# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_230410d_0m
_database_code_depnum_ccdc_archive 'CCDC 2301807'
loop_
_audit_author_name
_audit_author_address
'Xiaoxun Li'
;Shandong University
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Cl O'
_chemical_formula_sum            'C19 H15 Cl O'
_chemical_formula_weight         294.76
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   5.4676(8)
_cell_length_b                   10.7252(15)
_cell_length_c                   26.292(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1541.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.209
_cell_measurement_theta_min      3.362
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.1642
_exptl_absorpt_correction_T_min  0.0299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1783 before and 0.1028 after correction.
The Ratio of minimum to maximum transmission is 0.1821.
The λ/2 correction factor is Not present.
;
_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    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9671
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.567
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2140
_reflns_number_total             2702
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 722 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.013
_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)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1274
_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 Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 1.1179(2) 0.46998(10) 0.15721(4) 0.0560(4) Uani 1 1 d . . . . .
O1 O 0.0227(6) 0.8083(3) 0.46517(12) 0.0570(9) Uani 1 1 d . . . . .
C1 C 0.6172(9) 0.5872(4) 0.28522(15) 0.0425(10) Uani 1 1 d . . . . .
C2 C 0.2724(10) 0.3483(4) 0.39613(18) 0.0559(12) Uani 1 1 d . . . . .
H2 H 0.138645 0.358178 0.373413 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7512(10) 0.4334(4) 0.22430(17) 0.0506(11) Uani 1 1 d . . . . .
H3 H 0.736272 0.352812 0.209621 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1758(8) 0.6620(4) 0.40665(15) 0.0415(10) Uani 1 1 d . . . . .
C5 C 0.5052(9) 0.4169(4) 0.46804(17) 0.0461(10) Uani 1 1 d . . . . .
H5 H 0.530552 0.474329 0.495058 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0550(9) 0.5836(4) 0.41048(18) 0.0507(11) Uani 1 1 d . . . . .
H6A H -0.198914 0.621737 0.427179 0.061 Uiso 1 1 calc R U . . .
H6B H -0.094725 0.528664 0.381354 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7926(9) 0.6681(4) 0.26626(17) 0.0507(11) Uani 1 1 d . . . . .
H7 H 0.806274 0.749357 0.280370 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4586(8) 0.6219(4) 0.32650(16) 0.0435(10) Uani 1 1 d . . . . .
C9 C 0.4308(11) 0.2482(4) 0.39056(19) 0.0633(14) Uani 1 1 d . . . . .
H9 H 0.404595 0.189755 0.363957 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3303(8) 0.6440(3) 0.36244(16) 0.0418(10) Uani 1 1 d . . . . .
C11 C 0.9485(9) 0.6332(4) 0.22717(17) 0.0507(11) Uani 1 1 d . . . . .
H11 H 1.068864 0.689398 0.214739 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1518(8) 0.5465(4) 0.44332(16) 0.0440(10) Uani 1 1 d . . . . .
H12 H 0.130129 0.569366 0.479916 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3865(9) 0.8712(4) 0.42297(16) 0.0499(11) Uani 1 1 d . . . . .
H13A H 0.358726 0.950220 0.440752 0.075 Uiso 1 1 calc R U . . .
H13B H 0.395732 0.886442 0.386266 0.075 Uiso 1 1 calc R U . . .
H13C H 0.540294 0.834132 0.434699 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1807(9) 0.7841(4) 0.43388(16) 0.0446(10) Uani 1 1 d . . . . .
C15 C 0.6634(9) 0.3174(4) 0.46214(18) 0.0547(12) Uani 1 1 d . . . . .
H15 H 0.797487 0.307140 0.484743 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5978(9) 0.4687(4) 0.26351(16) 0.0488(10) Uani 1 1 d . . . . .
H16 H 0.478126 0.411952 0.275794 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6257(10) 0.2326(4) 0.42317(18) 0.0581(12) Uani 1 1 d . . . . .
H17 H 0.733771 0.163966 0.418953 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3094(8) 0.4343(4) 0.43497(15) 0.0422(10) Uani 1 1 d . . . . .
C19 C 0.9253(8) 0.5148(4) 0.20657(15) 0.0433(10) Uani 1 1 d . . . . .


_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
Cl1 C19 1.739(4) . ?
O1 C14 1.221(5) . ?
C1 C7 1.386(6) . ?
C1 C8 1.439(6) . ?
C1 C16 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C9 1.388(7) . ?
C2 C18 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C16 1.382(6) . ?
C3 C19 1.373(6) . ?
C4 C6 1.520(6) . ?
C4 C10 1.450(6) . ?
C4 C12 1.575(5) . ?
C4 C14 1.493(5) . ?
C5 H5 0.9500 . ?
C5 C15 1.383(6) . ?
C5 C18 1.392(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C12 1.477(6) . ?
C7 H7 0.9500 . ?
C7 C11 1.387(6) . ?
C8 C10 1.200(6) . ?
C9 H9 0.9500 . ?
C9 C17 1.378(7) . ?
C11 H11 0.9500 . ?
C11 C19 1.386(6) . ?
C12 H12 1.0000 . ?
C12 C18 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.490(6) . ?
C15 H15 0.9500 . ?
C15 C17 1.385(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
C7 C1 C8 121.7(4) . . ?
C7 C1 C16 118.4(4) . . ?
C16 C1 C8 119.9(4) . . ?
C9 C2 H2 120.0 . . ?
C9 C2 C18 120.0(5) . . ?
C18 C2 H2 120.0 . . ?
C16 C3 H3 120.0 . . ?
C19 C3 H3 120.0 . . ?
C19 C3 C16 120.0(4) . . ?
C6 C4 C12 57.0(3) . . ?
C10 C4 C6 117.6(4) . . ?
C10 C4 C12 115.8(3) . . ?
C10 C4 C14 119.4(4) . . ?
C14 C4 C6 117.9(4) . . ?
C14 C4 C12 113.4(3) . . ?
C15 C5 H5 119.5 . . ?
C15 C5 C18 121.0(4) . . ?
C18 C5 H5 119.5 . . ?
C4 C6 H6A 117.4 . . ?
C4 C6 H6B 117.4 . . ?
H6A C6 H6B 114.5 . . ?
C12 C6 C4 63.4(3) . . ?
C12 C6 H6A 117.4 . . ?
C12 C6 H6B 117.4 . . ?
C1 C7 H7 119.2 . . ?
C1 C7 C11 121.5(4) . . ?
C11 C7 H7 119.2 . . ?
C10 C8 C1 175.8(4) . . ?
C2 C9 H9 119.6 . . ?
C17 C9 C2 120.7(4) . . ?
C17 C9 H9 119.6 . . ?
C8 C10 C4 176.2(4) . . ?
C7 C11 H11 120.7 . . ?
C19 C11 C7 118.7(4) . . ?
C19 C11 H11 120.7 . . ?
C4 C12 H12 114.0 . . ?
C6 C12 C4 59.6(3) . . ?
C6 C12 H12 114.0 . . ?
C6 C12 C18 124.8(4) . . ?
C18 C12 C4 119.7(3) . . ?
C18 C12 H12 114.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O1 C14 C4 119.8(4) . . ?
O1 C14 C13 122.0(4) . . ?
C13 C14 C4 118.1(4) . . ?
C5 C15 H15 120.1 . . ?
C5 C15 C17 119.8(5) . . ?
C17 C15 H15 120.1 . . ?
C1 C16 H16 119.7 . . ?
C3 C16 C1 120.5(4) . . ?
C3 C16 H16 119.7 . . ?
C9 C17 C15 119.7(4) . . ?
C9 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
C2 C18 C5 118.8(4) . . ?
C2 C18 C12 123.9(4) . . ?
C5 C18 C12 117.3(4) . . ?
C3 C19 Cl1 119.8(3) . . ?
C3 C19 C11 120.9(4) . . ?
C11 C19 Cl1 119.3(3) . . ?

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
C1 C7 C11 C19 0.6(7) . . . . ?
C2 C9 C17 C15 0.3(8) . . . . ?
C4 C6 C12 C18 -106.9(4) . . . . ?
