# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2479706'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 O2, H2 O'
_chemical_formula_sum            'C28 H26 O3'
_chemical_formula_weight         410.49
_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 0.0148 0.0070 '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 0.0412 0.0250 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.488(3)
_cell_length_b                   11.1001(12)
_cell_length_c                   8.8428(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.154(7)
_cell_angle_gamma                90
_cell_volume                     2179.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      49.52
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17304
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.062
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3294
_reflns_number_total             4417
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.054
_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)+(0.0790P)²+0.3405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C27(H27), C9(H9), C28(H28), C25(H25), C7(H7), C4(H4),
 C3(H3), C12(H12), C13(H13), C24(H24), C18(H18), C19(H19), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.46190(5) 0.34664(11) 0.51705(14) 0.0315(3) Uani 1 1 d . . . . .
H1 H 0.492798 0.378079 0.567608 0.047 Uiso 1 1 calc R U . . .
O2 O 0.44311(5) 0.50945(10) 0.35049(13) 0.0290(3) Uani 1 1 d . . . . .
O3 O 0.52747(8) 0.60109(13) 0.90325(16) 0.0499(4) Uani 1 1 d G . . . .
H3A H 0.531170 0.677127 0.926763 0.075 Uiso 1 1 d G U . . .
H3B H 0.488194 0.587508 0.883028 0.075 Uiso 1 1 d G U . . .
C23 C 0.32523(7) 0.62371(14) 0.76680(17) 0.0264(3) Uani 1 1 d . . . . .
C5 C 0.23302(7) 0.35721(14) 0.38939(17) 0.0270(3) Uani 1 1 d . . . . .
C26 C 0.40486(6) 0.52101(14) 0.58727(16) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.17246(7) 0.38098(14) 0.43218(16) 0.0260(3) Uani 1 1 d . . . . .
C2 C 0.35879(7) 0.38185(15) 0.39973(18) 0.0281(3) Uani 1 1 d . . . . .
C11 C 0.09098(7) 0.48893(15) 0.60748(17) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.42056(7) 0.43777(14) 0.46062(17) 0.0264(3) Uani 1 1 d . . . . .
C17 C 0.13882(7) 0.61722(17) 0.8015(2) 0.0348(4) Uani 1 1 d . . . . .
C10 C 0.11153(8) 0.37179(16) 0.6358(2) 0.0345(4) Uani 1 1 d . . . . .
H10 H 0.098019 0.326795 0.715160 0.041 Uiso 1 1 calc R U . . .
C6 C 0.25689(8) 0.43208(17) 0.28686(17) 0.0340(4) Uani 1 1 d . . . . .
H6 H 0.230285 0.475030 0.211507 0.041 Uiso 1 1 calc R U . . .
C14 C 0.07461(7) 0.57050(16) 0.73689(19) 0.0322(4) Uani 1 1 d . . . . .
C27 C 0.37925(8) 0.63269(15) 0.54988(18) 0.0299(3) Uani 1 1 d . . . . .
H27 H 0.388427 0.674698 0.462876 0.036 Uiso 1 1 calc R U . . .
C9 C 0.15152(8) 0.31879(15) 0.5503(2) 0.0340(4) Uani 1 1 d . . . . .
H9 H 0.164791 0.238603 0.572952 0.041 Uiso 1 1 calc R U . . .
C28 C 0.34018(8) 0.68370(15) 0.63900(18) 0.0315(3) Uani 1 1 d . . . . .
H28 H 0.323316 0.760785 0.612518 0.038 Uiso 1 1 calc R U . . .
C25 C 0.40022(8) 0.47353(17) 0.7309(2) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.423691 0.405449 0.768076 0.043 Uiso 1 1 calc R U . . .
C20 C 0.26514(7) 0.64285(16) 0.81394(18) 0.0316(4) Uani 1 1 d . . . . .
C7 C 0.31882(8) 0.44504(17) 0.29281(17) 0.0339(4) Uani 1 1 d . . . . .
H7 H 0.333826 0.497660 0.222979 0.041 Uiso 1 1 calc R U . . .
C4 C 0.27369(8) 0.27998(16) 0.4784(2) 0.0385(4) Uani 1 1 d . . . . .
H4 H 0.258652 0.218262 0.536478 0.046 Uiso 1 1 calc R U . . .
C3 C 0.33554(8) 0.29156(16) 0.4838(2) 0.0382(4) Uani 1 1 d . . . . .
H3 H 0.362142 0.237842 0.544869 0.046 Uiso 1 1 calc R U . . .
C16 C 0.03111(8) 0.67261(18) 0.6775(2) 0.0419(4) Uani 1 1 d . . . . .
H16A H 0.047782 0.718847 0.599571 0.063 Uiso 1 1 calc R U . . .
H16B H 0.025626 0.725809 0.762600 0.063 Uiso 1 1 calc R U . . .
H16C H -0.007849 0.638390 0.632235 0.063 Uiso 1 1 calc R U . . .
C15 C 0.04640(8) 0.50030(19) 0.8569(2) 0.0405(4) Uani 1 1 d . . . . .
H15A H 0.007147 0.468466 0.809854 0.061 Uiso 1 1 calc R U . . .
H15B H 0.041099 0.554115 0.941603 0.061 Uiso 1 1 calc R U . . .
H15C H 0.072928 0.433443 0.895989 0.061 Uiso 1 1 calc R U . . .
C12 C 0.10212(9) 0.53967(18) 0.4703(2) 0.0408(4) Uani 1 1 d . . . . .
H12 H 0.082132 0.612074 0.434541 0.049 Uiso 1 1 calc R U . . .
C13 C 0.14179(9) 0.48659(19) 0.3849(2) 0.0423(4) Uani 1 1 d . . . . .
H13 H 0.148137 0.523358 0.291751 0.051 Uiso 1 1 calc R U . . .
C24 C 0.36131(9) 0.52551(18) 0.82017(19) 0.0378(4) Uani 1 1 d . . . . .
H24 H 0.359300 0.493594 0.918910 0.045 Uiso 1 1 calc R U . . .
C18 C 0.17932(9) 0.5440(3) 0.8947(2) 0.0523(6) Uani 1 1 d . . . . .
H18 H 0.164370 0.484641 0.956251 0.063 Uiso 1 1 calc R U . . .
C19 C 0.24116(8) 0.5555(3) 0.90010(19) 0.0498(6) Uani 1 1 d . . . . .
H19 H 0.267545 0.502954 0.963662 0.060 Uiso 1 1 calc R U . . .
C22 C 0.16319(9) 0.71550(18) 0.7374(4) 0.0572(6) Uani 1 1 d . . . . .
H22 H 0.137093 0.775699 0.687643 0.069 Uiso 1 1 calc R U . . .
C21 C 0.22526(9) 0.72821(18) 0.7444(4) 0.0576(7) Uani 1 1 d . . . . .
H21 H 0.240477 0.797380 0.700121 0.069 Uiso 1 1 calc R U . . .
H2 H 0.4507(11) 0.464(3) 0.269(3) 0.053(7) Uiso 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 H1 0.8400 . ?
O1 C1 1.4103(19) . ?
O2 C1 1.4128(19) . ?
O2 H2 0.91(3) . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8858 . ?
C23 C28 1.398(2) . ?
C23 C20 1.491(2) . ?
C23 C24 1.395(2) . ?
C5 C8 1.494(2) . ?
C5 C6 1.398(2) . ?
C5 C4 1.401(2) . ?
C26 C1 1.536(2) . ?
C26 C27 1.385(2) . ?
C26 C25 1.394(2) . ?
C8 C9 1.395(2) . ?
C8 C13 1.390(2) . ?
C2 C1 1.538(2) . ?
C2 C7 1.387(2) . ?
C2 C3 1.398(3) . ?
C11 C10 1.389(2) . ?
C11 C14 1.549(2) . ?
C11 C12 1.396(2) . ?
C17 C14 1.555(2) . ?
C17 C18 1.389(3) . ?
C17 C22 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C14 C16 1.534(3) . ?
C14 C15 1.533(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C9 H9 0.9500 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.393(3) . ?
C20 C19 1.393(3) . ?
C20 C21 1.380(3) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.395(3) . ?
C21 H21 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
C1 O1 H1 109.5 . . ?
C1 O2 H2 111.3(18) . . ?
H3A O3 H3B 105.5 . . ?
C28 C23 C20 120.21(15) . . ?
C24 C23 C28 116.36(15) . . ?
C24 C23 C20 121.37(15) . . ?
C6 C5 C8 121.25(15) . . ?
C6 C5 C4 116.38(15) . . ?
C4 C5 C8 120.38(15) . . ?
C27 C26 C1 119.98(13) . . ?
C27 C26 C25 117.87(15) . . ?
C25 C26 C1 119.74(15) . . ?
C9 C8 C5 122.17(15) . . ?
C13 C8 C5 120.09(15) . . ?
C13 C8 C9 115.60(15) . . ?
C7 C2 C1 119.05(15) . . ?
C7 C2 C3 117.93(15) . . ?
C3 C2 C1 119.77(14) . . ?
C10 C11 C14 121.70(15) . . ?
C10 C11 C12 115.69(16) . . ?
C12 C11 C14 120.19(15) . . ?
O1 C1 O2 111.04(12) . . ?
O1 C1 C26 112.87(12) . . ?
O1 C1 C2 110.01(13) . . ?
O2 C1 C26 108.25(12) . . ?
O2 C1 C2 112.90(12) . . ?
C26 C1 C2 101.45(12) . . ?
C18 C17 C14 120.38(18) . . ?
C22 C17 C14 121.22(18) . . ?
C22 C17 C18 116.07(17) . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.49(15) . . ?
C9 C10 H10 119.3 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.44(15) . . ?
C7 C6 H6 119.3 . . ?
C11 C14 C17 98.65(12) . . ?
C16 C14 C11 113.10(14) . . ?
C16 C14 C17 112.56(15) . . ?
C15 C14 C11 112.80(15) . . ?
C15 C14 C17 112.19(14) . . ?
C15 C14 C16 107.53(15) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.37(14) . . ?
C28 C27 H27 119.8 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.40(16) . . ?
C10 C9 H9 119.3 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.26(15) . . ?
C27 C28 H28 119.4 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.28(16) . . ?
C24 C25 H25 119.9 . . ?
C19 C20 C23 120.03(17) . . ?
C21 C20 C23 121.79(18) . . ?
C21 C20 C19 116.14(18) . . ?
C2 C7 C6 120.61(16) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.52(16) . . ?
C3 C4 H4 119.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.34(16) . . ?
C4 C3 H3 119.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.41(16) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.68(16) . . ?
C12 C13 H13 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.04(15) . . ?
C25 C24 H24 119.5 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(2) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C17 C22 H22 119.3 . . ?
C17 C22 C21 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.96 2.7731(17) 163.8 3_666 yes
O3 H3A O1 0.87 1.95 2.8159(19) 178.6 2_656 yes
O2 H2 O3 0.91(3) 1.83(3) 2.7294(18) 169(3) 3_666 yes

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
C23 C20 C19 C18 -153.8(2) . . . . ?
C23 C20 C21 C22 152.5(2) . . . . ?
C5 C8 C9 C10 150.28(16) . . . . ?
C5 C8 C13 C12 -150.37(19) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C26 C27 C28 C23 -0.7(2) . . . . ?
C26 C25 C24 C23 1.6(3) . . . . ?
C8 C5 C6 C7 152.68(16) . . . . ?
C8 C5 C4 C3 -153.51(17) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C1 C26 C27 C28 149.64(15) . . . . ?
C1 C26 C25 C24 -150.11(17) . . . . ?
C1 C2 C7 C6 -149.67(16) . . . . ?
C1 C2 C3 C4 148.87(18) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C17 C22 C21 C20 0.7(4) . . . . ?
C10 C11 C14 C17 83.45(18) . . . . ?
C10 C11 C14 C16 -157.42(16) . . . . ?
C10 C11 C14 C15 -35.1(2) . . . . ?
C10 C11 C12 C13 -13.0(3) . . . . ?
C6 C5 C8 C9 -170.38(15) . . . . ?
C6 C5 C8 C13 -7.8(2) . . . . ?
C6 C5 C4 C3 10.7(3) . . . . ?
C14 C11 C10 C9 -149.12(17) . . . . ?
C14 C11 C12 C13 149.66(19) . . . . ?
C14 C17 C18 C19 151.2(2) . . . . ?
C14 C17 C22 C21 -152.0(2) . . . . ?
C27 C26 C1 O1 161.80(14) . . . . ?
C27 C26 C1 O2 38.47(18) . . . . ?
C27 C26 C1 C2 -80.54(17) . . . . ?
C27 C26 C25 C24 12.3(3) . . . . ?
C9 C8 C13 C12 13.3(3) . . . . ?
C28 C23 C20 C19 156.34(16) . . . . ?
C28 C23 C20 C21 -6.8(2) . . . . ?
C28 C23 C24 C25 -14.6(3) . . . . ?
C25 C26 C1 O1 -36.2(2) . . . . ?
C25 C26 C1 O2 -159.53(14) . . . . ?
C25 C26 C1 C2 81.46(17) . . . . ?
C25 C26 C27 C28 -12.7(2) . . . . ?
C20 C23 C28 C27 -149.66(16) . . . . ?
C20 C23 C24 C25 149.07(17) . . . . ?
C7 C2 C1 O1 -157.18(14) . . . . ?
C7 C2 C1 O2 -32.5(2) . . . . ?
C7 C2 C1 C26 83.11(16) . . . . ?
C7 C2 C3 C4 -10.6(3) . . . . ?
C4 C5 C8 C9 -7.0(2) . . . . ?
C4 C5 C8 C13 155.62(17) . . . . ?
C4 C5 C6 C7 -11.4(2) . . . . ?
C3 C2 C1 O1 43.6(2) . . . . ?
C3 C2 C1 O2 168.23(15) . . . . ?
C3 C2 C1 C26 -76.14(18) . . . . ?
C3 C2 C7 C6 10.0(3) . . . . ?
C12 C11 C10 C9 13.3(3) . . . . ?
C12 C11 C14 C17 -78.14(19) . . . . ?
C12 C11 C14 C16 41.0(2) . . . . ?
C12 C11 C14 C15 163.28(16) . . . . ?
C13 C8 C9 C10 -13.0(2) . . . . ?
C24 C23 C28 C27 14.2(2) . . . . ?
C24 C23 C20 C19 -6.7(2) . . . . ?
C24 C23 C20 C21 -169.83(18) . . . . ?
C18 C17 C14 C11 -77.13(19) . . . . ?
C18 C17 C14 C16 163.34(17) . . . . ?
C18 C17 C14 C15 41.9(2) . . . . ?
C18 C17 C22 C21 10.8(4) . . . . ?
C19 C20 C21 C22 -11.2(4) . . . . ?
C22 C17 C14 C11 84.9(2) . . . . ?
C22 C17 C14 C16 -34.6(2) . . . . ?
C22 C17 C14 C15 -156.08(18) . . . . ?
C22 C17 C18 C19 -11.7(3) . . . . ?
C21 C20 C19 C18 10.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3B      .     Please Check 
RESPONSE: Checked, no corresponding hydrogen bond acceptor found.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2479740'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ketal-2Me-[1,1][2]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 O2'
_chemical_formula_sum            'C32 H32 O2'
_chemical_formula_weight         448.57
_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 0.0033 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'

