# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_4aa
_database_code_depnum_ccdc_archive 'CCDC 2268829'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 O3'
_chemical_formula_sum            'C26 H24 O3'
_chemical_formula_weight         384.45
_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                   24.2499(8)
_cell_length_b                   8.8129(3)
_cell_length_c                   20.6678(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.7630(10)
_cell_angle_gamma                90
_cell_volume                     4182.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.887
_cell_measurement_theta_min      2.535
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.7981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            140566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.108
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             8279
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0050(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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         8279
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+1.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3A-C13A \\sim O1-C2
 with sigma of 0.02
 C11A-C12A \\sim C11A-C1
 with sigma of 0.02
 C12A-C13A \\sim C1-C2
 with sigma of 0.02
 C13A-C14A \\sim C2-C3
 with sigma of 0.02
 C14A-C15A \\sim C3-C4
 with sigma of 0.02
 C14A-C19A \\sim C3-C8
 with sigma of 0.02
 C15A-C16A \\sim C4-C5
 with sigma of 0.02
 C16A-C17A \\sim C5-C6
 with sigma of 0.02
 C17A-C18A \\sim C6-C7
 with sigma of 0.02
 C18A-C19A \\sim C7-C8
 with sigma of 0.02
 O3A-C12A \\sim O1-C1
 with sigma of 0.04
 O3A-C14A \\sim O1-C3
 with sigma of 0.04
 C11A-C13A \\sim C11A-C2
 with sigma of 0.04
 C12A-C14A \\sim C1-C3
 with sigma of 0.04
 C13A-C15A \\sim C2-C4
 with sigma of 0.04
 C13A-C19A \\sim C2-C8
 with sigma of 0.04
 C14A-C16A \\sim C3-C5
 with sigma of 0.04
 C14A-C18A \\sim C3-C7
 with sigma of 0.04
 C15A-C17A \\sim C4-C6
 with sigma of 0.04
 C15A-C19A \\sim C4-C8
 with sigma of 0.04
 C16A-C18A \\sim C5-C7
 with sigma of 0.04
 C17A-C19A \\sim C6-C8
 with sigma of 0.04
 O3B-C13B \\sim O3C-C13C
 with sigma of 0.02
 C11B-C12B \\sim C11B-C12C
 with sigma of 0.02
 C12B-C13B \\sim C12C-C13C
 with sigma of 0.02
 C13B-C14B \\sim C13C-C14C
 with sigma of 0.02
 C14B-C15B \\sim C14C-C15C
 with sigma of 0.02
 C14B-C19B \\sim C14C-C19C
 with sigma of 0.02
 C15B-C16B \\sim C15C-C16C
 with sigma of 0.02
 C16B-C17B \\sim C16C-C17C
 with sigma of 0.02
 C17B-C18B \\sim C17C-C18C
 with sigma of 0.02
 C18B-C19B \\sim C18C-C19C
 with sigma of 0.02
 O3B-C12B \\sim O3C-C12C
 with sigma of 0.04
 O3B-C14B \\sim O3C-C14C
 with sigma of 0.04
 C11B-C13B \\sim C11B-C13C
 with sigma of 0.04
 C12B-C14B \\sim C12C-C14C
 with sigma of 0.04
 C13B-C15B \\sim C13C-C15C
 with sigma of 0.04
 C13B-C19B \\sim C13C-C19C
 with sigma of 0.04
 C14B-C16B \\sim C14C-C16C
 with sigma of 0.04
 C14B-C18B \\sim C14C-C18C
 with sigma of 0.04
 C15B-C17B \\sim C15C-C17C
 with sigma of 0.04
 C15B-C19B \\sim C15C-C19C
 with sigma of 0.04
 C16B-C18B \\sim C16C-C18C
 with sigma of 0.04
 C17B-C19B \\sim C17C-C19C
 with sigma of 0.04
3. Restrained planarity
 C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
 C13B, C14B, C15B, C16B, C17B, C18B, C19B
 with sigma of 0.1
 C13C, C14C, C15C, C16C, C17C, C18C, C19C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O3B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14B)
\\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3C) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C14C)
\\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C16C) \\sim Ueq, Uanis(C17C) \\sim Ueq,
Uanis(C18C) \\sim Ueq, Uanis(C19C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O3A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C12A, C11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11A, O1, C1, C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11B, O3C, C12C, C13C, C14C, C15C, C16C, C17C, C18C, C19C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H11C)=Sof(H11D)=Sof(O1)=Sof(H1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(H8)=1-FVAR(1)
 Sof(O3A)=Sof(H3A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=FVAR(1)
 Sof(H11G)=Sof(H11H)=Sof(O3C)=Sof(H3C)=Sof(C12C)=Sof(H12E)=Sof(H12F)=Sof(C13C)=
 Sof(H13C)=Sof(C14C)=Sof(C19C)=Sof(H19C)=Sof(C18C)=Sof(H18C)=Sof(C17C)=
 Sof(H17C)=Sof(C16C)=Sof(H16C)=Sof(C15C)=Sof(H15C)=1-FVAR(2)
 Sof(O3B)=Sof(H3B)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C2(H2), C13C(H13C)
7.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C11A(H11C,H11D), C11B(H11E,H11F), C11B(H11G,H11H), C12A(H12A,
 H12B), C12B(H12C,H12D), C1(H1A,H1B), C12C(H12E,H12F)
7.c Aromatic/amide H refined with riding coordinates:
 C2A(H2AA), C2B(H2BA), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C10A(H10A),
 C10B(H10B), C15A(H15A), C15B(H15B), C16A(H16A), C16B(H16B), C17A(H17A),
 C17B(H17B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B), C22A(H22A),
 C22B(H22B), C23A(H23A), C23B(H23B), C24A(H24A), C24B(H24B), C25A(H25A),
 C25B(H25B), C26A(H26A), C26B(H26B), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C19C(H19C), C18C(H18C), C17C(H17C), C16C(H16C), C15C(H15C)
7.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C14C(C19C,C18C,C17C,C16C,C15C)
7.e Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F)
7.f Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O2B(H2B), O3A(H3A), O3B(H3B), O1(H1), O3C(H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.79334(7) 1.1268(2) 1.12259(9) 0.0820(6) Uani 1 1 d . . . . .