C4 C12 C18 C2 -74.6(5) . . . . ?
C4 C12 C18 C5 104.7(4) . . . . ?
C5 C15 C17 C9 0.0(7) . . . . ?
C6 C4 C12 C18 115.4(4) . . . . ?
C6 C4 C14 O1 12.8(6) . . . . ?
C6 C4 C14 C13 -169.3(4) . . . . ?
C6 C12 C18 C2 -2.8(7) . . . . ?
C6 C12 C18 C5 176.5(4) . . . . ?
C7 C1 C16 C3 0.4(6) . . . . ?
C7 C11 C19 Cl1 179.5(3) . . . . ?
C7 C11 C19 C3 0.2(7) . . . . ?
C8 C1 C7 C11 178.6(4) . . . . ?
C8 C1 C16 C3 -179.1(4) . . . . ?
C9 C2 C18 C5 -0.7(7) . . . . ?
C9 C2 C18 C12 178.7(4) . . . . ?
C10 C4 C6 C12 104.2(4) . . . . ?
C10 C4 C12 C6 -107.4(4) . . . . ?
C10 C4 C12 C18 7.9(6) . . . . ?
C10 C4 C14 O1 167.1(4) . . . . ?
C10 C4 C14 C13 -15.1(6) . . . . ?
C12 C4 C14 O1 -50.9(5) . . . . ?
C12 C4 C14 C13 126.9(4) . . . . ?
C14 C4 C6 C12 -101.1(4) . . . . ?
C14 C4 C12 C6 109.1(4) . . . . ?
C14 C4 C12 C18 -135.5(4) . . . . ?
C15 C5 C18 C2 1.0(6) . . . . ?
C15 C5 C18 C12 -178.3(4) . . . . ?
C16 C1 C7 C11 -0.8(7) . . . . ?
C16 C3 C19 Cl1 -180.0(4) . . . . ?
C16 C3 C19 C11 -0.6(7) . . . . ?
C18 C2 C9 C17 0.0(8) . . . . ?
C18 C5 C15 C17 -0.7(6) . . . . ?
C19 C3 C16 C1 0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate'
####################################################################### 
# 
# 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_cu_220601g_0m
_database_code_depnum_ccdc_archive 'CCDC 2301808'
loop_
_audit_author_name
_audit_author_address
'Xiaoxun Li'
;Shandong University
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F N O2'
_chemical_formula_sum            'C26 H20 F N O2'
_chemical_formula_weight         397.43
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.228(2)
_cell_length_b                   10.686(3)
_cell_length_c                   25.745(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1988.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.229
_cell_measurement_theta_min      4.140
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.8773.
The λ/2 correction factor is Not present.
;
_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    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13101
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.043
_diffrn_reflns_theta_max         67.043
_diffrn_reflns_theta_min         6.360
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3382
_reflns_number_total             3440
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+0.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0790
_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. Uiso/Uaniso restraints and constraints
C13 \\sim C5 \\sim C20 \\sim C12 \\sim C8 \\sim C1: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
3.a Ternary CH refined with riding coordinates:
 C20(H20), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C18(H18), C22(H22), C26(H26), C7(H7), C2(H2),
 C17(H17), C19(H19), C21(H21), C23(H23), C3(H3)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.7902(3) 0.23155(15) 0.44035(6) 0.0870(5) Uani 1 1 d . . . . .
O1 O 0.59520(16) 0.45416(11) 0.70507(4) 0.0382(3) Uani 1 1 d . . . . .
C1 C 0.7376(2) 0.49491(16) 0.63008(6) 0.0350(4) Uani 1 1 d . U . . .
C4 C 1.0556(3) 0.3021(2) 0.78134(9) 0.0589(6) Uani 1 1 d . . . . .
H4 H 1.065290 0.304678 0.817348 0.071 Uiso 1 1 calc R U . . .
C6 C 1.1796(4) 0.2332(2) 0.75307(11) 0.0667(7) Uani 1 1 d . . . . .
H6 H 1.272792 0.188861 0.769840 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4693(2) 0.61937(18) 0.58430(6) 0.0380(4) Uani 1 1 d . U . . .
H8A H 0.352666 0.654058 0.596143 0.046 Uiso 1 1 calc R U . . .
H8B H 0.440788 0.558276 0.557606 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7765(3) 0.3452(2) 0.46407(9) 0.0603(6) Uani 1 1 d . . . . .
C12 C 0.5562(2) 0.55131(16) 0.62911(6) 0.0351(4) Uani 1 1 d . U . . .
C14 C 0.5317(3) 0.85979(19) 0.63973(7) 0.0472(4) Uani 1 1 d . . . . .
H14 H 0.473736 0.792687 0.655983 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7544(2) 0.43627(16) 0.67692(6) 0.0359(4) Uani 1 1 d . . . . .
C18 C 0.5456(3) 0.9728(2) 0.66573(8) 0.0558(5) Uani 1 1 d . . . . .
H18 H 0.496471 0.980831 0.698955 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5809(2) 0.72565(18) 0.55890(6) 0.0388(4) Uani 1 1 d . U . . .
H20 H 0.508947 0.750020 0.528254 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6305(4) 1.0722(2) 0.64297(10) 0.0651(6) Uani 1 1 d . . . . .
H22 H 0.641225 1.147811 0.660580 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6019(2) 0.84424(18) 0.59022(7) 0.0406(4) Uani 1 1 d . . . . .
C26 C 0.6855(3) 0.5590(2) 0.45961(7) 0.0538(5) Uani 1 1 d . . . . .
H26 H 0.632087 0.626077 0.442124 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8324(2) 0.47395(19) 0.53617(7) 0.0423(4) Uani 1 1 d . U . . .
C7 C 0.8457(3) 0.3566(2) 0.51358(8) 0.0516(5) Uani 1 1 d . . . . .
H7 H 0.898488 0.289224 0.530968 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4774(2) 0.52523(16) 0.67525(7) 0.0362(4) Uani 1 1 d . . . . .
C2 C 0.6869(3) 0.9474(2) 0.56750(9) 0.0609(6) Uani 1 1 d . . . . .
H2 H 0.735416 0.940708 0.534159 0.073 Uiso 1 1 calc R U . . .
C17 C 1.1658(4) 0.2297(2) 0.69962(11) 0.0702(7) Uani 1 1 d . . . . .
H17 H 1.251313 0.184265 0.680304 0.084 Uiso 1 1 calc R U . . .
C9 C 0.8998(2) 0.36484(16) 0.70273(7) 0.0390(4) Uani 1 1 d . . . . .
C19 C 1.0251(3) 0.2935(2) 0.67477(9) 0.0547(5) Uani 1 1 d . . . . .
H19 H 1.014341 0.288501 0.638837 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7574(3) 0.57308(19) 0.50903(7) 0.0431(4) Uani 1 1 d . U . . .
C21 C 0.6959(3) 0.4420(3) 0.43715(8) 0.0619(6) Uani 1 1 d . . . . .
H21 H 0.648588 0.428675 0.404013 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3016(3) 0.5632(2) 0.70039(8) 0.0483(5) Uani 1 1 d . . . . .
H11A H 0.325919 0.627204 0.725652 0.072 Uiso 1 1 calc R U . . .
H11B H 0.246890 0.492105 0.717236 0.072 Uiso 1 1 calc R U . . .
H11C H 0.218015 0.594906 0.674560 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7001(4) 1.0594(2) 0.59376(12) 0.0755(7) Uani 1 1 d . . . . .
H23 H 0.757042 1.127391 0.577839 0.091 Uiso 1 1 calc R U . . .
C3 C 0.9163(3) 0.3678(2) 0.75674(7) 0.0475(4) Uani 1 1 d . . . . .
H3 H 0.832818 0.414313 0.776308 0.057 Uiso 1 1 calc R U . . .
O2 O 0.88986(17) 0.65573(12) 0.58123(4) 0.0408(3) Uani 1 1 d . . . . .
N1 N 0.7649(2) 0.68683(15) 0.53827(5) 0.0412(4) Uani 1 1 d . . . . .
C25 C 0.8813(2) 0.52090(18) 0.58964(6) 0.0391(4) Uani 1 1 d . . . . .