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

_cell_length_a                   9.2334(3)
_cell_length_b                   11.3728(3)
_cell_length_c                   47.2982(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.977(2)
_cell_angle_gamma                90
_cell_volume                     4963.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      56.66
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1741 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            39114
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         0.862
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4802
_reflns_number_total             8707
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0080(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.069
_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)+(0.1066P)²+0.2196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2070
_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:
 C61(H61A,H61B), C63(H63A,H63B), C29(H29A,H29B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57), C58(H58),
  C59(H59), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C)
;
_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
O3 O 0.9972(2) 0.81985(15) 0.45750(4) 0.0535(5) Uani 1 1 d . . . . .
O4 O 0.8863(2) 1.00410(16) 0.45168(4) 0.0515(5) Uani 1 1 d . . . . .
C33 C 0.9882(3) 0.9241(2) 0.44119(6) 0.0465(7) Uani 1 1 d . . . . .
C34 C 1.1332(3) 0.9886(2) 0.43894(6) 0.0451(7) Uani 1 1 d . . . . .
C35 C 1.2545(3) 0.9208(2) 0.43278(6) 0.0525(8) Uani 1 1 d . . . . .
H35 H 1.261922 0.844099 0.439467 0.063 Uiso 1 1 calc R U . . .
C36 C 1.3630(3) 0.9668(2) 0.41689(6) 0.0522(8) Uani 1 1 d . . . . .
H36 H 1.442500 0.920189 0.412931 0.063 Uiso 1 1 calc R U . . .
C37 C 1.1408(3) 1.1083(2) 0.43348(6) 0.0490(8) Uani 1 1 d . . . . .
H37 H 1.070647 1.158250 0.440415 0.059 Uiso 1 1 calc R U . . .
C38 C 1.2512(3) 1.1542(2) 0.41785(6) 0.0503(8) Uani 1 1 d . . . . .
H38 H 1.255348 1.234883 0.414788 0.060 Uiso 1 1 calc R U . . .
C39 C 1.3567(3) 1.0816(2) 0.40660(6) 0.0452(7) Uani 1 1 d . . . . .
C40 C 1.4295(3) 1.1097(2) 0.38014(6) 0.0465(7) Uani 1 1 d . . . . .
C41 C 1.5456(3) 1.0458(2) 0.36984(6) 0.0527(8) Uani 1 1 d . . . . .
H41 H 1.606802 1.006226 0.382627 0.063 Uiso 1 1 calc R U . . .
C42 C 1.5728(3) 1.0393(2) 0.34134(6) 0.0525(8) Uani 1 1 d . . . . .
H42 H 1.650705 0.994921 0.335447 0.063 Uiso 1 1 calc R U . . .
C43 C 1.3589(3) 1.1838(2) 0.36048(7) 0.0544(8) Uani 1 1 d . . . . .
H43 H 1.291656 1.238012 0.366690 0.065 Uiso 1 1 calc R U . . .
C44 C 1.3872(3) 1.1778(2) 0.33201(7) 0.0569(8) Uani 1 1 d . . . . .
H44 H 1.338765 1.228960 0.319606 0.068 Uiso 1 1 calc R U . . .
C45 C 1.4854(3) 1.0982(2) 0.32121(6) 0.0508(8) Uani 1 1 d . . . . .
C46 C 1.4653(3) 1.0538(2) 0.29036(6) 0.0533(8) Uani 1 1 d . . . . .
C47 C 1.4357(4) 1.1548(3) 0.26954(6) 0.0682(9) Uani 1 1 d . . . . .
H47A H 1.358376 1.202723 0.276194 0.102 Uiso 1 1 calc R U . . .
H47B H 1.408581 1.123253 0.251284 0.102 Uiso 1 1 calc R U . . .
H47C H 1.521563 1.201664 0.268082 0.102 Uiso 1 1 calc R U . . .
C48 C 1.5966(3) 0.9851(3) 0.28001(6) 0.0677(9) Uani 1 1 d . . . . .
H48A H 1.680354 1.035174 0.280605 0.102 Uiso 1 1 calc R U . . .
H48B H 1.577320 0.959112 0.260938 0.102 Uiso 1 1 calc R U . . .
H48C H 1.614121 0.918200 0.292012 0.102 Uiso 1 1 calc R U . . .
C49 C 1.3314(3) 0.9735(2) 0.29451(6) 0.0458(7) Uani 1 1 d . . . . .
C50 C 1.3460(3) 0.8672(2) 0.30868(6) 0.0491(7) Uani 1 1 d . . . . .
H50 H 1.432378 0.825681 0.307549 0.059 Uiso 1 1 calc R U . . .
C51 C 1.2363(3) 0.8209(2) 0.32444(6) 0.0479(7) Uani 1 1 d . . . . .
H51 H 1.250609 0.750003 0.333922 0.058 Uiso 1 1 calc R U . . .
C52 C 1.1904(3) 1.0171(2) 0.29158(6) 0.0497(8) Uani 1 1 d . . . . .
H52 H 1.170638 1.078312 0.279008 0.060 Uiso 1 1 calc R U . . .
C53 C 1.0797(3) 0.9707(2) 0.30707(6) 0.0478(7) Uani 1 1 d . . . . .
H53 H 0.986618 1.001122 0.304576 0.057 Uiso 1 1 calc R U . . .
C54 C 1.1040(3) 0.8797(2) 0.32627(6) 0.0405(7) Uani 1 1 d . . . . .
C55 C 1.0194(3) 0.8667(2) 0.35229(6) 0.0423(7) Uani 1 1 d . . . . .
C56 C 1.0329(3) 0.7721(2) 0.37085(6) 0.0516(8) Uani 1 1 d . . . . .
H56 H 1.062132 0.699553 0.364003 0.062 Uiso 1 1 calc R U . . .
C57 C 1.0041(3) 0.7832(2) 0.39920(6) 0.0504(8) Uani 1 1 d . . . . .
H57 H 1.016444 0.718636 0.411102 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9509(3) 0.9665(2) 0.36284(6) 0.0487(7) Uani 1 1 d . . . . .
H58 H 0.924935 1.027039 0.350441 0.058 Uiso 1 1 calc R U . . .
C59 C 0.9207(3) 0.9778(2) 0.39105(6) 0.0480(7) Uani 1 1 d . . . . .
H59 H 0.875547 1.045565 0.397360 0.058 Uiso 1 1 calc R U . . .
C60 C 0.9573(3) 0.8886(2) 0.41018(6) 0.0452(7) Uani 1 1 d . . . . .
C61 C 1.0291(4) 0.8407(3) 0.48690(6) 0.0736(10) Uani 1 1 d . . . . .
H61A H 0.944526 0.873261 0.495670 0.088 Uiso 1 1 calc R U . . .
H61B H 1.107437 0.897232 0.488998 0.088 Uiso 1 1 calc R U . . .
C62 C 1.0709(4) 0.7305(3) 0.50087(7) 0.0840(11) Uani 1 1 d . . . . .
H62A H 1.159204 0.701965 0.493210 0.126 Uiso 1 1 calc R U . . .
H62B H 0.995582 0.673246 0.497748 0.126 Uiso 1 1 calc R U . . .
H62C H 1.085291 0.743833 0.520806 0.126 Uiso 1 1 calc R U . . .
C63 C 0.7392(3) 0.9629(3) 0.45076(7) 0.0703(10) Uani 1 1 d . . . . .
H63A H 0.735542 0.883322 0.458107 0.084 Uiso 1 1 calc R U . . .
H63B H 0.701756 0.961875 0.431345 0.084 Uiso 1 1 calc R U . . .
C64 C 0.6490(3) 1.0415(3) 0.46799(7) 0.0696(10) Uani 1 1 d . . . . .
H64A H 0.661759 1.121481 0.462040 0.104 Uiso 1 1 calc R U . . .
H64B H 0.678175 1.034127 0.487589 0.104 Uiso 1 1 calc R U . . .
H64C H 0.548931 1.019919 0.465480 0.104 Uiso 1 1 calc R U . . .
O1 O 0.4014(2) 0.48328(16) 0.44446(4) 0.0550(6) Uani 1 1 d . . . . .
C1 C 0.5109(3) 0.5547(2) 0.43365(6) 0.0482(7) Uani 1 1 d . . . . .
O2 O 0.5306(2) 0.65833(15) 0.44988(4) 0.0581(6) Uani 1 1 d . . . . .
C2 C 0.6477(3) 0.4802(2) 0.43123(6) 0.0462(7) Uani 1 1 d . . . . .
C3 C 0.6408(3) 0.3608(2) 0.42611(6) 0.0493(8) Uani 1 1 d . . . . .
H3 H 0.565551 0.316768 0.433286 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7452(3) 0.3059(2) 0.41035(6) 0.0502(8) Uani 1 1 d . . . . .
H4 H 0.739723 0.225120 0.407437 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7748(3) 0.5384(3) 0.42477(6) 0.0548(8) Uani 1 1 d . . . . .
H5 H 0.790777 0.614499 0.431340 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8770(3) 0.4845(2) 0.40877(7) 0.0566(8) Uani 1 1 d . . . . .
H6 H 0.960619 0.525500 0.404496 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8586(3) 0.3695(2) 0.39873(6) 0.0464(7) Uani 1 1 d . . . . .
C8 C 0.9273(3) 0.3353(2) 0.37191(6) 0.0480(7) Uani 1 1 d . . . . .
C9 C 0.8481(3) 0.2687(2) 0.35221(7) 0.0534(8) Uani 1 1 d . . . . .
H9 H 0.773878 0.220821 0.358397 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8760(3) 0.2713(2) 0.32388(6) 0.0578(8) Uani 1 1 d . . . . .
H10 H 0.821643 0.223893 0.311498 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0505(3) 0.3910(3) 0.36175(7) 0.0587(9) Uani 1 1 d . . . . .
H11 H 1.115873 0.426353 0.374507 0.070 Uiso 1 1 calc R U . . .
C12 C 1.0768(3) 0.3945(3) 0.33337(7) 0.0631(9) Uani 1 1 d . . . . .
H12 H 1.159703 0.432412 0.327435 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9835(3) 0.3431(3) 0.31319(7) 0.0560(8) Uani 1 1 d . . . . .
C14 C 0.9681(3) 0.3883(3) 0.28233(6) 0.0581(8) Uani 1 1 d . . . . .
C15 C 1.1060(3) 0.4498(3) 0.27234(7) 0.0791(11) Uani 1 1 d . . . . .
H15A H 1.089328 0.478758 0.253445 0.119 Uiso 1 1 calc R U . . .
H15B H 1.184814 0.394729 0.272616 0.119 Uiso 1 1 calc R U . . .
H15C H 1.129764 0.514309 0.284754 0.119 Uiso 1 1 calc R U . . .
C16 C 0.9290(4) 0.2899(3) 0.26120(7) 0.0749(10) Uani 1 1 d . . . . .
H16A H 1.010918 0.238913 0.259280 0.112 Uiso 1 1 calc R U . . .
H16B H 0.902745 0.323730 0.243150 0.112 Uiso 1 1 calc R U . . .
H16C H 0.848791 0.245492 0.267963 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8428(3) 0.4767(3) 0.28639(6) 0.0511(8) Uani 1 1 d . . . . .
C18 C 0.6984(3) 0.4422(3) 0.28407(6) 0.0529(8) Uani 1 1 d . . . . .
H18 H 0.672365 0.382257 0.271511 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5926(3) 0.4937(2) 0.29974(6) 0.0531(8) Uani 1 1 d . . . . .
H19 H 0.497399 0.467484 0.297707 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8684(3) 0.5820(3) 0.30054(6) 0.0558(8) Uani 1 1 d . . . . .
H20 H 0.958462 0.617999 0.299423 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7626(3) 0.6343(2) 0.31629(6) 0.0553(8) Uani 1 1 d . . . . .
H21 H 0.783410 0.704641 0.325595 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6261(3) 0.5846(2) 0.31857(6) 0.0478(8) Uani 1 1 d . . . . .
C23 C 0.5431(3) 0.6038(2) 0.34481(6) 0.0470(7) Uani 1 1 d . . . . .
C24 C 0.4626(3) 0.5118(3) 0.35545(6) 0.0507(8) Uani 1 1 d . . . . .
H24 H 0.428528 0.453404 0.343173 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4317(3) 0.5047(3) 0.38375(6) 0.0521(8) Uani 1 1 d . . . . .
H25 H 0.377612 0.441822 0.390248 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5713(3) 0.6983(2) 0.36305(7) 0.0611(9) Uani 1 1 d . . . . .
H26 H 0.610010 0.767309 0.355919 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5429(3) 0.6912(2) 0.39136(7) 0.0578(8) Uani 1 1 d . . . . .
H27 H 0.565424 0.754597 0.403139 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4811(3) 0.5911(2) 0.40265(6) 0.0499(8) Uani 1 1 d . . . . .
C29 C 0.2600(3) 0.5362(3) 0.44442(7) 0.0702(10) Uani 1 1 d . . . . .
H29A H 0.222893 0.546195 0.425134 0.084 Uiso 1 1 calc R U . . .
H29B H 0.265539 0.612906 0.453338 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1620(3) 0.4585(3) 0.46018(7) 0.0720(10) Uani 1 1 d . . . . .
H30A H 0.163258 0.380947 0.452202 0.108 Uiso 1 1 calc R U . . .
H30B H 0.065145 0.489280 0.458863 0.108 Uiso 1 1 calc R U . . .
H30C H 0.194092 0.455139 0.479688 0.108 Uiso 1 1 calc R U . . .
C31 C 0.5787(5) 0.6378(3) 0.47832(7) 0.0950(13) Uani 1 1 d . . . . .
H31A H 0.534271 0.566132 0.484969 0.114 Uiso 1 1 calc R U . . .
H31B H 0.682769 0.625877 0.478823 0.114 Uiso 1 1 calc R U . . .
C32 C 0.5461(5) 0.7298(3) 0.49681(7) 0.1017(13) Uani 1 1 d . . . . .
H32A H 0.580029 0.802776 0.489270 0.153 Uiso 1 1 calc R U . . .
H32B H 0.592930 0.715767 0.514941 0.153 Uiso 1 1 calc R U . . .
H32C H 0.443204 0.733819 0.498886 0.153 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
O3 C33 1.415(3) . ?
O3 C61 1.431(3) . ?
O4 C33 1.411(3) . ?
O4 C63 1.436(3) . ?
C33 C34 1.534(4) . ?
C33 C60 1.538(4) . ?
C34 C35 1.398(4) . ?
C34 C37 1.388(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9300 . ?
C36 C39 1.393(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(4) . ?
C39 C40 1.476(4) . ?
C40 C41 1.396(4) . ?
C40 C43 1.399(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C45 1.398(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(4) . ?
C45 C46 1.549(4) . ?
C46 C47 1.531(4) . ?
C46 C48 1.536(4) . ?
C46 C49 1.555(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.387(4) . ?
C49 C52 1.395(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9300 . ?
C51 C54 1.397(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(3) . ?
C54 C55 1.487(4) . ?
C55 C56 1.392(3) . ?
C55 C58 1.400(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.382(3) . ?
C57 H57 0.9300 . ?
C57 C60 1.381(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.393(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.463(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.485(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O1 C1 1.407(3) . ?
O1 C29 1.437(3) . ?
C1 O2 1.415(3) . ?
C1 C2 1.528(4) . ?
C1 C28 1.539(4) . ?
O2 C31 1.421(3) . ?
C2 C3 1.380(3) . ?
C2 C5 1.391(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C7 1.401(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(4) . ?
C7 C8 1.490(4) . ?
C8 C9 1.389(4) . ?
C8 C11 1.402(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C13 1.394(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C13 C14 1.549(4) . ?
C14 C15 1.542(4) . ?
C14 C16 1.535(4) . ?
C14 C17 1.550(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.391(4) . ?
C17 C20 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9300 . ?
C19 C22 1.392(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C22 C23 1.497(4) . ?
C23 C24 1.387(4) . ?
C23 C26 1.398(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C28 1.395(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.483(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.403(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
C33 O3 C61 113.4(2) . . ?
C33 O4 C63 114.8(2) . . ?
O3 C33 C34 113.8(2) . . ?
O3 C33 C60 107.8(2) . . ?
O4 C33 O3 112.1(2) . . ?
O4 C33 C34 108.1(2) . . ?
O4 C33 C60 113.6(2) . . ?
C34 C33 C60 101.1(2) . . ?
C35 C34 C33 117.3(2) . . ?
C37 C34 C33 122.1(2) . . ?
C37 C34 C35 117.1(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C39 121.6(3) . . ?
C39 C36 H36 119.2 . . ?
C34 C37 H37 119.6 . . ?
C38 C37 C34 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C36 C39 C38 116.2(3) . . ?
C36 C39 C40 119.0(3) . . ?
C38 C39 C40 122.6(3) . . ?
C41 C40 C39 124.1(3) . . ?
C41 C40 C43 115.3(3) . . ?
C43 C40 C39 118.6(3) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.4(3) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C45 121.3(3) . . ?
C45 C42 H42 119.4 . . ?
C40 C43 H43 119.4 . . ?
C44 C43 C40 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 122.5(3) . . ?
C45 C44 H44 118.7 . . ?
C42 C45 C46 122.2(3) . . ?
C44 C45 C42 115.4(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C49 98.2(2) . . ?
C47 C46 C45 111.9(2) . . ?
C47 C46 C48 107.5(3) . . ?
C47 C46 C49 113.4(2) . . ?
C48 C46 C45 113.3(2) . . ?
C48 C46 C49 112.4(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C46 120.5(2) . . ?
C50 C49 C52 115.6(3) . . ?
C52 C49 C46 121.5(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C54 120.6(3) . . ?
C54 C51 H51 119.7 . . ?
C49 C52 H52 119.4 . . ?
C53 C52 C49 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C51 C54 C55 119.3(2) . . ?
C53 C54 C51 115.9(3) . . ?
C53 C54 C55 122.4(2) . . ?
C56 C55 C54 124.1(3) . . ?
C56 C55 C58 115.7(3) . . ?
C58 C55 C54 118.1(2) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.7(3) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 119.4 . . ?
C60 C57 C56 121.1(3) . . ?
C60 C57 H57 119.4 . . ?
C55 C58 H58 119.0 . . ?
C59 C58 C55 122.0(3) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.5(3) . . ?
C60 C59 H59 119.7 . . ?
C57 C60 C33 122.4(2) . . ?
C57 C60 C59 117.4(3) . . ?
C59 C60 C33 117.5(2) . . ?
O3 C61 H61A 109.7 . . ?
O3 C61 H61B 109.7 . . ?
O3 C61 C62 109.8(3) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 H63A 109.8 . . ?
O4 C63 H63B 109.8 . . ?
O4 C63 C64 109.5(3) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 O1 C29 115.0(2) . . ?
O1 C1 O2 111.4(2) . . ?
O1 C1 C2 108.2(2) . . ?
O1 C1 C28 113.2(2) . . ?
O2 C1 C2 114.3(2) . . ?
O2 C1 C28 107.9(2) . . ?
C2 C1 C28 101.5(2) . . ?
C1 O2 C31 114.0(2) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 C5 117.6(3) . . ?
C5 C2 C1 117.3(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C7 121.4(3) . . ?
C7 C4 H4 119.3 . . ?
C2 C5 H5 119.7 . . ?
C6 C5 C2 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C4 C7 C8 123.0(3) . . ?
C6 C7 C4 115.7(3) . . ?
C6 C7 C8 118.9(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C11 115.6(3) . . ?
C11 C8 C7 123.3(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C13 121.8(3) . . ?
C13 C10 H10 119.1 . . ?
C8 C11 H11 119.3 . . ?
C12 C11 C8 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C10 C13 C14 119.5(3) . . ?
C12 C13 C10 115.4(3) . . ?
C12 C13 C14 122.8(3) . . ?
C13 C14 C17 98.2(2) . . ?
C15 C14 C13 112.9(3) . . ?
C15 C14 C17 111.8(2) . . ?
C16 C14 C13 112.6(2) . . ?
C16 C14 C15 108.0(3) . . ?
C16 C14 C17 113.2(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C14 121.6(3) . . ?
C20 C17 C14 120.3(3) . . ?
C20 C17 C18 115.4(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C22 120.9(3) . . ?
C22 C19 H19 119.5 . . ?
C17 C20 H20 119.4 . . ?
C21 C20 C17 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C19 C22 C23 122.0(3) . . ?
C21 C22 C19 115.8(3) . . ?
C21 C22 C23 119.8(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 C26 116.6(3) . . ?
C26 C23 C22 122.3(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C28 120.4(3) . . ?
C28 C25 H25 119.8 . . ?
C23 C26 H26 119.4 . . ?
C27 C26 C23 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C25 C28 C1 117.7(3) . . ?
C27 C28 C1 121.6(3) . . ?
C27 C28 C25 117.5(3) . . ?
O1 C29 H29A 110.0 . . ?
O1 C29 H29B 110.0 . . ?
O1 C29 C30 108.7(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 108.8 . . ?
O2 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 O2 113.7(3) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O3 C33 C34 C35 46.0(3) . . . . ?
O3 C33 C34 C37 -155.7(3) . . . . ?
O3 C33 C60 C57 -29.6(3) . . . . ?
O3 C33 C60 C59 169.8(2) . . . . ?
O4 C33 C34 C35 171.1(2) . . . . ?
O4 C33 C34 C37 -30.5(3) . . . . ?
O4 C33 C60 C57 -154.5(2) . . . . ?
O4 C33 C60 C59 44.9(3) . . . . ?
C33 O3 C61 C62 -166.4(3) . . . . ?
C33 O4 C63 C64 167.3(2) . . . . ?
C33 C34 C35 C36 146.8(3) . . . . ?
C33 C34 C37 C38 -146.6(3) . . . . ?
C34 C33 C60 C57 90.0(3) . . . . ?
C34 C33 C60 C59 -70.6(3) . . . . ?
C34 C35 C36 C39 0.4(4) . . . . ?
C34 C37 C38 C39 1.3(4) . . . . ?
C35 C34 C37 C38 11.8(4) . . . . ?
C35 C36 C39 C38 12.5(4) . . . . ?
C35 C36 C39 C40 -151.2(3) . . . . ?
C36 C39 C40 C41 -24.3(4) . . . . ?
C36 C39 C40 C43 138.7(3) . . . . ?
C37 C34 C35 C36 -12.6(4) . . . . ?
C37 C38 C39 C36 -13.4(4) . . . . ?
C37 C38 C39 C40 149.7(3) . . . . ?
C38 C39 C40 C41 173.1(2) . . . . ?
C38 C39 C40 C43 -23.9(4) . . . . ?
C39 C40 C41 C42 152.2(3) . . . . ?
C39 C40 C43 C44 -153.9(3) . . . . ?
C40 C41 C42 C45 0.8(4) . . . . ?
C40 C43 C44 C45 0.6(4) . . . . ?
C41 C40 C43 C44 10.6(4) . . . . ?
C41 C42 C45 C44 10.4(4) . . . . ?
C41 C42 C45 C46 -152.2(3) . . . . ?
C42 C45 C46 C47 -150.7(3) . . . . ?
C42 C45 C46 C48 -28.9(4) . . . . ?
C42 C45 C46 C49 90.0(3) . . . . ?
C43 C40 C41 C42 -11.3(4) . . . . ?
C43 C44 C45 C42 -11.1(4) . . . . ?
C43 C44 C45 C46 151.9(3) . . . . ?
C44 C45 C46 C47 47.5(4) . . . . ?
C44 C45 C46 C48 169.3(3) . . . . ?
C44 C45 C46 C49 -71.8(3) . . . . ?
C45 C46 C49 C50 -73.0(3) . . . . ?
C45 C46 C49 C52 88.9(3) . . . . ?
C46 C49 C50 C51 148.5(3) . . . . ?
C46 C49 C52 C53 -149.2(3) . . . . ?
C47 C46 C49 C50 168.8(3) . . . . ?
C47 C46 C49 C52 -29.3(4) . . . . ?
C48 C46 C49 C50 46.5(4) . . . . ?
C48 C46 C49 C52 -151.6(3) . . . . ?
C49 C50 C51 C54 1.1(4) . . . . ?
C49 C52 C53 C54 0.5(4) . . . . ?
C50 C49 C52 C53 13.6(4) . . . . ?
C50 C51 C54 C53 13.0(3) . . . . ?
C50 C51 C54 C55 -150.0(2) . . . . ?
C51 C54 C55 C56 -23.2(4) . . . . ?
C51 C54 C55 C58 139.6(2) . . . . ?
C52 C49 C50 C51 -14.4(4) . . . . ?
C52 C53 C54 C51 -13.8(4) . . . . ?
C52 C53 C54 C55 148.7(3) . . . . ?
C53 C54 C55 C56 174.9(2) . . . . ?
C53 C54 C55 C58 -22.3(3) . . . . ?
C54 C55 C56 C57 152.2(3) . . . . ?
C54 C55 C58 C59 -153.8(2) . . . . ?
C55 C56 C57 C60 1.5(4) . . . . ?
C55 C58 C59 C60 -0.4(4) . . . . ?
C56 C55 C58 C59 10.4(4) . . . . ?
C56 C57 C60 C33 -151.7(3) . . . . ?
C56 C57 C60 C59 8.9(4) . . . . ?
C58 C55 C56 C57 -11.0(4) . . . . ?
C58 C59 C60 C33 152.2(2) . . . . ?
C58 C59 C60 C57 -9.4(4) . . . . ?
C60 C33 C34 C35 -69.3(3) . . . . ?
C60 C33 C34 C37 89.0(3) . . . . ?
C61 O3 C33 O4 -55.6(3) . . . . ?
C61 O3 C33 C34 67.4(3) . . . . ?
C61 O3 C33 C60 178.7(2) . . . . ?
C63 O4 C33 O3 -63.4(3) . . . . ?
C63 O4 C33 C34 170.5(2) . . . . ?
C63 O4 C33 C60 59.1(3) . . . . ?
O1 C1 O2 C31 63.3(3) . . . . ?
O1 C1 C2 C3 30.3(3) . . . . ?
O1 C1 C2 C5 -171.0(2) . . . . ?
O1 C1 C28 C25 -44.5(3) . . . . ?
O1 C1 C28 C27 156.3(2) . . . . ?
C1 O1 C29 C30 -171.6(2) . . . . ?
C1 O2 C31 C32 -157.0(3) . . . . ?
C1 C2 C3 C4 146.9(3) . . . . ?
C1 C2 C5 C6 -146.8(3) . . . . ?
O2 C1 C2 C3 155.0(3) . . . . ?
O2 C1 C2 C5 -46.3(3) . . . . ?
O2 C1 C28 C25 -168.3(2) . . . . ?
O2 C1 C28 C27 32.5(4) . . . . ?
C2 C1 O2 C31 -59.7(3) . . . . ?
C2 C1 C28 C25 71.3(3) . . . . ?
C2 C1 C28 C27 -87.9(3) . . . . ?
C2 C3 C4 C7 -1.2(4) . . . . ?
C2 C5 C6 C7 -0.9(4) . . . . ?
C3 C2 C5 C6 12.8(4) . . . . ?
C3 C4 C7 C6 12.8(4) . . . . ?
C3 C4 C7 C8 -149.3(3) . . . . ?
C4 C7 C8 C9 24.8(4) . . . . ?
C4 C7 C8 C11 -173.0(2) . . . . ?
C5 C2 C3 C4 -11.7(4) . . . . ?
C5 C6 C7 C4 -11.7(4) . . . . ?
C5 C6 C7 C8 151.2(3) . . . . ?
C6 C7 C8 C9 -136.8(3) . . . . ?
C6 C7 C8 C11 25.4(4) . . . . ?
C7 C8 C9 C10 154.2(3) . . . . ?
C7 C8 C11 C12 -152.7(3) . . . . ?
C8 C9 C10 C13 -1.5(4) . . . . ?
C8 C11 C12 C13 -0.1(4) . . . . ?
C9 C8 C11 C12 10.0(4) . . . . ?
C9 C10 C13 C12 11.3(4) . . . . ?
C9 C10 C13 C14 -151.9(3) . . . . ?
C10 C13 C14 C15 -171.0(3) . . . . ?
C10 C13 C14 C16 -48.3(4) . . . . ?
C10 C13 C14 C17 71.1(3) . . . . ?
C11 C8 C9 C10 -9.3(4) . . . . ?
C11 C12 C13 C10 -10.5(4) . . . . ?
C11 C12 C13 C14 152.1(3) . . . . ?
C12 C13 C14 C15 27.1(4) . . . . ?
C12 C13 C14 C16 149.7(3) . . . . ?
C12 C13 C14 C17 -90.9(3) . . . . ?
C13 C14 C17 C18 -87.4(3) . . . . ?
C13 C14 C17 C20 73.0(3) . . . . ?
C14 C17 C18 C19 147.8(3) . . . . ?
C14 C17 C20 C21 -148.3(3) . . . . ?
C15 C14 C17 C18 153.8(3) . . . . ?
C15 C14 C17 C20 -45.7(4) . . . . ?
C16 C14 C17 C18 31.5(4) . . . . ?
C16 C14 C17 C20 -168.0(3) . . . . ?
C17 C18 C19 C22 0.7(4) . . . . ?
C17 C20 C21 C22 -0.3(4) . . . . ?
C18 C17 C20 C21 13.3(4) . . . . ?
C18 C19 C22 C21 12.4(4) . . . . ?
C18 C19 C22 C23 -149.8(3) . . . . ?
C19 C22 C23 C24 20.2(4) . . . . ?
C19 C22 C23 C26 -176.6(2) . . . . ?
C20 C17 C18 C19 -13.6(4) . . . . ?
C20 C21 C22 C19 -12.7(4) . . . . ?
C20 C21 C22 C23 150.0(3) . . . . ?
C21 C22 C23 C24 -141.3(3) . . . . ?
C21 C22 C23 C26 21.8(4) . . . . ?
C22 C23 C24 C25 154.0(2) . . . . ?
C22 C23 C26 C27 -152.6(3) . . . . ?
C23 C24 C25 C28 0.1(4) . . . . ?
C23 C26 C27 C28 -2.0(4) . . . . ?
C24 C23 C26 C27 11.0(4) . . . . ?
C24 C25 C28 C1 -151.0(3) . . . . ?
C24 C25 C28 C27 9.1(4) . . . . ?
C26 C23 C24 C25 -10.1(4) . . . . ?
C26 C27 C28 C1 151.1(3) . . . . ?
C26 C27 C28 C25 -8.2(4) . . . . ?
C28 C1 O2 C31 -171.8(3) . . . . ?
C28 C1 C2 C3 -89.1(3) . . . . ?
C28 C1 C2 C5 69.6(3) . . . . ?
C29 O1 C1 O2 61.6(3) . . . . ?
C29 O1 C1 C2 -172.0(2) . . . . ?
C29 O1 C1 C28 -60.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2479720'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2diols-[1,1][3]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C46 H44 O6'
_chemical_formula_weight         692.81
_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 0.0137 0.0067 '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 0.0389 0.0241 '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                   9.6955(8)
_cell_length_b                   12.4871(9)
_cell_length_c                   15.6271(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.093(3)
_cell_angle_gamma                90
_cell_volume                     1892.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    260.00
_cell_measurement_theta_max      57.16
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.7728.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13626
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        52.976
_diffrn_reflns_theta_max         52.976
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      260.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                5439
_reflns_number_total             6185
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.57(19)
_refine_ls_extinction_coef       0.0154(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.131
_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)+(0.0615P)²+1.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1771
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.6801(4) 0.3856(3) 0.7117(2) 0.0468(9) Uani 1 1 d . . . . .
H1 H 0.609178 0.354516 0.725766 0.070 Uiso 1 1 calc R U . . .
C1 C 0.6464(6) 0.4755(4) 0.6607(3) 0.0392(11) Uani 1 1 d . . . . .
O2 O 0.5900(4) 0.5577(3) 0.7114(2) 0.0485(9) Uani 1 1 d . . . . .
H2 H 0.643188 0.571717 0.750713 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5442(6) 0.4474(4) 0.5900(3) 0.0410(11) Uani 1 1 d . . . . .
O3 O 0.8773(4) 0.4293(3) -0.1608(2) 0.0495(9) Uani 1 1 d . . . . .
H3 H 0.820748 0.411305 -0.197129 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4477(6) 0.5208(4) 0.5614(3) 0.0434(12) Uani 1 1 d . . . . .
H3A H 0.423576 0.578181 0.596271 0.052 Uiso 1 1 calc R U . . .
O4 O 0.7949(4) 0.6048(3) -0.1633(2) 0.0483(9) Uani 1 1 d . . . . .
H4 H 0.867702 0.631670 -0.179119 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3866(6) 0.5104(4) 0.4818(3) 0.0460(13) Uani 1 1 d . . . . .
H4A H 0.320712 0.560044 0.464364 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5661(6) 0.3560(4) 0.5409(3) 0.0461(13) Uani 1 1 d . . . . .
H5 H 0.622185 0.301453 0.561816 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5048(6) 0.3457(4) 0.4610(3) 0.0472(13) Uani 1 1 d . . . . .
H6 H 0.519198 0.283556 0.429416 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4226(6) 0.4262(4) 0.4272(3) 0.0417(12) Uani 1 1 d . . . . .
C8 C 0.3997(5) 0.4317(4) 0.3334(3) 0.0398(11) Uani 1 1 d . . . . .
C9 C 0.4196(6) 0.5291(4) 0.2918(3) 0.0462(13) Uani 1 1 d . . . . .
H9 H 0.422014 0.591756 0.323915 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4357(6) 0.5350(4) 0.2052(4) 0.0482(13) Uani 1 1 d . . . . .
H10 H 0.447521 0.601526 0.179584 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3837(6) 0.3416(4) 0.2816(3) 0.0433(12) Uani 1 1 d . . . . .
H11 H 0.361935 0.276267 0.306736 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3992(6) 0.3471(4) 0.1942(3) 0.0440(12) Uani 1 1 d . . . . .
H12 H 0.385762 0.285927 0.161291 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4347(5) 0.4428(4) 0.1541(3) 0.0425(12) Uani 1 1 d . . . . .
C14 C 0.4979(6) 0.4491(4) 0.0673(3) 0.0423(12) Uani 1 1 d . . . . .
C15 C 0.4975(7) 0.5430(5) 0.0197(3) 0.0524(14) Uani 1 1 d . . . . .
H15 H 0.431477 0.595104 0.031130 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5924(6) 0.5607(5) -0.0438(3) 0.0503(13) Uani 1 1 d . . . . .
H16 H 0.590665 0.625183 -0.073621 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5852(6) 0.3680(4) 0.0384(3) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.578726 0.300444 0.063050 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6815(6) 0.3849(4) -0.0259(3) 0.0434(12) Uani 1 1 d . . . . .
H18 H 0.739359 0.329495 -0.042945 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6913(6) 0.4839(4) -0.0644(3) 0.0423(12) Uani 1 1 d . . . . .
C20 C 0.8232(6) 0.5137(4) -0.1117(3) 0.0428(12) Uani 1 1 d . . . . .
C21 C 0.9274(6) 0.5394(4) -0.0400(3) 0.0439(12) Uani 1 1 d . . . . .
C22 C 0.9189(7) 0.6346(5) 0.0041(4) 0.0564(16) Uani 1 1 d . . . . .
H22 H 0.872713 0.692276 -0.020360 0.068 Uiso 1 1 calc R U . . .
C23 C 0.9782(7) 0.6459(5) 0.0844(4) 0.0577(16) Uani 1 1 d . . . . .
H23 H 0.968228 0.710070 0.113913 0.069 Uiso 1 1 calc R U . . .
C24 C 1.0139(6) 0.4605(5) -0.0084(3) 0.0495(13) Uani 1 1 d . . . . .
H24 H 1.030887 0.399413 -0.040763 0.059 Uiso 1 1 calc R U . . .
C25 C 1.0756(6) 0.4721(5) 0.0714(3) 0.0507(13) Uani 1 1 d . . . . .
H25 H 1.133354 0.418249 0.091648 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0529(6) 0.5620(5) 0.1217(3) 0.0457(12) Uani 1 1 d . . . . .
C27 C 1.0754(6) 0.5608(5) 0.2164(3) 0.0460(12) Uani 1 1 d . . . . .
C28 C 1.0826(7) 0.6536(5) 0.2651(3) 0.0494(14) Uani 1 1 d . . . . .
H28 H 1.100914 0.718758 0.238638 0.059 Uiso 1 1 calc R U . . .
C29 C 1.0628(7) 0.6501(4) 0.3528(4) 0.0529(14) Uani 1 1 d . . . . .
H29 H 1.069281 0.713224 0.384060 0.064 Uiso 1 1 calc R U . . .
C30 C 1.0665(7) 0.4658(5) 0.2600(3) 0.0496(14) Uani 1 1 d . . . . .
H30 H 1.074064 0.401854 0.229777 0.060 Uiso 1 1 calc R U . . .
C31 C 1.0467(6) 0.4621(4) 0.3471(3) 0.0488(13) Uani 1 1 d . . . . .
H31 H 1.041907 0.396062 0.374435 0.059 Uiso 1 1 calc R U . . .
C32 C 1.0337(5) 0.5556(4) 0.3953(3) 0.0419(12) Uani 1 1 d . . . . .
C33 C 0.9655(5) 0.5508(4) 0.4808(3) 0.0413(12) Uani 1 1 d . . . . .
C34 C 0.9820(6) 0.4635(4) 0.5356(3) 0.0438(12) Uani 1 1 d . . . . .
H34 H 1.056679 0.417709 0.528290 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8879(6) 0.4442(4) 0.6011(3) 0.0434(12) Uani 1 1 d . . . . .
H35 H 0.900590 0.385982 0.637339 0.052 Uiso 1 1 calc R U . . .
C36 C 0.8640(6) 0.6240(4) 0.5002(3) 0.0484(14) Uani 1 1 d . . . . .
H36 H 0.859045 0.687585 0.469387 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7684(6) 0.6048(4) 0.5649(3) 0.0472(13) Uani 1 1 d . . . . .
H37 H 0.699725 0.654837 0.576220 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7756(6) 0.5114(4) 0.6125(3) 0.0409(12) Uani 1 1 d . . . . .
O6 O 1.0308(5) 0.7017(4) -0.2147(3) 0.0744(14) Uani 1 1 d . . . . .
C43 C 1.1535(8) 0.7320(9) -0.1708(5) 0.089(3) Uani 1 1 d . . . . .
H43A H 1.187981 0.672512 -0.137069 0.106 Uiso 1 1 calc R U . . .
H43B H 1.135284 0.791688 -0.132816 0.106 Uiso 1 1 calc R U . . .
C44 C 1.2532(12) 0.7622(18) -0.2350(7) 0.192(9) Uani 1 1 d . . . . .
H44A H 1.341441 0.728585 -0.223134 0.231 Uiso 1 1 calc R U . . .
H44B H 1.265934 0.839236 -0.235109 0.231 Uiso 1 1 calc R U . . .
C45 C 1.2001(11) 0.7264(11) -0.3175(7) 0.119(4) Uani 1 1 d . . . . .
H45A H 1.264768 0.678060 -0.344822 0.143 Uiso 1 1 calc R U . . .
H45B H 1.184276 0.787029 -0.355100 0.143 Uiso 1 1 calc R U . . .
C46 C 1.0686(10) 0.6706(7) -0.2988(5) 0.084(2) Uani 1 1 d . . . . .
H46A H 0.997916 0.691567 -0.339492 0.100 Uiso 1 1 calc R U . . .
H46B H 1.080817 0.593627 -0.301939 0.100 Uiso 1 1 calc R U . . .
O5 O 0.4402(5) 0.2895(4) 0.7669(4) 0.0784(15) Uani 1 1 d . . . . .
C39 C 0.3748(11) 0.3469(10) 0.8346(5) 0.108(3) Uani 1 1 d . . . . .
H39A H 0.440570 0.392723 0.863757 0.129 Uiso 1 1 calc R U . . .
H39B H 0.335199 0.297758 0.875882 0.129 Uiso 1 1 calc R U . . .
C40 C 0.2654(12) 0.4117(11) 0.7932(8) 0.128(4) Uani 1 1 d . . . . .
H40A H 0.187068 0.420864 0.831082 0.153 Uiso 1 1 calc R U . . .
H40B H 0.300024 0.481708 0.776958 0.153 Uiso 1 1 calc R U . . .
C41 C 0.2272(9) 0.3481(9) 0.7170(6) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.135131 0.318714 0.723183 0.120 Uiso 1 1 calc R U . . .
H41B H 0.229706 0.392135 0.665877 0.120 Uiso 1 1 calc R U . . .
C42 C 0.3303(9) 0.2612(7) 0.7116(6) 0.091(3) Uani 1 1 d . . . . .
H42A H 0.289864 0.193715 0.729163 0.110 Uiso 1 1 calc R U . . .
H42B H 0.363409 0.253915 0.653312 0.110 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
O1 H1 0.8200 . ?
O1 C1 1.414(6) . ?
C1 O2 1.407(6) . ?
C1 C2 1.524(7) . ?
C1 C38 1.530(8) . ?
O2 H2 0.8200 . ?
C2 C3 1.384(7) . ?
C2 C5 1.392(7) . ?
O3 H3 0.8200 . ?
O3 C20 1.406(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.383(7) . ?
O4 H4 0.8200 . ?
O4 C20 1.421(6) . ?
C4 H4A 0.9300 . ?
C4 C7 1.399(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(8) . ?
C7 C8 1.483(7) . ?
C8 C9 1.392(7) . ?
C8 C11 1.395(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(8) . ?
C10 H10 0.9300 . ?
C10 C13 1.401(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(8) . ?
C13 C14 1.493(7) . ?
C14 C15 1.388(8) . ?
C14 C17 1.395(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(8) . ?
C16 H16 0.9300 . ?
C16 C19 1.395(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C19 C20 1.523(8) . ?
C20 C21 1.541(7) . ?
C21 C22 1.377(8) . ?
C21 C24 1.384(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C26 1.400(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(8) . ?
C26 C27 1.495(7) . ?
C27 C28 1.389(8) . ?
C27 C30 1.371(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9300 . ?
C29 C32 1.383(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(8) . ?
C32 C33 1.493(7) . ?
C33 C34 1.395(7) . ?
C33 C36 1.377(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(8) . ?
C35 H35 0.9300 . ?
C35 C38 1.386(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(7) . ?
O6 C43 1.423(8) . ?
O6 C46 1.418(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.444(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.459(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.482(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
O5 C39 1.427(12) . ?
O5 C42 1.416(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.482(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.480(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.477(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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
C1 O1 H1 109.5 . . ?
O1 C1 C2 112.0(4) . . ?
O1 C1 C38 108.7(4) . . ?
O2 C1 O1 110.6(4) . . ?
O2 C1 C2 108.8(4) . . ?
O2 C1 C38 112.5(4) . . ?
C2 C1 C38 104.0(4) . . ?
C1 O2 H2 109.5 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C5 118.0(4) . . ?
C5 C2 C1 119.2(5) . . ?
C20 O3 H3 109.5 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3A 119.4 . . ?
C20 O4 H4 109.5 . . ?
C3 C4 H4A 119.6 . . ?
C3 C4 C7 120.8(5) . . ?
C7 C4 H4A 119.6 . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C4 C7 C8 122.0(5) . . ?
C6 C7 C4 117.2(4) . . ?
C6 C7 C8 119.7(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C11 116.6(4) . . ?
C11 C8 C7 123.5(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C13 121.3(5) . . ?
C13 C10 H10 119.3 . . ?
C8 C11 H11 119.2 . . ?
C12 C11 C8 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C10 C13 C14 118.2(5) . . ?
C12 C13 C10 116.8(5) . . ?
C12 C13 C14 123.8(5) . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 C17 116.2(5) . . ?
C17 C14 C13 120.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C19 121.2(5) . . ?
C19 C16 H16 119.4 . . ?
C14 C17 H17 118.9 . . ?
C18 C17 C14 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C16 C19 C20 121.5(5) . . ?
C18 C19 C16 117.9(5) . . ?
C18 C19 C20 119.2(5) . . ?
O3 C20 O4 111.2(4) . . ?
O3 C20 C19 113.3(4) . . ?
O3 C20 C21 108.0(4) . . ?
O4 C20 C19 108.0(4) . . ?
O4 C20 C21 111.8(4) . . ?
C19 C20 C21 104.4(4) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 C24 118.3(5) . . ?
C24 C21 C20 120.5(5) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C26 121.0(5) . . ?
C26 C23 H23 119.5 . . ?
C21 C24 H24 119.8 . . ?
C21 C24 C25 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C23 C26 C27 119.6(5) . . ?
C25 C26 C23 116.9(5) . . ?
C25 C26 C27 121.9(5) . . ?
C28 C27 C26 122.8(5) . . ?
C30 C27 C26 119.4(5) . . ?
C30 C27 C28 116.9(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 118.9 . . ?
C32 C29 C28 122.1(5) . . ?
C32 C29 H29 118.9 . . ?
C27 C30 H30 119.0 . . ?
C27 C30 C31 121.9(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C29 C32 C31 115.8(5) . . ?
C29 C32 C33 123.8(5) . . ?
C31 C32 C33 119.3(5) . . ?
C34 C33 C32 122.0(5) . . ?
C36 C33 C32 119.2(5) . . ?
C36 C33 C34 117.7(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C38 C35 C34 120.4(5) . . ?
C38 C35 H35 119.8 . . ?
C33 C36 H36 119.3 . . ?
C33 C36 C37 121.5(5) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C35 C38 C1 122.0(5) . . ?
C37 C38 C1 118.1(5) . . ?
C37 C38 C35 118.6(5) . . ?
C46 O6 C43 107.6(6) . . ?
O6 C43 H43A 110.3 . . ?
O6 C43 H43B 110.3 . . ?
O6 C43 C44 107.2(7) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
C43 C44 C45 107.3(9) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C44 C45 H45A 110.6 . . ?
C44 C45 H45B 110.6 . . ?
C44 C45 C46 105.8(8) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
O6 C46 C45 106.1(7) . . ?
O6 C46 H46A 110.5 . . ?
O6 C46 H46B 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C42 O5 C39 104.1(6) . . ?
O5 C39 H39A 110.6 . . ?
O5 C39 H39B 110.6 . . ?
O5 C39 C40 105.7(7) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 C39 103.6(9) . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 C40 105.8(8) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
O5 C42 C41 106.9(7) . . ?
O5 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?

