25 17.4(7) . . . . ?
O1 C17 C24 C25 -163.9(4) . . . . ?
O3 C17 C24 C21 145.4(5) . . . . ?
O1 C17 C24 C21 -36.0(4) . . . . ?
O3 C17 C24 C19 -109.5(5) . . . . ?
O1 C17 C24 C19 69.2(4) . . . . ?
C26 C21 C24 C17 -63.5(4) . . . . ?
C23 C21 C24 C17 168.7(3) . . . . ?
C14 C21 C24 C17 51.4(3) . . . . ?
C26 C21 C24 C25 60.5(5) . . . . ?
C23 C21 C24 C25 -67.2(5) . . . . ?
C14 C21 C24 C25 175.4(4) . . . . ?
C26 C21 C24 C19 -169.2(3) . . . . ?
C23 C21 C24 C19 63.1(4) . . . . ?
C14 C21 C24 C19 -54.3(3) . . . . ?
C22 C19 C24 C17 -68.3(4) . . . . ?
C22 C19 C24 C25 166.9(4) . . . . ?
C22 C19 C24 C21 34.9(4) . . . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.101

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200122-motoki-heck-s
_database_code_depnum_ccdc_archive 'CCDC 2087319'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28'
_chemical_formula_sum            'C32 H28'
_chemical_formula_weight         412.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H28
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.7972(6)
_cell_length_b                   8.0733(3)
_cell_length_c                   18.9373(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.319(4)
_cell_angle_gamma                90
_cell_volume                     2248.55(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10005
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.1760
_cell_measurement_theta_min      2.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21741
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.170
_diffrn_reflns_theta_min         1.661
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445720000
_diffrn_orient_matrix_UB_12      0.0015754000
_diffrn_orient_matrix_UB_13      0.0180868000
_diffrn_orient_matrix_UB_21      -0.0180426000
_diffrn_orient_matrix_UB_22      0.0202886000
_diffrn_orient_matrix_UB_23      0.0320880000
_diffrn_orient_matrix_UB_31      -0.0034995000
_diffrn_orient_matrix_UB_32      -0.0854986000
_diffrn_orient_matrix_UB_33      0.0079478000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                9411
_reflns_number_total             12690
_reflns_odcompleteness_completeness 92.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.10
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12690
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.1482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C017(H01C,H01D), C01G(H01Q,H01R), C01H(H01F,H01G), C01J(H01T,
 H01U), C01O(H01X,H01Y), C01Q(H01Z,H), C01S(H01H,H01I)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C018(H018), C019(H019), C01A(H01J), C01B(H01K),
 C01C(H01E), C01D(H01L), C01E(H01O), C01I(H01S), C01K(H01V), C01L(H01W),
 C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -0.07522(18) -0.3910(3) -0.45424(13) 0.0209(6) Uani 1 1 d . . . . .
C002 C -0.44838(18) -0.2551(4) -0.54755(13) 0.0231(6) Uani 1 1 d . . . . .
C003 C -0.15074(18) -0.4941(4) -0.46211(14) 0.0236(6) Uani 1 1 d . . . . .
H003 H -0.187594 -0.494532 -0.505190 0.028 Uiso 1 1 calc R . . . .
C004 C -0.66276(18) -0.3548(4) -1.04538(13) 0.0233(6) Uani 1 1 d . . . . .
C005 C -0.10778(18) -0.1252(4) -0.32843(14) 0.0242(6) Uani 1 1 d . . . . .
H005 H -0.057786 -0.055427 -0.319598 0.029 Uiso 1 1 calc R . . . .
C006 C 0.24525(18) -0.3266(4) -0.34501(14) 0.0256(6) Uani 1 1 d . . . . .
C007 C -0.71703(18) -0.5809(3) -0.97545(14) 0.0224(6) Uani 1 1 d . . . . .
C008 C -0.62891(18) -0.5993(3) -0.94020(14) 0.0224(6) Uani 1 1 d . . . . .
C009 C -0.15744(18) -0.1240(4) -0.39570(14) 0.0220(6) Uani 1 1 d . . . . .
C00A C -0.24411(18) -0.1997(4) -0.40245(13) 0.0224(6) Uani 1 1 d . . . . .
C00B C -0.20668(17) -0.3304(4) -0.28707(13) 0.0231(6) Uani 1 1 d . . . . .
C00C C -0.79375(18) -0.6696(4) -0.95046(13) 0.0241(6) Uani 1 1 d . . . . .
H00C H -0.782048 -0.774587 -0.931402 0.029 Uiso 1 1 calc R . . . .
C00D C -0.03505(18) -0.5210(3) -0.34048(13) 0.0228(6) Uani 1 1 d . . . . .
H00D H 0.006488 -0.537673 -0.300570 0.027 Uiso 1 1 calc R . . . .
C00E C -0.44229(19) -0.1373(4) -0.60032(13) 0.0263(6) Uani 1 1 d . . . . .
H00E H -0.392360 -0.066740 -0.598047 0.032 Uiso 1 1 calc R . . . .
C00F C -0.73184(19) -0.4577(4) -1.02732(13) 0.0234(6) Uani 1 1 d . . . . .
H00F H -0.790070 -0.444162 -1.050573 0.028 Uiso 1 1 calc R . . . .
C00G C -0.66257(19) -0.3707(4) -0.83788(13) 0.0254(6) Uani 1 1 d . . . . .
C00H C -0.52388(18) -0.3591(4) -0.55318(14) 0.0271(6) Uani 1 1 d . . . . .
H00H H -0.528969 -0.438966 -0.518461 0.033 Uiso 1 1 calc R . . . .
C00I C -0.26630(18) -0.3016(4) -0.34700(13) 0.0239(6) Uani 1 1 d . . . . .
H00I H -0.323262 -0.351540 -0.350760 0.029 Uiso 1 1 calc R . . . .
C00J C 0.08053(17) -0.3434(4) -0.39039(14) 0.0234(6) Uani 1 1 d . . . . .
H00J H 0.087772 -0.252558 -0.419420 0.028 Uiso 1 1 calc R . . . .
C00K C 0.15250(18) -0.3925(4) -0.34737(14) 0.0246(6) Uani 1 1 d . . . . .
H00K H 0.143222 -0.477086 -0.315601 0.030 Uiso 1 1 calc R . . . .
C00L C -0.87863(18) -0.6140(4) -0.95248(13) 0.0250(6) Uani 1 1 d . . . . .
H00L H -0.892698 -0.513818 -0.975304 0.030 Uiso 1 1 calc R . . . .
C00M C -0.00954(17) -0.4214(3) -0.39566(13) 0.0209(6) Uani 1 1 d . . . . .
C00N C -0.95127(18) -0.7009(4) -0.92099(14) 0.0243(6) Uani 1 1 d . . . . .
C00O C -0.13108(19) -0.2272(4) -0.27486(14) 0.0257(6) Uani 1 1 d . . . . .
H00O H -0.096481 -0.227068 -0.230776 0.031 Uiso 1 1 calc R . . . .
C00P C 0.27706(18) -0.2516(4) -0.40404(15) 0.0265(6) Uani 1 1 d . . . . .
H00P H 0.238937 -0.243965 -0.446365 0.032 Uiso 1 1 calc R . . . .
C00Q C -0.17295(19) -0.5962(4) -0.40805(14) 0.0254(6) Uani 1 1 d . . . . .
H00Q H -0.223449 -0.665212 -0.415205 0.031 Uiso 1 1 calc R . . . .
C00R C -0.11962(18) -0.5953(4) -0.34309(14) 0.0239(6) Uani 1 1 d . . . . .
C00S C -0.55815(19) -0.5190(4) -0.96896(15) 0.0255(6) Uani 1 1 d . . . . .
H00S H -0.498441 -0.546758 -0.952783 0.031 Uiso 1 1 calc R . . . .
C00T C -0.57433(18) -0.3995(4) -1.02081(14) 0.0249(6) Uani 1 1 d . . . . .
H00T H -0.525759 -0.348550 -1.039380 0.030 Uiso 1 1 calc R . . . .
C00U C -0.58858(19) -0.2718(4) -0.85255(13) 0.0254(6) Uani 1 1 d . . . . .
C00V C -0.5104(2) -0.1249(4) -0.65617(14) 0.0303(7) Uani 1 1 d . . . . .
H00V H -0.505839 -0.045328 -0.691110 0.036 Uiso 1 1 calc R . . . .
C00W C -0.32801(19) -0.2874(4) -0.79893(14) 0.0265(6) Uani 1 1 d . . . . .
C00X C -0.30530(18) -0.1857(4) -0.46859(13) 0.0239(6) Uani 1 1 d . . . . .
H00X H -0.290030 -0.108625 -0.501804 0.029 Uiso 1 1 calc R . . . .
C00Y C -1.07806(19) -0.8598(5) -0.84570(15) 0.0342(7) Uani 1 1 d . . . . .
H00Y H -1.119253 -0.912996 -0.819677 0.041 Uiso 1 1 calc R . . . .
C00Z C -0.38072(18) -0.2735(4) -0.48525(14) 0.0255(6) Uani 1 1 d . . . . .
H00Z H -0.391986 -0.356890 -0.453490 0.031 Uiso 1 1 calc R . . . .
C010 C -1.01572(18) -0.6103(4) -0.88860(15) 0.0310(7) Uani 1 1 d . . . . .
H010 H -1.017201 -0.495587 -0.892868 0.037 Uiso 1 1 calc R . . . .
C011 C -0.74936(19) -0.3202(4) -0.86430(14) 0.0269(6) Uani 1 1 d . . . . .
H011 H -0.799379 -0.368307 -0.846630 0.032 Uiso 1 1 calc R . . . .
C012 C -0.58489(19) -0.2279(4) -0.66108(14) 0.0276(6) Uani 1 1 d . . . . .
H012 H -0.630275 -0.218017 -0.698918 0.033 Uiso 1 1 calc R . . . .
C013 C -0.3166(2) -0.3424(4) -0.72869(15) 0.0310(7) Uani 1 1 d . . . . .
H013 H -0.367629 -0.361201 -0.705210 0.037 Uiso 1 1 calc R . . . .
C014 C -0.49674(19) -0.3076(4) -0.81835(14) 0.0280(6) Uani 1 1 d . . . . .
H014 H -0.493396 -0.374334 -0.778126 0.034 Uiso 1 1 calc R . . . .
C015 C -0.2122(2) -0.4875(4) -0.24467(14) 0.0281(6) Uani 1 1 d . . . . .
H01A H -0.275580 -0.517954 -0.244353 0.034 Uiso 1 1 calc R . . . .
H01B H -0.187198 -0.466990 -0.195938 0.034 Uiso 1 1 calc R . . . .
C016 C -0.2493(2) -0.2591(4) -0.83177(16) 0.0320(7) Uani 1 1 d . . . . .
H016 H -0.254494 -0.222275 -0.878568 0.038 Uiso 1 1 calc R . . . .
C017 C -0.07681(18) -0.2356(3) -0.49920(13) 0.0232(6) Uani 1 1 d . . . . .
H01C H -0.117706 -0.252225 -0.542270 0.028 Uiso 1 1 calc R . . . .
H01D H -0.016429 -0.215861 -0.512817 0.028 Uiso 1 1 calc R . . . .
C018 C -0.59153(19) -0.3457(4) -0.60951(15) 0.0298(6) Uani 1 1 d . . . . .
H018 H -0.641432 -0.416399 -0.612451 0.036 Uiso 1 1 calc R . . . .
C019 C -0.76306(19) -0.2000(4) -0.91635(15) 0.0277(6) Uani 1 1 d . . . . .