H25 H 1.002087 0.488543 0.600548 0.047 Uiso 1 1 calc R U . . .


_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
F1 C10 1.363(3) . ?
O1 C16 1.373(2) . ?
O1 C15 1.375(2) . ?
C1 C12 1.443(2) . ?
C1 C16 1.364(2) . ?
C1 C25 1.497(2) . ?
C4 H4 0.9300 . ?
C4 C6 1.369(4) . ?
C4 C3 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C17 1.380(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.502(2) . ?
C8 C20 1.539(3) . ?
C10 C7 1.374(3) . ?
C10 C21 1.375(4) . ?
C12 C15 1.346(2) . ?
C14 H14 0.9300 . ?
C14 C18 1.385(3) . ?
C14 C24 1.382(3) . ?
C16 C9 1.459(2) . ?
C18 H18 0.9300 . ?
C18 C22 1.359(3) . ?
C20 H20 0.9800 . ?
C20 C24 1.510(3) . ?
C20 N1 1.491(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C24 C2 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C5 1.383(3) . ?
C26 C21 1.380(4) . ?
C13 C7 1.386(3) . ?
C13 C5 1.380(3) . ?
C13 C25 1.507(2) . ?
C7 H7 0.9300 . ?
C15 C11 1.483(3) . ?
C2 H2 0.9300 . ?
C2 C23 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C19 1.381(3) . ?
C9 C19 1.385(3) . ?
C9 C3 1.396(3) . ?
C19 H19 0.9300 . ?
C5 N1 1.431(3) . ?
C21 H21 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
O2 N1 1.4664(19) . ?
O2 C25 1.458(2) . ?
C25 H25 0.9800 . ?

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
C16 O1 C15 107.50(12) . . ?
C12 C1 C25 122.75(15) . . ?
C16 C1 C12 106.74(15) . . ?
C16 C1 C25 129.66(16) . . ?
C6 C4 H4 119.8 . . ?
C6 C4 C3 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C4 C6 H6 120.1 . . ?
C4 C6 C17 119.8(2) . . ?
C17 C6 H6 120.1 . . ?
H8A C8 H8B 107.2 . . ?
C12 C8 H8A 107.9 . . ?
C12 C8 H8B 107.9 . . ?
C12 C8 C20 117.70(14) . . ?
C20 C8 H8A 107.9 . . ?
C20 C8 H8B 107.9 . . ?
F1 C10 C7 117.9(2) . . ?
F1 C10 C21 118.4(2) . . ?
C7 C10 C21 123.7(2) . . ?
C1 C12 C8 126.56(15) . . ?
C15 C12 C1 106.40(15) . . ?
C15 C12 C8 126.96(16) . . ?
C18 C14 H14 119.2 . . ?
C24 C14 H14 119.2 . . ?
C24 C14 C18 121.61(19) . . ?
O1 C16 C9 115.85(14) . . ?
C1 C16 O1 109.15(15) . . ?
C1 C16 C9 134.98(16) . . ?
C14 C18 H18 119.8 . . ?
C22 C18 C14 120.4(2) . . ?
C22 C18 H18 119.8 . . ?
C8 C20 H20 105.1 . . ?
C24 C20 C8 116.45(14) . . ?
C24 C20 H20 105.1 . . ?
N1 C20 C8 114.43(15) . . ?
N1 C20 H20 105.1 . . ?
N1 C20 C24 109.50(15) . . ?
C18 C22 H22 120.4 . . ?
C18 C22 C23 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C14 C24 C20 123.81(17) . . ?
C14 C24 C2 117.04(19) . . ?
C2 C24 C20 119.03(17) . . ?
C5 C26 H26 121.2 . . ?
C21 C26 H26 121.2 . . ?
C21 C26 C5 117.6(2) . . ?
C7 C13 C25 131.94(18) . . ?
C5 C13 C7 120.62(18) . . ?
C5 C13 C25 107.41(17) . . ?
C10 C7 C13 116.4(2) . . ?
C10 C7 H7 121.8 . . ?
C13 C7 H7 121.8 . . ?
O1 C15 C11 115.97(14) . . ?
C12 C15 O1 110.20(15) . . ?
C12 C15 C11 133.69(16) . . ?
C24 C2 H2 119.6 . . ?
C23 C2 C24 120.8(2) . . ?
C23 C2 H2 119.6 . . ?
C6 C17 H17 120.0 . . ?
C6 C17 C19 120.1(2) . . ?
C19 C17 H17 120.0 . . ?
C19 C9 C16 121.47(16) . . ?
C19 C9 C3 118.32(18) . . ?
C3 C9 C16 120.21(17) . . ?
C17 C19 C9 120.8(2) . . ?
C17 C19 H19 119.6 . . ?
C9 C19 H19 119.6 . . ?
C26 C5 N1 126.19(19) . . ?
C13 C5 C26 122.0(2) . . ?
C13 C5 N1 111.78(15) . . ?
C10 C21 C26 119.58(19) . . ?
C10 C21 H21 120.2 . . ?
C26 C21 H21 120.2 . . ?
C15 C11 H11A 109.5 . . ?
C15 C11 H11B 109.5 . . ?
C15 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 C2 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C2 C23 H23 119.5 . . ?
C4 C3 C9 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C9 C3 H3 119.8 . . ?
C25 O2 N1 108.05(13) . . ?
C5 N1 C20 112.97(14) . . ?
C5 N1 O2 103.15(13) . . ?
O2 N1 C20 110.12(12) . . ?
C1 C25 C13 114.24(15) . . ?
C1 C25 H25 110.7 . . ?
C13 C25 H25 110.7 . . ?
O2 C25 C1 108.42(14) . . ?
O2 C25 C13 101.72(14) . . ?
O2 C25 H25 110.7 . . ?

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
F1 C10 C7 C13 178.92(19) . . . . ?
F1 C10 C21 C26 -178.0(2) . . . . ?
O1 C16 C9 C19 150.92(18) . . . . ?
O1 C16 C9 C3 -29.5(2) . . . . ?
C1 C12 C15 O1 -1.1(2) . . . . ?
C1 C12 C15 C11 174.4(2) . . . . ?
C1 C16 C9 C19 -31.0(3) . . . . ?
C1 C16 C9 C3 148.6(2) . . . . ?
C4 C6 C17 C19 -1.3(4) . . . . ?
C6 C4 C3 C9 0.0(3) . . . . ?
C6 C17 C19 C9 2.1(4) . . . . ?
C8 C12 C15 O1 175.84(16) . . . . ?
C8 C12 C15 C11 -8.7(3) . . . . ?
C8 C20 C24 C14 1.7(3) . . . . ?
C8 C20 C24 C2 -174.28(18) . . . . ?
C8 C20 N1 C5 45.79(18) . . . . ?
C8 C20 N1 O2 -68.95(17) . . . . ?
C12 C1 C16 O1 -0.61(19) . . . . ?
C12 C1 C16 C9 -178.8(2) . . . . ?
C12 C1 C25 C13 -66.0(2) . . . . ?
C12 C1 C25 O2 46.7(2) . . . . ?
C12 C8 C20 C24 -71.4(2) . . . . ?
C12 C8 C20 N1 58.1(2) . . . . ?
C14 C18 C22 C23 0.8(4) . . . . ?
C14 C24 C2 C23 0.2(4) . . . . ?
C16 O1 C15 C12 0.75(19) . . . . ?
C16 O1 C15 C11 -175.63(15) . . . . ?
C16 C1 C12 C8 -175.91(17) . . . . ?
C16 C1 C12 C15 1.05(19) . . . . ?
C16 C1 C25 C13 126.1(2) . . . . ?
C16 C1 C25 O2 -121.3(2) . . . . ?
C16 C9 C19 C17 177.9(2) . . . . ?
C16 C9 C3 C4 -178.89(18) . . . . ?
C18 C14 C24 C20 -176.27(18) . . . . ?
C18 C14 C24 C2 -0.2(3) . . . . ?
C18 C22 C23 C2 -0.7(4) . . . . ?
C20 C8 C12 C1 -52.0(3) . . . . ?