O1B O 0.30945(7) 0.3409(2) 0.60824(9) 0.0795(5) Uani 1 1 d . . . . .
O2A O 0.56630(7) 1.44158(15) 0.93103(8) 0.0585(4) Uani 1 1 d . . . . .
H2A H 0.538314 1.452754 0.896288 0.088 Uiso 1 1 calc R U . . .
O2B O 0.07623(6) 0.03191(15) 0.42886(8) 0.0578(4) Uani 1 1 d . . . . .
H2B H 0.045580 0.020758 0.397490 0.087 Uiso 1 1 calc R U . . .
O3A O 0.48141(7) 0.55971(16) 0.80842(8) 0.0517(5) Uani 0.929(3) 1 d D U P A 1
H3A H 0.456368 0.493908 0.795389 0.078 Uiso 0.929(3) 1 calc R U P A 1
O3B O -0.01483(7) 0.90856(18) 0.31288(9) 0.0564(6) Uani 0.900(4) 1 d D U P B 1
H3B H -0.041372 0.969570 0.297569 0.085 Uiso 0.900(4) 1 calc R U P B 1
C1A C 0.63965(9) 1.0949(2) 1.01113(10) 0.0457(5) Uani 1 1 d . . . . .
C1B C 0.15345(9) 0.3770(2) 0.50602(10) 0.0464(5) Uani 1 1 d . . . . .
C2A C 0.69509(10) 1.0521(3) 1.05588(11) 0.0559(6) Uani 1 1 d . . . . .
H2AA H 0.702142 0.951251 1.069286 0.067 Uiso 1 1 calc R U . . .
C2B C 0.21014(10) 0.4190(3) 0.54757(11) 0.0557(6) Uani 1 1 d . . . . .
H2BA H 0.218006 0.519575 0.560973 0.067 Uiso 1 1 calc R U . . .
C3A C 0.73816(10) 1.1567(3) 1.07948(11) 0.0603(6) Uani 1 1 d . . . . .
C3B C 0.25329(10) 0.3132(3) 0.56807(11) 0.0591(6) Uani 1 1 d . . . . .
C4A C 0.72792(10) 1.3098(3) 1.06021(12) 0.0615(6) Uani 1 1 d . . . . .
H4A H 0.757600 1.380580 1.076506 0.074 Uiso 1 1 calc R U . . .
C4B C 0.24173(10) 0.1610(3) 0.54807(11) 0.0606(6) Uani 1 1 d . . . . .
H4B H 0.271449 0.089630 0.562121 0.073 Uiso 1 1 calc R U . . .
C5A C 0.67486(9) 1.3553(3) 1.01784(11) 0.0539(5) Uani 1 1 d . . . . .
H5A H 0.668645 1.457028 1.005693 0.065 Uiso 1 1 calc R U . . .
C5B C 0.18760(9) 0.1164(3) 0.50839(11) 0.0543(5) Uani 1 1 d . . . . .
H5B H 0.180802 0.015066 0.495810 0.065 Uiso 1 1 calc R U . . .
C6A C 0.62908(9) 1.2493(2) 0.99211(10) 0.0445(5) Uani 1 1 d . . . . .
C6B C 0.14162(9) 0.2228(2) 0.48613(10) 0.0438(5) Uani 1 1 d . . . . .
C7A C 0.57343(9) 1.2906(2) 0.94708(10) 0.0439(5) Uani 1 1 d . . . . .
C7B C 0.08429(9) 0.1829(2) 0.44537(10) 0.0442(5) Uani 1 1 d . . . . .
C8A C 0.52984(9) 1.1843(2) 0.92125(10) 0.0421(5) Uani 1 1 d . . . . .
C8B C 0.04036(8) 0.2888(2) 0.42423(10) 0.0419(5) Uani 1 1 d . . . . .
C9A C 0.54170(9) 1.0288(2) 0.93976(10) 0.0422(5) Uani 1 1 d . . . . .
C9B C 0.05342(9) 0.4436(2) 0.44328(10) 0.0451(5) Uani 1 1 d . . . . .
C10A C 0.59525(9) 0.9883(2) 0.98364(10) 0.0478(5) Uani 1 1 d . . . . .
H10A H 0.602414 0.886742 0.995612 0.057 Uiso 1 1 calc R U . . .
C10B C 0.10836(9) 0.4837(2) 0.48309(11) 0.0510(5) Uani 1 1 d . . . . .
H10B H 0.116098 0.584984 0.495362 0.061 Uiso 1 1 calc R U . . .
C11A C 0.49582(9) 0.9084(2) 0.91334(11) 0.0469(5) Uani 1 1 d D . . . .
H11A H 0.458802 0.957689 0.891002 0.056 Uiso 0.929(3) 1 calc R U P A 1
H11B H 0.491954 0.851813 0.951905 0.056 Uiso 0.929(3) 1 calc R U P A 1
H11C H 0.457392 0.954101 0.897954 0.056 Uiso 0.071(3) 1 calc R U P A 2
H11D H 0.497226 0.836010 0.949186 0.056 Uiso 0.071(3) 1 calc R U P A 2
C11B C 0.00684(9) 0.5638(2) 0.42067(11) 0.0498(5) Uani 1 1 d D . . . .