H019 H -0.821852 -0.169195 -0.933837 0.033 Uiso 1 1 calc R . . . .
C01A C -0.95475(18) -0.8728(4) -0.91754(14) 0.0261(6) Uani 1 1 d . . . . .
H01J H -0.914485 -0.935730 -0.940789 0.031 Uiso 1 1 calc R . . . .
C01B C -0.41747(19) -0.2560(4) -0.83789(14) 0.0271(6) Uani 1 1 d . . . . .
H01K H -0.419174 -0.195197 -0.879718 0.033 Uiso 1 1 calc R . . . .
C01C C 0.3645(2) -0.1884(4) -0.40050(18) 0.0355(7) Uani 1 1 d . . . . .
H01E H 0.384271 -0.137830 -0.440157 0.043 Uiso 1 1 calc R . . . .
C01D C -1.01710(19) -0.9508(4) -0.88012(15) 0.0314(7) Uani 1 1 d . . . . .
H01L H -1.018196 -1.065872 -0.877981 0.038 Uiso 1 1 calc R . . . .
C01E C -0.60431(19) -0.1492(4) -0.90470(14) 0.0261(6) Uani 1 1 d . . . . .
H01O H -0.556261 -0.081558 -0.914262 0.031 Uiso 1 1 calc R . . . .
C01F C -0.68883(19) -0.1249(4) -0.94264(14) 0.0260(6) Uani 1 1 d . . . . .
C01G C -0.68456(19) -0.1862(4) -1.07600(14) 0.0270(6) Uani 1 1 d . . . . .
H01Q H -0.739933 -0.192531 -1.108458 0.032 Uiso 1 1 calc R . . . .
H01R H -0.635862 -0.151096 -1.102942 0.032 Uiso 1 1 calc R . . . .
C01H C -0.10856(19) -0.0781(4) -0.45862(14) 0.0251(6) Uani 1 1 d . . . . .
H01F H -0.055808 -0.011251 -0.442514 0.030 Uiso 1 1 calc R . . . .
H01G H -0.148591 -0.011606 -0.491291 0.030 Uiso 1 1 calc R . . . .
C01I C -1.07729(19) -0.6892(5) -0.85030(16) 0.0349(7) Uani 1 1 d . . . . .
H01S H -1.118387 -0.627125 -0.827517 0.042 Uiso 1 1 calc R . . . .
C01J C -0.6499(2) -0.5455(4) -0.80944(15) 0.0290(7) Uani 1 1 d . . . . .
H01T H -0.707762 -0.586966 -0.797308 0.035 Uiso 1 1 calc R . . . .
H01U H -0.607856 -0.543734 -0.766380 0.035 Uiso 1 1 calc R . . . .
C01K C -0.1641(2) -0.2849(4) -0.79603(18) 0.0364(7) Uani 1 1 d . . . . .
H01V H -0.112697 -0.264612 -0.818829 0.044 Uiso 1 1 calc R . . . .
C01L C -0.2314(2) -0.3694(4) -0.69329(16) 0.0355(7) Uani 1 1 d . . . . .
H01W H -0.225745 -0.407390 -0.646644 0.043 Uiso 1 1 calc R . . . .
C01M C 0.4220(2) -0.2002(4) -0.33869(18) 0.0397(8) Uani 1 1 d . . . . .
H01M H 0.480550 -0.157079 -0.336339 0.048 Uiso 1 1 calc R . . . .
C01N C 0.3927(2) -0.2762(5) -0.28007(18) 0.0405(8) Uani 1 1 d . . . . .
H01N H 0.431684 -0.284605 -0.238235 0.049 Uiso 1 1 calc R . . . .
C01O C -0.6973(2) -0.0519(4) -1.01631(15) 0.0287(6) Uani 1 1 d . . . . .
H01X H -0.652014 0.034312 -1.018159 0.034 Uiso 1 1 calc R . . . .
H01Y H -0.756802 -0.001132 -1.026234 0.034 Uiso 1 1 calc R . . . .
C01P C 0.3054(2) -0.3400(4) -0.28313(16) 0.0338(7) Uani 1 1 d . . . . .
H01P H 0.286740 -0.392455 -0.243492 0.041 Uiso 1 1 calc R . . . .
C01Q C -0.61241(19) -0.6662(4) -0.86494(15) 0.0291(7) Uani 1 1 d . . . . .
H01Z H -0.547661 -0.682170 -0.852400 0.035 Uiso 1 1 calc R . . . .
H H -0.641856 -0.773157 -0.862788 0.035 Uiso 1 1 calc R . . . .
C01R C -0.1546(2) -0.3407(4) -0.72651(17) 0.0375(7) Uani 1 1 d . . . . .
H01 H -0.097150 -0.358540 -0.702534 0.045 Uiso 1 1 calc R . . . .
C01S C -0.1593(2) -0.6375(4) -0.27516(14) 0.0304(7) Uani 1 1 d . . . . .
H01H H -0.110616 -0.671796 -0.239690 0.037 Uiso 1 1 calc R . . . .
H01I H -0.200689 -0.730260 -0.283955 0.037 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C003 1.389(4) . ?
C001 C00M 1.414(3) . ?
C001 C017 1.515(4) . ?
C002 C00E 1.390(4) . ?
C002 C00H 1.392(4) . ?
C002 C00Z 1.468(3) . ?
C003 C00Q 1.382(4) . ?
C004 C00F 1.389(4) . ?
C004 C00T 1.387(4) . ?
C004 C01G 1.501(4) . ?
C005 C009 1.399(4) . ?
C005 C00O 1.380(4) . ?
C006 C00K 1.468(4) . ?
C006 C00P 1.398(4) . ?
C006 C01P 1.396(4) . ?
C007 C008 1.406(4) . ?
C007 C00C 1.464(4) . ?
C007 C00F 1.398(4) . ?
C008 C00S 1.392(4) . ?
C008 C01Q 1.519(4) . ?
C009 C00A 1.414(4) . ?
C009 C01H 1.507(4) . ?
C00A C00I 1.401(4) . ?
C00A C00X 1.467(3) . ?
C00B C00I 1.378(3) . ?
C00B C00O 1.394(4) . ?
C00B C015 1.508(4) . ?
C00C C00L 1.330(4) . ?
C00D C00M 1.403(4) . ?
C00D C00R 1.384(4) . ?
C00E C00V 1.382(4) . ?
C00G C00U 1.407(4) . ?
C00G C011 1.387(4) . ?
C00G C01J 1.514(4) . ?
C00H C018 1.384(4) . ?
C00J C00K 1.328(4) . ?
C00J C00M 1.467(4) . ?
C00L C00N 1.464(4) . ?
C00N C010 1.396(4) . ?
C00N C01A 1.390(4) . ?
C00P C01C 1.385(4) . ?
C00Q C00R 1.387(4) . ?
C00R C01S 1.511(4) . ?
C00S C00T 1.379(4) . ?
C00U C014 1.468(4) . ?
C00U C01E 1.400(4) . ?
C00V C012 1.376(4) . ?
C00W C013 1.395(4) . ?
C00W C016 1.398(4) . ?
C00W C01B 1.465(4) . ?
C00X C00Z 1.330(4) . ?
C00Y C01D 1.381(4) . ?
C00Y C01I 1.380(5) . ?
C010 C01I 1.381(4) . ?
C011 C019 1.382(4) . ?
C012 C018 1.374(4) . ?
C013 C01L 1.378(4) . ?
C014 C01B 1.335(4) . ?
C015 C01S 1.585(4) . ?
C016 C01K 1.379(4) . ?
C017 C01H 1.584(4) . ?
C019 C01F 1.394(4) . ?
C01A C01D 1.376(4) . ?
C01C C01M 1.373(4) . ?
C01E C01F 1.386(4) . ?
C01F C01O 1.507(4) . ?
C01G C01O 1.592(4) . ?
C01J C01Q 1.578(4) . ?
C01K C01R 1.384(4) . ?
C01L C01R 1.378(4) . ?
C01M C01N 1.380(5) . ?
C01N C01P 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 C001 C00M 117.1(3) . . ?
C003 C001 C017 118.3(2) . . ?
C00M C001 C017 123.5(2) . . ?
C00E C002 C00H 118.2(2) . . ?
C00E C002 C00Z 123.7(3) . . ?
C00H C002 C00Z 118.1(3) . . ?
C00Q C003 C001 122.2(2) . . ?
C00F C004 C01G 120.3(2) . . ?
C00T C004 C00F 117.0(3) . . ?
C00T C004 C01G 121.3(3) . . ?
C00O C005 C009 121.7(3) . . ?
C00P C006 C00K 121.9(2) . . ?
C01P C006 C00K 120.4(3) . . ?
C01P C006 C00P 117.7(3) . . ?
C008 C007 C00C 120.4(2) . . ?
C00F C007 C008 118.3(3) . . ?
C00F C007 C00C 120.5(2) . . ?
C007 C008 C01Q 121.9(2) . . ?
C00S C008 C007 117.6(2) . . ?
C00S C008 C01Q 118.9(2) . . ?
C005 C009 C00A 117.4(2) . . ?
C005 C009 C01H 118.2(2) . . ?
C00A C009 C01H 123.0(2) . . ?
C009 C00A C00X 120.8(2) . . ?
C00I C00A C009 118.1(2) . . ?
C00I C00A C00X 120.8(2) . . ?
C00I C00B C00O 117.7(3) . . ?
C00I C00B C015 120.9(3) . . ?
C00O C00B C015 120.3(2) . . ?
C00L C00C C007 126.1(3) . . ?
C00R C00D C00M 122.6(2) . . ?
C00V C00E C002 120.0(3) . . ?
C004 C00F C007 122.4(2) . . ?
C00U C00G C01J 122.0(3) . . ?
C011 C00G C00U 118.1(3) . . ?
C011 C00G C01J 118.4(3) . . ?
C018 C00H C002 121.2(3) . . ?
C00B C00I C00A 122.3(2) . . ?
C00K C00J C00M 125.1(3) . . ?
C00J C00K C006 126.5(3) . . ?
C00C C00L C00N 124.0(3) . . ?
C001 C00M C00J 121.3(2) . . ?
C00D C00M C001 117.8(2) . . ?
C00D C00M C00J 120.8(2) . . ?
C010 C00N C00L 119.7(3) . . ?
C01A C00N C00L 122.0(3) . . ?
C01A C00N C010 118.1(3) . . ?
C005 C00O C00B 119.7(2) . . ?
C01C C00P C006 121.0(3) . . ?
C003 C00Q C00R 119.7(3) . . ?
C00D C00R C00Q 117.3(2) . . ?
C00D C00R C01S 120.1(2) . . ?
C00Q C00R C01S 121.2(2) . . ?
C00T C00S C008 121.7(3) . . ?
C00S C00T C004 120.3(3) . . ?
C00G C00U C014 120.2(3) . . ?
C01E C00U C00G 117.9(3) . . ?
C01E C00U C014 121.6(3) . . ?
C012 C00V C00E 121.3(3) . . ?
C013 C00W C016 117.2(3) . . ?
C013 C00W C01B 122.9(3) . . ?
C016 C00W C01B 119.9(2) . . ?
C00Z C00X C00A 125.7(3) . . ?
C01I C00Y C01D 119.4(3) . . ?
C00X C00Z C002 128.1(3) . . ?
C01I C010 C00N 120.8(3) . . ?
C019 C011 C00G 121.4(3) . . ?
C018 C012 C00V 119.3(3) . . ?
C01L C013 C00W 121.5(3) . . ?
C01B C014 C00U 128.0(3) . . ?