C20 C8 C12 C15 131.61(19) . . . . ?
C20 C24 C2 C23 176.5(2) . . . . ?
C24 C14 C18 C22 -0.4(3) . . . . ?
C24 C20 N1 C5 178.62(14) . . . . ?
C24 C20 N1 O2 63.89(17) . . . . ?
C24 C2 C23 C22 0.2(4) . . . . ?
C26 C5 N1 C20 73.8(2) . . . . ?
C26 C5 N1 O2 -167.37(18) . . . . ?
C13 C5 N1 C20 -106.20(17) . . . . ?
C13 C5 N1 O2 12.66(18) . . . . ?
C7 C10 C21 C26 1.6(4) . . . . ?
C7 C13 C5 C26 2.9(3) . . . . ?
C7 C13 C5 N1 -177.11(16) . . . . ?
C7 C13 C25 C1 -81.3(2) . . . . ?
C7 C13 C25 O2 162.09(19) . . . . ?
C15 O1 C16 C1 -0.05(19) . . . . ?
C15 O1 C16 C9 178.54(15) . . . . ?
C19 C9 C3 C4 0.7(3) . . . . ?
C5 C26 C21 C10 -0.3(3) . . . . ?
C5 C13 C7 C10 -1.6(3) . . . . ?
C5 C13 C25 C1 96.56(19) . . . . ?
C5 C13 C25 O2 -20.01(18) . . . . ?
C21 C10 C7 C13 -0.6(3) . . . . ?
C21 C26 C5 C13 -1.9(3) . . . . ?
C21 C26 C5 N1 178.11(19) . . . . ?
C3 C4 C6 C17 0.3(4) . . . . ?
C3 C9 C19 C17 -1.8(3) . . . . ?
N1 C20 C24 C14 -130.04(18) . . . . ?
N1 C20 C24 C2 53.9(2) . . . . ?
N1 O2 C25 C1 -92.62(14) . . . . ?
N1 O2 C25 C13 28.12(16) . . . . ?
C25 C1 C12 C8 13.7(3) . . . . ?
C25 C1 C12 C15 -169.31(16) . . . . ?
C25 C1 C16 O1 168.85(16) . . . . ?
C25 C1 C16 C9 -9.4(3) . . . . ?
C25 C13 C7 C10 176.08(19) . . . . ?
C25 C13 C5 C26 -175.27(17) . . . . ?
C25 C13 C5 N1 4.7(2) . . . . ?
C25 O2 N1 C20 94.99(15) . . . . ?
C25 O2 N1 C5 -25.83(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate'
####################################################################### 
# 
# 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_220225a_auto
_database_code_depnum_ccdc_archive 'CCDC 2301810'
loop_
_audit_author_name
_audit_author_address
'Xiaoxun Li'
;Shandong University
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 O6'
_chemical_formula_sum            'C40 H32 O6'
_chemical_formula_weight         608.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         CO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1952(3)
_cell_length_b                   12.2266(3)
_cell_length_c                   12.7568(4)
_cell_angle_alpha                78.461(2)
_cell_angle_beta                 62.446(3)
_cell_angle_gamma                64.147(3)
_cell_volume                     1517.57(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18408
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.1750
_cell_measurement_theta_min      3.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41062
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   1.00    0.10    --   48.45  77.00 120.00   26
  2  ω     84.00 173.00   1.00    0.45    --  106.49  77.00 120.00   89
  3  ω     90.00 175.00   1.00    0.45    --  106.49  77.00  90.00   85
  4  ω     37.00  63.00   1.00    0.10    --   54.00  76.00  62.13   26
  5  ω     95.00 126.00   1.00    0.10    --   54.00  76.00  62.13   31
  6  ω    105.00 131.00   1.00    0.10    --   62.00  75.00  39.83   26
  7  ω     40.00  68.00   1.00    0.10    --   62.00  75.00  39.83   28
  8  ω     35.00  65.00   1.00    0.10    --   54.00  74.00 -43.15   30
  9  ω     66.00  92.00   1.00    0.10    --   54.00  74.00 -43.15   26
 10  ω    103.00 135.00   1.00    0.10    --   62.00  73.00  -4.58   32
 11  ω     41.00  75.00   1.00    0.10    --   62.00  73.00  -4.58   34
 12  ω     43.00  68.00   1.00    0.10    --   62.00  71.00 130.37   25
 13  ω     45.00  70.00   1.00    0.10    --   66.00  73.00  64.37   25
 14  ω     45.00  71.00   1.00    0.10    --   62.00  71.00 152.13   26
 15  ω     38.00  70.00   1.00    0.10    --   58.00  71.00 101.17   32
 16  ω     52.00  77.00   1.00    0.10    --   48.45  65.00 -94.00   25
 17  ω     43.00  71.00   1.00    0.10    --   48.45  38.00-180.00   28
 18  ω    139.00 178.00   1.00    0.45    --  106.49  38.00-120.00   39
 19  ω    109.00 172.00   1.00    0.45    --  106.49  77.00-180.00   63
 20  ω     99.00 130.00   1.00    0.45    --  106.49  38.00-120.00   31
 21  ω    121.00 157.00   1.00    0.45    --  106.49  38.00-180.00   36
 22  ω     89.00 173.00   1.00    0.45    --  106.49  65.00 -94.00   84
 23  ω     97.00 177.00   1.00    0.45    --  106.49  38.00 -30.00   80
 24  ω     99.00 158.00   1.00    0.45    --  106.49  57.00   0.00   59
 25  ω     95.00 177.00   1.00    0.45    --  106.49  57.00  60.00   82
 26  ω    145.00 173.00   1.00    0.45    --  106.49  19.00  30.00   28
 27  ω    107.00 133.00   1.00    0.45    --  106.49  19.00  30.00   26
 28  ω    111.00 147.00   1.00    0.45    --  106.49  19.00 -90.00   36
 29  ω     37.00  99.00   1.00    0.45    --  106.49 -99.00 -60.00   62
 30  ω     75.00 101.00   1.00    0.45    --  106.49 -99.00 -90.00   26
 31  ω     79.00 111.00   1.00    0.45    --  106.49-125.00-150.00   32
 32  ω     77.00 107.00   1.00    0.45    --  106.49-105.00-153.81   30
 33  ω     46.00  72.00   1.00    0.45    --  106.49-125.00-150.00   26
 34  ω     78.00 104.00   1.00    0.45    --  106.49 -99.00-150.00   26
 35  ω     35.00  60.00   1.00    0.45    --  106.49 -99.00 -90.00   25
 36  ω     34.00  70.00   1.00    0.45    --  106.49 -99.00-150.00   36
 37  ω     79.00 105.00   1.00    0.45    --  106.49 -99.00   0.00   26
 38  ω     60.00 101.00   1.00    0.45    --  106.49-125.00  90.00   41
 39  ω     42.00  91.00   1.00    0.45    --  106.49 -99.00 150.00   49
 40  ω     34.00 106.00   1.00    0.45    --  106.49 -99.00  90.00   72
 41  ω     80.00 105.00   1.00    0.45    --  106.49 -99.00  60.00   25
 42  ω     34.00  69.00   1.00    0.45    --  106.49 -99.00  60.00   35
 43  ω     34.00  67.00   1.00    0.45    --  106.49 -99.00   0.00   33
 44  ω     75.00 100.00   1.00    0.45    --  106.49 -99.00 -30.00   25
 45  ω     34.00  64.00   1.00    0.45    --  106.49 -57.00 -30.00   30
 46  ω     35.00  73.00   1.00    0.45    --  106.49 -77.00-150.00   38
 47  ω     78.00 104.00   1.00    0.45    --  106.49 -77.00-150.00   26
 48  ω     35.00  80.00   1.00    0.45    --  106.49 -77.00  90.00   45
 49  ω     52.00  77.00   1.00    0.45    --  106.49 -65.00 129.00   25
 50  ω     41.00  66.00   1.00    0.10    --   48.45 -65.00 129.00   25
 51  ω    -22.00  23.00   1.00    0.10    --   48.45 -65.00 129.00   45
 52  ω    -13.00  21.00   1.00    0.10    --   18.00  96.00  92.38   34
 53  ω    -14.00  13.00   1.00    0.10    --   18.00  99.00 -48.45   27
 54  ω    -20.00   9.00   1.00    0.10    --   14.00 102.00-156.20   29
 55  ω     12.00  37.00   1.00    0.10    --   42.00  92.00-133.87   25