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
O1 C1 C2 C3 147.6(5) . . . . ?
O1 C1 C2 C5 -46.3(7) . . . . ?
O1 C1 C38 C35 19.1(6) . . . . ?
O1 C1 C38 C37 -174.0(4) . . . . ?
C1 C2 C3 C4 158.9(5) . . . . ?
C1 C2 C5 C6 -159.1(5) . . . . ?
O2 C1 C2 C3 25.0(7) . . . . ?
O2 C1 C2 C5 -168.9(5) . . . . ?
O2 C1 C38 C35 141.9(5) . . . . ?
O2 C1 C38 C37 -51.2(6) . . . . ?
C2 C1 C38 C35 -100.4(5) . . . . ?
C2 C1 C38 C37 66.5(5) . . . . ?
C2 C3 C4 C7 -1.2(9) . . . . ?
C2 C5 C6 C7 1.1(9) . . . . ?
O3 C20 C21 C22 163.5(5) . . . . ?
O3 C20 C21 C24 -28.4(7) . . . . ?
C3 C2 C5 C6 7.4(8) . . . . ?
C3 C4 C7 C6 9.6(8) . . . . ?
C3 C4 C7 C8 -158.1(5) . . . . ?
O4 C20 C21 C22 40.9(7) . . . . ?
O4 C20 C21 C24 -151.0(5) . . . . ?
C4 C7 C8 C9 37.1(8) . . . . ?
C4 C7 C8 C11 -154.9(6) . . . . ?
C5 C2 C3 C4 -7.4(8) . . . . ?
C5 C6 C7 C4 -9.6(9) . . . . ?
C5 C6 C7 C8 158.4(5) . . . . ?
C6 C7 C8 C9 -130.3(6) . . . . ?
C6 C7 C8 C11 37.7(8) . . . . ?
C7 C8 C9 C10 162.8(5) . . . . ?
C7 C8 C11 C12 -162.5(5) . . . . ?
C8 C9 C10 C13 -0.8(9) . . . . ?
C8 C11 C12 C13 1.4(9) . . . . ?
C9 C8 C11 C12 5.7(8) . . . . ?
C9 C10 C13 C12 7.9(8) . . . . ?
C9 C10 C13 C14 -159.9(5) . . . . ?
C10 C13 C14 C15 -31.1(8) . . . . ?
C10 C13 C14 C17 135.0(6) . . . . ?
C11 C8 C9 C10 -6.0(8) . . . . ?
C11 C12 C13 C10 -8.2(8) . . . . ?
C11 C12 C13 C14 158.9(5) . . . . ?
C12 C13 C14 C15 162.0(6) . . . . ?
C12 C13 C14 C17 -31.8(8) . . . . ?
C13 C14 C15 C16 157.2(5) . . . . ?
C13 C14 C17 C18 -157.5(5) . . . . ?
C14 C15 C16 C19 1.5(9) . . . . ?
C14 C17 C18 C19 -1.2(8) . . . . ?
C15 C14 C17 C18 9.5(8) . . . . ?
C15 C16 C19 C18 7.1(8) . . . . ?
C15 C16 C19 C20 -159.5(5) . . . . ?
C16 C19 C20 O3 -152.2(5) . . . . ?
C16 C19 C20 O4 -28.5(6) . . . . ?
C16 C19 C20 C21 90.6(6) . . . . ?
C17 C14 C15 C16 -9.5(8) . . . . ?
C17 C18 C19 C16 -7.2(8) . . . . ?
C17 C18 C19 C20 159.7(5) . . . . ?
C18 C19 C20 O3 41.4(6) . . . . ?
C18 C19 C20 O4 165.0(4) . . . . ?
C18 C19 C20 C21 -75.8(5) . . . . ?
C19 C20 C21 C22 -75.6(6) . . . . ?
C19 C20 C21 C24 92.5(6) . . . . ?
C20 C21 C22 C23 158.7(6) . . . . ?
C20 C21 C24 C25 -159.9(6) . . . . ?
C21 C22 C23 C26 2.4(10) . . . . ?
C21 C24 C25 C26 0.0(9) . . . . ?
C22 C21 C24 C25 8.5(9) . . . . ?
C22 C23 C26 C25 6.0(9) . . . . ?
C22 C23 C26 C27 -159.8(6) . . . . ?
C23 C26 C27 C28 -29.2(9) . . . . ?
C23 C26 C27 C30 139.9(6) . . . . ?
C24 C21 C22 C23 -9.7(9) . . . . ?
C24 C25 C26 C23 -7.2(9) . . . . ?
C24 C25 C26 C27 158.3(6) . . . . ?
C25 C26 C27 C28 165.7(6) . . . . ?
C25 C26 C27 C30 -25.2(9) . . . . ?
C26 C27 C28 C29 160.9(6) . . . . ?
C26 C27 C30 C31 -161.1(6) . . . . ?
C27 C28 C29 C32 -0.7(10) . . . . ?
C27 C30 C31 C32 0.5(10) . . . . ?
C28 C27 C30 C31 8.6(9) . . . . ?
C28 C29 C32 C31 9.6(9) . . . . ?
C28 C29 C32 C33 -158.2(6) . . . . ?
C29 C32 C33 C34 -155.9(6) . . . . ?
C29 C32 C33 C36 36.3(8) . . . . ?
C30 C27 C28 C29 -8.5(9) . . . . ?
C30 C31 C32 C29 -9.5(8) . . . . ?
C30 C31 C32 C33 158.9(6) . . . . ?
C31 C32 C33 C34 36.7(7) . . . . ?
C31 C32 C33 C36 -131.1(6) . . . . ?
C32 C33 C34 C35 -160.1(5) . . . . ?
C32 C33 C36 C37 159.6(5) . . . . ?
C33 C34 C35 C38 0.4(8) . . . . ?
C33 C36 C37 C38 1.1(8) . . . . ?
C34 C33 C36 C37 -8.7(8) . . . . ?
C34 C35 C38 C1 158.8(5) . . . . ?
C34 C35 C38 C37 -8.1(8) . . . . ?
C36 C33 C34 C35 7.9(7) . . . . ?
C36 C37 C38 C1 -160.0(5) . . . . ?
C36 C37 C38 C35 7.3(8) . . . . ?
C38 C1 C2 C3 -95.1(6) . . . . ?
C38 C1 C2 C5 71.0(6) . . . . ?
O6 C43 C44 C45 -12.9(18) . . . . ?
C43 O6 C46 C45 -24.7(10) . . . . ?
C43 C44 C45 C46 -2.1(18) . . . . ?
C44 C45 C46 O6 16.4(14) . . . . ?
C46 O6 C43 C44 23.6(13) . . . . ?
O5 C39 C40 C41 28.8(11) . . . . ?
C39 O5 C42 C41 32.4(10) . . . . ?
C39 C40 C41 C42 -8.8(11) . . . . ?
C40 C41 C42 O5 -14.2(10) . . . . ?
C42 O5 C39 C40 -38.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20220921bl_0m
_database_code_depnum_ccdc_archive 'CCDC 2479725'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2ketones-[1,1][4]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C50 H32 O2), 4(C H2 Cl2)'
_chemical_formula_sum            'C154 H104 Cl8 O6'
_chemical_formula_weight         2333.97
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_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                   10.2450(7)
_cell_length_b                   14.4312(10)
_cell_length_c                   22.1091(16)
_cell_angle_alpha                108.872(2)
_cell_angle_beta                 94.103(3)
_cell_angle_gamma                98.397(2)
_cell_volume                     3035.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      65.12
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49183
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.812
_diffrn_reflns_theta_min         1.501
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11866
_reflns_number_total             14931
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         14931
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.097
_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)+(0.1249P)²+1.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C76 = Cl2-C76
 1.76 with sigma of 0.02
 Cl5-C78 = Cl6-C78
 1.76 with sigma of 0.02
 C77A-Cl4A
 1.76 with sigma of 0.02
 Cl3A-C77A
 1.76 with sigma of 0.02
 C77-Cl4
 1.76 with sigma of 0.02
 Cl4A-C77A \\sim Cl3-C77
 with sigma of 0.02
 Cl4-C77 \\sim Cl3A-C77A
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl4A-Cl3A
 with sigma of 0.02
 Cl1A-C76A \\sim Cl1-C76 \\sim Cl2A-C76A \\sim Cl2-C76
 with sigma of 0.02
3. Rigid bond restraints
 Cl4A, C77A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl4A \\sim C77A \\sim Cl3 \\sim Cl4 \\sim C77: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim Cl2 \\sim C76 \\sim Cl1A \\sim Cl2A \\sim C76A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim Cl4 \\sim C77: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C77A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Cl3A, Cl4A, C77A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl1A, Cl2A, C76A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl1, Cl2, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl3, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl3, Cl4, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C76A)=Sof(H76C)=Sof(H76D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(1)
 Fixed Sof: Cl3A(0.25) Cl4A(0.25) C77A(0.25) H77A(0.25) H77B(0.25) Cl3(0.25)
 Cl4(0.25) C77(0.25) H77C(0.25) H77D(0.25) Cl5(0.5) Cl6(0.5) C78(0.5) H78A(0.5)
 H78B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C77A(H77A,H77B), C77(H77C,H77D), C78(H78A,H78B), C76(H76A,H76B), C76A(H76C,
 H76D)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72),
  C73(H73), C74(H74)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.69551(15) 0.45566(11) 0.76750(7) 0.0485(4) Uani 1 1 d . . . . .
C1 C 0.79044(18) 0.52190(14) 0.79156(9) 0.0363(4) Uani 1 1 d . . . . .
C2 C 1.69929(16) 1.47078(13) 1.08023(9) 0.0323(3) Uani 1 1 d . . . . .
O2 O 1.78288(13) 1.54601(10) 1.09550(7) 0.0398(3) Uani 1 1 d . . . . .
C3 C 0.86557(17) 0.57669(13) 0.75431(9) 0.0344(4) Uani 1 1 d . . . . .
C4 C 0.80283(17) 0.59044(14) 0.70079(8) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.717738 0.555186 0.683069 0.042 Uiso 1 1 calc R U . . .
C5 C 0.86564(18) 0.65606(14) 0.67353(8) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.821255 0.665905 0.638538 0.042 Uiso 1 1 calc R U . . .
C6 C 0.99754(18) 0.62456(16) 0.77708(10) 0.0414(4) Uani 1 1 d . . . . .
H6 H 1.042107 0.614390 0.811896 0.050 Uiso 1 1 calc R U . . .
C7 C 1.06169(18) 0.68659(16) 0.74824(10) 0.0405(4) Uani 1 1 d . . . . .
H7 H 1.150752 0.714930 0.762339 0.049 Uiso 1 1 calc R U . . .
C8 C 0.99520(17) 0.70766(13) 0.69815(8) 0.0326(4) Uani 1 1 d . . . . .
C9 C 1.06038(17) 0.79359(13) 0.68149(8) 0.0329(4) Uani 1 1 d . . . . .
C10 C 0.98848(17) 0.86658(14) 0.67670(8) 0.0350(4) Uani 1 1 d . . . . .
H10 H 0.896146 0.851101 0.668608 0.042 Uiso 1 1 calc R U . . .
C11 C 1.05249(18) 0.96179(14) 0.68379(8) 0.0354(4) Uani 1 1 d . . . . .
H11 H 1.002654 1.008925 0.679802 0.042 Uiso 1 1 calc R U . . .
C12 C 1.19899(18) 0.81519(14) 0.68388(8) 0.0355(4) Uani 1 1 d . . . . .
H12 H 1.248547 0.765025 0.680450 0.043 Uiso 1 1 calc R U . . .
C13 C 1.26292(17) 0.91020(14) 0.69129(8) 0.0333(4) Uani 1 1 d . . . . .
H13 H 1.354905 0.922857 0.692555 0.040 Uiso 1 1 calc R U . . .
C14 C 1.19153(17) 0.98778(13) 0.69693(7) 0.0316(3) Uani 1 1 d . . . . .
C15 C 1.25947(16) 1.09227(13) 0.73043(8) 0.0299(3) Uani 1 1 d . . . . .
C16 C 1.39511(18) 1.12507(14) 0.73091(8) 0.0341(4) Uani 1 1 d . . . . .
H16 H 1.439913 1.089395 0.698563 0.041 Uiso 1 1 calc R U . . .
C17 C 1.46386(17) 1.21022(13) 0.77905(8) 0.0325(4) Uani 1 1 d . . . . .
H17 H 1.553678 1.231484 0.778210 0.039 Uiso 1 1 calc R U . . .
C18 C 1.19220(17) 1.15533(13) 0.77437(8) 0.0324(3) Uani 1 1 d . . . . .
H18 H 1.099939 1.140571 0.770856 0.039 Uiso 1 1 calc R U . . .
C19 C 1.26038(17) 1.23936(13) 0.82304(9) 0.0334(4) Uani 1 1 d . . . . .
H19 H 1.213719 1.279655 0.852196 0.040 Uiso 1 1 calc R U . . .
C20 C 1.39909(16) 1.26408(12) 0.82866(8) 0.0299(3) Uani 1 1 d . . . . .
C21 C 1.47354(16) 1.32976(12) 0.89195(8) 0.0295(3) Uani 1 1 d . . . . .
C22 C 1.42907(17) 1.31237(14) 0.94627(9) 0.0348(4) Uani 1 1 d . . . . .
H22 H 1.349714 1.268727 0.941621 0.042 Uiso 1 1 calc R U . . .
C23 C 1.50036(17) 1.35856(14) 1.00661(9) 0.0346(4) Uani 1 1 d . . . . .
H23 H 1.470042 1.344373 1.041856 0.041 Uiso 1 1 calc R U . . .
C24 C 1.58946(17) 1.39951(13) 0.90052(9) 0.0329(4) Uani 1 1 d . . . . .
H24 H 1.620399 1.413012 0.865182 0.040 Uiso 1 1 calc R U . . .
C25 C 1.65886(16) 1.44892(13) 0.96200(9) 0.0325(3) Uani 1 1 d . . . . .
H25 H 1.733494 1.497437 0.967508 0.039 Uiso 1 1 calc R U . . .
C26 C 1.61808(16) 1.42667(12) 1.01512(8) 0.0307(3) Uani 1 1 d . . . . .
C27 C 1.67043(17) 1.41001(14) 1.12350(9) 0.0352(4) Uani 1 1 d . . . . .
C28 C 1.69825(19) 1.31350(15) 1.10379(10) 0.0408(4) Uani 1 1 d . . . . .
H28 H 1.752640 1.294458 1.071692 0.049 Uiso 1 1 calc R U . . .
C29 C 1.64502(19) 1.24626(15) 1.13195(10) 0.0410(4) Uani 1 1 d . . . . .
H29 H 1.665364 1.182547 1.118982 0.049 Uiso 1 1 calc R U . . .
C30 C 1.59902(19) 1.43999(14) 1.17516(9) 0.0390(4) Uani 1 1 d . . . . .
H30 H 1.586963 1.505778 1.191117 0.047 Uiso 1 1 calc R U . . .
C31 C 1.5452(2) 1.37193(15) 1.20332(9) 0.0406(4) Uani 1 1 d . . . . .
H31 H 1.498084 1.392809 1.238243 0.049 Uiso 1 1 calc R U . . .
C32 C 1.56142(18) 1.27219(15) 1.17945(9) 0.0372(4) Uani 1 1 d . . . . .
C33 C 1.47805(19) 1.18980(15) 1.19330(8) 0.0383(4) Uani 1 1 d . . . . .
C34 C 1.5207(2) 1.09913(17) 1.18455(11) 0.0472(5) Uani 1 1 d . . . . .
H34 H 1.610828 1.096575 1.184493 0.057 Uiso 1 1 calc R U . . .
C35 C 1.4305(2) 1.01305(17) 1.17595(11) 0.0459(5) Uani 1 1 d . . . . .
H35 H 1.461436 0.953804 1.170668 0.055 Uiso 1 1 calc R U . . .
C36 C 1.3458(2) 1.19300(15) 1.20286(9) 0.0409(4) Uani 1 1 d . . . . .
H36 H 1.317474 1.254033 1.215569 0.049 Uiso 1 1 calc R U . . .
C37 C 1.2553(2) 1.10648(15) 1.19374(9) 0.0409(4) Uani 1 1 d . . . . .
H37 H 1.167313 1.110683 1.200211 0.049 Uiso 1 1 calc R U . . .
C38 C 1.29372(19) 1.01338(14) 1.17506(8) 0.0364(4) Uani 1 1 d . . . . .
C39 C 1.1954(2) 0.92005(14) 1.14436(8) 0.0373(4) Uani 1 1 d . . . . .
C40 C 1.2367(3) 0.82948(18) 1.11587(12) 0.0599(7) Uani 1 1 d . . . . .
H40 H 1.322960 0.822673 1.127422 0.072 Uiso 1 1 calc R U . . .
C41 C 1.1516(3) 0.74933(17) 1.07061(12) 0.0569(6) Uani 1 1 d . . . . .
H41 H 1.182327 0.690063 1.052697 0.068 Uiso 1 1 calc R U . . .
C42 C 1.0608(2) 0.92079(17) 1.13171(11) 0.0483(5) Uani 1 1 d . . . . .
H42 H 1.026564 0.976448 1.154204 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9767(2) 0.84108(17) 1.08664(11) 0.0486(5) Uani 1 1 d . . . . .
H43 H 0.887262 0.844599 1.079532 0.058 Uiso 1 1 calc R U . . .
C44 C 1.02204(19) 0.75520(14) 1.05138(9) 0.0366(4) Uani 1 1 d . . . . .
C45 C 0.94611(17) 0.68206(13) 0.99062(9) 0.0338(4) Uani 1 1 d . . . . .
C46 C 0.98618(17) 0.59246(13) 0.95855(9) 0.0342(4) Uani 1 1 d . . . . .
H46 H 1.050324 0.570487 0.979747 0.041 Uiso 1 1 calc R U . . .
C47 C 0.93244(18) 0.53524(14) 0.89565(9) 0.0362(4) Uani 1 1 d . . . . .
H47 H 0.961821 0.476315 0.875054 0.043 Uiso 1 1 calc R U . . .
C48 C 0.8415(2) 0.70791(16) 0.95914(10) 0.0412(4) Uani 1 1 d . . . . .
H48 H 0.807916 0.764505 0.980561 0.049 Uiso 1 1 calc R U . . .
C49 C 0.7869(2) 0.65101(16) 0.89673(10) 0.0413(4) Uani 1 1 d . . . . .
H49 H 0.717292 0.669836 0.876807 0.050 Uiso 1 1 calc R U . . .
C50 C 0.83487(17) 0.56596(14) 0.86350(9) 0.0347(4) Uani 1 1 d . . . . .
O3 O 0.37954(17) 0.49392(14) 0.43822(8) 0.0617(5) Uani 1 1 d . . . . .
C51 C 0.4699(2) 0.55956(18) 0.43848(10) 0.0475(5) Uani 1 1 d . . . . .
C52 C 0.4941(2) 0.66165(17) 0.48861(9) 0.0442(5) Uani 1 1 d . . . . .
C53 C 0.3918(2) 0.71257(19) 0.50989(9) 0.0459(5) Uani 1 1 d . . . . .
H53 H 0.303927 0.680309 0.496761 0.055 Uiso 1 1 calc R U . . .
C54 C 0.4194(2) 0.81112(18) 0.55056(9) 0.0452(5) Uani 1 1 d . . . . .
H54 H 0.349892 0.845315 0.562288 0.054 Uiso 1 1 calc R U . . .
C55 C 0.6252(2) 0.70904(18) 0.51270(10) 0.0487(5) Uani 1 1 d . . . . .
H55 H 0.694782 0.675637 0.499450 0.058 Uiso 1 1 calc R U . . .
C56 C 0.6524(2) 0.80490(17) 0.55597(10) 0.0461(5) Uani 1 1 d . . . . .
H56 H 0.739915 0.833960 0.573506 0.055 Uiso 1 1 calc R U . . .
C57 C 0.55030(19) 0.85934(17) 0.57398(8) 0.0411(4) Uani 1 1 d . . . . .
C58 C 0.5923(2) 0.96618(16) 0.61222(8) 0.0409(4) Uani 1 1 d . . . . .
C59 C 0.5574(2) 1.04097(18) 0.59037(9) 0.0436(5) Uani 1 1 d . . . . .
H59 H 0.486976 1.025246 0.557718 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6257(2) 1.13818(18) 0.61641(9) 0.0454(5) Uani 1 1 d . . . . .
H60 H 0.599943 1.186332 0.600902 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6873(2) 0.99592(17) 0.66697(8) 0.0419(4) Uani 1 1 d . . . . .
H61 H 0.705452 0.949460 0.685856 0.050 Uiso 1 1 calc R U . . .
C62 C 0.7544(2) 1.09299(17) 0.69325(8) 0.0427(4) Uani 1 1 d . . . . .
H62 H 0.815228 1.110729 0.730150 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7333(2) 1.16567(16) 0.66586(8) 0.0413(4) Uani 1 1 d . . . . .
C64 C 0.8339(2) 1.25768(17) 0.68044(10) 0.0445(5) Uani 1 1 d . . . . .
C65 C 0.8471(3) 1.3054(2) 0.63504(12) 0.0600(6) Uani 1 1 d . . . . .
H65 H 0.776542 1.293681 0.603076 0.072 Uiso 1 1 calc R U . . .
C66 C 0.9619(3) 1.3695(2) 0.63610(12) 0.0606(6) Uani 1 1 d . . . . .
H66 H 0.967126 1.399873 0.604920 0.073 Uiso 1 1 calc R U . . .
C67 C 0.9344(2) 1.29026(16) 0.73305(9) 0.0446(5) Uani 1 1 d . . . . .
H67 H 0.922830 1.268688 0.767980 0.053 Uiso 1 1 calc R U . . .
C68 C 1.0504(2) 1.35391(16) 0.73413(9) 0.0456(5) Uani 1 1 d . . . . .
H68 H 1.116127 1.373271 0.769285 0.055 Uiso 1 1 calc R U . . .
C69 C 1.0700(2) 1.38932(16) 0.68313(10) 0.0457(5) Uani 1 1 d . . . . .
C70 C 1.2034(2) 1.42783(15) 0.66965(9) 0.0438(4) Uani 1 1 d . . . . .
C71 C 1.2244(2) 1.50024(17) 0.64007(11) 0.0504(5) Uani 1 1 d . . . . .
H71 H 1.161221 1.540435 0.640119 0.060 Uiso 1 1 calc R U . . .
C72 C 1.3375(2) 1.51311(17) 0.61073(11) 0.0512(5) Uani 1 1 d . . . . .
H72 H 1.350433 1.562371 0.592016 0.061 Uiso 1 1 calc R U . . .
C73 C 1.3072(2) 1.37693(15) 0.67526(9) 0.0433(4) Uani 1 1 d . . . . .
H73 H 1.301302 1.335443 0.699926 0.052 Uiso 1 1 calc R U . . .
C74 C 1.4187(2) 1.38757(16) 0.64450(10) 0.0461(5) Uani 1 1 d . . . . .
H74 H 1.485267 1.351225 0.647405 0.055 Uiso 1 1 calc R U . . .
C75 C 1.4322(2) 1.45209(16) 0.60927(9) 0.0452(5) Uani 1 1 d . . . . .
Cl3A Cl 1.2213(10) 1.0829(8) 0.5559(4) 0.106(3) Uani 0.25 1 d D U P A -2
Cl4A Cl 0.9607(10) 1.0265(9) 0.5350(5) 0.216(3) Uani 0.25 1 d D U P A -2
C77A C 1.0802(18) 1.1243(13) 0.5722(10) 0.105(3) Uani 0.25 1 d D U P A -2
H77A H 1.076238 1.147733 0.618246 0.125 Uiso 0.25 1 calc R U P A -2
H77B H 1.072031 1.178282 0.555849 0.125 Uiso 0.25 1 calc R U P A -2
Cl3 Cl 1.2120(7) 1.1055(5) 0.5688(3) 0.0716(15) Uani 0.25 1 d D U P B -1
Cl4 Cl 1.0020(3) 1.1556(2) 0.49768(10) 0.0583(6) Uani 0.25 1 d D U P B -1
C77 C 1.0809(19) 1.1368(12) 0.5646(6) 0.078(3) Uani 0.25 1 d D U P B -1
H77C H 1.088073 1.198857 0.600119 0.094 Uiso 0.25 1 calc R U P B -1
H77D H 1.018284 1.088172 0.574507 0.094 Uiso 0.25 1 calc R U P B -1
Cl5 Cl 0.9839(4) 0.3720(3) 0.47214(12) 0.1398(16) Uani 0.5 1 d D . P C -1
Cl6 Cl 1.0377(3) 0.5921(2) 0.52948(11) 0.0948(11) Uani 0.5 1 d D . P C -1
C78 C 1.0771(6) 0.4802(4) 0.4794(2) 0.0534(11) Uani 0.5 1 d D . P C -1
H78A H 1.077677 0.484440 0.436547 0.064 Uiso 0.5 1 calc R U P C -1
H78B H 1.167419 0.477865 0.494439 0.064 Uiso 0.5 1 calc R U P C -1
Cl1 Cl 1.1040(7) 0.9048(4) 0.9419(3) 0.1158(16) Uani 0.567(14) 1 d D U P D 1
Cl2 Cl 1.3358(7) 1.0587(6) 0.9799(3) 0.1343(19) Uani 0.567(14) 1 d D U P D 1
C76 C 1.2096(13) 0.9920(7) 1.0061(5) 0.111(3) Uani 0.567(14) 1 d D U P D 1
H76A H 1.248792 0.958583 1.032543 0.133 Uiso 0.567(14) 1 calc R U P D 1
H76B H 1.158898 1.037787 1.032513 0.133 Uiso 0.567(14) 1 calc R U P D 1
Cl1A Cl 1.1480(9) 0.9309(7) 0.9540(5) 0.138(2) Uani 0.433(14) 1 d D U P D 2
Cl2A Cl 1.3780(8) 1.0805(5) 0.9841(2) 0.0929(15) Uani 0.433(14) 1 d D U P D 2
C76A C 1.2853(15) 0.9963(9) 1.0100(5) 0.101(3) Uani 0.433(14) 1 d D U P D 2
H76C H 1.255937 1.030752 1.050702 0.122 Uiso 0.433(14) 1 calc R U P D 2
H76D H 1.339618 0.950152 1.017031 0.122 Uiso 0.433(14) 1 calc R U P D 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
O1 C1 1.212(2) . ?
C1 C3 1.493(3) . ?
C1 C50 1.516(3) . ?
C2 O2 1.215(2) . ?
C2 C26 1.500(2) . ?
C2 C27 1.510(3) . ?
C3 C4 1.390(3) . ?
C3 C6 1.401(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C8 1.399(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(3) . ?
C8 C9 1.486(3) . ?
C9 C10 1.397(3) . ?
C9 C12 1.402(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C14 1.403(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(3) . ?
C14 C15 1.484(2) . ?
C15 C16 1.399(2) . ?
C15 C18 1.398(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C20 1.397(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(2) . ?
C20 C21 1.489(2) . ?
C21 C22 1.397(2) . ?
C21 C24 1.398(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9300 . ?
C23 C26 1.399(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C27 C28 1.397(3) . ?
C27 C30 1.385(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9300 . ?
C29 C32 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(3) . ?
C32 C33 1.488(3) . ?
C33 C34 1.398(3) . ?
C33 C36 1.391(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9300 . ?
C35 C38 1.401(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(3) . ?
C38 C39 1.485(3) . ?
C39 C40 1.397(3) . ?
C39 C42 1.389(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(3) . ?
C41 H41 0.9300 . ?
C41 C44 1.387(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.398(3) . ?
C44 C45 1.489(3) . ?
C45 C46 1.395(3) . ?
C45 C48 1.396(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(3) . ?
C47 H47 0.9300 . ?
C47 C50 1.390(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(3) . ?
O3 C51 1.222(3) . ?
C51 C52 1.503(3) . ?
C51 C75 1.495(3) 2_776 ?
C52 C53 1.390(3) . ?
C52 C55 1.396(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9300 . ?
C54 C57 1.395(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.378(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.403(3) . ?
C57 C58 1.479(3) . ?
C58 C59 1.397(3) . ?
C58 C61 1.404(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.386(3) . ?
C60 H60 0.9300 . ?
C60 C63 1.410(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.404(3) . ?
C63 C64 1.485(3) . ?
C64 C65 1.392(3) . ?
C64 C67 1.402(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.379(4) . ?
C66 H66 0.9300 . ?
C66 C69 1.393(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.396(3) . ?
C69 C70 1.487(3) . ?
C70 C71 1.401(3) . ?
C70 C73 1.397(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.386(4) . ?
C72 H72 0.9300 . ?
C72 C75 1.397(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.385(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.393(3) . ?
Cl3A C77A 1.663(14) . ?
Cl4A C77A 1.663(16) . ?
C77A H77A 0.9700 . ?
C77A H77B 0.9700 . ?
Cl3 C77 1.484(17) . ?
Cl4 C77 1.752(13) . ?
C77 H77C 0.9700 . ?
C77 H77D 0.9700 . ?
Cl5 C78 1.660(6) . ?
Cl6 C78 1.758(5) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
Cl1 C76 1.732(9) . ?
Cl2 C76 1.743(7) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
Cl1A C76A 1.735(11) . ?
Cl2A C76A 1.701(10) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?