C00B C015 C01S 113.0(2) . . ?
C01K C016 C00W 121.2(3) . . ?
C001 C017 C01H 112.3(2) . . ?
C012 C018 C00H 120.0(3) . . ?
C011 C019 C01F 120.1(3) . . ?
C01D C01A C00N 120.8(3) . . ?
C014 C01B C00W 125.4(3) . . ?
C01M C01C C00P 120.3(3) . . ?
C01A C01D C00Y 120.6(3) . . ?
C01F C01E C00U 122.5(3) . . ?
C019 C01F C01O 120.8(3) . . ?
C01E C01F C019 117.1(3) . . ?
C01E C01F C01O 120.9(3) . . ?
C004 C01G C01O 112.4(2) . . ?
C009 C01H C017 112.3(2) . . ?
C00Y C01I C010 120.2(3) . . ?
C00G C01J C01Q 112.2(2) . . ?
C016 C01K C01R 120.5(3) . . ?
C01R C01L C013 120.5(3) . . ?
C01C C01M C01N 119.8(3) . . ?
C01M C01N C01P 120.4(3) . . ?
C01F C01O C01G 112.7(2) . . ?
C01N C01P C006 120.8(3) . . ?
C008 C01Q C01J 111.9(2) . . ?
C01L C01R C01K 119.1(3) . . ?
C00R C01S C015 113.1(2) . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id motoki-stilbene-S
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tsuchiya-t2-r
_database_code_depnum_ccdc_archive 'CCDC 2084827'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_chemical_absolute_configuration sun
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H28
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0786(7)
_cell_length_b                   15.0781(9)
_cell_length_c                   15.4237(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2576.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.9300
_cell_measurement_theta_min      2.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_recrystallization_method toluene/MeOH
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12553
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.114
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0007241000
_diffrn_orient_matrix_UB_12      0.0114765000
_diffrn_orient_matrix_UB_13      0.0445897000
_diffrn_orient_matrix_UB_21      -0.0076034000
_diffrn_orient_matrix_UB_22      -0.0452712000
_diffrn_orient_matrix_UB_23      0.0112429000
_diffrn_orient_matrix_UB_31      0.0635707000
_diffrn_orient_matrix_UB_32      -0.0055685000
_diffrn_orient_matrix_UB_33      0.0008029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.654
_reflns_number_gt                4668
_reflns_number_total             6631
_reflns_odcompleteness_completeness 91.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00S(H00F,H00H), C012(H01A,H01B), C014(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -0.3982(3) -0.5775(2) -0.32770(18) 0.0156(6) Uani 1 1 d . . . . .
C002 C -0.2776(3) -0.75399(19) -0.46645(18) 0.0170(7) Uani 1 1 d . . . . .
C003 C -0.3564(3) -0.6147(2) -0.2476(2) 0.0178(7) Uani 1 1 d . . . . .
C004 C -0.3730(3) -0.92032(19) -0.5653(2) 0.0164(7) Uani 1 1 d . . . . .
C005 C -0.4513(3) -0.6370(2) -0.38926(19) 0.0164(7) Uani 1 1 d . . . . .
C006 C -0.2951(3) -0.8403(2) -0.43008(19) 0.0158(6) Uani 1 1 d . . . . .
C007 C -0.3765(3) -0.4835(2) -0.34341(19) 0.0174(7) Uani 1 1 d . . . . .
C008 C -0.4529(3) -0.9847(2) -0.5999(2) 0.0190(7) Uani 1 1 d . . . . .
C009 C -0.1926(3) -0.6996(2) -0.42956(19) 0.0184(7) Uani 1 1 d . . . . .
H009 H -0.165618 -0.650212 -0.460011 0.022 Uiso 1 1 calc R . . . .
C00A C -0.3608(3) -0.91212(19) -0.47204(19) 0.0155(7) Uani 1 1 d . . . . .
C00B C -0.4101(3) -0.9805(2) -0.4205(2) 0.0187(7) Uani 1 1 d . . . . .
C00C C -0.4697(3) -0.7471(2) -0.27521(19) 0.0192(7) Uani 1 1 d . . . . .
H00C H -0.507352 -0.797840 -0.254158 0.023 Uiso 1 1 calc R . . . .
C00D C -0.2469(3) -0.4797(2) -0.2144(2) 0.0223(7) Uani 1 1 d . . . . .
H00D H -0.192672 -0.449235 -0.179272 0.027 Uiso 1 1 calc R . . . .
C00E C -0.4986(3) -0.7151(2) -0.3582(2) 0.0183(7) Uani 1 1 d . . . . .
H00E H -0.551086 -0.747490 -0.392940 0.022 Uiso 1 1 calc R . . . .
C00F C -0.4314(3) -0.6283(2) -0.48697(19) 0.0205(7) Uani 1 1 d . . . . .
H00A H -0.381263 -0.576826 -0.498194 0.025 Uiso 1 1 calc R . . . .
H00B H -0.508587 -0.618770 -0.515117 0.025 Uiso 1 1 calc R . . . .
C00G C -0.3803(3) -0.9857(2) -0.3311(2) 0.0222(7) Uani 1 1 d . . . . .
H00G H -0.414498 -1.029982 -0.297063 0.027 Uiso 1 1 calc R . . . .
C00H C -0.3858(3) -0.7035(2) -0.22498(19) 0.0176(7) Uani 1 1 d . . . . .
C00I C -0.2568(3) -0.85309(19) -0.3420(2) 0.0174(7) Uani 1 1 d . . . . .
C00J C -0.3034(3) -0.8720(2) -0.6254(2) 0.0197(7) Uani 1 1 d . . . . .
H00J H -0.244278 -0.833565 -0.604895 0.024 Uiso 1 1 calc R . . . .
C00K C -0.1881(3) -0.7873(2) -0.29877(19) 0.0180(7) Uani 1 1 d . . . . .
C00L C -0.4529(3) -0.2989(2) -0.4987(2) 0.0228(7) Uani 1 1 d . . . . .
H00L H -0.421452 -0.244300 -0.515345 0.027 Uiso 1 1 calc R . . . .
C00M C -0.3029(3) -0.9271(2) -0.29455(19) 0.0210(7) Uani 1 1 d . . . . .
H00M H -0.279080 -0.935254 -0.237269 0.025 Uiso 1 1 calc R . . . .
C00N C -0.5501(3) -0.4600(2) -0.4474(2) 0.0200(7) Uani 1 1 d . . . . .
H00N H -0.585946 -0.512522 -0.429112 0.024 Uiso 1 1 calc R . . . .
C00O C -0.3970(3) -0.3466(2) -0.4302(2) 0.0198(7) Uani 1 1 d . . . . .
C00P C -0.2797(3) -0.5629(2) -0.19307(19) 0.0216(7) Uani 1 1 d . . . . .
H00P H -0.251660 -0.587337 -0.141482 0.026 Uiso 1 1 calc R . . . .
C00Q C -0.2940(3) -0.4376(2) -0.28990(19) 0.0191(7) Uani 1 1 d . . . . .
C00R C -0.1453(3) -0.7171(2) -0.3465(2) 0.0209(7) Uani 1 1 d . . . . .
H00R H -0.084922 -0.680998 -0.323882 0.025 Uiso 1 1 calc R . . . .
C00S C -0.3698(3) -0.71223(19) -0.52723(18) 0.0184(7) Uani 1 1 d . . . . .
H00F H -0.431363 -0.755728 -0.541058 0.022 Uiso 1 1 calc R . . . .
H00H H -0.330038 -0.695612 -0.580853 0.022 Uiso 1 1 calc R . . . .
C00T C -0.4404(3) -0.4323(2) -0.40819(19) 0.0185(7) Uani 1 1 d . . . . .
C00U C -0.3042(3) -0.3072(2) -0.3805(2) 0.0236(8) Uani 1 1 d . . . . .
H00U H -0.274521 -0.251731 -0.396071 0.028 Uiso 1 1 calc R . . . .
C00V C -0.4862(3) -1.0462(2) -0.4580(2) 0.0227(7) Uani 1 1 d . . . . .
H00V H -0.519198 -1.089977 -0.422774 0.027 Uiso 1 1 calc R . . . .
C00W C -0.5116(3) -1.0462(2) -0.5433(2) 0.0229(8) Uani 1 1 d . . . . .
H00W H -0.567417 -1.086317 -0.565516 0.028 Uiso 1 1 calc R . . . .
C00X C -0.6044(3) -0.4113(2) -0.5114(2) 0.0220(7) Uani 1 1 d . . . . .
H00X H -0.676515 -0.430776 -0.535707 0.026 Uiso 1 1 calc R . . . .
C00Y C -0.4705(3) -0.9909(2) -0.6902(2) 0.0222(7) Uani 1 1 d . . . . .
H00Y H -0.526287 -1.031270 -0.712048 0.027 Uiso 1 1 calc R . . . .
C00Z C -0.3200(3) -0.8800(2) -0.7128(2) 0.0246(8) Uani 1 1 d . . . . .
H00Z H -0.273225 -0.846322 -0.750577 0.030 Uiso 1 1 calc R . . . .
C010 C -0.2580(3) -0.3494(2) -0.3105(2) 0.0238(8) Uani 1 1 d . . . . .
H010 H -0.202240 -0.320483 -0.275391 0.029 Uiso 1 1 calc R . . . .
C011 C -0.5515(3) -0.3317(2) -0.5406(2) 0.0263(8) Uani 1 1 d . . . . .
H011 H -0.583634 -0.301766 -0.587987 0.032 Uiso 1 1 calc R . . . .
C012 C -0.3115(3) -0.7565(2) -0.16126(19) 0.0230(7) Uani 1 1 d . . . . .
H01A H -0.354233 -0.810474 -0.146318 0.028 Uiso 1 1 calc R . . . .
H01B H -0.300459 -0.722221 -0.108605 0.028 Uiso 1 1 calc R . . . .
C013 C -0.4068(3) -0.9384(2) -0.7463(2) 0.0249(8) Uani 1 1 d . . . . .
H013 H -0.420917 -0.941371 -0.805677 0.030 Uiso 1 1 calc R . . . .
C014 C -0.1842(3) -0.7808(2) -0.20052(19) 0.0220(7) Uani 1 1 d . . . . .
H01C H -0.126050 -0.735827 -0.183794 0.026 Uiso 1 1 calc R . . . .
H01D H -0.157600 -0.836989 -0.176704 0.026 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C003 1.433(4) . ?
C001 C005 1.432(4) . ?
C001 C007 1.458(4) . ?
C002 C006 1.430(4) . ?
C002 C009 1.372(4) . ?
C002 C00S 1.522(4) . ?
C003 C00H 1.422(4) . ?
C003 C00P 1.428(4) . ?
C004 C008 1.418(4) . ?
C004 C00A 1.450(4) . ?
C004 C00J 1.408(4) . ?
C005 C00E 1.376(4) . ?
C005 C00F 1.529(4) . ?
C006 C00A 1.457(4) . ?
C006 C00I 1.436(4) . ?
C007 C00Q 1.413(4) . ?
C007 C00T 1.447(4) . ?
C008 C00W 1.430(4) . ?
C008 C00Y 1.411(4) . ?
C009 C00R 1.409(4) . ?
C00A C00B 1.412(4) . ?
C00B C00G 1.420(4) . ?
C00B C00V 1.424(4) . ?
C00C C00E 1.404(4) . ?
C00C C00H 1.377(4) . ?
C00D C00P 1.348(4) . ?
C00D C00Q 1.425(4) . ?
C00F C00S 1.566(4) . ?
C00G C00M 1.354(4) . ?