H11E H 0.005936 0.620992 0.460431 0.060 Uiso 0.900(4) 1 calc R U P B 1
H11F H -0.030656 0.514427 0.401651 0.060 Uiso 0.900(4) 1 calc R U P B 1
H11G H 0.010853 0.636183 0.457278 0.060 Uiso 0.100(4) 1 calc R U P B 2
H11H H -0.031415 0.517633 0.409156 0.060 Uiso 0.100(4) 1 calc R U P B 2
C12A C 0.50820(13) 0.7976(3) 0.86347(14) 0.0445(6) Uani 0.929(3) 1 d D U P A 1
H12A H 0.544590 0.745269 0.885585 0.053 Uiso 0.929(3) 1 calc R U P A 1
H12B H 0.512191 0.852737 0.824590 0.053 Uiso 0.929(3) 1 calc R U P A 1
C12B C 0.01528(16) 0.6734(3) 0.36819(17) 0.0486(8) Uani 0.900(4) 1 d D U P B 1
H12C H 0.017086 0.617326 0.328525 0.058 Uiso 0.900(4) 1 calc R U P B 1
H12D H 0.051839 0.727044 0.387395 0.058 Uiso 0.900(4) 1 calc R U P B 1
C13A C 0.45923(10) 0.6825(3) 0.83903(13) 0.0433(6) Uani 0.929(3) 1 d D U P A 1
H13A H 0.450485 0.643008 0.878976 0.052 Uiso 0.929(3) 1 calc R U P A 1
C13B C -0.03453(11) 0.7869(3) 0.34657(14) 0.0468(6) Uani 0.900(4) 1 d D U P B 1
H13B H -0.041083 0.827381 0.387665 0.056 Uiso 0.900(4) 1 calc R U P B 1
C14A C 0.40405(11) 0.7486(3) 0.79019(14) 0.0458(7) Uani 0.929(3) 1 d D U P A 1
C14B C -0.09051(12) 0.7164(3) 0.30153(15) 0.0478(7) Uani 0.900(4) 1 d D U P B 1
C15A C 0.35477(14) 0.7628(5) 0.80905(18) 0.0651(9) Uani 0.929(3) 1 d D U P A 1
H15A H 0.355197 0.729335 0.851879 0.078 Uiso 0.929(3) 1 calc R U P A 1
C15B C -0.13644(14) 0.6935(5) 0.32541(17) 0.0691(9) Uani 0.900(4) 1 d D U P B 1
H15B H -0.133807 0.726249 0.369085 0.083 Uiso 0.900(4) 1 calc R U P B 1
C16A C 0.30471(15) 0.8264(5) 0.7649(2) 0.0850(13) Uani 0.929(3) 1 d D U P A 1
H16A H 0.271707 0.834932 0.778315 0.102 Uiso 0.929(3) 1 calc R U P A 1
C16B C -0.18670(14) 0.6222(5) 0.28536(19) 0.0845(12) Uani 0.900(4) 1 d D U P B
1
H16B H -0.217135 0.606200 0.302764 0.101 Uiso 0.900(4) 1 calc R U P B 1
C17A C 0.30310(14) 0.8771(5) 0.7015(2) 0.0813(12) Uani 0.929(3) 1 d D U P A 1
H17A H 0.269350 0.920290 0.672077 0.098 Uiso 0.929(3) 1 calc R U P A 1
C17B C -0.19218(14) 0.5754(5) 0.22092(19) 0.0746(10) Uani 0.900(4) 1 d D U P B
1
H17B H -0.226120 0.527709 0.194320 0.090 Uiso 0.900(4) 1 calc R U P B 1
C18A C 0.35202(14) 0.8631(5) 0.68216(17) 0.0688(10) Uani 0.929(3) 1 d D U P A 1
H18A H 0.351374 0.896325 0.639222 0.083 Uiso 0.929(3) 1 calc R U P A 1
C18B C -0.14719(16) 0.5991(6) 0.1956(2) 0.0702(10) Uani 0.900(4) 1 d D U P B 1
H18B H -0.150471 0.567717 0.151533 0.084 Uiso 0.900(4) 1 calc R U P B 1
C19A C 0.40191(13) 0.8001(4) 0.72608(16) 0.0567(8) Uani 0.929(3) 1 d D U P A 1
H19A H 0.434830 0.791865 0.712524 0.068 Uiso 0.929(3) 1 calc R U P A 1
C19B C -0.09702(14) 0.6696(5) 0.23549(18) 0.0583(9) Uani 0.900(4) 1 d D U P B 1
H19B H -0.066862 0.686115 0.217679 0.070 Uiso 0.900(4) 1 calc R U P B 1
C20A C 0.80742(13) 0.9731(4) 1.14227(14) 0.0892(9) Uani 1 1 d . . . . .
H20A H 0.799685 0.910987 1.102172 0.134 Uiso 1 1 calc R U . . .
H20B H 0.784157 0.938822 1.169216 0.134 Uiso 1 1 calc R U . . .
H20C H 0.847913 0.965826 1.168704 0.134 Uiso 1 1 calc R U . . .
C20B C 0.32379(12) 0.4925(3) 0.63175(13) 0.0791(8) Uani 1 1 d . . . . .
H20D H 0.314172 0.560301 0.593355 0.119 Uiso 1 1 calc R U . . .
H20E H 0.364723 0.499092 0.656230 0.119 Uiso 1 1 calc R U . . .
H20F H 0.302121 0.520301 0.661493 0.119 Uiso 1 1 calc R U . . .
C21A C 0.47035(9) 1.2323(2) 0.87766(10) 0.0444(5) Uani 1 1 d . . . . .
C21B C -0.02028(9) 0.2401(2) 0.38536(11) 0.0461(5) Uani 1 1 d . . . . .
C22A C 0.43499(10) 1.3152(2) 0.90603(13) 0.0579(6) Uani 1 1 d . . . . .