 56  ω      3.00  38.00   1.00    0.10    --   30.00  86.00  70.46   35
 57  ω     -1.00  25.00   1.00    0.10    --  -34.00  95.00  14.86   26
 58  ω    -65.00  -4.00   1.00    0.10    --  -34.00  95.00  14.86   61
 59  ω    -63.00  16.00   1.00    0.10    --  -48.45  65.00 -94.00   79
 60  ω    -77.00 -17.00   1.00    0.45    --  -86.25  65.00 -94.00   60
 61  ω    -64.00 -15.00   1.00    0.45    --  -86.25  57.00  30.00   49
 62  ω    -99.00 -74.00   1.00    0.10    --  -48.45 -65.00 129.00   25
 63  ω    -52.00 -26.00   1.00    0.10    --  -48.45 -77.00 120.00   26
 64  ω    -52.00 -26.00   1.00    0.10    --  -48.45 -77.00   0.00   26
 65  ω    -56.00 -26.00   1.00    0.10    --  -48.45 -77.00 -30.00   30
 66  ω    -55.00 -26.00   1.00    0.10    --  -48.45 -77.00 -60.00   29
 67  ω    -58.00 -27.00   1.00    0.10    --  -48.45 -77.00 -90.00   31
 68  ω    -57.00 -26.00   1.00    0.10    --  -48.45 -77.00-150.00   31
 69  ω   -157.00-117.00   1.00    0.45    --  -86.25 -60.00 -91.38   40
 70  ω    -89.00 -63.00   1.00    0.45    --  -86.25 -77.00-120.00   26
 71  ω    -88.00 -63.00   1.00    0.45    --  -86.25 -77.00 -60.00   25
 72  ω   -110.00 -63.00   1.00    0.45    --  -86.25 -77.00-180.00   47
 73  ω   -150.00-110.00   1.00    0.45    --  -86.25 -77.00-120.00   40
 74  ω   -157.00-123.00   1.00    0.45    --  -86.25 -77.00-180.00   34
 75  ω    -89.00 -64.00   1.00    0.45    --  -86.25 -77.00  30.00   25
 76  ω    -89.00 -63.00   1.00    0.45    --  -86.00 -76.00  74.09   26
 77  ω    -57.00 -31.00   1.00    0.10    --  -54.00 -77.00 172.30   26
 78  ω   -111.00 -63.00   1.00    0.45    --  -86.25 -77.00 120.00   48
 79  ω   -159.00-106.00   1.00    0.45    --  -86.00 -76.00  74.09   53
 80  ω    -89.00 -64.00   1.00    0.45    --  -86.25 -76.00  91.93   25
 81  ω    -92.00 -64.00   1.00    0.45    --  -86.25 -76.00   8.02   28
 82  ω   -140.00-112.00   1.00    0.45    --  -86.25 -76.00  91.93   28
 83  ω   -156.00-116.00   1.00    0.45    --  -86.25 -76.00   8.02   40
 84  ω   -155.00-130.00   1.00    0.45    --  -86.25 -76.00 -44.11   25
 85  ω    -86.00 -51.00   1.00    0.45    --  -74.00 -76.00-138.74   35
 86  ω    -82.00 -56.00   1.00    0.45    --  -78.00 -75.00-145.79   26
 87  ω    -65.00 -39.00   1.00    0.10    --  -62.00 -76.00-115.34   26
 88  ω   -101.00 -65.00   1.00    0.45    --  -86.25 -74.00 -83.94   36
 89  ω   -153.00-105.00   1.00    0.45    --  -86.00 -74.00 -25.68   48
 90  ω    -69.00 -44.00   1.00    0.10    --  -66.00 -74.00-135.85   25
 91  ω    -89.00 -64.00   1.00    0.45    --  -86.25 -76.00 -44.11   25
 92  ω    -97.00 -64.00   1.00    0.45    --  -86.00 -74.00 -25.68   33
 93  ω    -96.00 -64.00   1.00    0.45    --  -86.25 -75.00 -14.62   32
 94  ω    -82.00 -56.00   1.00    0.45    --  -78.00 -75.00  74.14   26
 95  ω    -90.00 -65.00   1.00    0.45    --  -86.25 -74.00 139.14   25
 96  ω    -93.00 -67.00   1.00    0.45    --  -86.25 -73.00 151.99   26
 97  ω    -85.00 -60.00   1.00    0.45    --  -82.00 -74.00  50.90   25
 98  ω    -90.00 -65.00   1.00    0.45    --  -86.25 -73.00  39.56   25
 99  ω    -70.00 -41.00   1.00    0.10    --  -62.00 -73.00 141.82   29
100  ω    -80.00 -54.00   1.00    0.45    --  -74.00 -73.00  45.70   26
101  ω    -66.00 -41.00   1.00    0.10    --  -62.00 -73.00 -84.91   25
102  ω    -89.00 -59.00   1.00    0.45    --  -78.00 -72.00-106.95   30
103  ω   -125.00 -99.00   1.00    0.10    --  -66.00 -74.00-135.85   26
104  ω   -136.00-110.00   1.00    0.45    --  -86.25 -72.00-170.48   26
105  ω    -90.00 -65.00   1.00    0.45    --  -86.25 -72.00-170.48   25
106  ω    -91.00 -66.00   1.00    0.45    --  -86.25 -72.00-108.38   25
107  ω   -102.00 -65.00   1.00    0.45    --  -86.25 -72.00  30.29   37
108  ω   -149.00-123.00   1.00    0.45    --  -86.25 -72.00  30.29   26
109  ω    -83.00 -57.00   1.00    0.45    --  -78.00 -72.00 157.55   26
110  ω    -91.00 -66.00   1.00    0.45    --  -86.25 -70.00 154.83   25
111  ω   -120.00 -94.00   1.00    0.45    --  -86.25 -70.00 154.83   26
112  ω    -71.00 -46.00   1.00    0.10    --  -66.00 -70.00 113.37   25
113  ω    -74.00 -48.00   1.00    0.10    --  -66.00 -70.00 162.46   26
114  ω   -129.00-103.00   1.00    0.10    --  -66.00 -70.00 113.37   26
115  ω    -72.00 -47.00   1.00    0.10    --  -66.00 -70.00  -7.66   25
116  ω    -71.00 -46.00   1.00    0.10    --  -66.00 -69.00 -62.12   25
117  ω    -92.00 -66.00   1.00    0.45    --  -86.25 -70.00-140.53   26
118  ω    -75.00 -50.00   1.00    0.45    --  -70.00 -69.00 -91.25   25
119  ω   -101.00 -68.00   1.00    0.45    --  -86.25 -69.00 -47.64   33
120  ω   -156.00-130.00   1.00    0.45    --  -86.25 -69.00  85.70   26
121  ω   -101.00 -67.00   1.00    0.45    --  -86.25 -69.00  85.70   34
122  ω    -76.00 -47.00   1.00    0.10    --  -66.00 -68.00  51.72   29
123  ω   -150.00-114.00   1.00    0.45    --  -86.25 -65.00 129.00   36
124  ω   -104.00 -68.00   1.00    0.45    --  -86.25 -65.00 129.00   36
125  ω   -157.00-124.00   1.00    0.45    --  -86.25 -69.00 -47.64   33
126  ω   -100.00 -74.00   1.00    0.45    --  -86.25 -63.00 -70.16   26
127  ω   -104.00 -79.00   1.00    0.45    --  -86.25 -60.00 -91.38   25
128  ω    -97.00 -68.00   1.00    0.45    --  -86.25 -68.00-171.16   29
129  ω    -83.00 -57.00   1.00    0.45    --  -74.00 -67.00-178.37   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1291283000
_diffrn_orient_matrix_UB_12      -0.0832129000
_diffrn_orient_matrix_UB_13      -0.0982862000
_diffrn_orient_matrix_UB_21      -0.0847986000
_diffrn_orient_matrix_UB_22      -0.0428587000
_diffrn_orient_matrix_UB_23      -0.0285181000
_diffrn_orient_matrix_UB_31      -0.0142077000
_diffrn_orient_matrix_UB_32      0.1041292000
_diffrn_orient_matrix_UB_33      -0.0898949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4513
_reflns_number_total             5401
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.055
_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)+(0.0547P)²+0.7152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1296
_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 Ternary CH refined with riding coordinates:
 C12(H12), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15), C18(H18), C21(H21),
 C22(H22), C25(H25), C27(H27), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C)
;
_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
O1 O 0.63331(12) 0.48597(10) 0.33906(12) 0.0340(3) Uani 1 1 d . . . . .