C00H C012 1.510(4) . ?
C00I C00K 1.417(4) . ?
C00I C00M 1.429(4) . ?
C00J C00Z 1.367(4) . ?
C00K C00R 1.374(4) . ?
C00K C014 1.519(4) . ?
C00L C00O 1.420(4) . ?
C00L C011 1.362(4) . ?
C00N C00T 1.420(4) . ?
C00N C00X 1.370(4) . ?
C00O C00T 1.420(4) . ?
C00O C00U 1.414(4) . ?
C00Q C010 1.424(4) . ?
C00U C010 1.354(4) . ?
C00V C00W 1.345(4) . ?
C00X C011 1.410(5) . ?
C00Y C013 1.369(4) . ?
C00Z C013 1.403(5) . ?
C012 C014 1.578(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 C001 C007 118.1(3) . . ?
C005 C001 C003 117.3(3) . . ?
C005 C001 C007 124.5(3) . . ?
C006 C002 C00S 121.8(3) . . ?
C009 C002 C006 118.3(3) . . ?
C009 C002 C00S 117.9(3) . . ?
C00H C003 C001 120.4(3) . . ?
C00H C003 C00P 120.4(3) . . ?
C00P C003 C001 119.1(3) . . ?
C008 C004 C00A 119.3(3) . . ?
C00J C004 C008 116.7(3) . . ?
C00J C004 C00A 123.9(3) . . ?
C001 C005 C00F 122.8(3) . . ?
C00E C005 C001 117.5(3) . . ?
C00E C005 C00F 118.2(3) . . ?
C002 C006 C00A 124.8(3) . . ?
C002 C006 C00I 117.0(3) . . ?
C00I C006 C00A 117.9(3) . . ?
C00Q C007 C001 119.1(3) . . ?
C00Q C007 C00T 117.3(3) . . ?
C00T C007 C001 123.6(3) . . ?
C004 C008 C00W 119.9(3) . . ?
C00Y C008 C004 120.2(3) . . ?
C00Y C008 C00W 119.8(3) . . ?
C002 C009 C00R 121.4(3) . . ?
C004 C00A C006 123.4(3) . . ?
C00B C00A C004 117.4(3) . . ?
C00B C00A C006 119.1(3) . . ?
C00A C00B C00G 119.8(3) . . ?
C00A C00B C00V 120.5(3) . . ?
C00G C00B C00V 119.6(3) . . ?
C00H C00C C00E 120.2(3) . . ?
C00P C00D C00Q 121.0(3) . . ?
C005 C00E C00C 121.7(3) . . ?
C005 C00F C00S 112.6(2) . . ?
C00M C00G C00B 121.0(3) . . ?
C003 C00H C012 122.2(3) . . ?
C00C C00H C003 117.8(3) . . ?
C00C C00H C012 118.8(3) . . ?
C00K C00I C006 120.7(3) . . ?
C00K C00I C00M 119.8(3) . . ?
C00M C00I C006 119.0(3) . . ?
C00Z C00J C004 122.0(3) . . ?
C00I C00K C014 122.0(3) . . ?
C00R C00K C00I 118.2(3) . . ?
C00R C00K C014 118.3(3) . . ?
C011 C00L C00O 121.2(3) . . ?
C00G C00M C00I 121.5(3) . . ?
C00X C00N C00T 121.7(3) . . ?
C00L C00O C00T 119.4(3) . . ?
C00U C00O C00L 120.5(3) . . ?
C00U C00O C00T 119.9(3) . . ?
C00D C00P C003 121.7(3) . . ?
C007 C00Q C00D 119.7(3) . . ?
C007 C00Q C010 120.5(3) . . ?
C010 C00Q C00D 119.7(3) . . ?
C00K C00R C009 120.2(3) . . ?
C002 C00S C00F 112.5(2) . . ?
C00N C00T C007 123.8(3) . . ?
C00N C00T C00O 117.1(3) . . ?
C00O C00T C007 119.0(3) . . ?
C010 C00U C00O 120.6(3) . . ?
C00W C00V C00B 121.5(3) . . ?
C00V C00W C008 120.1(3) . . ?
C00N C00X C011 120.2(3) . . ?
C013 C00Y C008 121.0(3) . . ?
C00J C00Z C013 120.7(3) . . ?
C00U C010 C00Q 120.7(3) . . ?
C00L C011 C00X 119.4(3) . . ?
C00H C012 C014 111.1(2) . . ?
C00Y C013 C00Z 119.0(3) . . ?
C00K C014 C012 111.9(2) . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id T2-R
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200131-t1-r
_database_code_depnum_ccdc_archive 'CCDC 2084828'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24'
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.51
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H24
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.2667(12)
_cell_length_b                   12.9527(18)
_cell_length_c                   9.9631(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.109(15)
_cell_angle_gamma                90
_cell_volume                     1043.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.8170
_cell_measurement_theta_min      2.1010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method CH2Cl2/MeOH
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.1459
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5071
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.056
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210115000
_diffrn_orient_matrix_UB_12      -0.0057469000
_diffrn_orient_matrix_UB_13      -0.0723521000
_diffrn_orient_matrix_UB_21      0.0024286000
_diffrn_orient_matrix_UB_22      -0.0544720000
_diffrn_orient_matrix_UB_23      0.0075666000
_diffrn_orient_matrix_UB_31      -0.0851881000
_diffrn_orient_matrix_UB_32      -0.0002130000
_diffrn_orient_matrix_UB_33      0.0023058000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_full    0.694
_reflns_Friedel_fraction_max     0.476
_reflns_number_gt                2719
_reflns_number_total             4589
_reflns_odcompleteness_completeness 87.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00O(H00D,H00F), C00U(H00G,H00H), C00V(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C001(H001), C004(H004), C006(H006), C007(H007), C009(H009), C00B(H00B),
 C00E(H00E), C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.1972(6) 0.5767(4) 0.4738(5) 0.0164(11) Uani 1 1 d . . . . .
H001 H 0.241722 0.610688 0.407704 0.020 Uiso 1 1 calc R . . . .
C002 C 0.2547(6) 0.6001(4) 0.6094(5) 0.0141(11) Uani 1 1 d . . . . .
C003 C 0.4925(6) 0.4430(4) 0.3079(5) 0.0179(12) Uani 1 1 d . . . . .
C004 C 0.6337(6) 0.5037(4) 0.3082(5) 0.0199(12) Uani 1 1 d . . . . .
H004 H 0.702068 0.521207 0.391630 0.024 Uiso 1 1 calc R . . . .
C005 C 0.4425(6) 0.4117(4) 0.4336(5) 0.0164(11) Uani 1 1 d . . . . .
C006 C 0.0738(6) 0.5030(4) 0.4322(5) 0.0174(12) Uani 1 1 d . . . . .
H006 H 0.032948 0.491615 0.339062 0.021 Uiso 1 1 calc R . . . .
C007 C 0.2302(6) 0.3006(4) 0.2917(6) 0.0208(13) Uani 1 1 d . . . . .
H007 H 0.146723 0.251658 0.285691 0.025 Uiso 1 1 calc R . . . .
C008 C 0.1559(6) 0.5686(4) 0.7041(5) 0.0170(12) Uani 1 1 d . . . . .
C009 C 0.2675(6) 0.3378(4) 0.1753(6) 0.0240(13) Uani 1 1 d . . . . .
H009 H 0.205776 0.316359 0.090910 0.029 Uiso 1 1 calc R . . . .
C00A C 0.0399(6) 0.4863(4) 0.6630(6) 0.0183(12) Uani 1 1 d . . . . .
C00B C 0.2573(6) 0.7056(4) 0.8807(5) 0.0177(12) Uani 1 1 d . . . . .
H00B H 0.304306 0.741460 0.817580 0.021 Uiso 1 1 calc R . . . .
C00C C 0.0875(6) 0.5661(4) 0.9351(6) 0.0222(13) Uani 1 1 d . . . . .
C00D C 0.1699(6) 0.6128(4) 0.8403(5) 0.0177(12) Uani 1 1 d . . . . .
C00E C 0.3584(6) 0.3310(4) 0.6693(6) 0.0189(12) Uani 1 1 d . . . . .
H00E H 0.343668 0.297522 0.748412 0.023 Uiso 1 1 calc R . . . .
C00F C 0.0118(6) 0.4472(4) 0.5275(6) 0.0195(12) Uani 1 1 d . . . . .
C00G C 0.4009(6) 0.4098(4) 0.1792(5) 0.0201(12) Uani 1 1 d . . . . .
C00H C 0.5516(6) 0.5737(4) 0.5789(5) 0.0194(12) Uani 1 1 d . . . . .
H00A H 0.546379 0.603303 0.488608 0.023 Uiso 1 1 calc R . . . .
H00C H 0.664581 0.580045 0.630394 0.023 Uiso 1 1 calc R . . . .
C00I C 0.3168(6) 0.3350(4) 0.4251(6) 0.0174(12) Uani 1 1 d . . . . .
C00J C 0.5047(6) 0.4595(4) 0.5638(5) 0.0168(11) Uani 1 1 d . . . . .
C00K C 0.6731(7) 0.5377(4) 0.1885(6) 0.0247(13) Uani 1 1 d . . . . .
H00K H 0.766262 0.578622 0.191973 0.030 Uiso 1 1 calc R . . . .
C00L C 0.4764(6) 0.4095(4) 0.6793(5) 0.0164(12) Uani 1 1 d . . . . .
H00L H 0.537013 0.428373 0.765295 0.020 Uiso 1 1 calc R . . . .
C00M C 0.4422(7) 0.4457(4) 0.0570(6) 0.0242(13) Uani 1 1 d . . . . .
H00M H 0.379777 0.424986 -0.027446 0.029 Uiso 1 1 calc R . . . .
C00N C 0.2638(6) 0.3025(4) 0.5443(6) 0.0201(13) Uani 1 1 d . . . . .
C00O C 0.4331(6) 0.6355(4) 0.6543(5) 0.0183(12) Uani 1 1 d . . . . .
H00D H 0.468875 0.625992 0.752658 0.022 Uiso 1 1 calc R . . . .
H00F H 0.440208 0.708500 0.634744 0.022 Uiso 1 1 calc R . . . .
C00P C -0.0398(6) 0.4418(4) 0.7645(6) 0.0245(13) Uani 1 1 d . . . . .
H00P H -0.110496 0.385950 0.740315 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.1076(7) 0.6075(4) 1.0688(6) 0.0299(15) Uani 1 1 d . . . . .
H00Q H 0.055700 0.575454 1.131894 0.036 Uiso 1 1 calc R . . . .
C00R C -0.0149(6) 0.4788(4) 0.8937(6) 0.0257(14) Uani 1 1 d . . . . .
H00R H -0.065944 0.446455 0.957109 0.031 Uiso 1 1 calc R . . . .
C00S C 0.5746(7) 0.5113(4) 0.0622(5) 0.0257(14) Uani 1 1 d . . . . .
H00S H 0.598047 0.537748 -0.018411 0.031 Uiso 1 1 calc R . . . .
C00T C 0.2737(7) 0.7433(4) 1.0117(6) 0.0281(14) Uani 1 1 d . . . . .
H00T H 0.334534 0.803272 1.036587 0.034 Uiso 1 1 calc R . . . .
C00U C -0.0473(6) 0.3374(4) 0.4896(6) 0.0239(13) Uani 1 1 d . . . . .
H00G H -0.084020 0.332222 0.390720 0.029 Uiso 1 1 calc R . . . .
H00H H -0.140694 0.321756 0.530925 0.029 Uiso 1 1 calc R . . . .