H22A H 0.449250 1.344584 0.951614 0.070 Uiso 1 1 calc R U . . .
C22B C -0.05262(10) 0.1599(3) 0.41829(13) 0.0598(6) Uani 1 1 d . . . . .
H22B H -0.036129 0.135829 0.464310 0.072 Uiso 1 1 calc R U . . .
C23A C 0.37895(12) 1.3542(3) 0.86724(17) 0.0787(8) Uani 1 1 d . . . . .
H23A H 0.355416 1.408329 0.886811 0.094 Uiso 1 1 calc R U . . .
C23B C -0.10895(11) 0.1153(3) 0.38370(17) 0.0792(8) Uani 1 1 d . . . . .
H23B H -0.130389 0.062815 0.406546 0.095 Uiso 1 1 calc R U . . .
C24A C 0.35812(12) 1.3128(3) 0.79961(18) 0.0860(9) Uani 1 1 d . . . . .
H24A H 0.320373 1.339095 0.773501 0.103 Uiso 1 1 calc R U . . .
C24B C -0.13329(12) 0.1484(4) 0.31554(18) 0.0872(9) Uani 1 1 d . . . . .
H24B H -0.171022 0.116669 0.292133 0.105 Uiso 1 1 calc R U . . .
C25A C 0.39248(12) 1.2331(3) 0.77024(14) 0.0749(8) Uani 1 1 d . . . . .
H25A H 0.378215 1.206373 0.724311 0.090 Uiso 1 1 calc R U . . .
C25B C -0.10227(11) 0.2283(3) 0.28158(15) 0.0750(8) Uani 1 1 d . . . . .
H25B H -0.119130 0.251391 0.235511 0.090 Uiso 1 1 calc R U . . .
C26A C 0.44845(10) 1.1927(2) 0.80919(11) 0.0547(6) Uani 1 1 d . . . . .
H26A H 0.471635 1.138278 0.789243 0.066 Uiso 1 1 calc R U . . .
C26B C -0.04573(10) 0.2743(2) 0.31633(11) 0.0554(6) Uani 1 1 d . . . . .
H26B H -0.024720 0.328205 0.293411 0.066 Uiso 1 1 calc R U . . .
O1 O 0.4631(10) 0.597(3) 0.8691(12) 0.071(7) Uani 0.071(3) 1 d D U P A 2
H1 H 0.494929 0.556175 0.884779 0.106 Uiso 0.071(3) 1 calc R U P A 2
C1 C 0.5083(16) 0.830(4) 0.8543(17) 0.048(5) Uani 0.071(3) 1 d D U P A 2
H1A H 0.509304 0.905604 0.820748 0.058 Uiso 0.071(3) 1 calc R U P A 2
H1B H 0.546792 0.784373 0.871232 0.058 Uiso 0.071(3) 1 calc R U P A 2
C2 C 0.4656(11) 0.708(3) 0.8190(13) 0.048(4) Uani 0.071(3) 1 d D U P A 2
H2 H 0.481472 0.657297 0.786743 0.058 Uiso 0.071(3) 1 calc R U P A 2
C3 C 0.4049(11) 0.759(3) 0.7793(14) 0.047(6) Uani 0.071(3) 1 d DG U P A 2
C4 C 0.3938(13) 0.835(4) 0.7173(17) 0.044(6) Uani 0.071(3) 1 d DG U P A 2
H4 H 0.424048 0.854774 0.700131 0.053 Uiso 0.071(3) 1 calc R U P A 2
C5 C 0.3374(15) 0.881(5) 0.6811(17) 0.052(7) Uani 0.071(3) 1 d DG U P A 2
H5 H 0.329980 0.931023 0.639693 0.062 Uiso 0.071(3) 1 calc R U P A 2
C6 C 0.2921(11) 0.851(4) 0.7069(19) 0.051(7) Uani 0.071(3) 1 d DG U P A 2
H6 H 0.254429 0.881268 0.682630 0.062 Uiso 0.071(3) 1 calc R U P A 2
C7 C 0.3032(13) 0.775(4) 0.769(2) 0.048(6) Uani 0.071(3) 1 d DG U P A 2
H7 H 0.272944 0.755263 0.786005 0.057 Uiso 0.071(3) 1 calc R U P A 2
C8 C 0.3596(14) 0.730(4) 0.8050(15) 0.045(6) Uani 0.071(3) 1 d DG U P A 2
H8 H 0.367012 0.679012 0.846443 0.054 Uiso 0.071(3) 1 calc R U P A 2
O3C O -0.0272(8) 0.882(2) 0.3745(9) 0.074(6) Uani 0.100(4) 1 d D U P B 2
H3C H -0.046663 0.955152 0.355445 0.111 Uiso 0.100(4) 1 calc R U P B 2
C12C C 0.0136(15) 0.644(3) 0.3585(15) 0.051(4) Uani 0.100(4) 1 d D U P B 2
H12E H 0.052389 0.687815 0.371830 0.061 Uiso 0.100(4) 1 calc R U P B 2
H12F H 0.012029 0.567334 0.324242 0.061 Uiso 0.100(4) 1 calc R U P B 2
C13C C -0.0288(9) 0.767(2) 0.3247(11) 0.054(4) Uani 0.100(4) 1 d D U P B 2
H13C H -0.014156 0.813796 0.290488 0.064 Uiso 0.100(4) 1 calc R U P B 2
C14C C -0.0904(8) 0.719(2) 0.2878(12) 0.052(5) Uani 0.100(4) 1 d DG U P B 2
C19C C -0.1022(10) 0.650(4) 0.2242(14) 0.057(6) Uani 0.100(4) 1 d DG U P B 2
H19C H -0.072320 0.635649 0.205681 0.069 Uiso 0.100(4) 1 calc R U P B 2
C18C C -0.1585(12) 0.604(5) 0.1882(14) 0.065(7) Uani 0.100(4) 1 d DG U P B 2
H18C H -0.166364 0.558618 0.145581 0.077 Uiso 0.100(4) 1 calc R U P B 2
C17C C -0.2031(9) 0.626(3) 0.2158(14) 0.065(6) Uani 0.100(4) 1 d DG U P B 2
H17C H -0.240834 0.595571 0.191687 0.078 Uiso 0.100(4) 1 calc R U P B 2
C16C C -0.1914(9) 0.695(3) 0.2794(14) 0.060(5) Uani 0.100(4) 1 d DG U P B 2
H16C H -0.221260 0.709555 0.297893 0.073 Uiso 0.100(4) 1 calc R U P B 2
C15C C -0.1351(11) 0.741(3) 0.3154(11) 0.060(6) Uani 0.100(4) 1 d DG U P B 2
H15C H -0.127216 0.786588 0.357994 0.071 Uiso 0.100(4) 1 calc R U P B 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
O1A C3A 1.374(3) . ?