O2 O 0.47371(16) 1.01527(12) 0.14112(14) 0.0484(4) Uani 1 1 d . . . . .
O3 O 0.89697(15) -0.11997(12) 0.05862(14) 0.0487(4) Uani 1 1 d . . . . .
O4 O 0.51901(12) 0.34681(11) 0.12314(12) 0.0354(3) Uani 1 1 d . . . . .
O5 O 0.86454(16) -0.01108(13) -0.10293(13) 0.0519(4) Uani 1 1 d . . . . .
O6 O 0.07725(13) 0.15035(12) 0.65041(12) 0.0404(3) Uani 1 1 d . . . . .
C1 C 0.65665(18) 0.36445(15) 0.35456(16) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.5982(2) 0.81774(18) 0.1794(2) 0.0473(5) Uani 1 1 d . . . . .
H2 H 0.672929 0.837786 0.144595 0.057 Uiso 1 1 calc R U . . .
C3 C 0.77940(19) 0.05985(17) -0.00225(18) 0.0392(5) Uani 1 1 d . . . . .
C4 C 0.77274(17) 0.29169(16) 0.38086(16) 0.0305(4) Uani 1 1 d . . . . .
C5 C 0.3765(2) 0.75826(16) 0.28756(18) 0.0378(4) Uani 1 1 d . . . . .
H5 H 0.300957 0.739419 0.325492 0.045 Uiso 1 1 calc R U . . .
C6 C 0.62925(17) 0.16634(15) 0.22074(17) 0.0311(4) Uani 1 1 d . . . . .
C7 C 0.3622(2) 0.87558(17) 0.24385(18) 0.0388(4) Uani 1 1 d . . . . .
H7 H 0.278101 0.933776 0.251763 0.047 Uiso 1 1 calc R U . . .
C8 C 0.56215(17) 0.34473(15) 0.34050(16) 0.0295(4) Uani 1 1 d . . . . .
C9 C 0.3522(2) 1.10483(18) 0.1393(2) 0.0542(6) Uani 1 1 d . . . . .
H9A H 0.322647 1.073729 0.098361 0.081 Uiso 1 1 calc R U . . .
H9B H 0.366941 1.175951 0.099516 0.081 Uiso 1 1 calc R U . . .
H9C H 0.284611 1.125581 0.218964 0.081 Uiso 1 1 calc R U . . .
C10 C 0.42585(18) 0.20960(15) 0.42578(16) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.32918(19) 0.28688(16) 0.51963(18) 0.0366(4) Uani 1 1 d . . . . .
H11 H 0.343737 0.350844 0.532056 0.044 Uiso 1 1 calc R U . . .
C12 C 0.38309(17) 0.38628(15) 0.21338(17) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.370649 0.318335 0.266360 0.038 Uiso 1 1 calc R U . . .
C13 C 0.68319(19) 0.17514(17) 0.00894(18) 0.0377(4) Uani 1 1 d . . . . .
H13 H 0.668383 0.217042 -0.055787 0.045 Uiso 1 1 calc R U . . .
C14 C 0.47556(18) 0.46077(15) 0.31402(17) 0.0311(4) Uani 1 1 d . . . . .
C15 C 0.9977(2) 0.16035(19) 0.43022(19) 0.0427(5) Uani 1 1 d . . . . .
H15 H 1.071930 0.116524 0.447167 0.051 Uiso 1 1 calc R U . . .
C16 C 0.50041(19) 0.66966(16) 0.27572(17) 0.0339(4) Uani 1 1 d . . . . .
C17 C -0.0309(2) 0.2355(2) 0.7409(2) 0.0485(5) Uani 1 1 d . . . . .
H17A H -0.059313 0.314292 0.706478 0.073 Uiso 1 1 calc R U . . .
H17B H -0.001348 0.239205 0.797496 0.073 Uiso 1 1 calc R U . . .
H17C H -0.104853 0.210299 0.779630 0.073 Uiso 1 1 calc R U . . .
C18 C 0.40424(18) 0.11056(16) 0.41204(17) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.469206 0.055717 0.350546 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9489(2) -0.1207(2) -0.0662(2) 0.0513(6) Uani 1 1 d . . . . .
H19A H 0.950266 -0.190980 -0.091930 0.062 Uiso 1 1 calc R U . . .
H19B H 1.040286 -0.125168 -0.101550 0.062 Uiso 1 1 calc R U . . .
C20 C 0.52428(18) 0.54321(16) 0.31272(17) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.2099(2) 0.27231(17) 0.59678(18) 0.0381(4) Uani 1 1 d . . . . .
H21 H 0.145166 0.326934 0.658500 0.046 Uiso 1 1 calc R U . . .
C22 C 0.28800(19) 0.09355(16) 0.48849(17) 0.0337(4) Uani 1 1 d . . . . .
H22 H 0.275658 0.027061 0.478595 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4740(2) 0.90463(16) 0.18871(18) 0.0385(5) Uani 1 1 d . . . . .
C24 C 0.36168(18) 0.48800(16) 0.28313(18) 0.0334(4) Uani 1 1 d . . . . .
H24A H 0.349395 0.562058 0.236824 0.040 Uiso 1 1 calc R U . . .
H24B H 0.279654 0.502535 0.355513 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9284(2) 0.28335(19) 0.45314(19) 0.0414(5) Uani 1 1 d . . . . .
H25 H 0.956670 0.322554 0.484936 0.050 Uiso 1 1 calc R U . . .
C26 C 0.60764(18) 0.22775(15) 0.12205(17) 0.0320(4) Uani 1 1 d . . . . .
C27 C 0.95623(19) 0.10259(18) 0.38190(19) 0.0402(5) Uani 1 1 d . . . . .
H27 H 1.002806 0.019660 0.366110 0.048 Uiso 1 1 calc R U . . .
C28 C 0.56066(18) 0.22037(15) 0.34510(16) 0.0298(4) Uani 1 1 d . . . . .
H28 H 0.620765 0.168129 0.382176 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1641(2) 0.41613(17) 0.2162(2) 0.0402(5) Uani 1 1 d . . . . .
H29 H 0.146929 0.372295 0.286340 0.048 Uiso 1 1 calc R U . . .
C30 C 0.28454(18) 0.43248(15) 0.15837(17) 0.0330(4) Uani 1 1 d . . . . .
C31 C 0.3084(2) 0.49670(19) 0.0534(2) 0.0437(5) Uani 1 1 d . . . . .
H31 H 0.388931 0.507436 0.013332 0.052 Uiso 1 1 calc R U . . .
C32 C 0.81727(19) 0.34886(17) 0.42932(18) 0.0370(4) Uani 1 1 d . . . . .
H32 H 0.771332 0.431741 0.445489 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6116(2) 0.70262(18) 0.2212(2) 0.0437(5) Uani 1 1 d . . . . .
H33 H 0.695937 0.645037 0.213389 0.052 Uiso 1 1 calc R U . . .
C34 C 0.72667(18) 0.04575(16) 0.20392(18) 0.0334(4) Uani 1 1 d . . . . .
H34 H 0.741292 0.000552 0.267568 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0694(2) 0.4646(2) 0.1701(2) 0.0517(6) Uani 1 1 d . . . . .
H35 H -0.010884 0.453211 0.209299 0.062 Uiso 1 1 calc R U . . .
C36 C 0.79898(18) -0.00358(16) 0.09340(18) 0.0362(4) Uani 1 1 d . . . . .