C00V C 0.0941(6) 0.2571(4) 0.5398(6) 0.0249(13) Uani 1 1 d . . . . .
H00I H 0.087682 0.233132 0.630789 0.030 Uiso 1 1 calc R . . . .
H00J H 0.078023 0.198053 0.478643 0.030 Uiso 1 1 calc R . . . .
C00W C 0.2012(7) 0.6935(4) 1.1076(6) 0.0321(15) Uani 1 1 d . . . . .
H00W H 0.216112 0.718409 1.196888 0.038 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C002 1.369(7) . ?
C001 C006 1.395(7) . ?
C002 C008 1.431(7) . ?
C002 C00O 1.520(6) . ?
C003 C004 1.406(7) . ?
C003 C005 1.456(7) . ?
C003 C00G 1.412(7) . ?
C004 C00K 1.373(7) . ?
C005 C00I 1.428(7) . ?
C005 C00J 1.432(7) . ?
C006 C00F 1.375(7) . ?
C007 C009 1.349(7) . ?
C007 C00I 1.442(7) . ?
C008 C00A 1.435(7) . ?
C008 C00D 1.455(7) . ?
C009 C00G 1.439(7) . ?
C00A C00F 1.415(7) . ?
C00A C00P 1.438(7) . ?
C00B C00D 1.416(7) . ?
C00B C00T 1.373(7) . ?
C00C C00D 1.411(7) . ?
C00C C00Q 1.414(7) . ?
C00C C00R 1.420(8) . ?
C00E C00L 1.398(7) . ?
C00E C00N 1.374(7) . ?
C00F C00U 1.525(7) . ?
C00G C00M 1.411(7) . ?
C00H C00J 1.529(7) . ?
C00H C00O 1.573(7) . ?
C00I C00N 1.413(7) . ?
C00J C00L 1.383(7) . ?
C00K C00S 1.391(7) . ?
C00M C00S 1.378(8) . ?
C00N C00V 1.513(7) . ?
C00P C00R 1.348(7) . ?
C00Q C00W 1.365(8) . ?
C00T C00W 1.389(8) . ?
C00U C00V 1.566(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C002 C001 C006 121.7(5) . . ?
C001 C002 C008 117.4(5) . . ?
C001 C002 C00O 118.1(5) . . ?
C008 C002 C00O 123.0(5) . . ?
C004 C003 C005 122.6(5) . . ?
C004 C003 C00G 117.3(5) . . ?
C00G C003 C005 120.1(5) . . ?
C00K C004 C003 121.7(5) . . ?
C00I C005 C003 118.5(5) . . ?
C00I C005 C00J 118.2(5) . . ?
C00J C005 C003 123.1(5) . . ?
C00F C006 C001 120.6(5) . . ?
C009 C007 C00I 121.6(5) . . ?
C002 C008 C00A 117.6(5) . . ?
C002 C008 C00D 123.9(5) . . ?
C00A C008 C00D 118.4(4) . . ?
C007 C009 C00G 121.3(5) . . ?
C008 C00A C00P 118.3(5) . . ?
C00F C00A C008 120.3(5) . . ?
C00F C00A C00P 121.3(5) . . ?
C00T C00B C00D 121.0(5) . . ?
C00D C00C C00Q 119.3(5) . . ?
C00D C00C C00R 119.3(5) . . ?
C00Q C00C C00R 121.4(5) . . ?
C00B C00D C008 122.3(5) . . ?
C00C C00D C008 120.0(5) . . ?
C00C C00D C00B 117.6(5) . . ?
C00N C00E C00L 121.1(5) . . ?
C006 C00F C00A 117.4(5) . . ?
C006 C00F C00U 117.8(5) . . ?
C00A C00F C00U 123.4(5) . . ?
C003 C00G C009 119.0(5) . . ?
C00M C00G C003 120.2(5) . . ?
C00M C00G C009 120.9(5) . . ?
C00J C00H C00O 111.6(4) . . ?
C005 C00I C007 118.9(5) . . ?
C00N C00I C005 120.5(5) . . ?
C00N C00I C007 120.1(5) . . ?
C005 C00J C00H 122.9(5) . . ?
C00L C00J C005 117.4(5) . . ?
C00L C00J C00H 117.1(5) . . ?
C004 C00K C00S 120.5(5) . . ?
C00J C00L C00E 121.2(5) . . ?
C00S C00M C00G 120.4(5) . . ?
C00E C00N C00I 117.6(5) . . ?
C00E C00N C00V 118.6(5) . . ?
C00I C00N C00V 122.6(5) . . ?
C002 C00O C00H 111.7(4) . . ?
C00R C00P C00A 121.9(5) . . ?
C00W C00Q C00C 121.6(5) . . ?
C00P C00R C00C 121.5(5) . . ?
C00M C00S C00K 119.6(5) . . ?
C00B C00T C00W 121.2(6) . . ?
C00F C00U C00V 111.2(4) . . ?
C00N C00V C00U 112.1(4) . . ?
C00Q C00W C00T 119.0(6) . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id motoki-T1-R
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20191121maeda-ms
_database_code_depnum_ccdc_archive 'CCDC 2084826'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Br O4'
_chemical_formula_sum            'C26 H27 Br O4'
_chemical_formula_weight         483.38
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H27O4Br
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1381(3)
_cell_length_b                   7.2746(2)
_cell_length_c                   16.3470(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.457(3)
_cell_angle_gamma                90
_cell_volume                     1086.33(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1720
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10203
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.160
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    0.50    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    0.50    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0541726000
_diffrn_orient_matrix_UB_12      0.0274762000
_diffrn_orient_matrix_UB_13      0.0278217000
_diffrn_orient_matrix_UB_21      0.0550960000
_diffrn_orient_matrix_UB_22      0.0141311000
_diffrn_orient_matrix_UB_23      0.0307193000
_diffrn_orient_matrix_UB_31      0.0076834000
_diffrn_orient_matrix_UB_32      0.0924250000
_diffrn_orient_matrix_UB_33      -0.0129635000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                5699
_reflns_number_total             6149
_reflns_odcompleteness_completeness 91.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.09
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_coef       .
_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     283
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+0.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00J(H00D,H00E), C00L(H00H,H00I), C00N(H00N,H00O), C00S(H00T,
 H00U), C00U(H00V,H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00K(H00K), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00M(H00J,H00L,H00M), C00R(H00P,H00R,H00S), C00V(H00X,H00Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.75407(3) 0.62819(5) 1.05294(2) 0.02444(10) Uani 1 1 d . . . . .
O002 O 0.6014(2) 0.4221(3) 0.72702(13) 0.0173(5) Uani 1 1 d . . . . .
O003 O 0.6974(3) 0.2745(4) 0.61920(16) 0.0280(6) Uani 1 1 d . . . . .
O004 O 0.4550(3) 0.3338(4) 0.52618(14) 0.0202(5) Uani 1 1 d . . . . .
O005 O 0.2883(4) 0.2639(5) 0.42830(17) 0.0403(7) Uani 1 1 d . . . . .
C006 C 0.5942(3) 0.6759(4) 0.90173(19) 0.0157(6) Uani 1 1 d . . . . .
C007 C 0.7386(3) 0.4408(4) 0.76818(19) 0.0150(6) Uani 1 1 d . . . . .
C008 C 0.7166(4) 0.7341(5) 0.94790(18) 0.0165(6) Uani 1 1 d . . . . .
C009 C 0.8412(3) 0.5572(4) 0.7353(2) 0.0159(6) Uani 1 1 d . . . . .
H009 H 0.828859 0.600594 0.682027 0.019 Uiso 1 1 calc R . . . .
C00A C 0.3213(4) 0.2457(5) 0.6402(2) 0.0155(6) Uani 1 1 d . . . . .
C00B C 0.8223(4) 0.8485(4) 0.9167(2) 0.0180(6) Uani 1 1 d . . . . .
H00B H 0.902541 0.883599 0.949119 0.022 Uiso 1 1 calc R . . . .
C00C C 0.7490(4) 0.3743(4) 0.8476(2) 0.0146(6) Uani 1 1 d . . . . .
C00D C 0.5972(3) 0.3495(4) 0.65033(19) 0.0153(6) Uani 1 1 d . . . . .
C00E C 0.9636(3) 0.6089(5) 0.78264(18) 0.0176(6) Uani 1 1 d . . . . .
C00F C 0.8867(4) 0.3955(5) 0.8863(2) 0.0185(6) Uani 1 1 d . . . . .
H00F H 0.907941 0.330350 0.934078 0.022 Uiso 1 1 calc R . . . .
C00G C 0.5674(3) 0.7739(5) 0.82933(19) 0.0175(6) Uani 1 1 d . . . . .
H00G H 0.476861 0.762508 0.802564 0.021 Uiso 1 1 calc R . . . .
C00H C 0.5174(4) 0.4962(5) 0.9168(2) 0.0197(7) Uani 1 1 d . . . . .
H00A H 0.427859 0.491851 0.883695 0.024 Uiso 1 1 calc R . . . .
H00C H 0.490948 0.489779 0.973786 0.024 Uiso 1 1 calc R . . . .
C00I C 0.8080(4) 0.9107(5) 0.8367(2) 0.0179(6) Uani 1 1 d . . . . .
C00J C 0.6157(4) 0.3235(5) 0.8957(2) 0.0194(6) Uani 1 1 d . . . . .
H00D H 0.647272 0.263883 0.946179 0.023 Uiso 1 1 calc R . . . .
H00E H 0.557141 0.236064 0.864243 0.023 Uiso 1 1 calc R . . . .
C00K C 0.6733(4) 0.8883(5) 0.7962(2) 0.0200(6) Uani 1 1 d . . . . .
H00K H 0.653865 0.949449 0.747167 0.024 Uiso 1 1 calc R . . . .
C00L C 0.3782(4) 0.5680(4) 0.6173(2) 0.0184(6) Uani 1 1 d . . . . .
H00H H 0.428167 0.654110 0.582332 0.022 Uiso 1 1 calc R . . . .
H00I H 0.379732 0.614490 0.672894 0.022 Uiso 1 1 calc R . . . .
C00M C 0.2680(4) 0.2800(6) 0.7263(2) 0.0242(7) Uani 1 1 d . . . . .
H00J H 0.343833 0.247520 0.765380 0.036 Uiso 1 1 calc GR . . . .
H00L H 0.182787 0.206469 0.735456 0.036 Uiso 1 1 calc GR . . . .
H00M H 0.243912 0.407633 0.732305 0.036 Uiso 1 1 calc GR . . . .
C00N C 0.2198(4) 0.5308(5) 0.5856(2) 0.0225(7) Uani 1 1 d . . . . .
H00N H 0.199038 0.597259 0.535142 0.027 Uiso 1 1 calc R . . . .
H00O H 0.149133 0.566602 0.625914 0.027 Uiso 1 1 calc R . . . .
C00O C 0.4459(3) 0.3754(4) 0.61289(18) 0.0130(5) Uani 1 1 d . . . . .
C00P C 0.2162(4) 0.3199(5) 0.5709(2) 0.0189(6) Uani 1 1 d . . . . .
C00Q C 0.9918(3) 0.5114(5) 0.8548(2) 0.0187(6) Uani 1 1 d . . . . .
H00Q H 1.081854 0.524197 0.882065 0.022 Uiso 1 1 calc R . . . .
C00R C 0.3578(5) 0.0422(5) 0.6302(3) 0.0265(9) Uani 1 1 d . . . . .
H00P H 0.426815 0.005671 0.672425 0.040 Uiso 1 1 calc GR . . . .