O1A C20A 1.424(3) . ?
O1B C3B 1.370(3) . ?
O1B C20B 1.426(3) . ?
O2A H2A 0.8200 . ?
O2A C7A 1.369(2) . ?
O2B H2B 0.8200 . ?
O2B C7B 1.372(2) . ?
O3A H3A 0.8200 . ?
O3A C13A 1.442(3) . ?
O3B H3B 0.8200 . ?
O3B C13B 1.441(3) . ?
C1A C2A 1.416(3) . ?
C1A C6A 1.417(3) . ?
C1A C10A 1.404(3) . ?
C1B C2B 1.416(3) . ?
C1B C6B 1.422(3) . ?
C1B C10B 1.404(3) . ?
C2A H2AA 0.9300 . ?
C2A C3A 1.360(3) . ?
C2B H2BA 0.9300 . ?
C2B C3B 1.363(3) . ?
C3A C4A 1.406(3) . ?
C3B C4B 1.405(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.363(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.363(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.417(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.415(3) . ?
C6A C7A 1.418(3) . ?
C6B C7B 1.419(3) . ?
C7A C8A 1.385(3) . ?
C7B C8B 1.378(3) . ?
C8A C9A 1.427(3) . ?
C8A C21A 1.495(3) . ?
C8B C9B 1.427(3) . ?
C8B C21B 1.494(3) . ?
C9A C10A 1.371(3) . ?
C9A C11A 1.507(3) . ?
C9B C10B 1.368(3) . ?
C9B C11B 1.509(3) . ?
C10A H10A 0.9300 . ?
C10B H10B 0.9300 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.518(3) . ?
C11A C1 1.517(19) . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C11B H11G 0.9700 . ?
C11B H11H 0.9700 . ?
C11B C12B 1.514(3) . ?
C11B C12C 1.522(18) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.519(3) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B C13B 1.521(3) . ?
C13A H13A 0.9800 . ?
C13A C14A 1.510(3) . ?
C13B H13B 0.9800 . ?
C13B C14B 1.511(3) . ?
C14A C15A 1.377(3) . ?
C14A C19A 1.386(3) . ?
C14B C15B 1.371(4) . ?
C14B C19B 1.385(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.381(4) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.384(4) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.373(4) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.359(4) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.374(4) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.370(4) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.375(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.379(4) . ?
C19A H19A 0.9300 . ?
C19B H19B 0.9300 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21A C22A 1.391(3) . ?
C21A C26A 1.387(3) . ?
C21B C22B 1.386(3) . ?
C21B C26B 1.393(3) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.380(3) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.374(4) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.372(4) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.372(4) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.376(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.384(3) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.388(3) . ?
C26A H26A 0.9300 . ?
C26B H26B 0.9300 . ?
O1 H1 0.8200 . ?
O1 C2 1.439(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(18) . ?
C2 H2 0.9800 . ?
C2 C3 1.506(16) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
O3C H3C 0.8200 . ?
O3C C13C 1.437(17) . ?
C12C H12E 0.9700 . ?
C12C H12F 0.9700 . ?
C12C C13C 1.502(17) . ?
C13C H13C 0.9800 . ?
C13C C14C 1.503(15) . ?
C14C C19C 1.3900 . ?
C14C C15C 1.3900 . ?
C19C H19C 0.9300 . ?
C19C C18C 1.3900 . ?
C18C H18C 0.9300 . ?
C18C C17C 1.3900 . ?
C17C H17C 0.9300 . ?
C17C C16C 1.3900 . ?
C16C H16C 0.9300 . ?
C16C C15C 1.3900 . ?
C15C H15C 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
C3A O1A C20A 117.5(2) . . ?
C3B O1B C20B 117.4(2) . . ?
C7A O2A H2A 109.5 . . ?
C7B O2B H2B 109.5 . . ?
C13A O3A H3A 109.5 . . ?
C13B O3B H3B 109.5 . . ?
C2A C1A C6A 119.1(2) . . ?
C10A C1A C2A 121.95(19) . . ?
C10A C1A C6A 118.92(18) . . ?
C2B C1B C6B 119.43(19) . . ?
C10B C1B C2B 121.88(19) . . ?
C10B C1B C6B 118.69(18) . . ?
C1A C2A H2AA 119.6 . . ?
C3A C2A C1A 120.8(2) . . ?
C3A C2A H2AA 119.6 . . ?
C1B C2B H2BA 119.7 . . ?
C3B C2B C1B 120.5(2) . . ?
C3B C2B H2BA 119.7 . . ?
O1A C3A C4A 114.5(2) . . ?
C2A C3A O1A 125.3(2) . . ?
C2A C3A C4A 120.2(2) . . ?
O1B C3B C4B 114.5(2) . . ?
C2B C3B O1B 125.5(2) . . ?