C37 C 0.2142(2) 0.5452(2) 0.0072(2) 0.0522(6) Uani 1 1 d . . . . .
H37 H 0.231673 0.588208 -0.063460 0.063 Uiso 1 1 calc R U . . .
C38 C 0.84565(18) 0.16769(16) 0.35693(18) 0.0357(4) Uani 1 1 d . . . . .
H38 H 0.819468 0.127893 0.323509 0.043 Uiso 1 1 calc R U . . .
C39 C 0.0944(2) 0.5299(2) 0.0656(2) 0.0548(6) Uani 1 1 d . . . . .
H39 H 0.030566 0.563356 0.035029 0.066 Uiso 1 1 calc R U . . .
C40 C 0.18916(18) 0.17515(16) 0.58026(17) 0.0320(4) Uani 1 1 d . . . . .


_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
O1 C1 1.376(2) . ?
O1 C20 1.371(2) . ?
O2 C9 1.415(3) . ?
O2 C23 1.367(2) . ?
O3 C19 1.416(3) . ?
O3 C36 1.389(2) . ?
O4 C12 1.437(2) . ?
O4 C26 1.382(2) . ?
O5 C3 1.381(2) . ?
O5 C19 1.437(3) . ?
O6 C17 1.425(2) . ?
O6 C40 1.370(2) . ?
C1 C4 1.459(3) . ?
C1 C8 1.367(2) . ?
C2 H2 0.9300 . ?
C2 C23 1.385(3) . ?
C2 C33 1.368(3) . ?
C3 C13 1.366(3) . ?
C3 C36 1.370(3) . ?
C4 C32 1.407(3) . ?
C4 C38 1.393(2) . ?
C5 H5 0.9300 . ?
C5 C7 1.397(3) . ?
C5 C16 1.380(3) . ?
C6 C26 1.405(3) . ?
C6 C28 1.537(3) . ?
C6 C34 1.412(2) . ?
C7 H7 0.9300 . ?
C7 C23 1.383(3) . ?
C8 C14 1.440(2) . ?
C8 C28 1.518(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.375(3) . ?
C10 C18 1.404(2) . ?
C10 C28 1.533(2) . ?
C11 H11 0.9300 . ?
C11 C21 1.395(3) . ?
C12 H12 0.9800 . ?
C12 C24 1.533(2) . ?
C12 C30 1.512(3) . ?
C13 H13 0.9300 . ?
C13 C26 1.403(3) . ?
C14 C20 1.370(2) . ?
C14 C24 1.499(3) . ?
C15 H15 0.9300 . ?
C15 C25 1.379(3) . ?
C15 C27 1.382(3) . ?
C16 C20 1.463(2) . ?
C16 C33 1.406(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C22 1.379(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C40 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C40 1.390(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C32 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C38 1.383(3) . ?
C28 H28 0.9800 . ?
C29 H29 0.9300 . ?
C29 C30 1.392(3) . ?
C29 C35 1.387(3) . ?
C30 C31 1.383(3) . ?
C31 H31 0.9300 . ?
C31 C37 1.383(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C36 1.362(3) . ?
C35 H35 0.9300 . ?
C35 C39 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C39 1.378(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?

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
C20 O1 C1 107.74(13) . . ?
C23 O2 C9 117.77(16) . . ?
C36 O3 C19 105.39(16) . . ?
C26 O4 C12 119.60(13) . . ?
C3 O5 C19 104.90(16) . . ?
C40 O6 C17 117.90(14) . . ?
O1 C1 C4 113.55(14) . . ?
C8 C1 O1 109.44(15) . . ?
C8 C1 C4 137.01(16) . . ?
C23 C2 H2 119.8 . . ?
C33 C2 H2 119.8 . . ?
C33 C2 C23 120.41(18) . . ?
C13 C3 O5 128.1(2) . . ?
C13 C3 C36 121.58(19) . . ?
C36 C3 O5 110.30(17) . . ?
C32 C4 C1 119.18(16) . . ?
C38 C4 C1 123.26(16) . . ?
C38 C4 C32 117.53(17) . . ?
C7 C5 H5 119.3 . . ?
C16 C5 H5 119.3 . . ?
C16 C5 C7 121.47(17) . . ?
C26 C6 C28 125.85(16) . . ?
C26 C6 C34 117.57(17) . . ?
C34 C6 C28 116.52(17) . . ?
C5 C7 H7 120.2 . . ?
C23 C7 C5 119.54(18) . . ?
C23 C7 H7 120.2 . . ?
C1 C8 C14 106.73(14) . . ?
C1 C8 C28 124.15(16) . . ?
C14 C8 C28 129.01(16) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C18 117.87(16) . . ?
C11 C10 C28 122.34(15) . . ?
C18 C10 C28 119.47(15) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C21 122.04(16) . . ?
C21 C11 H11 119.0 . . ?
O4 C12 H12 109.6 . . ?
O4 C12 C24 107.28(13) . . ?
O4 C12 C30 110.37(15) . . ?
C24 C12 H12 109.6 . . ?
C30 C12 H12 109.6 . . ?
C30 C12 C24 110.41(14) . . ?
C3 C13 H13 121.3 . . ?
C3 C13 C26 117.30(19) . . ?
C26 C13 H13 121.3 . . ?
C8 C14 C24 128.21(15) . . ?
C20 C14 C8 106.32(16) . . ?
C20 C14 C24 125.28(16) . . ?
C25 C15 H15 120.2 . . ?
C25 C15 C27 119.57(19) . . ?
C27 C15 H15 120.2 . . ?
C5 C16 C20 124.41(16) . . ?
C5 C16 C33 117.61(17) . . ?
C33 C16 C20 117.94(17) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 119.6 . . ?
C22 C18 C10 120.89(17) . . ?
C22 C18 H18 119.6 . . ?
O3 C19 O5 108.66(16) . . ?
O3 C19 H19A 110.0 . . ?
O3 C19 H19B 110.0 . . ?
O5 C19 H19A 110.0 . . ?
O5 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O1 C20 C16 113.76(14) . . ?
C14 C20 O1 109.75(15) . . ?
C14 C20 C16 135.86(18) . . ?
C11 C21 H21 120.4 . . ?
C40 C21 C11 119.19(17) . . ?
C40 C21 H21 120.4 . . ?
C18 C22 H22 119.8 . . ?
C18 C22 C40 120.41(16) . . ?
C40 C22 H22 119.8 . . ?
O2 C23 C2 115.09(17) . . ?
O2 C23 C7 125.27(19) . . ?
C7 C23 C2 119.64(17) . . ?
C12 C24 H24A 108.8 . . ?
C12 C24 H24B 108.8 . . ?
C14 C24 C12 113.82(15) . . ?
C14 C24 H24A 108.8 . . ?
C14 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C15 C25 H25 119.7 . . ?
C15 C25 C32 120.58(18) . . ?
C32 C25 H25 119.7 . . ?
O4 C26 C6 124.60(16) . . ?
O4 C26 C13 113.04(16) . . ?
C13 C26 C6 122.21(17) . . ?
C15 C27 H27 119.9 . . ?
C15 C27 C38 120.23(18) . . ?
C38 C27 H27 119.9 . . ?
C6 C28 H28 104.4 . . ?
C8 C28 C6 111.57(14) . . ?
C8 C28 C10 115.84(14) . . ?
C8 C28 H28 104.4 . . ?
C10 C28 C6 114.71(14) . . ?
C10 C28 H28 104.4 . . ?
C30 C29 H29 119.7 . . ?
C35 C29 H29 119.7 . . ?
C35 C29 C30 120.6(2) . . ?
C29 C30 C12 120.15(17) . . ?
C31 C30 C12 121.18(16) . . ?
C31 C30 C29 118.59(18) . . ?
C30 C31 H31 119.5 . . ?
C37 C31 C30 120.97(19) . . ?
C37 C31 H31 119.5 . . ?
C4 C32 H32 119.6 . . ?
C25 C32 C4 120.78(18) . . ?
C25 C32 H32 119.6 . . ?
C2 C33 C16 121.28(19) . . ?
C2 C33 H33 119.4 . . ?