H00R H 0.399480 0.022415 0.577655 0.040 Uiso 1 1 calc GR . . . .
H00S H 0.270060 -0.029381 0.634422 0.040 Uiso 1 1 calc GR . . . .
C00S C 0.9428(4) 0.9625(5) 0.7896(2) 0.0238(7) Uani 1 1 d . . . . .
H00T H 1.002517 1.045600 0.822678 0.029 Uiso 1 1 calc R . . . .
H00U H 0.912415 1.027421 0.740214 0.029 Uiso 1 1 calc R . . . .
C00T C 0.3156(4) 0.2985(5) 0.4991(2) 0.0239(7) Uani 1 1 d . . . . .
C00U C 1.0384(4) 0.7905(5) 0.7654(3) 0.0272(8) Uani 1 1 d . . . . .
H00V H 1.059292 0.797370 0.707632 0.033 Uiso 1 1 calc R . . . .
H00W H 1.131013 0.794978 0.795758 0.033 Uiso 1 1 calc R . . . .
C00V C 0.0663(4) 0.2355(6) 0.5595(3) 0.0343(9) Uani 1 1 d . . . . .
H00X H 0.075912 0.105984 0.549823 0.051 Uiso 1 1 calc GR . . . .
H00Y H 0.016637 0.291813 0.513472 0.051 Uiso 1 1 calc GR . . . .
H H 0.010955 0.255133 0.607838 0.051 Uiso 1 1 calc GR . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C008 1.905(3) . ?
O002 C007 1.414(4) . ?
O002 C00D 1.360(4) . ?
O003 C00D 1.191(4) . ?
O004 C00O 1.454(4) . ?
O004 C00T 1.362(4) . ?
O005 C00T 1.205(4) . ?
C006 C008 1.399(4) . ?
C006 C00G 1.398(4) . ?
C006 C00H 1.507(4) . ?
C007 C009 1.382(4) . ?
C007 C00C 1.386(4) . ?
C008 C00B 1.382(5) . ?
C009 C00E 1.395(4) . ?
C00A C00M 1.521(5) . ?
C00A C00O 1.552(4) . ?
C00A C00P 1.563(5) . ?
C00A C00R 1.527(5) . ?
C00B C00I 1.386(5) . ?
C00C C00F 1.402(4) . ?
C00C C00J 1.512(5) . ?
C00D C00O 1.510(4) . ?
C00E C00Q 1.395(5) . ?
C00E C00U 1.517(5) . ?
C00F C00Q 1.387(5) . ?
C00G C00K 1.396(5) . ?
C00H C00J 1.588(5) . ?
C00I C00K 1.392(5) . ?
C00I C00S 1.516(5) . ?
C00L C00N 1.549(5) . ?
C00L C00O 1.534(4) . ?
C00N C00P 1.553(5) . ?
C00P C00T 1.510(5) . ?
C00P C00V 1.508(5) . ?
C00S C00U 1.582(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O002 C007 118.7(2) . . ?
C00T O004 C00O 106.2(2) . . ?
C008 C006 C00H 122.9(3) . . ?
C00G C006 C008 115.0(3) . . ?
C00G C006 C00H 120.5(3) . . ?
C009 C007 O002 118.4(3) . . ?
C009 C007 C00C 123.2(3) . . ?
C00C C007 O002 116.8(3) . . ?
C006 C008 Br01 119.1(2) . . ?
C00B C008 Br01 117.7(2) . . ?
C00B C008 C006 122.6(3) . . ?
C007 C009 C00E 119.4(3) . . ?
C00M C00A C00O 114.9(3) . . ?
C00M C00A C00P 114.1(3) . . ?
C00M C00A C00R 109.5(3) . . ?
C00O C00A C00P 91.4(3) . . ?
C00R C00A C00O 113.3(3) . . ?
C00R C00A C00P 112.9(3) . . ?
C008 C00B C00I 119.7(3) . . ?
C007 C00C C00F 115.1(3) . . ?
C007 C00C C00J 122.4(3) . . ?
C00F C00C C00J 121.2(3) . . ?
O002 C00D C00O 109.2(3) . . ?
O003 C00D O002 124.6(3) . . ?
O003 C00D C00O 126.2(3) . . ?
C009 C00E C00Q 117.4(3) . . ?
C009 C00E C00U 119.4(3) . . ?
C00Q C00E C00U 121.6(3) . . ?
C00Q C00F C00C 121.4(3) . . ?
C00K C00G C006 121.6(3) . . ?
C006 C00H C00J 112.5(3) . . ?
C00B C00I C00K 118.1(3) . . ?
C00B C00I C00S 120.1(3) . . ?
C00K C00I C00S 120.5(3) . . ?
C00C C00J C00H 112.8(3) . . ?
C00I C00K C00G 119.9(3) . . ?
C00O C00L C00N 101.5(2) . . ?
C00L C00N C00P 103.9(3) . . ?
O004 C00O C00A 102.4(2) . . ?
O004 C00O C00D 107.1(2) . . ?
O004 C00O C00L 105.6(2) . . ?
C00D C00O C00A 118.6(3) . . ?
C00D C00O C00L 117.5(3) . . ?
C00L C00O C00A 104.0(2) . . ?
C00N C00P C00A 102.7(3) . . ?
C00T C00P C00A 99.0(3) . . ?
C00T C00P C00N 102.2(3) . . ?
C00V C00P C00A 119.3(3) . . ?
C00V C00P C00N 115.9(3) . . ?
C00V C00P C00T 115.1(3) . . ?
C00F C00Q C00E 120.5(3) . . ?
C00I C00S C00U 113.0(3) . . ?
O004 C00T C00P 107.7(3) . . ?
O005 C00T O004 121.4(3) . . ?
O005 C00T C00P 130.8(3) . . ?
C00E C00U C00S 112.8(3) . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id '20191121maeda mS'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210529-t2'
_database_code_depnum_ccdc_archive 'CCDC 2087318'
loop_
_audit_author_name
_audit_author_address
'Ryo Inoue'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32'
_chemical_formula_sum            'C40 H32'
_chemical_formula_weight         512.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H32
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3890(2)
_cell_length_b                   21.6023(6)
_cell_length_c                   30.9026(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5600.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27724
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3720
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            109620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50   20.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044644000
_diffrn_orient_matrix_UB_12      0.0244221000
_diffrn_orient_matrix_UB_13      -0.0152970000
_diffrn_orient_matrix_UB_21      -0.0096687000
_diffrn_orient_matrix_UB_22      -0.0216179000
_diffrn_orient_matrix_UB_23      -0.0170732000
_diffrn_orient_matrix_UB_31      -0.0838731000
_diffrn_orient_matrix_UB_32      0.0037982000
_diffrn_orient_matrix_UB_33      0.0011576000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                8550
_reflns_number_total             16867
_reflns_odcompleteness_completeness 95.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.15
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         16867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C014(H01A,H01B), C018(H01C,H01D), C01F(H01N,H01P), C01K(H01F,
 H01H), C01P(H01V,H01X), C01X(H0AA,H), C01Y(H1AA,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C009(H009), C00A(H00C), C00D(H00D),
 C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C015(H015), C019(H019), C01A(H01J), C01C(H01K), C01D(H01M),
 C01E(H01E), C01G(H01G), C01H(H01R), C01I(H01I), C01L(H01L), C01N(H01T),
 C01O(H01O), C01Q(H01Q), C01R(H01Y), C01S(H01S), C01T(H01Z), C01U(H01U),
 C01V(H01), C01W(H01W), C01Z(H2AA), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -1.2293(4) -0.46881(15) -0.27445(10) 0.0432(8) Uani 1 1 d . . . . .
C002 C -0.2523(4) -0.12131(14) -0.60148(9) 0.0407(7) Uani 1 1 d . . . . .
C003 C -0.5238(3) -0.67386(14) -0.40798(9) 0.0385(7) Uani 1 1 d . . . . .
C004 C -0.6772(4) -0.93044(15) -0.44984(10) 0.0440(8) Uani 1 1 d . . . . .
C005 C -0.5530(3) -0.73561(14) -0.41646(9) 0.0390(7) Uani 1 1 d . . . . .
H005 H -0.489569 -0.755927 -0.436644 0.047 Uiso 1 1 calc R . . . .
C006 C -0.1889(4) -0.14572(15) -0.51314(10) 0.0429(8) Uani 1 1 d . . . . .
C007 C -0.3342(4) -0.16898(15) -0.57902(10) 0.0463(8) Uani 1 1 d . . . . .
H007 H -0.410025 -0.192549 -0.593544 0.056 Uiso 1 1 calc R . . . .
C008 C -1.1369(4) -0.48834(16) -0.31099(10) 0.0464(8) Uani 1 1 d . . . . .
H008 H -1.069188 -0.460041 -0.324276 0.056 Uiso 1 1 calc R . . . .
C009 C -0.7732(4) -0.68754(16) -0.48822(9) 0.0449(8) Uani 1 1 d . . . . .
H009 H -0.721143 -0.701552 -0.512919 0.054 Uiso 1 1 calc R . . . .
C00A C -0.0537(4) -0.18553(15) -0.37586(10) 0.0453(8) Uani 1 1 d . . . . .
H00C H 0.003699 -0.155071 -0.390342 0.054 Uiso 1 1 calc R . . . .
C00B C -0.7725(4) -0.73721(15) -0.36616(9) 0.0413(8) Uani 1 1 d . . . . .
C00C C -0.2661(4) -0.26045(14) -0.37512(9) 0.0424(8) Uani 1 1 d . . . . .
C00D C -0.1094(4) -0.09957(15) -0.53476(10) 0.0473(8) Uani 1 1 d . . . . .
H00D H -0.034724 -0.076100 -0.519750 0.057 Uiso 1 1 calc R . . . .
C00E C -0.1783(4) -0.21521(14) -0.39764(10) 0.0426(8) Uani 1 1 d . . . . .
C00F C -0.7208(4) -0.67998(15) -0.35169(9) 0.0438(8) Uani 1 1 d . . . . .
H00F H -0.770443 -0.662084 -0.327860 0.053 Uiso 1 1 calc R . . . .
C00G C -0.7318(4) -0.63097(15) -0.47029(9) 0.0412(8) Uani 1 1 d . . . . .
C00H C -0.2268(4) -0.19664(14) -0.44124(10) 0.0454(8) Uani 1 1 d . . . . .
H00H H -0.322558 -0.212923 -0.451273 0.055 Uiso 1 1 calc R . . . .
C00I C -0.0121(4) -0.19968(16) -0.33350(10) 0.0466(8) Uani 1 1 d . . . . .
C00J C -0.8359(4) -0.60567(15) -0.44018(9) 0.0426(8) Uani 1 1 d . . . . .
H00J H -0.823656 -0.564478 -0.432087 0.051 Uiso 1 1 calc R . . . .
C00K C -0.7010(4) -1.05885(15) -0.46657(11) 0.0476(8) Uani 1 1 d . . . . .
C00L C -0.5973(4) -0.64870(15) -0.37174(9) 0.0437(8) Uani 1 1 d . . . . .
H00L H -0.563416 -0.610743 -0.360929 0.052 Uiso 1 1 calc R . . . .
C00M C -0.1367(4) -0.08630(14) -0.57898(10) 0.0412(7) Uani 1 1 d . . . . .
C00N C -0.6749(4) -0.76884(14) -0.39578(9) 0.0405(7) Uani 1 1 d . . . . .
C00O C -1.3283(4) -0.51337(15) -0.25452(10) 0.0445(8) Uani 1 1 d . . . . .
C00P C -0.6718(4) -0.30646(15) -0.21258(10) 0.0462(8) Uani 1 1 d . . . . .