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
O1 C1 C3 123.29(17) . . ?
O1 C1 C50 123.49(17) . . ?
C3 C1 C50 112.84(15) . . ?
O2 C2 C26 123.08(17) . . ?
O2 C2 C27 123.69(16) . . ?
C26 C2 C27 113.18(14) . . ?
C4 C3 C1 121.06(16) . . ?
C4 C3 C6 118.59(17) . . ?
C6 C3 C1 119.99(17) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.76(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C8 120.63(17) . . ?
C8 C5 H5 119.7 . . ?
C3 C6 H6 119.8 . . ?
C7 C6 C3 120.44(18) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.12(17) . . ?
C8 C7 H7 119.4 . . ?
C5 C8 C9 124.42(17) . . ?
C7 C8 C5 118.08(17) . . ?
C7 C8 C9 116.89(15) . . ?
C10 C9 C8 120.00(16) . . ?
C10 C9 C12 117.43(17) . . ?
C12 C9 C8 121.17(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.11(16) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C14 120.76(17) . . ?
C14 C11 H11 119.6 . . ?
C9 C12 H12 119.6 . . ?
C13 C12 C9 120.80(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.18(16) . . ?
C14 C13 H13 119.4 . . ?
C11 C14 C15 121.84(16) . . ?
C13 C14 C11 117.11(16) . . ?
C13 C14 C15 119.42(15) . . ?
C16 C15 C14 123.35(16) . . ?
C18 C15 C14 117.80(15) . . ?
C18 C15 C16 117.44(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.94(16) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C20 120.52(15) . . ?
C20 C17 H17 119.7 . . ?
C15 C18 H18 119.4 . . ?
C19 C18 C15 121.24(16) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.44(16) . . ?
C20 C19 H19 119.8 . . ?
C17 C20 C19 118.05(15) . . ?
C17 C20 C21 121.59(15) . . ?
C19 C20 C21 119.00(15) . . ?
C22 C21 C20 116.00(14) . . ?
C22 C21 C24 118.33(15) . . ?
C24 C21 C20 125.39(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.39(16) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C26 120.37(16) . . ?
C26 C23 H23 119.8 . . ?
C21 C24 H24 119.9 . . ?
C25 C24 C21 120.15(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.97(15) . . ?
C26 C25 H25 119.5 . . ?
C23 C26 C2 119.59(16) . . ?
C25 C26 C2 121.75(15) . . ?
C25 C26 C23 118.62(16) . . ?
C28 C27 C2 117.55(17) . . ?
C30 C27 C2 122.34(17) . . ?
C30 C27 C28 119.26(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.09(19) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C32 121.23(19) . . ?
C32 C29 H29 119.4 . . ?
C27 C30 H30 119.9 . . ?
C27 C30 C31 120.26(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.58(18) . . ?
C32 C31 H31 119.7 . . ?
C29 C32 C31 117.93(18) . . ?
C29 C32 C33 117.44(18) . . ?
C31 C32 C33 123.78(18) . . ?
C34 C33 C32 120.95(18) . . ?
C36 C33 C32 120.71(18) . . ?
C36 C33 C34 117.14(19) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C38 121.4(2) . . ?
C38 C35 H35 119.3 . . ?
C33 C36 H36 119.5 . . ?
C37 C36 C33 121.08(19) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.33(19) . . ?
C38 C37 H37 119.3 . . ?
C35 C38 C39 120.85(19) . . ?
C37 C38 C35 116.55(19) . . ?
C37 C38 C39 121.64(18) . . ?
C40 C39 C38 120.9(2) . . ?
C42 C39 C38 121.84(18) . . ?
C42 C39 C40 116.13(19) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.1 . . ?
C44 C41 C40 121.9(2) . . ?
C44 C41 H41 119.1 . . ?
C39 C42 H42 119.1 . . ?
C43 C42 C39 121.7(2) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(2) . . ?
C44 C43 H43 119.1 . . ?
C41 C44 C43 115.83(19) . . ?
C41 C44 C45 120.85(18) . . ?
C43 C44 C45 122.60(18) . . ?
C46 C45 C44 122.31(17) . . ?
C46 C45 C48 117.28(17) . . ?
C48 C45 C44 119.84(17) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.55(17) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 119.9 . . ?
C50 C47 C46 120.12(18) . . ?
C50 C47 H47 119.9 . . ?
C45 C48 H48 119.3 . . ?
C49 C48 C45 121.31(18) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.67(18) . . ?
C50 C49 H49 119.7 . . ?
C47 C50 C1 124.22(17) . . ?
C47 C50 C49 118.72(18) . . ?
C49 C50 C1 116.45(17) . . ?
O3 C51 C52 122.3(2) . . ?
O3 C51 C75 124.7(2) . 2_776 ?
C75 C51 C52 112.95(18) 2_776 . ?
C53 C52 C51 122.75(19) . . ?
C53 C52 C55 118.6(2) . . ?
C55 C52 C51 118.5(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.73(19) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C57 120.73(19) . . ?
C57 C54 H54 119.6 . . ?
C52 C55 H55 119.7 . . ?
C56 C55 C52 120.6(2) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.07(19) . . ?
C57 C56 H56 119.5 . . ?
C54 C57 C56 118.0(2) . . ?
C54 C57 C58 125.44(19) . . ?
C56 C57 C58 116.38(18) . . ?
C59 C58 C57 122.07(17) . . ?
C59 C58 C61 117.0(2) . . ?
C61 C58 C57 120.07(18) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.30(18) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C63 121.49(19) . . ?
C63 C60 H60 119.3 . . ?
C58 C61 H61 119.4 . . ?
C62 C61 C58 121.14(19) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.87(18) . . ?
C63 C62 H62 119.1 . . ?
C60 C63 C64 122.51(18) . . ?
C62 C63 C60 116.0(2) . . ?
C62 C63 C64 120.55(18) . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 C67 116.2(2) . . ?
C67 C64 C63 122.90(19) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 121.9(2) . . ?
C66 C65 H65 119.0 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C69 121.0(2) . . ?
C69 C66 H66 119.5 . . ?
C64 C67 H67 119.3 . . ?
C68 C67 C64 121.43(19) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.83(19) . . ?
C69 C68 H68 119.6 . . ?
C66 C69 C68 117.2(2) . . ?
C66 C69 C70 118.2(2) . . ?
C68 C69 C70 123.38(19) . . ?
C71 C70 C69 122.9(2) . . ?
C73 C70 C69 118.3(2) . . ?
C73 C70 C71 117.7(2) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(2) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C75 120.0(2) . . ?
C75 C72 H72 120.0 . . ?
C70 C73 H73 119.6 . . ?
C74 C73 C70 120.7(2) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.7(2) . . ?
C75 C74 H74 119.6 . . ?
C72 C75 C51 121.2(2) . 2_776 ?
C74 C75 C51 119.1(2) . 2_776 ?
C74 C75 C72 118.6(2) . . ?
Cl3A C77A H77A 110.8 . . ?
Cl3A C77A H77B 110.8 . . ?
Cl4A C77A Cl3A 104.9(10) . . ?
Cl4A C77A H77A 110.8 . . ?
Cl4A C77A H77B 110.8 . . ?
H77A C77A H77B 108.9 . . ?
Cl3 C77 Cl4 126.0(11) . . ?
Cl3 C77 H77C 105.8 . . ?
Cl3 C77 H77D 105.8 . . ?
Cl4 C77 H77C 105.8 . . ?
Cl4 C77 H77D 105.8 . . ?
H77C C77 H77D 106.2 . . ?
Cl5 C78 Cl6 120.2(4) . . ?
Cl5 C78 H78A 107.3 . . ?
Cl5 C78 H78B 107.3 . . ?
Cl6 C78 H78A 107.3 . . ?
Cl6 C78 H78B 107.3 . . ?
H78A C78 H78B 106.9 . . ?
Cl1 C76 Cl2 111.5(5) . . ?
Cl1 C76 H76A 109.3 . . ?
Cl1 C76 H76B 109.3 . . ?
Cl2 C76 H76A 109.3 . . ?
Cl2 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
Cl1A C76A H76C 109.4 . . ?
Cl1A C76A H76D 109.4 . . ?
Cl2A C76A Cl1A 111.0(7) . . ?
Cl2A C76A H76C 109.4 . . ?
Cl2A C76A H76D 109.4 . . ?
H76C C76A H76D 108.0 . . ?