C2B C3B C4B 120.1(2) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(2) . . ?
C5A C4A H4A 119.7 . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B C3B 121.0(2) . . ?
C5B C4B H4B 119.5 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.7(2) . . ?
C6A C5A H5A 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C4B C5B C6B 120.7(2) . . ?
C6B C5B H5B 119.7 . . ?
C1A C6A C5A 118.62(19) . . ?
C1A C6A C7A 118.52(18) . . ?
C5A C6A C7A 122.85(19) . . ?
C5B C6B C1B 118.32(19) . . ?
C5B C6B C7B 123.22(19) . . ?
C7B C6B C1B 118.46(18) . . ?
O2A C7A C6A 115.31(18) . . ?
O2A C7A C8A 122.90(18) . . ?
C8A C7A C6A 121.79(18) . . ?
O2B C7B C6B 114.97(17) . . ?
O2B C7B C8B 122.99(18) . . ?
C8B C7B C6B 122.03(18) . . ?
C7A C8A C9A 118.90(18) . . ?
C7A C8A C21A 120.64(17) . . ?
C9A C8A C21A 120.39(17) . . ?
C7B C8B C9B 118.69(18) . . ?
C7B C8B C21B 120.17(17) . . ?
C9B C8B C21B 121.05(17) . . ?
C8A C9A C11A 121.15(18) . . ?
C10A C9A C8A 119.61(18) . . ?
C10A C9A C11A 119.22(17) . . ?
C8B C9B C11B 120.55(18) . . ?
C10B C9B C8B 119.99(18) . . ?
C10B C9B C11B 119.45(18) . . ?
C1A C10A H10A 118.9 . . ?
C9A C10A C1A 122.24(18) . . ?
C9A C10A H10A 118.9 . . ?
C1B C10B H10B 118.9 . . ?
C9B C10B C1B 122.11(19) . . ?
C9B C10B H10B 118.9 . . ?
C9A C11A H11A 108.6 . . ?
C9A C11A H11B 108.6 . . ?
C9A C11A H11C 110.2 . . ?
C9A C11A H11D 110.2 . . ?
C9A C11A C12A 114.49(18) . . ?
C9A C11A C1 107.4(11) . . ?
H11A C11A H11B 107.6 . . ?
H11C C11A H11D 108.5 . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
C1 C11A H11C 110.2 . . ?
C1 C11A H11D 110.2 . . ?
C9B C11B H11E 108.7 . . ?
C9B C11B H11F 108.7 . . ?
C9B C11B H11G 110.0 . . ?
C9B C11B H11H 110.0 . . ?
C9B C11B C12B 114.1(2) . . ?
C9B C11B C12C 108.3(10) . . ?
H11E C11B H11F 107.6 . . ?
H11G C11B H11H 108.4 . . ?
C12B C11B H11E 108.7 . . ?
C12B C11B H11F 108.7 . . ?
C12C C11B H11G 110.0 . . ?
C12C C11B H11H 110.0 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A C13A 110.5(2) . . ?
H12A C12A H12B 108.1 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B C13B 110.6(2) . . ?
H12C C12B H12D 108.1 . . ?
C13B C12B H12C 109.5 . . ?
C13B C12B H12D 109.5 . . ?
O3A C13A C12A 106.54(18) . . ?
O3A C13A H13A 108.4 . . ?
O3A C13A C14A 111.80(19) . . ?
C12A C13A H13A 108.4 . . ?
C14A C13A C12A 113.3(2) . . ?
C14A C13A H13A 108.4 . . ?
O3B C13B C12B 106.0(2) . . ?
O3B C13B H13B 108.6 . . ?
O3B C13B C14B 112.3(2) . . ?
C12B C13B H13B 108.6 . . ?
C14B C13B C12B 112.4(2) . . ?
C14B C13B H13B 108.6 . . ?
C15A C14A C13A 120.6(2) . . ?
C15A C14A C19A 118.2(2) . . ?
C19A C14A C13A 121.2(2) . . ?
C15B C14B C13B 120.8(2) . . ?
C15B C14B C19B 117.6(2) . . ?
C19B C14B C13B 121.6(2) . . ?
C14A C15A H15A 119.7 . . ?
C14A C15A C16A 120.6(3) . . ?
C16A C15A H15A 119.7 . . ?
C14B C15B H15B 119.6 . . ?
C14B C15B C16B 120.8(3) . . ?
C16B C15B H15B 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A C15A 120.7(3) . . ?
C17A C16A H16A 119.6 . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B C15B 120.9(3) . . ?
C17B C16B H16B 119.5 . . ?
C16A C17A H17A 120.4 . . ?
C16A C17A C18A 119.1(3) . . ?
C18A C17A H17A 120.4 . . ?
C16B C17B H17B 120.4 . . ?
C16B C17B C18B 119.3(3) . . ?
C18B C17B H17B 120.4 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.2(3) . . ?
C19A C18A H18A 119.9 . . ?
C17B C18B H18B 120.1 . . ?
C17B C18B C19B 119.9(3) . . ?
C19B C18B H18B 120.1 . . ?
C14A C19A H19A 119.4 . . ?
C18A C19A C14A 121.2(2) . . ?
C18A C19A H19A 119.4 . . ?
C14B C19B H19B 119.2 . . ?
C18B C19B C14B 121.5(2) . . ?
C18B C19B H19B 119.2 . . ?
O1A C20A H20A 109.5 . . ?
O1A C20A H20B 109.5 . . ?
O1A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O1B C20B H20D 109.5 . . ?
O1B C20B H20E 109.5 . . ?
O1B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22A C21A C8A 120.04(19) . . ?
C26A C21A C8A 121.47(19) . . ?
C26A C21A C22A 118.5(2) . . ?
C22B C21B C8B 119.81(19) . . ?