C00Q C -0.3036(4) -0.18070(15) -0.53656(10) 0.0476(8) Uani 1 1 d . . . . .
H00Q H -0.358863 -0.212224 -0.522583 0.057 Uiso 1 1 calc R . . . .
C00R C -0.9738(3) -0.70289(16) -0.43333(9) 0.0422(8) Uani 1 1 d . . . . .
C00S C -0.7070(4) -0.83393(15) -0.40644(10) 0.0462(8) Uani 1 1 d . . . . .
H00S H -0.764247 -0.856580 -0.386099 0.055 Uiso 1 1 calc R . . . .
C00T C -1.1453(4) -0.54732(15) -0.32693(9) 0.0402(7) Uani 1 1 d . . . . .
C00U C -0.2013(4) -0.28277(14) -0.33664(10) 0.0475(8) Uani 1 1 d . . . . .
H00U H -0.243622 -0.318492 -0.324397 0.057 Uiso 1 1 calc R . . . .
C00V C -0.9591(3) -0.64071(15) -0.42165(9) 0.0420(8) Uani 1 1 d . . . . .
C00W C -0.9444(4) -0.75662(16) -0.35945(9) 0.0490(8) Uani 1 1 d . . . . .
H00A H -0.992347 -0.730805 -0.337311 0.059 Uiso 1 1 calc R . . . .
H00B H -0.947603 -0.799177 -0.349468 0.059 Uiso 1 1 calc R . . . .
C00X C -0.6631(4) -0.86383(15) -0.44197(10) 0.0464(8) Uani 1 1 d . . . . .
H00X H -0.619097 -0.840151 -0.464080 0.056 Uiso 1 1 calc R . . . .
C00Y C -0.8910(4) -0.72311(16) -0.46962(9) 0.0456(8) Uani 1 1 d . . . . .
H00Y H -0.915636 -0.761423 -0.481601 0.055 Uiso 1 1 calc R . . . .
C00Z C -0.2775(4) -0.10934(15) -0.64556(10) 0.0490(8) Uani 1 1 d . . . . .
H00Z H -0.355281 -0.131472 -0.660426 0.059 Uiso 1 1 calc R . . . .
C010 C -0.1496(4) -0.15915(15) -0.46808(10) 0.0484(8) Uani 1 1 d . . . . .
H010 H -0.060424 -0.139190 -0.456912 0.058 Uiso 1 1 calc R . . . .
C011 C -0.6619(4) -0.95271(15) -0.49107(11) 0.0456(8) Uani 1 1 d . . . . .
H011 H -0.642129 -0.925003 -0.513477 0.055 Uiso 1 1 calc R . . . .
C012 C -0.7019(4) -0.97419(16) -0.41604(11) 0.0522(9) Uani 1 1 d . . . . .
H012 H -0.710992 -0.960235 -0.387677 0.063 Uiso 1 1 calc R . . . .
C013 C -0.8397(4) -0.40491(16) -0.17258(11) 0.0511(9) Uani 1 1 d . . . . .
C014 C -1.0431(4) -0.75067(16) -0.40258(10) 0.0485(8) Uani 1 1 d . . . . .
H01A H -1.045804 -0.790589 -0.416932 0.058 Uiso 1 1 calc R . . . .
H01B H -1.151902 -0.739243 -0.395575 0.058 Uiso 1 1 calc R . . . .
C015 C -0.5569(4) -0.24765(16) -0.27508(10) 0.0504(8) Uani 1 1 d . . . . .
H015 H -0.608310 -0.274460 -0.294039 0.061 Uiso 1 1 calc R . . . .
C016 C -0.6752(4) -1.01675(15) -0.50077(10) 0.0439(8) Uani 1 1 d . . . . .
C017 C -0.4601(4) -0.19829(16) -0.29442(10) 0.0474(8) Uani 1 1 d . . . . .
C018 C -0.4441(4) -0.63373(14) -0.44128(10) 0.0435(8) Uani 1 1 d . . . . .
H01C H -0.365711 -0.658201 -0.456786 0.052 Uiso 1 1 calc R . . . .
H01D H -0.388090 -0.600425 -0.426715 0.052 Uiso 1 1 calc R . . . .
C019 C -0.0488(4) -0.04156(14) -0.60197(11) 0.0491(8) Uani 1 1 d . . . . .
H019 H 0.027769 -0.018245 -0.587532 0.059 Uiso 1 1 calc R . . . .
C01A C -0.1901(4) -0.06583(16) -0.66703(11) 0.0541(9) Uani 1 1 d . . . . .
H01J H -0.207810 -0.058762 -0.696330 0.065 Uiso 1 1 calc R . . . .
C01B C -0.4819(4) -0.17971(15) -0.33768(11) 0.0471(8) Uani 1 1 d . . . . .
C01C C -0.4048(4) -0.12611(16) -0.35149(11) 0.0527(9) Uani 1 1 d . . . . .
H01K H -0.436269 -0.107442 -0.377230 0.063 Uiso 1 1 calc R . . . .
C01D C -0.6579(4) -0.31749(16) -0.16899(10) 0.0492(9) Uani 1 1 d . . . . .
H01M H -0.593579 -0.291515 -0.152519 0.059 Uiso 1 1 calc R . . . .
C01E C -1.3365(4) -0.57330(16) -0.27138(11) 0.0516(9) Uani 1 1 d . . . . .
H01E H -1.402859 -0.602352 -0.258402 0.062 Uiso 1 1 calc R . . . .
C01F C -0.4390(4) -0.27561(15) -0.38453(10) 0.0472(8) Uani 1 1 d . . . . .
H01N H -0.468910 -0.312526 -0.368611 0.057 Uiso 1 1 calc R . . . .
H01P H -0.450902 -0.284393 -0.415138 0.057 Uiso 1 1 calc R . . . .
C01G C -0.7126(4) -1.03582(16) -0.42424(11) 0.0535(9) Uani 1 1 d . . . . .
H01G H -0.727893 -1.063219 -0.401404 0.064 Uiso 1 1 calc R . . . .
C01H C -0.0762(4) -0.25347(16) -0.31618(10) 0.0502(9) Uani 1 1 d . . . . .
H01R H -0.034739 -0.269793 -0.290714 0.060 Uiso 1 1 calc R . . . .
C01I C -1.0587(4) -0.61729(17) -0.38602(10) 0.0484(8) Uani 1 1 d . . . . .
H01I H -1.143976 -0.642427 -0.378202 0.058 Uiso 1 1 calc R . . . .
C01J C -0.7377(4) -0.36690(16) -0.14820(11) 0.0479(8) Uani 1 1 d . . . . .
C01K C -0.5659(4) -0.60491(15) -0.47503(10) 0.0472(8) Uani 1 1 d . . . . .
H01F H -0.569710 -0.560393 -0.471041 0.057 Uiso 1 1 calc R . . . .
H01H H -0.527803 -0.612949 -0.504129 0.057 Uiso 1 1 calc R . . . .
C01L C -1.0439(4) -0.56557(16) -0.36363(10) 0.0474(8) Uani 1 1 d . . . . .
H01L H -0.962973 -0.538517 -0.371695 0.057 Uiso 1 1 calc R . . . .
C01M C -0.2321(4) -0.12785(17) -0.28924(11) 0.0528(9) Uani 1 1 d . . . . .
C01N C -0.5780(4) -0.25767(16) -0.23301(11) 0.0507(9) Uani 1 1 d . . . . .
H01T H -0.526910 -0.230301 -0.214384 0.061 Uiso 1 1 calc R . . . .
C01O C -0.7132(4) -1.12263(16) -0.47655(13) 0.0575(9) Uani 1 1 d . . . . .
H01O H -0.729934 -1.151122 -0.454457 0.069 Uiso 1 1 calc R . . . .
C01P C -0.5541(4) -0.22122(16) -0.37174(10) 0.0512(9) Uani 1 1 d . . . . .
H01V H -0.578290 -0.196876 -0.397282 0.061 Uiso 1 1 calc R . . . .
H01X H -0.653265 -0.238308 -0.360899 0.061 Uiso 1 1 calc R . . . .
C01Q C -1.2225(4) -0.40879(17) -0.25746(11) 0.0565(9) Uani 1 1 d . . . . .
H01Q H -1.157783 -0.379288 -0.270545 0.068 Uiso 1 1 calc R . . . .
C01R C -0.0739(5) -0.03186(15) -0.64490(11) 0.0547(9) Uani 1 1 d . . . . .
H01Y H -0.013482 -0.002524 -0.659623 0.066 Uiso 1 1 calc R . . . .
C01S C -1.2491(4) -0.58956(16) -0.30637(10) 0.0479(8) Uani 1 1 d . . . . .
H01S H -1.257552 -0.629618 -0.317157 0.057 Uiso 1 1 calc R . . . .
C01T C -0.3306(4) -0.17233(16) -0.27187(11) 0.0526(9) Uani 1 1 d . . . . .
H01Z H -0.310590 -0.185906 -0.243829 0.063 Uiso 1 1 calc R . . . .
C01U C -0.6630(4) -1.03931(17) -0.54319(11) 0.0575(9) Uani 1 1 d . . . . .
H01U H -0.644347 -1.011836 -0.565808 0.069 Uiso 1 1 calc R . . . .
C01V C -0.7733(4) -0.34557(17) -0.23665(11) 0.0576(10) Uani 1 1 d . . . . .
H01 H -0.785597 -0.339040 -0.266213 0.069 Uiso 1 1 calc R . . . .
C01W C -1.4173(4) -0.49526(19) -0.21719(11) 0.0612(10) Uani 1 1 d . . . . .
H01W H -1.482955 -0.523742 -0.203344 0.073 Uiso 1 1 calc R . . . .
C01X C -0.0620(4) -0.12006(17) -0.27349(11) 0.0597(9) Uani 1 1 d . . . . .
H0AA H -0.052433 -0.137977 -0.244823 0.072 Uiso 1 1 calc R . . . .
H H -0.037964 -0.076264 -0.271237 0.072 Uiso 1 1 calc R . . . .
C01Y C 0.0631(4) -0.15167(17) -0.30452(11) 0.0581(9) Uani 1 1 d . . . . .
H1AA H 0.113100 -0.120141 -0.322278 0.070 Uiso 1 1 calc R . . . .
HA H 0.145654 -0.171103 -0.287240 0.070 Uiso 1 1 calc R . . . .
C01Z C -0.2817(4) -0.10002(16) -0.32746(12) 0.0573(9) Uani 1 1 d . . . . .
H2AA H -0.232620 -0.063910 -0.337000 0.069 Uiso 1 1 calc R . . . .
C020 C -0.8537(4) -0.39287(18) -0.21709(13) 0.0631(10) Uani 1 1 d . . . . .
H020 H -0.919687 -0.417919 -0.233756 0.076 Uiso 1 1 calc R . . . .
C021 C -1.4061(5) -0.4362(2) -0.20185(12) 0.0658(11) Uani 1 1 d . . . . .
H021 H -1.463991 -0.424610 -0.177497 0.079 Uiso 1 1 calc R . . . .
C022 C -1.3092(4) -0.39332(18) -0.22222(13) 0.0649(10) Uani 1 1 d . . . . .
H022 H -1.303608 -0.353165 -0.211481 0.078 Uiso 1 1 calc R . . . .
C023 C -0.6780(5) -1.10085(18) -0.55174(13) 0.0666(11) Uani 1 1 d . . . . .
H023 H -0.673098 -1.115130 -0.580102 0.080 Uiso 1 1 calc R . . . .