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 C3 C4 30.3(3) . . . . ?
O1 C1 C3 C6 -156.8(2) . . . . ?
O1 C1 C50 C47 94.7(2) . . . . ?
O1 C1 C50 C49 -94.3(2) . . . . ?
C1 C3 C4 C5 168.14(17) . . . . ?
C1 C3 C6 C7 -170.93(19) . . . . ?
C2 C27 C28 C29 -164.05(17) . . . . ?
C2 C27 C30 C31 163.33(17) . . . . ?
O2 C2 C26 C23 -161.87(17) . . . . ?
O2 C2 C26 C25 20.4(3) . . . . ?
O2 C2 C27 C28 -114.8(2) . . . . ?
O2 C2 C27 C30 75.8(2) . . . . ?
C3 C1 C50 C47 -92.1(2) . . . . ?
C3 C1 C50 C49 78.8(2) . . . . ?
C3 C4 C5 C8 1.9(3) . . . . ?
C3 C6 C7 C8 3.5(3) . . . . ?
C4 C3 C6 C7 2.2(3) . . . . ?
C4 C5 C8 C7 3.8(3) . . . . ?
C4 C5 C8 C9 -166.99(17) . . . . ?
C5 C8 C9 C10 41.3(2) . . . . ?
C5 C8 C9 C12 -152.55(17) . . . . ?
C6 C3 C4 C5 -4.9(3) . . . . ?
C6 C7 C8 C5 -6.5(3) . . . . ?
C6 C7 C8 C9 164.96(18) . . . . ?
C7 C8 C9 C10 -129.53(18) . . . . ?
C7 C8 C9 C12 36.6(2) . . . . ?
C8 C9 C10 C11 157.18(16) . . . . ?
C8 C9 C12 C13 -156.71(16) . . . . ?
C9 C10 C11 C14 -0.9(3) . . . . ?
C9 C12 C13 C14 0.3(3) . . . . ?
C10 C9 C12 C13 9.8(2) . . . . ?
C10 C11 C14 C13 10.9(2) . . . . ?
C10 C11 C14 C15 -154.43(16) . . . . ?
C11 C14 C15 C16 -164.21(16) . . . . ?
C11 C14 C15 C18 29.7(2) . . . . ?
C12 C9 C10 C11 -9.5(2) . . . . ?
C12 C13 C14 C11 -10.6(2) . . . . ?
C12 C13 C14 C15 155.08(16) . . . . ?
C13 C14 C15 C16 30.8(2) . . . . ?
C13 C14 C15 C18 -135.29(17) . . . . ?
C14 C15 C16 C17 -157.31(17) . . . . ?
C14 C15 C18 C19 157.04(16) . . . . ?
C15 C16 C17 C20 1.0(3) . . . . ?
C15 C18 C19 C20 1.1(3) . . . . ?
C16 C15 C18 C19 -9.9(3) . . . . ?
C16 C17 C20 C19 -9.9(3) . . . . ?
C16 C17 C20 C21 156.73(16) . . . . ?
C17 C20 C21 C22 -126.25(18) . . . . ?
C17 C20 C21 C24 47.5(3) . . . . ?
C18 C15 C16 C17 8.8(3) . . . . ?
C18 C19 C20 C17 8.8(3) . . . . ?
C18 C19 C20 C21 -158.11(16) . . . . ?
C19 C20 C21 C22 40.2(2) . . . . ?
C19 C20 C21 C24 -146.05(18) . . . . ?
C20 C21 C22 C23 170.94(17) . . . . ?
C20 C21 C24 C25 -172.75(16) . . . . ?
C21 C22 C23 C26 1.8(3) . . . . ?
C21 C24 C25 C26 3.0(3) . . . . ?
C22 C21 C24 C25 0.8(3) . . . . ?
C22 C23 C26 C2 -175.74(17) . . . . ?
C22 C23 C26 C25 2.0(3) . . . . ?
C24 C21 C22 C23 -3.3(3) . . . . ?
C24 C25 C26 C2 173.29(16) . . . . ?
C24 C25 C26 C23 -4.4(3) . . . . ?
C26 C2 C27 C28 62.8(2) . . . . ?
C26 C2 C27 C30 -106.54(19) . . . . ?
C27 C2 C26 C23 20.5(2) . . . . ?
C27 C2 C26 C25 -157.23(16) . . . . ?
C27 C28 C29 C32 1.1(3) . . . . ?
C27 C30 C31 C32 -0.6(3) . . . . ?
C28 C27 C30 C31 -5.8(3) . . . . ?
C28 C29 C32 C31 -7.4(3) . . . . ?
C28 C29 C32 C33 162.48(18) . . . . ?
C29 C32 C33 C34 29.4(3) . . . . ?
C29 C32 C33 C36 -137.80(19) . . . . ?
C30 C27 C28 C29 5.6(3) . . . . ?
C30 C31 C32 C29 7.1(3) . . . . ?
C30 C31 C32 C33 -162.02(17) . . . . ?
C31 C32 C33 C34 -161.43(18) . . . . ?
C31 C32 C33 C36 31.4(3) . . . . ?
C32 C33 C34 C35 -158.02(19) . . . . ?
C32 C33 C36 C37 157.54(18) . . . . ?
C33 C34 C35 C38 0.6(3) . . . . ?
C33 C36 C37 C38 0.4(3) . . . . ?
C34 C33 C36 C37 -10.1(3) . . . . ?
C34 C35 C38 C37 -10.3(3) . . . . ?
C34 C35 C38 C39 158.73(19) . . . . ?
C35 C38 C39 C40 0.3(3) . . . . ?
C35 C38 C39 C42 -167.32(19) . . . . ?
C36 C33 C34 C35 9.6(3) . . . . ?
C36 C37 C38 C35 9.8(3) . . . . ?
C36 C37 C38 C39 -159.15(17) . . . . ?
C37 C38 C39 C40 168.75(19) . . . . ?
C37 C38 C39 C42 1.1(3) . . . . ?
C38 C39 C40 C41 -159.7(2) . . . . ?
C38 C39 C42 C43 159.5(2) . . . . ?
C39 C40 C41 C44 0.2(4) . . . . ?
C39 C42 C43 C44 0.2(4) . . . . ?
C40 C39 C42 C43 -8.7(3) . . . . ?
C40 C41 C44 C43 -8.7(4) . . . . ?
C40 C41 C44 C45 161.8(2) . . . . ?
C41 C44 C45 C46 15.6(3) . . . . ?
C41 C44 C45 C48 -155.5(2) . . . . ?
C42 C39 C40 C41 8.6(4) . . . . ?
C42 C43 C44 C41 8.6(3) . . . . ?
C42 C43 C44 C45 -161.8(2) . . . . ?
C43 C44 C45 C46 -174.47(18) . . . . ?
C43 C44 C45 C48 14.4(3) . . . . ?
C44 C45 C46 C47 -165.89(16) . . . . ?
C44 C45 C48 C49 166.61(18) . . . . ?
C45 C46 C47 C50 -1.0(3) . . . . ?
C45 C48 C49 C50 0.1(3) . . . . ?
C46 C45 C48 C49 -5.0(3) . . . . ?
C46 C47 C50 C1 166.74(17) . . . . ?
C46 C47 C50 C49 -4.0(3) . . . . ?
C48 C45 C46 C47 5.4(3) . . . . ?
C48 C49 C50 C1 -166.96(18) . . . . ?
C48 C49 C50 C47 4.5(3) . . . . ?
C50 C1 C3 C4 -142.87(18) . . . . ?
C50 C1 C3 C6 30.1(2) . . . . ?
O3 C51 C52 C53 -42.2(3) . . . . ?
O3 C51 C52 C55 140.7(2) . . . . ?
C51 C52 C53 C54 -172.36(19) . . . . ?
C51 C52 C55 C56 176.3(2) . . . . ?
C52 C53 C54 C57 -3.8(3) . . . . ?
C52 C55 C56 C57 -3.8(4) . . . . ?
C53 C52 C55 C56 -1.0(3) . . . . ?
C53 C54 C57 C56 -0.9(3) . . . . ?
C53 C54 C57 C58 173.77(18) . . . . ?
C54 C57 C58 C59 -55.3(3) . . . . ?
C54 C57 C58 C61 135.4(2) . . . . ?
C55 C52 C53 C54 4.7(3) . . . . ?
C55 C56 C57 C54 4.7(3) . . . . ?
C55 C56 C57 C58 -170.5(2) . . . . ?
C56 C57 C58 C59 119.4(2) . . . . ?
C56 C57 C58 C61 -49.8(2) . . . . ?
C57 C58 C59 C60 -161.52(18) . . . . ?
C57 C58 C61 C62 162.39(18) . . . . ?
C58 C59 C60 C63 0.2(3) . . . . ?
C58 C61 C62 C63 -1.5(3) . . . . ?
C59 C58 C61 C62 -7.4(3) . . . . ?
C59 C60 C63 C62 -8.9(3) . . . . ?
C59 C60 C63 C64 160.17(18) . . . . ?
C60 C63 C64 C65 -18.0(3) . . . . ?
C60 C63 C64 C67 174.16(19) . . . . ?
C61 C58 C59 C60 8.1(3) . . . . ?
C61 C62 C63 C60 9.6(3) . . . . ?
C61 C62 C63 C64 -159.72(18) . . . . ?
C62 C63 C64 C65 150.6(2) . . . . ?
C62 C63 C64 C67 -17.2(3) . . . . ?
C63 C64 C65 C66 -158.8(2) . . . . ?
C63 C64 C67 C68 157.85(19) . . . . ?
C64 C65 C66 C69 -0.1(4) . . . . ?
C64 C67 C68 C69 1.3(3) . . . . ?
C65 C64 C67 C68 -10.4(3) . . . . ?
C65 C66 C69 C68 -9.3(4) . . . . ?
C65 C66 C69 C70 158.6(3) . . . . ?
C66 C69 C70 C71 41.8(3) . . . . ?
C66 C69 C70 C73 -125.6(2) . . . . ?
C67 C64 C65 C66 9.9(4) . . . . ?
C67 C68 C69 C66 8.7(3) . . . . ?
C67 C68 C69 C70 -158.6(2) . . . . ?
C68 C69 C70 C71 -151.1(2) . . . . ?
C68 C69 C70 C73 41.5(3) . . . . ?
C69 C70 C71 C72 -160.2(2) . . . . ?
C69 C70 C73 C74 159.03(19) . . . . ?
C70 C71 C72 C75 1.1(3) . . . . ?
C70 C73 C74 C75 2.4(3) . . . . ?
C71 C70 C73 C74 -9.1(3) . . . . ?
C71 C72 C75 C51 160.1(2) . . . 2_776 ?
C71 C72 C75 C74 -7.9(3) . . . . ?
C73 C70 C71 C72 7.3(3) . . . . ?
C73 C74 C75 C51 -162.05(19) . . . 2_776 ?
C73 C74 C75 C72 6.2(3) . . . . ?
C75 C51 C52 C53 138.4(2) 2_776 . . . ?
C75 C51 C52 C55 -38.7(3) 2_776 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_1849_auto
_database_code_depnum_ccdc_archive 'CCDC 2479718'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2diols-[1,1][2]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O S), C26 H20 O4'
_chemical_formula_sum            'C30 H32 O6 S2'
_chemical_formula_weight         552.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O H'
_chemical_oxdiff_usercomment     2208016524
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'
S S 0.3331 0.5567 '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                   8.8569(3)
_cell_length_b                   9.1083(3)
_cell_length_c                   16.7941(6)
_cell_angle_alpha                92.790(3)
_cell_angle_beta                 91.558(3)
_cell_angle_gamma                93.496(2)
_cell_volume                     1350.06(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      66.8400
_cell_measurement_theta_min      4.8700
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13412
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.875
_diffrn_reflns_theta_max         66.875
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  64.00   0.50    0.15    --   83.87 -57.00 120.00   78
  2  ω     54.00 101.00   0.50    0.15    --   83.87 -77.00  30.00   94
  3  ω     22.00  59.00   0.50    0.15    --   83.87 -57.00 150.00   74
  4  ω     20.00  46.00   0.50    0.15    --   83.87 -77.00  30.00   52
  5  ω     12.00  44.00   0.50    0.15    --   83.87 -38.00   0.00   64
  6  ω     14.00  42.00   0.50    0.15    --   83.87 -38.00 -30.00   56
  7  ω     82.00 156.00   0.50    0.15    --   83.87  38.00-150.00  148
  8  ω     89.00 151.00   0.50    0.15    --   83.87 107.00-148.00  124
  9  ω     12.00  37.00   0.50    0.15    --   83.87 -38.00 -60.00   50
 10  ω     25.00  62.00   0.50    0.15    --   83.87 -57.00-150.00   74
 11  ω    -48.00 -21.00   0.50    0.15    --  -86.37  77.00  90.00   54
 12  ω    -39.00 -14.00   0.50    0.15    --  -86.37  38.00 150.00   50
 13  ω    -61.00 -15.00   0.50    0.15    --  -86.37  57.00 150.00   92
 14  ω    -88.00 -58.00   0.50    0.15    --  -86.37  77.00  90.00   60
 15  ω    -41.00 -16.00   0.50    0.15    --  -86.37  38.00  30.00   50
 16  ω    -41.00 -15.00   0.50    0.15    --  -86.37  38.00 -30.00   52
 17  ω    -41.00 -16.00   0.50    0.15    --  -86.37  38.00-120.00   50
 18  ω   -118.00 -76.00   0.50    0.15    --  -86.37 -38.00 -60.00   84
 19  ω   -154.00-128.00   0.50    0.15    --  -86.37 -38.00 -60.00   52
 20  ω   -152.00 -72.00   0.50    0.15    --  -86.37 -57.00-180.00  160
 21  ω    -73.00 -34.00   0.50    0.05    --   -1.25 -57.00 -60.00   78
 22  ω    -27.00  11.00   0.50    0.05    --   -1.25 -57.00 -60.00   76
 23  ω   -103.00 -66.00   0.50    0.15    --  -86.37 107.00-148.00   74
 24  ω    -73.00 -40.00   0.50    0.05    --   -1.25 -57.00 120.00   66
 25  ω   -111.00 -85.00   0.50    0.15    --  -86.37-107.00 113.00   52
 26  ω    -15.00  24.00   0.50    0.05    --   -1.25 -99.00  30.00   78
 27  ω    -16.00  17.00   0.50    0.05    --   -1.25 -99.00-120.00   66
 28  ω    -14.00  30.00   0.50    0.05    --   -1.25 -99.00-180.00   88
 29  ω     16.00 101.00   0.50    0.15    --   83.87 -99.00 -60.00  170
 30  ω     62.00 110.00   0.50    0.15    --   83.87-125.00 -90.00   96
 31  ω     45.00  98.00   0.50    0.15    --   83.87-125.00 -60.00  106
 32  ω     20.00 106.00   0.50    0.15    --   83.87 -99.00   0.00  172
 33  ω     68.00 104.00   0.50    0.15    --   83.87-107.00 113.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0693471000
_diffrn_orient_matrix_UB_12      0.0233886000
_diffrn_orient_matrix_UB_13      0.0851313000
_diffrn_orient_matrix_UB_21      0.0995089000
_diffrn_orient_matrix_UB_22      0.1324393000
_diffrn_orient_matrix_UB_23      -0.0264679000
_diffrn_orient_matrix_UB_31      -0.1252386000
_diffrn_orient_matrix_UB_32      0.1034441000
_diffrn_orient_matrix_UB_33      0.0222406000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4133
_reflns_number_total             4654
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.071
_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)+(0.0556P)²+1.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4A), C3(H3A), C24(H24), C22(H22), C23(H23), C19(H19), C9(H9),
 C17(H17), C10(H10), C16(H16), C5(H5), C6(H6), C18(H18), C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O3(H3), O4(H4)
;
_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
S1 S 0.08733(6) 0.11508(6) 0.42769(3) 0.02517(15) Uani 1 1 d . . . . .
S2 S 0.85643(6) 0.83114(6) 0.05850(3) 0.02746(16) Uani 1 1 d . . . . .
O2 O 0.45536(15) 1.00643(14) 0.39849(8) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.376850 1.048478 0.392619 0.026 Uiso 1 1 calc R U . . .
O1 O 0.35603(15) 0.84329(15) 0.48927(8) 0.0182(3) Uani 1 1 d . . . . .
H1 H 0.412714 0.885279 0.523724 0.027 Uiso 1 1 calc R U . . .
O3 O 0.51591(16) -0.02046(15) 0.10312(8) 0.0206(3) Uani 1 1 d . . . . .
H3 H 0.584047 -0.076039 0.109884 0.031 Uiso 1 1 calc R U . . .
O4 O 0.66866(16) 0.13159(16) 0.02660(8) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.616880 0.104551 -0.013249 0.033 Uiso 1 1 calc R U . . .
O5 O 0.21645(16) 0.16107(16) 0.37574(9) 0.0253(3) Uani 1 1 d . . . . .
O6 O 0.73568(19) 0.79982(18) 0.11771(10) 0.0337(4) Uani 1 1 d . . . . .
C25 C 0.6412(2) 0.7854(2) 0.33221(12) 0.0180(4) Uani 1 1 d . . . . .
H25 H 0.638477 0.872086 0.305280 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2272(2) 0.5318(2) 0.30055(12) 0.0184(4) Uani 1 1 d . . . . .
H4A H 0.191982 0.436272 0.310341 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2590(2) 0.6328(2) 0.36381(12) 0.0181(4) Uani 1 1 d . . . . .
H3A H 0.244667 0.604499 0.415671 0.022 Uiso 1 1 calc R U . . .
C24 C 0.7213(2) 0.6711(2) 0.30109(12) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.771258 0.681712 0.253532 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6746(2) 0.5384(2) 0.41843(11) 0.0173(4) Uani 1 1 d . . . . .
H22 H 0.693750 0.459968 0.449871 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7275(2) 0.5396(2) 0.34068(11) 0.0163(4) Uani 1 1 d . . . . .
C26 C 0.5646(2) 0.7728(2) 0.40325(11) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.3125(2) 0.7771(2) 0.35076(12) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.4202(2) 0.8577(2) 0.41406(11) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.5936(2) 0.6537(2) 0.44927(11) 0.0174(4) Uani 1 1 d . . . . .
H23 H 0.558623 0.651171 0.500936 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8294(2) 0.3985(2) 0.22184(12) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.909755 0.467549 0.216512 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2346(2) 0.3069(2) 0.16819(12) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.146055 0.283108 0.194520 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2825(2) 0.4550(2) 0.16116(11) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.6481(2) 0.2787(2) 0.30349(12) 0.0178(4) Uani 1 1 d . . . . .
H17 H 0.605348 0.268113 0.353008 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7468(2) 0.4013(2) 0.29174(11) 0.0163(4) Uani 1 1 d . . . . .
C10 C 0.3182(2) 0.1952(2) 0.13617(12) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.286364 0.097384 0.142393 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4492(2) 0.2284(2) 0.09488(11) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.6131(2) 0.1730(2) 0.24274(12) 0.0179(4) Uani 1 1 d . . . . .
H16 H 0.548035 0.091989 0.252034 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2473(2) 0.5718(2) 0.22190(12) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.6746(2) 0.1868(2) 0.16772(12) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.3061(2) 0.8231(2) 0.27295(12) 0.0187(4) Uani 1 1 d . . . . .
H5 H 0.323362 0.922416 0.263471 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2740(2) 0.7218(2) 0.20953(12) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.270189 0.754184 0.157875 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7929(2) 0.2940(2) 0.16044(12) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.847517 0.295089 0.113938 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4812(2) 0.3742(2) 0.07611(12) 0.0209(4) Uani 1 1 d . . . . .
H12 H 0.557917 0.396730 0.041165 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5789(2) 0.1237(2) 0.09472(12) 0.0188(4) Uani 1 1 d . . . . .
C11 C 0.3996(2) 0.4858(2) 0.10910(12) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.423080 0.582674 0.096463 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0003(3) 0.2795(3) 0.45759(15) 0.0323(5) Uani 1 1 d . . . . .
H28A H 0.067208 0.338292 0.494004 0.048 Uiso 1 1 calc R U . . .
H28B H -0.092587 0.254593 0.483348 0.048 Uiso 1 1 calc R U . . .
H28C H -0.020579 0.334156 0.411520 0.048 Uiso 1 1 calc R U . . .
C27 C -0.0596(3) 0.0379(3) 0.36148(18) 0.0407(6) Uani 1 1 d . . . . .
H27A H -0.076419 0.104085 0.319839 0.061 Uiso 1 1 calc R U . . .
H27B H -0.150810 0.022310 0.390302 0.061 Uiso 1 1 calc R U . . .
H27C H -0.030793 -0.054535 0.338529 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9492(3) 0.6639(3) 0.04574(16) 0.0388(6) Uani 1 1 d . . . . .
H29A H 0.975906 0.629353 0.097029 0.058 Uiso 1 1 calc R U . . .
H29B H 1.039092 0.681067 0.016019 0.058 Uiso 1 1 calc R U . . .
H29C H 0.882555 0.591195 0.017279 0.058 Uiso 1 1 calc R U . . .
C30 C 1.0044(3) 0.9359(3) 0.11090(19) 0.0429(7) Uani 1 1 d . . . . .
H30A H 0.974873 1.034559 0.121248 0.064 Uiso 1 1 calc R U . . .
H30B H 1.093409 0.938181 0.079470 0.064 Uiso 1 1 calc R U . . .
H30C H 1.025656 0.892165 0.160515 0.064 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
S1 O5 1.5086(15) . ?
S1 C28 1.783(2) . ?
S1 C27 1.777(3) . ?
S2 O6 1.5041(17) . ?
S2 C29 1.781(3) . ?
S2 C30 1.763(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.410(2) . ?
O1 H1 0.8200 . ?
O1 C1 1.408(2) . ?
O3 H3 0.8200 . ?
O3 C14 1.410(2) . ?
O4 H4 0.8200 . ?
O4 C14 1.413(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(3) . ?
C25 C26 1.395(3) . ?
C4 H4A 0.9300 . ?
C4 C3 1.383(3) . ?
C4 C7 1.400(3) . ?
C3 H3A 0.9300 . ?
C3 C2 1.399(3) . ?
C24 H24 0.9300 . ?
C24 C21 1.402(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.399(3) . ?
C22 C23 1.395(3) . ?
C21 C20 1.492(3) . ?
C26 C1 1.545(3) . ?
C26 C23 1.394(3) . ?
C2 C1 1.537(3) . ?
C2 C5 1.393(3) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.400(3) . ?
C19 C18 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(3) . ?
C9 C10 1.391(3) . ?
C8 C7 1.491(3) . ?
C8 C11 1.399(3) . ?
C17 H17 0.9300 . ?
C17 C20 1.401(3) . ?
C17 C16 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C13 1.392(3) . ?
C13 C12 1.394(3) . ?
C13 C14 1.537(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.394(3) . ?
C7 C6 1.399(3) . ?
C15 C18 1.400(3) . ?
C15 C14 1.538(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O5 S1 C28 106.36(10) . . ?
O5 S1 C27 105.88(12) . . ?
C27 S1 C28 97.81(11) . . ?
O6 S2 C29 105.15(11) . . ?
O6 S2 C30 106.61(13) . . ?
C30 S2 C29 97.85(13) . . ?
C1 O2 H2 109.5 . . ?
C1 O1 H1 109.5 . . ?
C14 O3 H3 109.5 . . ?
C14 O4 H4 109.5 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.12(18) . . ?
C26 C25 H25 119.4 . . ?
C3 C4 H4A 119.6 . . ?
C3 C4 C7 120.72(18) . . ?
C7 C4 H4A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C4 C3 C2 120.79(18) . . ?
C2 C3 H3A 119.6 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C21 120.53(18) . . ?
C21 C24 H24 119.7 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.71(18) . . ?
C24 C21 C20 117.96(17) . . ?
C22 C21 C24 117.43(17) . . ?
C22 C21 C20 122.21(17) . . ?
C25 C26 C1 118.24(17) . . ?
C23 C26 C25 117.67(18) . . ?
C23 C26 C1 121.26(17) . . ?
C3 C2 C1 118.26(17) . . ?
C5 C2 C3 117.78(18) . . ?
C5 C2 C1 120.82(17) . . ?
O2 C1 C26 108.20(15) . . ?
O2 C1 C2 113.33(16) . . ?
O1 C1 O2 111.74(15) . . ?
O1 C1 C26 113.63(16) . . ?
O1 C1 C2 108.40(15) . . ?
C2 C1 C26 101.19(14) . . ?
C22 C23 H23 119.7 . . ?
C26 C23 C22 120.51(18) . . ?
C26 C23 H23 119.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.83(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.59(19) . . ?
C9 C8 C7 122.02(18) . . ?
C11 C8 C9 117.41(18) . . ?
C11 C8 C7 118.12(18) . . ?
C20 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C20 121.19(18) . . ?
C19 C20 C21 122.67(17) . . ?
C19 C20 C17 116.97(17) . . ?
C17 C20 C21 118.19(17) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C13 120.68(19) . . ?
C13 C10 H10 119.7 . . ?
C10 C13 C12 118.08(18) . . ?
C10 C13 C14 120.41(18) . . ?
C12 C13 C14 118.44(18) . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.59(18) . . ?
C15 C16 H16 119.7 . . ?
C4 C7 C8 118.19(18) . . ?
C6 C7 C4 117.19(18) . . ?
C6 C7 C8 122.28(18) . . ?
C16 C15 C18 117.62(18) . . ?
C16 C15 C14 117.75(17) . . ?
C18 C15 C14 121.46(17) . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.37(18) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.14(18) . . ?
C5 C6 H6 119.4 . . ?
C19 C18 C15 120.68(18) . . ?
C19 C18 H18 119.7 . . ?
C15 C18 H18 119.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.54(19) . . ?
C11 C12 H12 119.7 . . ?
O3 C14 O4 111.39(15) . . ?
O3 C14 C13 108.05(16) . . ?
O3 C14 C15 113.82(16) . . ?
O4 C14 C13 113.69(16) . . ?
O4 C14 C15 108.57(16) . . ?
C13 C14 C15 101.00(15) . . ?
C8 C11 H11 119.5 . . ?
C12 C11 C8 120.98(19) . . ?
C12 C11 H11 119.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O5 0.82 1.83 2.6419(19) 173.0 1_565 yes
O1 H1 O2 0.82 1.92 2.7416(19) 176.8 2_676 yes
O3 H3 O6 0.82 1.81 2.632(2) 176.2 1_545 yes
O4 H4 O3 0.82 1.98 2.799(2) 173.8 2_655 yes