C22B C21B C26B 118.6(2) . . ?
C26B C21B C8B 121.57(19) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A C21A 120.7(2) . . ?
C23A C22A H22A 119.6 . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B C21B 120.9(2) . . ?
C23B C22B H22B 119.6 . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A C22A 119.7(3) . . ?
C24A C23A H23A 120.2 . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B C22B 119.9(3) . . ?
C24B C23B H23B 120.1 . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A C23A 120.6(3) . . ?
C25A C24A H24A 119.7 . . ?
C23B C24B H24B 119.8 . . ?
C23B C24B C25B 120.5(3) . . ?
C25B C24B H24B 119.8 . . ?
C24A C25A H25A 120.1 . . ?
C24A C25A C26A 119.7(3) . . ?
C26A C25A H25A 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C24B C25B C26B 119.8(3) . . ?
C26B C25B H25B 120.1 . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A C21A 120.7(2) . . ?
C25A C26A H26A 119.6 . . ?
C21B C26B H26B 119.8 . . ?
C25B C26B C21B 120.3(2) . . ?
C25B C26B H26B 119.8 . . ?
C2 O1 H1 109.5 . . ?
C11A C1 H1A 108.4 . . ?
C11A C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 C11A 115(2) . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
O1 C2 C1 108(2) . . ?
O1 C2 H2 107.2 . . ?
O1 C2 C3 109.6(19) . . ?
C1 C2 H2 107.2 . . ?
C1 C2 C3 117(2) . . ?
C3 C2 H2 107.2 . . ?
C4 C3 C2 120.7(17) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 119.3(17) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C13C O3C H3C 109.5 . . ?
C11B C12C H12E 107.6 . . ?
C11B C12C H12F 107.6 . . ?
H12E C12C H12F 107.0 . . ?
C13C C12C C11B 118.8(19) . . ?
C13C C12C H12E 107.6 . . ?
C13C C12C H12F 107.6 . . ?
O3C C13C C12C 108.7(18) . . ?
O3C C13C H13C 106.6 . . ?
O3C C13C C14C 110.9(17) . . ?
C12C C13C H13C 106.6 . . ?
C12C C13C C14C 117.0(18) . . ?
C14C C13C H13C 106.6 . . ?
C19C C14C C13C 118.0(15) . . ?
C19C C14C C15C 120.0 . . ?
C15C C14C C13C 122.0(15) . . ?
C14C C19C H19C 120.0 . . ?
C14C C19C C18C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C19C C18C H18C 120.0 . . ?
C19C C18C C17C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?

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
O1A C3A C4A C5A -179.7(2) . . . . ?
O1B C3B C4B C5B 179.6(2) . . . . ?
O2A C7A C8A C9A 178.69(18) . . . . ?
O2A C7A C8A C21A -4.5(3) . . . . ?
O2B C7B C8B C9B -179.05(19) . . . . ?
O2B C7B C8B C21B 4.2(3) . . . . ?
O3A C13A C14A C15A 127.3(3) . . . . ?
O3A C13A C14A C19A -54.5(3) . . . . ?
O3B C13B C14B C15B -131.2(3) . . . . ?
O3B C13B C14B C19B 50.3(4) . . . . ?
C1A C2A C3A O1A -179.6(2) . . . . ?
C1A C2A C3A C4A 0.7(4) . . . . ?
C1A C6A C7A O2A 179.88(18) . . . . ?
C1A C6A C7A C8A -0.4(3) . . . . ?
C1B C2B C3B O1B -179.9(2) . . . . ?
C1B C2B C3B C4B -0.1(3) . . . . ?
C1B C6B C7B O2B -179.40(18) . . . . ?
C1B C6B C7B C8B 0.6(3) . . . . ?
C2A C1A C6A C5A 0.9(3) . . . . ?
C2A C1A C6A C7A 179.79(19) . . . . ?
C2A C1A C10A C9A -179.3(2) . . . . ?
C2A C3A C4A C5A 0.1(4) . . . . ?
C2B C1B C6B C5B -0.5(3) . . . . ?
C2B C1B C6B C7B 179.04(19) . . . . ?
C2B C1B C10B C9B -179.6(2) . . . . ?
C2B C3B C4B C5B -0.3(4) . . . . ?
C3A C4A C5A C6A -0.3(3) . . . . ?
C3B C4B C5B C6B 0.2(3) . . . . ?
C4A C5A C6A C1A -0.2(3) . . . . ?
C4A C5A C6A C7A -179.0(2) . . . . ?
C4B C5B C6B C1B 0.2(3) . . . . ?
C4B C5B C6B C7B -179.3(2) . . . . ?
C5A C6A C7A O2A -1.3(3) . . . . ?
C5A C6A C7A C8A 178.35(19) . . . . ?
C5B C6B C7B O2B 0.1(3) . . . . ?
C5B C6B C7B C8B -179.8(2) . . . . ?
C6A C1A C2A C3A -1.2(3) . . . . ?
C6A C1A C10A C9A -1.0(3) . . . . ?
C6A C7A C8A C9A -1.0(3) . . . . ?
C6A C7A C8A C21A 175.86(18) . . . . ?
C6B C1B C2B C3B 0.5(3) . . . . ?
C6B C1B C10B C9B 1.1(3) . . . . ?
C6B C7B C8B C9B 0.9(3) . . . . ?
C6B C7B C8B C21B -175.86(18) . . . . ?
C7A C8A C9A C10A 1.4(3) . . . . ?
C7A C8A C9A C11A 179.80(18) . . . . ?
C7A C8A C21A C22A -68.3(3) . . . . ?
C7A C8A C21A C26A 113.5(2) . . . . ?
C7B C8B C9B C10B -1.5(3) . . . . ?
C7B C8B C9B C11B 179.36(18) . . . . ?