C024 C -0.7155(4) -0.38067(18) -0.10405(12) 0.0593(10) Uani 1 1 d . . . . .
H024 H -0.647818 -0.356084 -0.087542 0.071 Uiso 1 1 calc R . . . .
C025 C -0.9224(4) -0.45357(18) -0.15186(15) 0.0672(11) Uani 1 1 d . . . . .
H025 H -0.994291 -0.477518 -0.167491 0.081 Uiso 1 1 calc R . . . .
C026 C -0.7008(4) -1.14243(17) -0.51770(14) 0.0651(11) Uani 1 1 d . . . . .
H026 H -0.707486 -1.184571 -0.523579 0.078 Uiso 1 1 calc R . . . .
C027 C -0.7913(5) -0.42926(19) -0.08516(13) 0.0686(11) Uani 1 1 d . . . . .
H027 H -0.772689 -0.438421 -0.056189 0.082 Uiso 1 1 calc R . . . .
C028 C -0.8975(5) -0.46559(19) -0.10930(15) 0.0726(12) Uani 1 1 d . . . . .
H028 H -0.951240 -0.498129 -0.096053 0.087 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C008 1.433(4) . ?
C001 C00O 1.412(4) . ?
C001 C01Q 1.400(4) . ?
C002 C007 1.419(4) . ?
C002 C00M 1.413(4) . ?
C002 C00Z 1.403(4) . ?
C003 C005 1.381(4) . ?
C003 C00L 1.389(4) . ?
C003 C018 1.503(4) . ?
C004 C00X 1.464(4) . ?
C004 C011 1.368(4) . ?
C004 C012 1.424(4) . ?
C005 C00N 1.403(4) . ?
C006 C00D 1.373(4) . ?
C006 C00Q 1.422(4) . ?
C006 C010 1.460(4) . ?
C007 C00Q 1.361(4) . ?
C008 C00T 1.368(4) . ?
C009 C00G 1.386(4) . ?
C009 C00Y 1.377(4) . ?
C00A C00E 1.399(4) . ?
C00A C00I 1.389(4) . ?
C00B C00F 1.384(4) . ?
C00B C00N 1.405(4) . ?
C00B C00W 1.516(4) . ?
C00C C00E 1.408(4) . ?
C00C C00U 1.393(4) . ?
C00C C01F 1.515(4) . ?
C00D C00M 1.415(4) . ?
C00E C00H 1.464(4) . ?
C00F C00L 1.383(4) . ?
C00G C00J 1.388(4) . ?
C00G C01K 1.509(4) . ?
C00H C010 1.328(4) . ?
C00I C01H 1.388(4) . ?
C00I C01Y 1.508(4) . ?
C00J C00V 1.403(4) . ?
C00K C016 1.411(4) . ?
C00K C01G 1.403(4) . ?
C00K C01O 1.416(5) . ?
C00M C019 1.408(4) . ?
C00N C00S 1.469(4) . ?
C00O C01E 1.397(4) . ?
C00O C01W 1.429(5) . ?
C00P C01D 1.373(4) . ?
C00P C01N 1.459(5) . ?
C00P C01V 1.411(4) . ?
C00R C00V 1.396(4) . ?
C00R C00Y 1.390(4) . ?
C00R C014 1.519(4) . ?
C00S C00X 1.326(4) . ?
C00T C01L 1.471(4) . ?
C00T C01S 1.412(4) . ?
C00U C01H 1.379(4) . ?
C00V C01I 1.472(4) . ?
C00W C014 1.574(4) . ?
C00Z C01A 1.364(4) . ?
C011 C016 1.420(4) . ?
C012 C01G 1.358(4) . ?
C013 C01J 1.405(4) . ?
C013 C020 1.405(5) . ?
C013 C025 1.413(5) . ?
C015 C017 1.467(5) . ?
C015 C01N 1.330(4) . ?
C016 C01U 1.402(4) . ?
C017 C01B 1.408(4) . ?
C017 C01T 1.407(4) . ?
C018 C01K 1.587(4) . ?
C019 C01R 1.360(4) . ?
C01A C01R 1.399(5) . ?
C01B C01C 1.393(4) . ?
C01B C01P 1.510(4) . ?
C01C C01Z 1.391(5) . ?
C01D C01J 1.414(5) . ?
C01E C01S 1.353(4) . ?
C01F C01P 1.571(4) . ?
C01I C01L 1.320(4) . ?
C01J C024 1.409(5) . ?
C01M C01T 1.377(5) . ?
C01M C01X 1.516(5) . ?
C01M C01Z 1.389(5) . ?
C01O C026 1.346(5) . ?
C01Q C022 1.351(5) . ?
C01U C023 1.361(5) . ?
C01V C020 1.365(5) . ?
C01W C021 1.365(5) . ?
C01X C01Y 1.577(5) . ?
C021 C022 1.383(5) . ?
C023 C026 1.396(5) . ?
C024 C027 1.359(5) . ?
C025 C028 1.357(5) . ?
C027 C028 1.402(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00O C001 C008 117.4(3) . . ?
C01Q C001 C008 123.1(3) . . ?
C01Q C001 C00O 119.4(3) . . ?
C00M C002 C007 118.7(3) . . ?
C00Z C002 C007 122.4(3) . . ?
C00Z C002 C00M 118.9(3) . . ?
C005 C003 C00L 116.9(3) . . ?
C005 C003 C018 120.4(3) . . ?
C00L C003 C018 121.6(3) . . ?
C011 C004 C00X 119.5(3) . . ?
C011 C004 C012 117.6(3) . . ?
C012 C004 C00X 122.8(3) . . ?
C003 C005 C00N 122.5(3) . . ?
C00D C006 C00Q 117.8(3) . . ?
C00D C006 C010 119.9(3) . . ?
C00Q C006 C010 122.2(3) . . ?
C00Q C007 C002 121.0(3) . . ?
C00T C008 C001 122.0(3) . . ?
C00Y C009 C00G 120.3(3) . . ?
C00I C00A C00E 122.7(3) . . ?
C00F C00B C00N 117.5(3) . . ?
C00F C00B C00W 120.0(3) . . ?
C00N C00B C00W 120.6(3) . . ?
C00E C00C C01F 123.8(3) . . ?
C00U C00C C00E 117.3(3) . . ?
C00U C00C C01F 117.5(3) . . ?
C006 C00D C00M 122.6(3) . . ?
C00A C00E C00C 118.1(3) . . ?
C00A C00E C00H 121.7(3) . . ?
C00C C00E C00H 120.0(3) . . ?
C00L C00F C00B 121.7(3) . . ?
C009 C00G C00J 117.3(3) . . ?
C009 C00G C01K 121.4(3) . . ?
C00J C00G C01K 119.9(3) . . ?
C010 C00H C00E 127.3(3) . . ?
C00A C00I C01Y 120.9(3) . . ?
C01H C00I C00A 116.8(3) . . ?
C01H C00I C01Y 120.6(3) . . ?
C00G C00J C00V 121.6(3) . . ?
C016 C00K C01O 118.4(3) . . ?
C01G C00K C016 118.7(3) . . ?
C01G C00K C01O 122.9(3) . . ?
C00F C00L C003 120.2(3) . . ?
C002 C00M C00D 118.6(3) . . ?
C019 C00M C002 118.6(3) . . ?
C019 C00M C00D 122.8(3) . . ?
C005 C00N C00B 118.2(3) . . ?
C005 C00N C00S 121.4(3) . . ?
C00B C00N C00S 120.3(3) . . ?
C001 C00O C01W 118.2(3) . . ?
C01E C00O C001 119.8(3) . . ?
C01E C00O C01W 121.9(3) . . ?
C01D C00P C01N 120.3(3) . . ?
C01D C00P C01V 117.7(3) . . ?
C01V C00P C01N 122.0(3) . . ?
C007 C00Q C006 121.3(3) . . ?
C00V C00R C014 121.7(3) . . ?
C00Y C00R C00V 117.8(3) . . ?
C00Y C00R C014 118.9(3) . . ?
C00X C00S C00N 126.9(3) . . ?
C008 C00T C01L 119.8(3) . . ?
C008 C00T C01S 118.1(3) . . ?
C01S C00T C01L 122.0(3) . . ?
C01H C00U C00C 122.0(3) . . ?
C00J C00V C01I 122.6(3) . . ?
C00R C00V C00J 118.6(3) . . ?
C00R C00V C01I 118.3(3) . . ?
C00B C00W C014 111.2(2) . . ?
C00S C00X C004 126.4(3) . . ?
C009 C00Y C00R 121.3(3) . . ?
C01A C00Z C002 121.2(3) . . ?
C00H C010 C006 127.4(3) . . ?
C004 C011 C016 122.1(3) . . ?
C01G C012 C004 121.6(3) . . ?
C01J C013 C025 119.4(3) . . ?
C020 C013 C01J 117.9(3) . . ?
C020 C013 C025 122.7(4) . . ?
C00R C014 C00W 112.6(2) . . ?
C01N C015 C017 126.2(3) . . ?
C00K C016 C011 118.8(3) . . ?
C01U C016 C00K 119.2(3) . . ?
C01U C016 C011 122.0(3) . . ?
C01B C017 C015 121.5(3) . . ?
C01T C017 C015 121.0(3) . . ?
C01T C017 C01B 117.2(3) . . ?
C003 C018 C01K 112.9(2) . . ?
C01R C019 C00M 121.1(3) . . ?
C00Z C01A C01R 119.9(3) . . ?
C017 C01B C01P 123.0(3) . . ?
C01C C01B C017 117.9(3) . . ?
C01C C01B C01P 117.8(3) . . ?
C01Z C01C C01B 121.2(3) . . ?
C00P C01D C01J 122.4(3) . . ?
C01S C01E C00O 120.8(3) . . ?
C00C C01F C01P 112.2(2) . . ?
C012 C01G C00K 121.1(3) . . ?
C00U C01H C00I 120.2(3) . . ?
C01L C01I C00V 129.0(3) . . ?
C013 C01J C01D 119.1(3) . . ?
C013 C01J C024 118.4(3) . . ?
C024 C01J C01D 122.5(3) . . ?
C00G C01K C018 112.6(2) . . ?
C01I C01L C00T 125.2(3) . . ?
C01T C01M C01X 121.1(3) . . ?
C01T C01M C01Z 117.0(3) . . ?
C01Z C01M C01X 120.5(3) . . ?
C015 C01N C00P 127.8(3) . . ?
C026 C01O C00K 120.6(4) . . ?
C01B C01P C01F 111.9(3) . . ?
C022 C01Q C001 120.6(4) . . ?
C019 C01R C01A 120.3(3) . . ?
C01E C01S C00T 121.7(3) . . ?
C01M C01T C017 123.3(3) . . ?
C023 C01U C016 120.9(4) . . ?
C020 C01V C00P 120.8(3) . . ?
C021 C01W C00O 120.0(4) . . ?
C01M C01X C01Y 112.5(3) . . ?
C00I C01Y C01X 112.4(3) . . ?
C01M C01Z C01C 120.1(3) . . ?
C01V C020 C013 122.1(3) . . ?
C01W C021 C022 120.6(4) . . ?
C01Q C022 C021 121.2(4) . . ?
C01U C023 C026 119.7(4) . . ?
C027 C024 C01J 121.2(4) . . ?
C028 C025 C013 120.4(4) . . ?
C01O C026 C023 121.2(3) . . ?
C024 C027 C028 120.1(4) . . ?
C025 C028 C027 120.4(4) . . ?

_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_original_sample_id 20210531-T2'-Sp
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.368
_oxdiff_exptl_absorpt_empirical_full_min 0.808