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
C25 C24 C21 C22 -11.4(3) . . . . ?
C25 C24 C21 C20 151.45(18) . . . . ?
C25 C26 C1 O2 -52.3(2) . . . . ?
C25 C26 C1 O1 -176.99(16) . . . . ?
C25 C26 C1 C2 67.1(2) . . . . ?
C25 C26 C23 C22 -11.2(3) . . . . ?
C4 C3 C2 C1 -148.53(18) . . . . ?
C4 C3 C2 C5 11.6(3) . . . . ?
C4 C7 C6 C5 11.3(3) . . . . ?
C3 C4 C7 C8 151.89(18) . . . . ?
C3 C4 C7 C6 -11.2(3) . . . . ?
C3 C2 C1 O2 -174.32(16) . . . . ?
C3 C2 C1 O1 -49.7(2) . . . . ?
C3 C2 C1 C26 70.1(2) . . . . ?
C3 C2 C5 C6 -11.5(3) . . . . ?
C24 C25 C26 C1 -149.60(18) . . . . ?
C24 C25 C26 C23 11.6(3) . . . . ?
C24 C21 C20 C19 32.4(3) . . . . ?
C24 C21 C20 C17 -130.32(19) . . . . ?
C22 C21 C20 C19 -165.62(18) . . . . ?
C22 C21 C20 C17 31.6(3) . . . . ?
C21 C22 C23 C26 -0.4(3) . . . . ?
C26 C25 C24 C21 -0.2(3) . . . . ?
C2 C5 C6 C7 0.1(3) . . . . ?
C1 C26 C23 C22 149.35(18) . . . . ?
C1 C2 C5 C6 148.10(18) . . . . ?
C23 C22 C21 C24 11.7(3) . . . . ?
C23 C22 C21 C20 -150.37(19) . . . . ?
C23 C26 C1 O2 147.24(17) . . . . ?
C23 C26 C1 O1 22.5(2) . . . . ?
C23 C26 C1 C2 -93.4(2) . . . . ?
C9 C8 C7 C4 27.9(3) . . . . ?
C9 C8 C7 C6 -169.94(18) . . . . ?
C9 C8 C11 C12 -10.3(3) . . . . ?
C9 C10 C13 C12 -9.6(3) . . . . ?
C9 C10 C13 C14 150.27(19) . . . . ?
C8 C9 C10 C13 -1.5(3) . . . . ?
C8 C7 C6 C5 -151.04(19) . . . . ?
C17 C16 C15 C18 11.8(3) . . . . ?
C17 C16 C15 C14 -148.42(18) . . . . ?
C20 C19 C18 C15 -1.4(3) . . . . ?
C20 C17 C16 C15 -0.6(3) . . . . ?
C10 C9 C8 C7 -150.50(19) . . . . ?
C10 C9 C8 C11 11.4(3) . . . . ?
C10 C13 C12 C11 10.7(3) . . . . ?
C10 C13 C14 O3 29.1(2) . . . . ?
C10 C13 C14 O4 153.26(17) . . . . ?
C10 C13 C14 C15 -90.7(2) . . . . ?
C13 C12 C11 C8 -0.7(3) . . . . ?
C16 C17 C20 C21 152.20(18) . . . . ?
C16 C17 C20 C19 -11.5(3) . . . . ?
C16 C15 C18 C19 -10.8(3) . . . . ?
C16 C15 C14 O3 -47.7(2) . . . . ?
C16 C15 C14 O4 -172.39(16) . . . . ?
C16 C15 C14 C13 67.8(2) . . . . ?
C7 C4 C3 C2 -0.2(3) . . . . ?
C7 C8 C11 C12 152.32(19) . . . . ?
C5 C2 C1 O2 26.2(2) . . . . ?
C5 C2 C1 O1 150.80(17) . . . . ?
C5 C2 C1 C26 -89.4(2) . . . . ?
C18 C19 C20 C21 -150.45(19) . . . . ?
C18 C19 C20 C17 12.5(3) . . . . ?
C18 C15 C14 O3 152.87(17) . . . . ?
C18 C15 C14 O4 28.2(2) . . . . ?
C18 C15 C14 C13 -91.6(2) . . . . ?
C12 C13 C14 O3 -171.14(16) . . . . ?
C12 C13 C14 O4 -47.0(2) . . . . ?
C12 C13 C14 C15 69.1(2) . . . . ?
C14 C13 C12 C11 -149.55(19) . . . . ?
C14 C15 C18 C19 148.63(19) . . . . ?
C11 C8 C7 C4 -133.84(19) . . . . ?
C11 C8 C7 C6 28.3(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 1.109
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2479744'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2ketals-[1,1][3]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H44 O4'
_chemical_formula_sum            'C46 H44 O4'
_chemical_formula_weight         660.81
_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 0.0033 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'

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

_cell_length_a                   11.3613(3)
_cell_length_b                   9.1856(3)
_cell_length_c                   18.8517(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.6800(10)
_cell_angle_gamma                90
_cell_volume                     1884.59(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      60.64
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8121.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15481
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3636
_reflns_number_total             4278
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.090
_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)+(0.0535P)²+0.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1198
_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:
 C20(H20A,H20B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_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 0.26460(8) 0.28989(9) 0.79158(5) 0.0331(2) Uani 1 1 d . . . . .
C1 C 0.25449(11) 0.23232(13) 0.72092(6) 0.0293(2) Uani 1 1 d . . . . .
O2 O 0.18816(8) 0.10014(9) 0.70808(5) 0.0334(2) Uani 1 1 d . . . . .
C2 C 0.19736(10) 0.35155(13) 0.66441(6) 0.0297(2) Uani 1 1 d . . . . .
C3 C 0.15254(11) 0.31384(14) 0.58985(7) 0.0316(3) Uani 1 1 d . . . . .
H3 H 0.129678 0.218117 0.576722 0.038 Uiso 1 1 calc R U . . .
C4 C 0.14183(10) 0.41778(14) 0.53525(7) 0.0314(3) Uani 1 1 d . . . . .
H4 H 0.110479 0.391189 0.485799 0.038 Uiso 1 1 calc R U . . .
C5 C 0.21511(12) 0.49840(14) 0.68263(7) 0.0341(3) Uani 1 1 d . . . . .
H5 H 0.234183 0.527052 0.731942 0.041 Uiso 1 1 calc R U . . .
C6 C 0.20455(12) 0.60231(14) 0.62771(7) 0.0351(3) Uani 1 1 d . . . . .
H6 H 0.215736 0.700091 0.640688 0.042 Uiso 1 1 calc R U . . .
C7 C 0.17734(10) 0.56230(13) 0.55311(7) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.21134(11) 0.65570(13) 0.49725(6) 0.0307(3) Uani 1 1 d . . . . .
C9 C 0.16459(11) 0.63419(14) 0.42071(7) 0.0331(3) Uani 1 1 d . . . . .
H9 H 0.092105 0.581979 0.402236 0.040 Uiso 1 1 calc R U . . .
C10 C 0.22474(11) 0.68960(14) 0.37189(7) 0.0320(3) Uani 1 1 d . . . . .
H10 H 0.192063 0.673155 0.321365 0.038 Uiso 1 1 calc R U . . .
C11 C 0.31130(13) 0.74939(15) 0.52129(7) 0.0381(3) Uani 1 1 d . . . . .
H11 H 0.338652 0.775254 0.571025 0.046 Uiso 1 1 calc R U . . .
C12 C 0.37066(13) 0.80468(15) 0.47244(7) 0.0381(3) Uani 1 1 d . . . . .
H12 H 0.437175 0.866934 0.490194 0.046 Uiso 1 1 calc R U . . .
C13 C 0.33332(11) 0.76948(13) 0.39733(7) 0.0293(2) Uani 1 1 d . . . . .
C14 C 0.41945(10) 0.79583(13) 0.35222(6) 0.0290(2) Uani 1 1 d . . . . .
C15 C 0.42682(11) 0.69671(14) 0.29734(7) 0.0321(3) Uani 1 1 d . . . . .
H15 H 0.364119 0.629318 0.279777 0.039 Uiso 1 1 calc R U . . .
C16 C 0.52681(11) 0.69778(14) 0.26873(7) 0.0331(3) Uani 1 1 d . . . . .
H16 H 0.530303 0.630598 0.232486 0.040 Uiso 1 1 calc R U . . .
C17 C 0.50910(11) 0.90441(13) 0.37121(7) 0.0324(3) Uani 1 1 d . . . . .
H17 H 0.501550 0.977857 0.403576 0.039 Uiso 1 1 calc R U . . .
C18 C 0.60940(11) 0.90527(13) 0.34284(7) 0.0312(3) Uani 1 1 d . . . . .
H18 H 0.668474 0.978002 0.356928 0.037 Uiso 1 1 calc R U . . .
C19 C 0.62172(10) 0.79777(13) 0.29348(6) 0.0287(2) Uani 1 1 d . . . . .
C20 C 0.06586(12) 0.10825(16) 0.71586(8) 0.0405(3) Uani 1 1 d . . . . .
H20A H 0.027961 0.200195 0.696589 0.049 Uiso 1 1 calc R U . . .
H20B H 0.068745 0.101401 0.767675 0.049 Uiso 1 1 calc R U . . .
C21 C -0.00660(14) -0.0154(2) 0.67339(10) 0.0591(4) Uani 1 1 d . . . . .
H21A H -0.016766 -0.001781 0.621490 0.089 Uiso 1 1 calc R U . . .
H21B H -0.085786 -0.018924 0.682061 0.089 Uiso 1 1 calc R U . . .
H21C H 0.036197 -0.105142 0.689337 0.089 Uiso 1 1 calc R U . . .
C22 C 0.32739(13) 0.19992(16) 0.85312(7) 0.0417(3) Uani 1 1 d . . . . .
H22A H 0.415037 0.199925 0.858937 0.050 Uiso 1 1 calc R U . . .
H22B H 0.297662 0.100532 0.845210 0.050 Uiso 1 1 calc R U . . .
C23 C 0.30185(15) 0.2623(2) 0.92045(8) 0.0518(4) Uani 1 1 d . . . . .
H23A H 0.215091 0.259332 0.914511 0.078 Uiso 1 1 calc R U . . .
H23B H 0.329894 0.361284 0.926960 0.078 Uiso 1 1 calc R U . . .
H23C H 0.344179 0.206169 0.963118 0.078 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
O1 C1 1.4068(14) . ?
O1 C22 1.4362(15) . ?
C1 O2 1.4128(14) . ?
C1 C2 1.5359(17) . ?
C1 C19 1.5322(16) 3_666 ?
O2 C20 1.4403(15) . ?
C2 C3 1.3943(17) . ?
C2 C5 1.3922(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3834(17) . ?
C4 H4 0.9300 . ?
C4 C7 1.4002(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3878(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.3996(17) . ?
C7 C8 1.4925(16) . ?
C8 C9 1.4012(17) . ?
C8 C11 1.3929(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.3907(17) . ?
C10 H10 0.9300 . ?
C10 C13 1.3966(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.3846(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.3945(18) . ?
C13 C14 1.4889(16) . ?
C14 C15 1.3987(17) . ?
C14 C17 1.3968(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.3904(17) . ?
C16 H16 0.9300 . ?
C16 C19 1.3910(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.3908(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.3911(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.494(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.495(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C1 O1 C22 115.79(10) . . ?
O1 C1 O2 112.33(9) . . ?
O1 C1 C2 106.98(9) . . ?
O1 C1 C19 113.95(10) . 3_666 ?
O2 C1 C2 113.30(10) . . ?
O2 C1 C19 106.64(9) . 3_666 ?
C19 C1 C2 103.43(9) 3_666 . ?
C1 O2 C20 114.89(9) . . ?
C3 C2 C1 118.78(11) . . ?
C5 C2 C1 121.15(11) . . ?
C5 C2 C3 118.33(11) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.48(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C7 121.18(11) . . ?
C7 C4 H4 119.4 . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.46(11) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.06(12) . . ?
C7 C6 H6 119.5 . . ?
C4 C7 C8 119.37(11) . . ?
C6 C7 C4 117.12(11) . . ?
C6 C7 C8 122.06(11) . . ?
C9 C8 C7 123.17(11) . . ?
C11 C8 C7 118.53(11) . . ?
C11 C8 C9 117.05(11) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.12(12) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C13 121.22(11) . . ?
C13 C10 H10 119.4 . . ?
C8 C11 H11 119.4 . . ?
C12 C11 C8 121.17(12) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.73(12) . . ?
C13 C12 H12 119.1 . . ?
C10 C13 C14 123.35(11) . . ?
C12 C13 C10 116.86(11) . . ?
C12 C13 C14 118.95(11) . . ?
C15 C14 C13 120.36(11) . . ?
C17 C14 C13 121.35(11) . . ?
C17 C14 C15 117.40(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.76(11) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C19 121.03(11) . . ?
C19 C16 H16 119.5 . . ?
C14 C17 H17 119.2 . . ?
C18 C17 C14 121.55(11) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.26(11) . . ?
C19 C18 H18 119.9 . . ?
C16 C19 C1 118.95(11) . 3_666 ?
C16 C19 C18 118.42(11) . . ?
C18 C19 C1 121.35(11) . 3_666 ?
O2 C20 H20A 110.1 . . ?
O2 C20 H20B 110.1 . . ?
O2 C20 C21 107.79(12) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
O1 C22 C23 107.04(12) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 O2 C20 57.03(13) . . . . ?
O1 C1 C2 C3 -166.23(10) . . . . ?
O1 C1 C2 C5 29.04(14) . . . . ?
C1 O1 C22 C23 -166.60(11) . . . . ?
C1 O2 C20 C21 158.17(12) . . . . ?
C1 C2 C3 C4 -156.64(11) . . . . ?
C1 C2 C5 C6 156.12(12) . . . . ?
O2 C1 C2 C3 -41.89(14) . . . . ?
O2 C1 C2 C5 153.38(11) . . . . ?
C2 C1 O2 C20 -64.35(13) . . . . ?
C2 C3 C4 C7 1.07(18) . . . . ?
C2 C5 C6 C7 -0.74(19) . . . . ?
C3 C2 C5 C6 -8.68(18) . . . . ?
C3 C4 C7 C6 -10.28(17) . . . . ?
C3 C4 C7 C8 156.24(11) . . . . ?
C4 C7 C8 C9 27.41(17) . . . . ?
C4 C7 C8 C11 -139.42(12) . . . . ?
C5 C2 C3 C4 8.52(17) . . . . ?
C5 C6 C7 C4 10.11(18) . . . . ?
C5 C6 C7 C8 -156.02(12) . . . . ?
C6 C7 C8 C9 -166.75(12) . . . . ?
C6 C7 C8 C11 26.41(17) . . . . ?
C7 C8 C9 C10 -159.30(11) . . . . ?
C7 C8 C11 C12 160.12(12) . . . . ?
C8 C9 C10 C13 -0.47(19) . . . . ?
C8 C11 C12 C13 0.1(2) . . . . ?
C9 C8 C11 C12 -7.51(19) . . . . ?
C9 C10 C13 C12 -6.98(18) . . . . ?
C9 C10 C13 C14 162.38(11) . . . . ?
C10 C13 C14 C15 -27.50(17) . . . . ?
C10 C13 C14 C17 163.61(12) . . . . ?
C11 C8 C9 C10 7.71(18) . . . . ?
C11 C12 C13 C10 7.22(19) . . . . ?
C11 C12 C13 C14 -162.62(12) . . . . ?
C12 C13 C14 C15 141.64(12) . . . . ?
C12 C13 C14 C17 -27.25(17) . . . . ?
C13 C14 C15 C16 -162.78(11) . . . . ?
C13 C14 C17 C18 162.37(11) . . . . ?
C14 C15 C16 C19 -0.41(19) . . . . ?
C14 C17 C18 C19 0.95(19) . . . . ?
C15 C14 C17 C18 -6.84(18) . . . . ?
C15 C16 C19 C1 161.66(11) . . . 3_666 ?
C15 C16 C19 C18 -5.60(18) . . . . ?
C17 C14 C15 C16 6.54(18) . . . . ?
C17 C18 C19 C1 -161.63(11) . . . 3_666 ?
C17 C18 C19 C16 5.31(18) . . . . ?
C19 C1 O2 C20 -177.47(10) 3_666 . . . ?
C19 C1 C2 C3 73.15(13) 3_666 . . . ?
C19 C1 C2 C5 -91.58(13) 3_666 . . . ?
C22 O1 C1 O2 60.94(13) . . . . ?
C22 O1 C1 C2 -174.13(10) . . . . ?
C22 O1 C1 C19 -60.46(13) . . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2479743'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2ketals-[1,1][2]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 O4'
_chemical_formula_sum            'C34 H36 O4'
_chemical_formula_weight         508.63
_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 0.0033 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'