C16 C33 H33 119.4 . . ?
C6 C34 H34 120.4 . . ?
C36 C34 C6 119.23(18) . . ?
C36 C34 H34 120.4 . . ?
C29 C35 H35 120.0 . . ?
C39 C35 C29 119.9(2) . . ?
C39 C35 H35 120.0 . . ?
C3 C36 O3 109.73(18) . . ?
C34 C36 O3 128.23(19) . . ?
C34 C36 C3 122.02(17) . . ?
C31 C37 H37 119.9 . . ?
C39 C37 C31 120.1(2) . . ?
C39 C37 H37 119.9 . . ?
C4 C38 H38 119.4 . . ?
C27 C38 C4 121.30(17) . . ?
C27 C38 H38 119.4 . . ?
C35 C39 H39 120.1 . . ?
C37 C39 C35 119.8(2) . . ?
C37 C39 H39 120.1 . . ?
O6 C40 C21 124.77(17) . . ?
O6 C40 C22 115.68(15) . . ?
C22 C40 C21 119.53(16) . . ?

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
O1 C1 C4 C32 22.8(2) . . . . ?
O1 C1 C4 C38 -155.11(17) . . . . ?
O1 C1 C8 C14 0.4(2) . . . . ?
O1 C1 C8 C28 176.75(16) . . . . ?
O4 C12 C24 C14 -44.8(2) . . . . ?
O4 C12 C30 C29 146.42(16) . . . . ?
O4 C12 C30 C31 -36.8(2) . . . . ?
O5 C3 C13 C26 179.10(17) . . . . ?
O5 C3 C36 O3 -1.0(2) . . . . ?
O5 C3 C36 C34 -179.58(16) . . . . ?
C1 O1 C20 C14 1.5(2) . . . . ?
C1 O1 C20 C16 -170.94(16) . . . . ?
C1 C4 C32 C25 -178.71(18) . . . . ?
C1 C4 C38 C27 179.11(18) . . . . ?
C1 C8 C14 C20 0.5(2) . . . . ?
C1 C8 C14 C24 175.64(18) . . . . ?
C1 C8 C28 C6 -95.9(2) . . . . ?
C1 C8 C28 C10 130.38(19) . . . . ?
C3 O5 C19 O3 9.5(2) . . . . ?
C3 C13 C26 O4 176.17(15) . . . . ?
C3 C13 C26 C6 0.6(3) . . . . ?
C4 C1 C8 C14 -179.5(2) . . . . ?
C4 C1 C8 C28 -3.1(3) . . . . ?
C5 C7 C23 O2 179.21(19) . . . . ?
C5 C7 C23 C2 -1.2(3) . . . . ?
C5 C16 C20 O1 -154.21(19) . . . . ?
C5 C16 C20 C14 36.1(4) . . . . ?
C5 C16 C33 C2 -1.1(3) . . . . ?
C6 C34 C36 O3 -178.90(17) . . . . ?
C6 C34 C36 C3 -0.6(3) . . . . ?
C7 C5 C16 C20 -176.06(19) . . . . ?
C7 C5 C16 C33 2.0(3) . . . . ?
C8 C1 C4 C32 -157.3(2) . . . . ?
C8 C1 C4 C38 24.8(3) . . . . ?
C8 C14 C20 O1 -1.3(2) . . . . ?
C8 C14 C20 C16 168.8(2) . . . . ?
C8 C14 C24 C12 -33.0(3) . . . . ?
C9 O2 C23 C2 175.1(2) . . . . ?
C9 O2 C23 C7 -5.3(3) . . . . ?
C10 C11 C21 C40 1.5(3) . . . . ?
C10 C18 C22 C40 0.6(3) . . . . ?
C11 C10 C18 C22 1.7(3) . . . . ?
C11 C10 C28 C6 -156.01(17) . . . . ?
C11 C10 C28 C8 -23.8(3) . . . . ?
C11 C21 C40 O6 179.35(18) . . . . ?
C11 C21 C40 C22 0.9(3) . . . . ?
C12 O4 C26 C6 -49.5(2) . . . . ?
C12 O4 C26 C13 134.98(16) . . . . ?
C12 C30 C31 C37 -175.98(19) . . . . ?
C13 C3 C36 O3 176.65(16) . . . . ?
C13 C3 C36 C34 -1.9(3) . . . . ?
C14 C8 C28 C6 79.6(2) . . . . ?
C14 C8 C28 C10 -54.1(3) . . . . ?
C15 C25 C32 C4 -0.2(3) . . . . ?
C15 C27 C38 C4 -0.8(3) . . . . ?
C16 C5 C7 C23 -0.8(3) . . . . ?
C17 O6 C40 C21 5.6(3) . . . . ?
C17 O6 C40 C22 -175.93(18) . . . . ?
C18 C10 C11 C21 -2.8(3) . . . . ?
C18 C10 C28 C6 30.7(2) . . . . ?
C18 C10 C28 C8 162.91(17) . . . . ?
C18 C22 C40 O6 179.47(17) . . . . ?
C18 C22 C40 C21 -1.9(3) . . . . ?
C19 O3 C36 C3 6.9(2) . . . . ?
C19 O3 C36 C34 -174.62(19) . . . . ?
C19 O5 C3 C13 177.3(2) . . . . ?
C19 O5 C3 C36 -5.3(2) . . . . ?
C20 O1 C1 C4 178.79(15) . . . . ?
C20 O1 C1 C8 -1.1(2) . . . . ?
C20 C14 C24 C12 141.25(19) . . . . ?
C20 C16 C33 C2 177.0(2) . . . . ?
C23 C2 C33 C16 -0.8(4) . . . . ?
C24 C12 C30 C29 -95.15(19) . . . . ?
C24 C12 C30 C31 81.6(2) . . . . ?
C24 C14 C20 O1 -176.53(16) . . . . ?
C24 C14 C20 C16 -6.5(4) . . . . ?
C25 C15 C27 C38 -0.1(3) . . . . ?
C26 O4 C12 C24 119.20(16) . . . . ?
C26 O4 C12 C30 -120.47(16) . . . . ?
C26 C6 C28 C8 -46.5(2) . . . . ?
C26 C6 C28 C10 87.7(2) . . . . ?
C26 C6 C34 C36 2.9(2) . . . . ?
C27 C15 C25 C32 0.6(3) . . . . ?
C28 C6 C26 O4 -0.9(3) . . . . ?
C28 C6 C26 C13 174.21(16) . . . . ?
C28 C6 C34 C36 -174.51(15) . . . . ?
C28 C8 C14 C20 -175.61(18) . . . . ?
C28 C8 C14 C24 -0.5(3) . . . . ?
C28 C10 C11 C21 -176.24(18) . . . . ?
C28 C10 C18 C22 175.36(17) . . . . ?
C29 C30 C31 C37 0.8(3) . . . . ?
C29 C35 C39 C37 0.8(3) . . . . ?
C30 C12 C24 C14 -165.07(15) . . . . ?
C30 C29 C35 C39 0.0(3) . . . . ?
C30 C31 C37 C39 0.0(3) . . . . ?
C31 C37 C39 C35 -0.8(4) . . . . ?
C32 C4 C38 C27 1.2(3) . . . . ?
C33 C2 C23 O2 -178.4(2) . . . . ?
C33 C2 C23 C7 2.0(3) . . . . ?
C33 C16 C20 O1 27.8(3) . . . . ?
C33 C16 C20 C14 -142.0(2) . . . . ?
C34 C6 C26 O4 -178.02(15) . . . . ?
C34 C6 C26 C13 -2.9(2) . . . . ?
C34 C6 C28 C8 130.65(16) . . . . ?
C34 C6 C28 C10 -95.10(18) . . . . ?
C35 C29 C30 C12 176.04(18) . . . . ?
C35 C29 C30 C31 -0.8(3) . . . . ?
C36 O3 C19 O5 -10.1(2) . . . . ?
C36 C3 C13 C26 1.9(3) . . . . ?
C38 C4 C32 C25 -0.7(3) . . . . ?

_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 4.835
_oxdiff_exptl_absorpt_empirical_full_min 0.201
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate'