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

_cell_length_a                   25.4477(16)
_cell_length_b                   11.3272(7)
_cell_length_c                   9.7211(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.216(2)
_cell_angle_gamma                90
_cell_volume                     2773.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    218.00
_cell_measurement_theta_max      60.48
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.8298.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29296
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.617
_diffrn_ambient_temperature      218.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             6099
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.044
_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)+(0.0632P)²+0.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1302
_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:
 C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_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 0.89673(4) 0.01429(9) 1.07592(9) 0.0299(2) Uani 1 1 d . . . . .
O2 O 0.92835(4) 0.14124(9) 0.91560(10) 0.0298(2) Uani 1 1 d . . . . .
O3 O 0.59647(4) 0.00936(9) 0.21989(9) 0.0338(2) Uani 1 1 d . . . . .
O4 O 0.57848(4) -0.16279(9) 0.33659(11) 0.0356(2) Uani 1 1 d . . . . .
C1 C 0.88758(5) 0.06373(12) 0.94169(13) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.83226(5) 0.12175(12) 0.92369(13) 0.0269(3) Uani 1 1 d . . . . .
C3 C 0.81815(6) 0.19547(12) 0.80933(14) 0.0308(3) Uani 1 1 d . . . . .
H3 H 0.844569 0.238148 0.772411 0.037 Uiso 1 1 calc R U . . .
C4 C 0.76567(6) 0.20633(13) 0.74980(14) 0.0309(3) Uani 1 1 d . . . . .
H4 H 0.756946 0.256642 0.673033 0.037 Uiso 1 1 calc R U . . .
C5 C 0.79161(5) 0.07595(12) 0.99016(13) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.799925 0.037271 1.076070 0.034 Uiso 1 1 calc R U . . .
C6 C 0.73891(5) 0.08715(13) 0.93017(13) 0.0286(3) Uani 1 1 d . . . . .
H6 H 0.711956 0.056260 0.976453 0.034 Uiso 1 1 calc R U . . .
C7 C 0.72526(5) 0.14375(12) 0.80176(13) 0.0268(3) Uani 1 1 d . . . . .
C8 C 0.67631(5) 0.11397(12) 0.70457(13) 0.0272(3) Uani 1 1 d . . . . .
C9 C 0.65890(5) 0.18133(12) 0.58557(14) 0.0304(3) Uani 1 1 d . . . . .
H9 H 0.666673 0.262448 0.585097 0.036 Uiso 1 1 calc R U . . .
C10 C 0.63029(6) 0.12960(13) 0.46833(14) 0.0315(3) Uani 1 1 d . . . . .
H10 H 0.619770 0.175527 0.388612 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65485(6) 0.00076(13) 0.71021(14) 0.0308(3) Uani 1 1 d . . . . .
H11 H 0.660510 -0.041584 0.794188 0.037 Uiso 1 1 calc R U . . .
C12 C 0.62545(6) -0.05020(13) 0.59474(14) 0.0324(3) Uani 1 1 d . . . . .
H12 H 0.610975 -0.125993 0.601377 0.039 Uiso 1 1 calc R U . . .
C13 C 0.61714(5) 0.01036(13) 0.46823(14) 0.0298(3) Uani 1 1 d . . . . .
C14 C 0.61234(5) -0.06469(13) 0.33472(14) 0.0310(3) Uani 1 1 d . . . . .
C15 C 0.66980(5) -0.10995(13) 0.34130(14) 0.0297(3) Uani 1 1 d . . . . .
C16 C 0.70911(6) -0.02958(13) 0.31933(14) 0.0325(3) Uani 1 1 d . . . . .
H16 H 0.700487 0.035274 0.260064 0.039 Uiso 1 1 calc R U . . .
C17 C 0.76091(6) -0.04430(13) 0.38408(14) 0.0313(3) Uani 1 1 d . . . . .
H17 H 0.786951 0.010854 0.368010 0.038 Uiso 1 1 calc R U . . .
C18 C 0.68556(6) -0.21512(13) 0.40985(15) 0.0319(3) Uani 1 1 d . . . . .
H18 H 0.660809 -0.276371 0.412545 0.038 Uiso 1 1 calc R U . . .
C19 C 0.73742(5) -0.23012(13) 0.47406(14) 0.0311(3) Uani 1 1 d . . . . .
H19 H 0.747476 -0.301808 0.518973 0.037 Uiso 1 1 calc R U . . .
C20 C 0.77503(5) -0.13982(12) 0.47288(13) 0.0271(3) Uani 1 1 d . . . . .
C21 C 0.82140(5) -0.12762(12) 0.58442(13) 0.0266(3) Uani 1 1 d . . . . .
C22 C 0.86367(5) -0.05048(13) 0.57372(14) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.872720 -0.032198 0.485742 0.035 Uiso 1 1 calc R U . . .
C23 C 0.89238(5) -0.00069(13) 0.69209(14) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.920206 0.052069 0.683217 0.035 Uiso 1 1 calc R U . . .
C24 C 0.81678(6) -0.17101(12) 0.71717(14) 0.0292(3) Uani 1 1 d . . . . .
H24 H 0.793608 -0.234215 0.726458 0.035 Uiso 1 1 calc R U . . .
C25 C 0.84581(5) -0.12228(12) 0.83496(14) 0.0280(3) Uani 1 1 d . . . . .
H25 H 0.842239 -0.152836 0.923046 0.034 Uiso 1 1 calc R U . . .
C26 C 0.88026(5) -0.02831(12) 0.82375(13) 0.0262(3) Uani 1 1 d . . . . .
C27 C 0.94470(6) -0.05343(15) 1.10485(15) 0.0375(3) Uani 1 1 d . . . . .
H27A H 0.975297 -0.000657 1.126118 0.045 Uiso 1 1 calc R U . . .
H27B H 0.949729 -0.101286 1.023765 0.045 Uiso 1 1 calc R U . . .
C28 C 0.94013(7) -0.13140(16) 1.22640(17) 0.0440(4) Uani 1 1 d . . . . .
H28A H 0.911861 -0.188228 1.201422 0.066 Uiso 1 1 calc R U . . .
H28B H 0.932167 -0.083799 1.303761 0.066 Uiso 1 1 calc R U . . .
H28C H 0.973391 -0.172823 1.252981 0.066 Uiso 1 1 calc R U . . .
C29 C 0.93558(6) 0.24163(14) 1.00677(15) 0.0373(3) Uani 1 1 d . . . . .
H29A H 0.956314 0.219049 1.095668 0.045 Uiso 1 1 calc R U . . .
H29B H 0.901034 0.271299 1.024804 0.045 Uiso 1 1 calc R U . . .
C30 C 0.96407(7) 0.33489(15) 0.93856(18) 0.0456(4) Uani 1 1 d . . . . .
H30A H 0.943264 0.356735 0.850756 0.068 Uiso 1 1 calc R U . . .
H30B H 0.998342 0.305059 0.921974 0.068 Uiso 1 1 calc R U . . .
H30C H 0.969165 0.403613 0.998518 0.068 Uiso 1 1 calc R U . . .
C31 C 0.59518(7) -0.04937(16) 0.08820(15) 0.0431(4) Uani 1 1 d . . . . .
H31A H 0.572109 -0.118911 0.084405 0.052 Uiso 1 1 calc R U . . .
H31B H 0.630958 -0.075409 0.076108 0.052 Uiso 1 1 calc R U . . .
C32 C 0.57448(7) 0.03536(16) -0.02421(16) 0.0442(4) Uani 1 1 d . . . . .
H32A H 0.572197 -0.003640 -0.113696 0.066 Uiso 1 1 calc R U . . .
H32B H 0.598300 0.102406 -0.022026 0.066 Uiso 1 1 calc R U . . .
H32C H 0.539493 0.062384 -0.009945 0.066 Uiso 1 1 calc R U . . .
C33 C 0.52416(6) -0.13301(17) 0.3496(2) 0.0478(4) Uani 1 1 d . . . . .
H33A H 0.512668 -0.064768 0.290929 0.057 Uiso 1 1 calc R U . . .
H33B H 0.521244 -0.112715 0.446203 0.057 Uiso 1 1 calc R U . . .
C34 C 0.49023(8) -0.2367(2) 0.3053(2) 0.0655(6) Uani 1 1 d . . . . .
H34A H 0.492296 -0.254294 0.208604 0.098 Uiso 1 1 calc R U . . .
H34B H 0.453732 -0.219262 0.316249 0.098 Uiso 1 1 calc R U . . .
H34C H 0.502479 -0.304342 0.362260 0.098 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
O1 C1 1.4084(15) . ?
O1 C27 1.4350(17) . ?
O2 C1 1.4096(16) . ?
O2 C29 1.4373(17) . ?
O3 C14 1.4086(17) . ?
O3 C31 1.4388(17) . ?
O4 C14 1.4079(17) . ?
O4 C33 1.4459(19) . ?
C1 C2 1.5406(18) . ?
C1 C26 1.5412(18) . ?
C2 C3 1.3957(19) . ?
C2 C5 1.3959(19) . ?
C3 H3 0.9400 . ?
C3 C4 1.3829(19) . ?
C4 H4 0.9400 . ?
C4 C7 1.401(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.3896(19) . ?
C6 H6 0.9400 . ?
C6 C7 1.4021(18) . ?
C7 C8 1.4907(18) . ?
C8 C9 1.4036(19) . ?
C8 C11 1.398(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.3911(19) . ?
C10 H10 0.9400 . ?
C10 C13 1.392(2) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.3976(19) . ?
C13 C14 1.5416(19) . ?
C14 C15 1.5420(19) . ?
C15 C16 1.392(2) . ?
C15 C18 1.396(2) . ?
C16 H16 0.9400 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9400 . ?
C17 C20 1.399(2) . ?
C18 H18 0.9400 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9400 . ?
C19 C20 1.4020(19) . ?
C20 C21 1.4904(18) . ?
C21 C22 1.4013(19) . ?
C21 C24 1.4015(18) . ?
C22 H22 0.9400 . ?
C22 C23 1.3912(19) . ?
C23 H23 0.9400 . ?
C23 C26 1.3942(18) . ?
C24 H24 0.9400 . ?
C24 C25 1.3856(19) . ?
C25 H25 0.9400 . ?
C25 C26 1.3931(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.493(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.490(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.493(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.485(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?

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
C1 O1 C27 114.68(10) . . ?
C1 O2 C29 114.48(10) . . ?
C14 O3 C31 113.41(11) . . ?
C14 O4 C33 114.30(12) . . ?
O1 C1 O2 112.70(10) . . ?
O1 C1 C2 107.60(10) . . ?
O1 C1 C26 114.00(11) . . ?
O2 C1 C2 113.44(11) . . ?
O2 C1 C26 107.53(10) . . ?
C2 C1 C26 101.12(10) . . ?
C3 C2 C1 118.21(12) . . ?
C3 C2 C5 117.88(12) . . ?
C5 C2 C1 120.96(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.65(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C7 121.24(13) . . ?
C7 C4 H4 119.4 . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.43(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.12(12) . . ?
C7 C6 H6 119.4 . . ?
C4 C7 C6 116.82(12) . . ?
C4 C7 C8 118.42(12) . . ?
C6 C7 C8 122.62(12) . . ?
C9 C8 C7 122.42(13) . . ?
C11 C8 C7 118.59(12) . . ?
C11 C8 C9 116.87(12) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(13) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C13 120.47(13) . . ?
C13 C10 H10 119.8 . . ?
C8 C11 H11 119.3 . . ?
C12 C11 C8 121.34(13) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.37(13) . . ?
C13 C12 H12 119.8 . . ?
C10 C13 C12 118.01(13) . . ?
C10 C13 C14 121.73(12) . . ?
C12 C13 C14 117.00(13) . . ?
O3 C14 C13 108.55(11) . . ?
O3 C14 C15 113.18(11) . . ?
O4 C14 O3 111.93(11) . . ?
O4 C14 C13 113.54(11) . . ?
O4 C14 C15 108.39(11) . . ?
C13 C14 C15 100.83(10) . . ?
C16 C15 C14 118.31(13) . . ?
C16 C15 C18 117.89(13) . . ?
C18 C15 C14 120.65(12) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.60(14) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C20 121.11(13) . . ?
C20 C17 H17 119.4 . . ?
C15 C18 H18 119.7 . . ?
C19 C18 C15 120.63(13) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.90(13) . . ?
C20 C19 H19 119.5 . . ?
C17 C20 C19 116.99(12) . . ?
C17 C20 C21 118.96(12) . . ?
C19 C20 C21 122.15(12) . . ?
C22 C21 C20 122.70(12) . . ?
C22 C21 C24 116.96(12) . . ?
C24 C21 C20 118.40(12) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.62(12) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C26 120.63(12) . . ?
C26 C23 H23 119.7 . . ?
C21 C24 H24 119.5 . . ?
C25 C24 C21 121.08(13) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.46(12) . . ?
C26 C25 H25 119.8 . . ?
C23 C26 C1 120.81(12) . . ?
C25 C26 C1 117.98(11) . . ?
C25 C26 C23 117.87(12) . . ?
O1 C27 H27A 110.1 . . ?
O1 C27 H27B 110.1 . . ?
O1 C27 C28 108.12(12) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
O2 C29 C30 108.31(12) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 110.0 . . ?
O3 C31 H31B 110.0 . . ?
O3 C31 C32 108.35(13) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
O4 C33 C34 108.29(15) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 C2 C3 168.32(11) . . . . ?
O1 C1 C2 C5 -31.51(16) . . . . ?
O1 C1 C26 C23 -153.54(12) . . . . ?
O1 C1 C26 C25 47.56(16) . . . . ?
O2 C1 C2 C3 42.95(16) . . . . ?
O2 C1 C2 C5 -156.88(11) . . . . ?
O2 C1 C26 C23 -27.84(16) . . . . ?
O2 C1 C26 C25 173.26(11) . . . . ?
O3 C14 C15 C16 45.53(16) . . . . ?
O3 C14 C15 C18 -154.93(12) . . . . ?
O4 C14 C15 C16 170.32(12) . . . . ?
O4 C14 C15 C18 -30.15(17) . . . . ?
C1 O1 C27 C28 -161.16(12) . . . . ?
C1 O2 C29 C30 -159.51(13) . . . . ?
C1 C2 C3 C4 149.99(13) . . . . ?
C1 C2 C5 C6 -149.53(13) . . . . ?
C2 C1 C26 C23 91.33(14) . . . . ?
C2 C1 C26 C25 -67.57(14) . . . . ?
C2 C3 C4 C7 -0.2(2) . . . . ?
C2 C5 C6 C7 0.4(2) . . . . ?
C3 C2 C5 C6 10.7(2) . . . . ?
C3 C4 C7 C6 11.1(2) . . . . ?
C3 C4 C7 C8 -152.65(13) . . . . ?
C4 C7 C8 C9 -26.26(19) . . . . ?
C4 C7 C8 C11 136.63(13) . . . . ?
C5 C2 C3 C4 -10.8(2) . . . . ?
C5 C6 C7 C4 -11.20(19) . . . . ?
C5 C6 C7 C8 151.85(13) . . . . ?
C6 C7 C8 C9 170.95(12) . . . . ?
C6 C7 C8 C11 -26.16(19) . . . . ?
C7 C8 C9 C10 150.66(13) . . . . ?
C7 C8 C11 C12 -152.64(13) . . . . ?
C8 C9 C10 C13 1.7(2) . . . . ?
C8 C11 C12 C13 0.9(2) . . . . ?
C9 C8 C11 C12 11.2(2) . . . . ?
C9 C10 C13 C12 10.6(2) . . . . ?
C9 C10 C13 C14 -148.43(13) . . . . ?
C10 C13 C14 O3 -29.32(17) . . . . ?
C10 C13 C14 O4 -154.47(13) . . . . ?
C10 C13 C14 C15 89.82(15) . . . . ?
C11 C8 C9 C10 -12.50(19) . . . . ?
C11 C12 C13 C10 -11.9(2) . . . . ?
C11 C12 C13 C14 148.08(13) . . . . ?
C12 C13 C14 O3 171.48(12) . . . . ?
C12 C13 C14 O4 46.32(16) . . . . ?
C12 C13 C14 C15 -69.38(15) . . . . ?
C13 C14 C15 C16 -70.20(14) . . . . ?
C13 C14 C15 C18 89.33(15) . . . . ?
C14 O3 C31 C32 176.30(12) . . . . ?
C14 O4 C33 C34 162.06(14) . . . . ?
C14 C15 C16 C17 149.23(13) . . . . ?
C14 C15 C18 C19 -149.06(13) . . . . ?
C15 C16 C17 C20 0.0(2) . . . . ?
C15 C18 C19 C20 0.6(2) . . . . ?
C16 C15 C18 C19 10.6(2) . . . . ?
C16 C17 C20 C19 11.1(2) . . . . ?
C16 C17 C20 C21 -153.59(13) . . . . ?
C17 C20 C21 C22 -26.77(19) . . . . ?
C17 C20 C21 C24 136.83(14) . . . . ?
C18 C15 C16 C17 -10.9(2) . . . . ?
C18 C19 C20 C17 -11.36(19) . . . . ?
C18 C19 C20 C21 152.77(13) . . . . ?
C19 C20 C21 C22 169.40(13) . . . . ?
C19 C20 C21 C24 -27.00(19) . . . . ?
C20 C21 C22 C23 150.72(13) . . . . ?
C20 C21 C24 C25 -152.10(13) . . . . ?
C21 C22 C23 C26 1.2(2) . . . . ?
C21 C24 C25 C26 0.2(2) . . . . ?
C22 C21 C24 C25 12.4(2) . . . . ?
C22 C23 C26 C1 -147.30(13) . . . . ?
C22 C23 C26 C25 11.6(2) . . . . ?
C24 C21 C22 C23 -13.1(2) . . . . ?
C24 C25 C26 C1 147.21(13) . . . . ?
C24 C25 C26 C23 -12.3(2) . . . . ?
C26 C1 C2 C3 -71.87(14) . . . . ?
C26 C1 C2 C5 88.30(14) . . . . ?
C27 O1 C1 O2 -59.91(15) . . . . ?
C27 O1 C1 C2 174.28(11) . . . . ?
C27 O1 C1 C26 63.01(15) . . . . ?
C29 O2 C1 O1 -61.06(15) . . . . ?
C29 O2 C1 C2 61.53(14) . . . . ?
C29 O2 C1 C26 172.47(11) . . . . ?
C31 O3 C14 O4 -59.04(15) . . . . ?
C31 O3 C14 C13 174.86(11) . . . . ?
C31 O3 C14 C15 63.81(15) . . . . ?
C33 O4 C14 O3 -62.31(15) . . . . ?
C33 O4 C14 C13 61.02(16) . . . . ?
C33 O4 C14 C15 172.17(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d8v22018
_database_code_depnum_ccdc_archive 'CCDC 2479728'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            2dbts-[1,1][2]PCP
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 O4'
_chemical_formula_weight         448.49

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.7797(4)
_cell_length_b                   11.4128(3)
_cell_length_c                   12.1013(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2179.33(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      5.544
_cell_measurement_theta_max      55.022

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18843
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4249
_reflns_number_gt                3890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.991

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0565P)²+0.3065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1698 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4249
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
O1 O 0.53534(12) 1.12862(16) 0.59909(17) 0.0411(5) Uani 1 1 d . . . . .
O2 O 0.44366(13) 1.10862(17) 0.74125(17) 0.0421(5) Uani 1 1 d . . . . .
O3 O 0.30312(12) 0.37719(16) 0.25791(16) 0.0387(5) Uani 1 1 d . . . . .
O4 O 0.21618(11) 0.35280(16) 0.40343(18) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.5057(2) 1.2449(3) 0.6227(3) 0.0494(8) Uani 1 1 d . . . . .
H1A H 0.4678 1.2726 0.5653 0.059 Uiso 1 1 calc R U . . .
H1B H 0.5527 1.2992 0.6297 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4598(3) 1.2312(3) 0.7306(4) 0.0639(11) Uani 1 1 d . . . . .
H2A H 0.4946 1.2589 0.7913 0.077 Uiso 1 1 calc R U . . .
H2B H 0.4072 1.2750 0.7300 0.077 Uiso 1 1 calc R U . . .
C3 C 0.47013(17) 1.0562(2) 0.6410(2) 0.0346(6) Uani 1 1 d . . . . .
C4 C 0.39562(17) 1.0417(2) 0.5590(2) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.41257(18) 1.0241(2) 0.4481(2) 0.0401(6) Uani 1 1 d . . . . .
H5 H 0.4611 1.0566 0.4171 0.048 Uiso 1 1 calc R U . . .
C6 C 0.35862(19) 0.9589(2) 0.3828(2) 0.0405(7) Uani 1 1 d . . . . .
H6 H 0.3712 0.9483 0.3084 0.049 Uiso 1 1 calc R U . . .
C7 C 0.28509(15) 0.9083(2) 0.4270(2) 0.0323(6) Uani 1 1 d . . . . .
C8 C 0.26065(18) 0.9469(2) 0.5319(2) 0.0356(6) Uani 1 1 d . . . . .
H8 H 0.2067 0.9293 0.5580 0.043 Uiso 1 1 calc R U . . .
C9 C 0.31549(17) 1.0109(2) 0.5974(3) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.2987 1.0336 0.6679 0.042 Uiso 1 1 calc R U . . .
C10 C 0.25162(17) 0.7959(2) 0.3809(2) 0.0335(6) Uani 1 1 d . . . . .
C11 C 0.28635(19) 0.7456(2) 0.2858(2) 0.0401(7) Uani 1 1 d . . . . .
H11 H 0.3103 0.7939 0.2323 0.048 Uiso 1 1 calc R U . . .
C12 C 0.28596(19) 0.6255(2) 0.2694(2) 0.0394(7) Uani 1 1 d . . . . .
H12 H 0.3106 0.5939 0.2062 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2487(2) 0.5519(2) 0.3475(2) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.20034(16) 0.6034(2) 0.4297(3) 0.0407(7) Uani 1 1 d . . . . .
H14 H 0.1665 0.5566 0.4745 0.049 Uiso 1 1 calc R U . . .
C15 C 0.20163(17) 0.7228(3) 0.4463(3) 0.0416(7) Uani 1 1 d . . . . .
H15 H 0.1686 0.7553 0.5021 0.050 Uiso 1 1 calc R U . . .
C16 C 0.27952(17) 0.4272(2) 0.3601(2) 0.0339(6) Uani 1 1 d . . . . .
C17 C 0.3002(2) 0.2535(3) 0.2755(3) 0.0554(9) Uani 1 1 d . . . . .
H17A H 0.3567 0.2225 0.2873 0.066 Uiso 1 1 calc R U . . .
H17B H 0.2752 0.2142 0.2123 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2461(2) 0.2365(2) 0.3770(3) 0.0444(7) Uani 1 1 d . . . . .
H18A H 0.1991 0.1842 0.3618 0.053 Uiso 1 1 calc R U . . .
H18B H 0.2793 0.2045 0.4374 0.053 Uiso 1 1 calc R U . . .
C19 C 0.35597(16) 0.4412(2) 0.4389(2) 0.0312(5) Uani 1 1 d . . . . .
C20 C 0.34216(18) 0.4505(2) 0.5523(2) 0.0363(6) Uani 1 1 d . . . . .
H20 H 0.2958 0.4134 0.5843 0.044 Uiso 1 1 calc R U . . .
C21 C 0.39710(17) 0.5146(2) 0.6170(2) 0.0358(6) Uani 1 1 d . . . . .
H21 H 0.3883 0.5177 0.6929 0.043 Uiso 1 1 calc R U . . .
C22 C 0.46596(16) 0.5752(2) 0.5711(2) 0.0321(6) Uani 1 1 d . . . . .
C23 C 0.48732(17) 0.5448(2) 0.4624(2) 0.0338(6) Uani 1 1 d . . . . .
H23 H 0.5392 0.5688 0.4337 0.041 Uiso 1 1 calc R U . . .
C24 C 0.43335(17) 0.4802(2) 0.3975(3) 0.0349(6) Uani 1 1 d . . . . .
H24 H 0.4486 0.4623 0.3252 0.042 Uiso 1 1 calc R U . . .
C25 C 0.49676(16) 0.6871(2) 0.6206(2) 0.0327(5) Uani 1 1 d . . . . .
C26 C 0.45354(18) 0.7382(2) 0.7099(2) 0.0374(6) Uani 1 1 d . . . . .
H26 H 0.4237 0.6905 0.7585 0.045 Uiso 1 1 calc R U . . .
C27 C 0.45446(18) 0.8580(2) 0.7269(2) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.4247 0.8898 0.7861 0.045 Uiso 1 1 calc R U . . .
C28 C 0.49921(18) 0.9307(2) 0.6568(2) 0.0345(6) Uani 1 1 d . . . . .
C29 C 0.55368(18) 0.8793(2) 0.5806(3) 0.0392(7) Uani 1 1 d . . . . .
H29 H 0.5911 0.9261 0.5408 0.047 Uiso 1 1 calc R U . . .
C30 C 0.55296(16) 0.7598(2) 0.5631(3) 0.0387(6) Uani 1 1 d . . . . .
H30 H 0.5904 0.7271 0.5124 0.046 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
O1 C3 1.414(3) . ?
O1 C1 1.436(3) . ?
O2 C3 1.416(3) . ?
O2 C2 1.427(4) . ?
O3 C16 1.411(3) . ?
O3 C17 1.428(4) . ?
O4 C16 1.412(3) . ?
O4 C18 1.445(3) . ?
C1 C2 1.501(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C28 1.516(4) . ?
C3 C4 1.547(4) . ?
C4 C5 1.383(4) . ?
C4 C9 1.393(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(4) . ?
C7 C10 1.496(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.394(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 C16 1.512(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C19 1.546(4) . ?
C17 C18 1.508(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.393(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(4) . ?
C22 C25 1.492(4) . ?
C23 C24 1.373(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.400(4) . ?
C25 C26 1.404(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(4) . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 H30 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
C3 O1 C1 103.4(2) . . ?
C3 O2 C2 106.5(2) . . ?
C16 O3 C17 105.1(2) . . ?
C16 O4 C18 103.8(2) . . ?
O1 C1 C2 103.5(3) . . ?
O1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
O1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
O2 C2 C1 105.5(3) . . ?
O2 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
O2 C2 H2B 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 O2 106.0(2) . . ?
O1 C3 C28 112.1(2) . . ?
O2 C3 C28 112.3(2) . . ?
O1 C3 C4 112.7(2) . . ?
O2 C3 C4 111.8(2) . . ?
C28 C3 C4 102.1(2) . . ?
C5 C4 C9 117.6(3) . . ?
C5 C4 C3 119.4(2) . . ?
C9 C4 C3 120.2(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 116.5(2) . . ?
C8 C7 C10 120.8(2) . . ?
C6 C7 C10 120.2(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 116.3(2) . . ?
C15 C10 C7 120.1(2) . . ?
C11 C10 C7 121.4(2) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C16 120.3(2) . . ?
C12 C13 C16 120.0(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O3 C16 O4 105.6(2) . . ?
O3 C16 C13 112.2(2) . . ?
O4 C16 C13 112.0(2) . . ?
O3 C16 C19 112.1(2) . . ?
O4 C16 C19 112.7(2) . . ?
C13 C16 C19 102.4(2) . . ?
O3 C17 C18 105.5(2) . . ?
O3 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
O3 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
O4 C18 C17 104.3(2) . . ?
O4 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
O4 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C24 C19 C20 117.8(3) . . ?
C24 C19 C16 119.7(2) . . ?
C20 C19 C16 119.6(2) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 115.8(2) . . ?
C23 C22 C25 120.8(2) . . ?
C21 C22 C25 121.0(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 116.4(2) . . ?
C30 C25 C22 120.9(2) . . ?
C26 C25 C22 120.4(2) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C3 119.4(2) . . ?
C29 C28 C3 120.1(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?

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
C3 O1 C1 C2 34.7(3) . . . . ?
C3 O2 C2 C1 -5.8(4) . . . . ?
O1 C1 C2 O2 -17.9(4) . . . . ?
C1 O1 C3 O2 -39.6(3) . . . . ?
C1 O1 C3 C28 -162.5(3) . . . . ?
C1 O1 C3 C4 82.9(3) . . . . ?
C2 O2 C3 O1 28.1(3) . . . . ?
C2 O2 C3 C28 150.9(3) . . . . ?
C2 O2 C3 C4 -95.0(3) . . . . ?
O1 C3 C4 C5 42.5(3) . . . . ?
O2 C3 C4 C5 161.7(2) . . . . ?
C28 C3 C4 C5 -78.0(3) . . . . ?
O1 C3 C4 C9 -157.1(2) . . . . ?
O2 C3 C4 C9 -37.9(3) . . . . ?
C28 C3 C4 C9 82.4(3) . . . . ?
C9 C4 C5 C6 -11.8(4) . . . . ?
C3 C4 C5 C6 149.2(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 12.8(4) . . . . ?
C5 C6 C7 C10 -149.1(3) . . . . ?
C6 C7 C8 C9 -13.8(4) . . . . ?
C10 C7 C8 C9 148.0(2) . . . . ?
C7 C8 C9 C4 2.1(4) . . . . ?
C5 C4 C9 C8 10.8(4) . . . . ?
C3 C4 C9 C8 -150.0(3) . . . . ?
C8 C7 C10 C15 -5.9(4) . . . . ?
C6 C7 C10 C15 155.2(3) . . . . ?
C8 C7 C10 C11 -168.4(3) . . . . ?
C6 C7 C10 C11 -7.3(4) . . . . ?
C15 C10 C11 C12 -12.9(4) . . . . ?
C7 C10 C11 C12 150.3(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 10.9(4) . . . . ?
C11 C12 C13 C16 -152.6(3) . . . . ?
C12 C13 C14 C15 -11.7(5) . . . . ?
C16 C13 C14 C15 151.8(3) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C11 C10 C15 C14 12.2(4) . . . . ?
C7 C10 C15 C14 -151.2(3) . . . . ?
C17 O3 C16 O4 -37.0(3) . . . . ?
C17 O3 C16 C13 -159.4(2) . . . . ?
C17 O3 C16 C19 86.0(3) . . . . ?
C18 O4 C16 O3 40.1(3) . . . . ?
C18 O4 C16 C13 162.5(2) . . . . ?
C18 O4 C16 C19 -82.6(3) . . . . ?
C14 C13 C16 O3 161.0(2) . . . . ?
C12 C13 C16 O3 -35.9(4) . . . . ?
C14 C13 C16 O4 42.4(4) . . . . ?
C12 C13 C16 O4 -154.5(3) . . . . ?
C14 C13 C16 C19 -78.6(3) . . . . ?
C12 C13 C16 C19 84.5(3) . . . . ?
C16 O3 C17 C18 18.9(3) . . . . ?
C16 O4 C18 C17 -26.9(3) . . . . ?
O3 C17 C18 O4 5.0(3) . . . . ?
O3 C16 C19 C24 41.4(3) . . . . ?
O4 C16 C19 C24 160.4(2) . . . . ?
C13 C16 C19 C24 -79.0(3) . . . . ?
O3 C16 C19 C20 -158.3(2) . . . . ?
O4 C16 C19 C20 -39.3(3) . . . . ?
C13 C16 C19 C20 81.3(3) . . . . ?
C24 C19 C20 C21 11.1(4) . . . . ?
C16 C19 C20 C21 -149.6(3) . . . . ?
C19 C20 C21 C22 2.3(4) . . . . ?
C20 C21 C22 C23 -14.7(4) . . . . ?
C20 C21 C22 C25 147.8(3) . . . . ?
C21 C22 C23 C24 14.1(4) . . . . ?
C25 C22 C23 C24 -148.4(3) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C20 C19 C24 C23 -11.7(4) . . . . ?
C16 C19 C24 C23 148.9(3) . . . . ?
C23 C22 C25 C30 -5.0(4) . . . . ?
C21 C22 C25 C30 -166.6(3) . . . . ?
C23 C22 C25 C26 157.1(3) . . . . ?
C21 C22 C25 C26 -4.5(4) . . . . ?
C30 C25 C26 C27 11.6(4) . . . . ?
C22 C25 C26 C27 -151.3(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C29 -10.2(4) . . . . ?
C26 C27 C28 C3 152.0(3) . . . . ?
O1 C3 C28 C27 160.0(2) . . . . ?
O2 C3 C28 C27 40.8(4) . . . . ?
C4 C3 C28 C27 -79.1(3) . . . . ?
O1 C3 C28 C29 -38.1(4) . . . . ?
O2 C3 C28 C29 -157.3(3) . . . . ?
C4 C3 C28 C29 82.8(3) . . . . ?
C27 C28 C29 C30 10.3(5) . . . . ?
C3 C28 C29 C30 -151.8(3) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C26 C25 C30 C29 -11.5(4) . . . . ?
C22 C25 C30 C29 151.3(3) . . . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 2479742'
loop_
_audit_author_name
_audit_author_address
'Bo Zou'
;South China Normal University
China
;
_audit_update_record             
;
2025-08-11 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2ketals-[1,1][4]PCP
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H52 O4, C6 H14'
_chemical_formula_sum            'C64 H66 O4'
_chemical_formula_weight         899.16
_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 0.0137 0.0067 '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 0.0389 0.0241 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0868(5)
_cell_length_b                   23.5414(9)
_cell_length_c                   8.7707(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.2060(10)
_cell_angle_gamma                90
_cell_volume                     2463.47(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    163.00
_cell_measurement_theta_max      56.93
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.952
_diffrn_reflns_theta_min         3.223
_diffrn_ambient_temperature      163.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             4997
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.030
_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)+(0.0926P)²+2.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1736
_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:
 C26(H26A,H26B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.80335(11) 0.36732(6) -0.27126(14) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.94105(10) 0.33400(6) -0.07229(15) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.83920(14) 0.36448(8) -0.1105(2) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.85922(14) 0.42285(8) -0.0338(2) 0.0222(4) Uani 1 1 d . . . . .
C3 C 0.78521(16) 0.46734(8) -0.0802(2) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.734733 0.464462 -0.174733 0.032 Uiso 1 1 calc R U . . .
C4 C 0.78432(15) 0.51566(8) 0.0098(2) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.733704 0.545618 -0.024329 0.031 Uiso 1 1 calc R U . . .
C5 C 0.93951(14) 0.43044(8) 0.0972(2) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.995523 0.402350 0.125167 0.028 Uiso 1 1 calc R U . . .
C6 C 0.93815(15) 0.47884(8) 0.1873(2) 0.0238(4) Uani 1 1 d . . . . .
H6 H 0.993715 0.483415 0.276172 0.029 Uiso 1 1 calc R U . . .
C7 C 0.85702(14) 0.52093(8) 0.1503(2) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.83576(14) 0.56499(8) 0.2637(2) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.78817(15) 0.61761(8) 0.2182(2) 0.0258(4) Uani 1 1 d . . . . .
H9 H 0.785054 0.629631 0.114224 0.031 Uiso 1 1 calc R U . . .
C10 C 0.74530(16) 0.65274(8) 0.3219(2) 0.0261(4) Uani 1 1 d . . . . .
H10 H 0.712686 0.688138 0.287575 0.031 Uiso 1 1 calc R U . . .
C11 C 0.84932(15) 0.55156(8) 0.4210(2) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.887605 0.517695 0.456976 0.031 Uiso 1 1 calc R U . . .
C12 C 0.80775(15) 0.58692(8) 0.5257(2) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.819068 0.577139 0.632188 0.031 Uiso 1 1 calc R U . . .
C13 C 0.74959(15) 0.63661(8) 0.4764(2) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.67980(15) 0.66465(8) 0.5798(2) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.56856(16) 0.67837(8) 0.5203(2) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.545437 0.679320 0.411622 0.033 Uiso 1 1 calc R U . . .
C16 C 0.49154(16) 0.69058(9) 0.6169(2) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.416253 0.698944 0.573099 0.034 Uiso 1 1 calc R U . . .
C17 C 0.71369(15) 0.67073(8) 0.7395(2) 0.0270(4) Uani 1 1 d . . . . .
H17 H 0.790262 0.665504 0.782605 0.032 Uiso 1 1 calc R U . . .
C18 C 0.63664(15) 0.68428(8) 0.8354(2) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.661988 0.689228 0.942836 0.032 Uiso 1 1 calc R U . . .
C19 C 0.52246(15) 0.69083(7) 0.7777(2) 0.0231(4) Uani 1 1 d . . . . .
C20 C 0.43474(15) 0.68929(7) 0.8794(2) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.32424(16) 0.70599(8) 0.8247(2) 0.0278(4) Uani 1 1 d . . . . .
H21 H 0.308469 0.727522 0.732176 0.033 Uiso 1 1 calc R U . . .
C22 C 0.23749(15) 0.69155(8) 0.9036(2) 0.0273(4) Uani 1 1 d . . . . .
H22 H 0.162822 0.701856 0.861663 0.033 Uiso 1 1 calc R U . . .
C23 C 0.45540(15) 0.66333(8) 1.0245(2) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.530261 0.654083 1.068319 0.031 Uiso 1 1 calc R U . . .
C24 C 0.36900(15) 0.65074(8) 1.1061(2) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.385708 0.634131 1.205859 0.031 Uiso 1 1 calc R U . . .
C25 C 0.25794(15) 0.66229(7) 1.0429(2) 0.0219(4) Uani 1 1 d . . . . .
C26 C 0.88093(18) 0.39352(10) -0.3578(2) 0.0367(5) Uani 1 1 d . . . . .
H26A H 0.956965 0.377574 -0.326492 0.044 Uiso 1 1 calc R U . . .
H26B H 0.884145 0.434995 -0.338848 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8404(2) 0.38172(12) -0.5238(3) 0.0516(7) Uani 1 1 d . . . . .
H27A H 0.893222 0.397655 -0.586205 0.077 Uiso 1 1 calc R U . . .
H27B H 0.766517 0.399134 -0.554404 0.077 Uiso 1 1 calc R U . . .
H27C H 0.834638 0.340575 -0.540223 0.077 Uiso 1 1 calc R U . . .
C28 C 0.94073(17) 0.27835(9) -0.1381(3) 0.0331(5) Uani 1 1 d . . . . .
H28A H 0.932923 0.280993 -0.251981 0.040 Uiso 1 1 calc R U . . .
H28B H 0.876898 0.256074 -0.111868 0.040 Uiso 1 1 calc R U . . .
C29 C 1.04915(19) 0.24988(10) -0.0740(3) 0.0429(5) Uani 1 1 d . . . . .
H29A H 1.050908 0.211771 -0.118492 0.064 Uiso 1 1 calc R U . . .
H29B H 1.055618 0.246957 0.038535 0.064 Uiso 1 1 calc R U . . .
H29C H 1.111807 0.272312 -0.100136 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4543(5) 0.5377(2) 0.7793(9) 0.143(2) Uani 1 1 d . . . . .
H30A H 0.382223 0.554282 0.733585 0.214 Uiso 1 1 calc R U . . .
H30B H 0.515120 0.563483 0.763083 0.214 Uiso 1 1 calc R U . . .
H30C H 0.455768 0.532135 0.890335 0.214 Uiso 1 1 calc R U . . .
C31 C 0.4686(4) 0.48521(19) 0.7090(6) 0.0984(14) Uani 1 1 d . . . . .
H31A H 0.393768 0.467883 0.677519 0.118 Uiso 1 1 calc R U . . .
H31B H 0.511555 0.459867 0.787030 0.118 Uiso 1 1 calc R U . . .
C32 C 0.5284(5) 0.4873(3) 0.5676(5) 0.133(2) Uani 1 1 d . . . . .
H32A H 0.600154 0.507676 0.597732 0.160 Uiso 1 1 calc R U . . .
H32B H 0.546901 0.447800 0.542103 0.160 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
O1 C1 1.408(2) . ?
O1 C26 1.436(2) . ?
O2 C1 1.418(2) . ?
O2 C28 1.431(2) . ?
C1 C2 1.532(2) . ?
C1 C25 1.533(2) 3_666 ?
C2 C3 1.395(3) . ?
C2 C5 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C7 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C8 1.487(2) . ?
C8 C9 1.397(3) . ?
C8 C11 1.400(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C13 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.488(2) . ?
C14 C15 1.400(3) . ?
C14 C17 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C19 1.401(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(3) . ?
C19 C20 1.491(2) . ?
C20 C21 1.401(3) . ?
C20 C23 1.398(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C25 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.487(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.405(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.533(7) . ?
C32 C32 1.406(10) 3_666 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C1 O1 C26 115.26(14) . . ?
C1 O2 C28 114.92(14) . . ?
O1 C1 O2 112.17(14) . . ?
O1 C1 C2 113.49(14) . . ?
O1 C1 C25 105.96(13) . 3_666 ?
O2 C1 C2 106.23(13) . . ?
O2 C1 C25 112.96(14) . 3_666 ?
C2 C1 C25 105.99(14) . 3_666 ?
C3 C2 C1 119.76(15) . . ?
C5 C2 C1 121.20(16) . . ?
C5 C2 C3 118.31(17) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.89(17) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C7 120.87(17) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.34(17) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.49(16) . . ?
C7 C6 H6 119.3 . . ?
C4 C7 C8 119.93(16) . . ?
C6 C7 C4 117.44(16) . . ?
C6 C7 C8 121.99(16) . . ?
C9 C8 C7 122.34(16) . . ?
C9 C8 C11 117.37(16) . . ?
C11 C8 C7 119.74(16) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.38(17) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C13 120.80(17) . . ?
C13 C10 H10 119.6 . . ?
C8 C11 H11 119.4 . . ?
C12 C11 C8 121.20(17) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.88(17) . . ?
C13 C12 H12 119.6 . . ?
C10 C13 C14 122.17(17) . . ?
C12 C13 C10 117.75(17) . . ?
C12 C13 C14 119.27(16) . . ?
C15 C14 C13 118.66(16) . . ?
C15 C14 C17 117.27(16) . . ?
C17 C14 C13 123.40(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.31(17) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C19 121.31(17) . . ?
C19 C16 H16 119.3 . . ?
C14 C17 H17 119.6 . . ?
C18 C17 C14 120.77(17) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.62(17) . . ?
C19 C18 H18 119.2 . . ?
C16 C19 C20 120.12(16) . . ?
C18 C19 C16 116.89(16) . . ?
C18 C19 C20 122.35(16) . . ?
C21 C20 C19 121.22(16) . . ?
C23 C20 C19 120.97(16) . . ?
C23 C20 C21 117.14(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.02(17) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C25 121.16(17) . . ?
C25 C22 H22 119.4 . . ?
C20 C23 H23 119.2 . . ?
C24 C23 C20 121.52(17) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.56(17) . . ?
C25 C24 H24 119.7 . . ?
C22 C25 C1 120.30(16) . 3_666 ?
C22 C25 C24 118.08(16) . . ?
C24 C25 C1 120.92(16) . 3_666 ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
O1 C26 C27 107.23(17) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 110.1 . . ?
O2 C28 H28B 110.1 . . ?
O2 C28 C29 108.19(16) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.7(5) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 107.8 . . ?
C31 C32 H32B 107.8 . . ?
C32 C32 C31 117.8(7) 3_666 . ?
C32 C32 H32A 107.8 3_666 . ?
C32 C32 H32B 107.8 3_666 . ?
H32A C32 H32B 107.2 . . ?

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 C2 C3 40.5(2) . . . . ?
O1 C1 C2 C5 -149.50(16) . . . . ?
O2 C1 C2 C3 164.20(15) . . . . ?
O2 C1 C2 C5 -25.8(2) . . . . ?
C1 O1 C26 C27 168.20(19) . . . . ?
C1 O2 C28 C29 -174.27(16) . . . . ?
C1 C2 C3 C4 164.14(17) . . . . ?
C1 C2 C5 C6 -163.84(16) . . . . ?
C2 C3 C4 C7 -0.6(3) . . . . ?
C2 C5 C6 C7 0.2(3) . . . . ?
C3 C2 C5 C6 6.3(3) . . . . ?
C3 C4 C7 C6 7.0(3) . . . . ?
C3 C4 C7 C8 -164.05(17) . . . . ?
C4 C7 C8 C9 -33.4(3) . . . . ?
C4 C7 C8 C11 137.92(18) . . . . ?
C5 C2 C3 C4 -6.2(3) . . . . ?
C5 C6 C7 C4 -6.8(3) . . . . ?
C5 C6 C7 C8 164.00(16) . . . . ?
C6 C7 C8 C9 156.03(18) . . . . ?
C6 C7 C8 C11 -32.7(3) . . . . ?
C7 C8 C9 C10 164.94(17) . . . . ?
C7 C8 C11 C12 -165.98(17) . . . . ?
C8 C9 C10 C13 0.7(3) . . . . ?
C8 C11 C12 C13 1.0(3) . . . . ?
C9 C8 C11 C12 5.7(3) . . . . ?
C9 C10 C13 C12 6.1(3) . . . . ?
C9 C10 C13 C14 -163.59(17) . . . . ?
C10 C13 C14 C15 40.7(3) . . . . ?
C10 C13 C14 C17 -148.97(19) . . . . ?
C11 C8 C9 C10 -6.5(3) . . . . ?
C11 C12 C13 C10 -6.8(3) . . . . ?
C11 C12 C13 C14 163.10(17) . . . . ?
C12 C13 C14 C15 -128.79(19) . . . . ?
C12 C13 C14 C17 41.5(3) . . . . ?
C13 C14 C15 C16 163.09(18) . . . . ?
C13 C14 C17 C18 -164.18(18) . . . . ?
C14 C15 C16 C19 1.3(3) . . . . ?
C14 C17 C18 C19 1.8(3) . . . . ?
C15 C14 C17 C18 6.3(3) . . . . ?
C15 C16 C19 C18 6.7(3) . . . . ?
C15 C16 C19 C20 -164.34(18) . . . . ?
C16 C19 C20 C21 -21.1(3) . . . . ?
C16 C19 C20 C23 149.20(19) . . . . ?
C17 C14 C15 C16 -7.8(3) . . . . ?
C17 C18 C19 C16 -8.2(3) . . . . ?
C17 C18 C19 C20 162.58(18) . . . . ?
C18 C19 C20 C21 168.34(18) . . . . ?
C18 C19 C20 C23 -21.3(3) . . . . ?
C19 C20 C21 C22 163.68(18) . . . . ?
C19 C20 C23 C24 -166.06(17) . . . . ?
C20 C21 C22 C25 2.9(3) . . . . ?
C20 C23 C24 C25 1.9(3) . . . . ?
C21 C20 C23 C24 4.7(3) . . . . ?
C21 C22 C25 C1 -166.72(17) . . . 3_666 ?
C21 C22 C25 C24 3.8(3) . . . . ?
C23 C20 C21 C22 -7.0(3) . . . . ?
C23 C24 C25 C1 164.31(17) . . . 3_666 ?
C23 C24 C25 C22 -6.1(3) . . . . ?
C25 C1 C2 C3 -75.40(19) 3_666 . . . ?
C25 C1 C2 C5 94.62(19) 3_666 . . . ?
C26 O1 C1 O2 -58.8(2) . . . . ?
C26 O1 C1 C2 61.7(2) . . . . ?
C26 O1 C1 C25 177.55(16) . . . 3_666 ?
C28 O2 C1 O1 -53.5(2) . . . . ?
C28 O2 C1 C2 -178.03(14) . . . . ?
C28 O2 C1 C25 66.18(19) . . . 3_666 ?
C30 C31 C32 C32 -69.1(8) . . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