C7B C8B C21B C22B 70.6(3) . . . . ?
C7B C8B C21B C26B -109.9(2) . . . . ?
C8A C9A C10A C1A -0.5(3) . . . . ?
C8A C9A C11A C12A 111.7(2) . . . . ?
C8A C9A C11A C1 100.2(19) . . . . ?
C8A C21A C22A C23A -176.9(2) . . . . ?
C8A C21A C26A C25A 177.5(2) . . . . ?
C8B C9B C10B C1B 0.5(3) . . . . ?
C8B C9B C11B C12B -110.3(3) . . . . ?
C8B C9B C11B C12C -98.9(17) . . . . ?
C8B C21B C22B C23B 179.2(2) . . . . ?
C8B C21B C26B C25B -179.6(2) . . . . ?
C9A C8A C21A C22A 108.4(2) . . . . ?
C9A C8A C21A C26A -69.8(3) . . . . ?
C9A C11A C12A C13A -179.16(19) . . . . ?
C9A C11A C1 C2 -178(2) . . . . ?
C9B C8B C21B C22B -106.1(2) . . . . ?
C9B C8B C21B C26B 73.4(3) . . . . ?
C9B C11B C12B C13B 178.1(2) . . . . ?
C9B C11B C12C C13C 178(2) . . . . ?
C10A C1A C2A C3A 177.2(2) . . . . ?
C10A C1A C6A C5A -177.45(19) . . . . ?
C10A C1A C6A C7A 1.4(3) . . . . ?
C10A C9A C11A C12A -69.9(3) . . . . ?
C10A C9A C11A C1 -81.4(19) . . . . ?
C10B C1B C2B C3B -178.9(2) . . . . ?
C10B C1B C6B C5B 178.82(19) . . . . ?
C10B C1B C6B C7B -1.6(3) . . . . ?
C10B C9B C11B C12B 70.5(3) . . . . ?
C10B C9B C11B C12C 82.0(17) . . . . ?
C11A C9A C10A C1A -178.87(19) . . . . ?
C11A C12A C13A O3A -164.2(2) . . . . ?
C11A C12A C13A C14A 72.5(3) . . . . ?
C11A C1 C2 O1 -57(4) . . . . ?
C11A C1 C2 C3 68(4) . . . . ?
C11B C9B C10B C1B 179.66(19) . . . . ?
C11B C12B C13B O3B 164.2(2) . . . . ?
C11B C12B C13B C14B -72.7(3) . . . . ?
C11B C12C C13C O3C 58(3) . . . . ?
C11B C12C C13C C14C -69(3) . . . . ?
C12A C13A C14A C15A -112.4(3) . . . . ?
C12A C13A C14A C19A 65.9(3) . . . . ?
C12B C13B C14B C15B 109.3(3) . . . . ?
C12B C13B C14B C19B -69.2(3) . . . . ?
C13A C14A C15A C16A 178.5(3) . . . . ?
C13A C14A C19A C18A -178.6(3) . . . . ?
C13B C14B C15B C16B -176.8(3) . . . . ?
C13B C14B C19B C18B 177.0(3) . . . . ?
C14A C15A C16A C17A -0.2(6) . . . . ?
C14B C15B C16B C17B -1.1(6) . . . . ?
C15A C14A C19A C18A -0.3(4) . . . . ?
C15A C16A C17A C18A 0.3(6) . . . . ?
C15B C14B C19B C18B -1.6(4) . . . . ?
C15B C16B C17B C18B 0.1(6) . . . . ?
C16A C17A C18A C19A -0.5(5) . . . . ?
C16B C17B C18B C19B 0.1(6) . . . . ?
C17A C18A C19A C14A 0.5(5) . . . . ?
C17B C18B C19B C14B 0.6(5) . . . . ?
C19A C14A C15A C16A 0.2(4) . . . . ?
C19B C14B C15B C16B 1.8(5) . . . . ?
C20A O1A C3A C2A 2.4(4) . . . . ?
C20A O1A C3A C4A -177.8(2) . . . . ?
C20B O1B C3B C2B 1.3(3) . . . . ?
C20B O1B C3B C4B -178.5(2) . . . . ?
C21A C8A C9A C10A -175.42(18) . . . . ?
C21A C8A C9A C11A 3.0(3) . . . . ?
C21A C22A C23A C24A -1.0(4) . . . . ?
C21B C8B C9B C10B 175.26(19) . . . . ?
C21B C8B C9B C11B -3.9(3) . . . . ?
C21B C22B C23B C24B 0.9(4) . . . . ?
C22A C21A C26A C25A -0.7(3) . . . . ?
C22A C23A C24A C25A 0.0(4) . . . . ?
C22B C21B C26B C25B -0.1(3) . . . . ?
C22B C23B C24B C25B -1.1(4) . . . . ?
C23A C24A C25A C26A 0.6(4) . . . . ?
C23B C24B C25B C26B 0.7(4) . . . . ?
C24A C25A C26A C21A -0.3(4) . . . . ?
C24B C25B C26B C21B 0.0(4) . . . . ?
C26A C21A C22A C23A 1.3(3) . . . . ?
C26B C21B C22B C23B -0.3(3) . . . . ?
O1 C2 C3 C4 -163(2) . . . . ?
O1 C2 C3 C8 16(2) . . . . ?
C1 C2 C3 C4 73(2) . . . . ?
C1 C2 C3 C8 -107(2) . . . . ?
C2 C3 C4 C5 179.7(9) . . . . ?
C2 C3 C8 C7 -179.7(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
O3C C13C C14C C19C 158.2(19) . . . . ?
O3C C13C C14C C15C -22(2) . . . . ?
C12C C13C C14C C19C -76(2) . . . . ?
C12C C13C C14C C15C 104(2) . . . . ?
C13C C14C C19C C18C -179.9(8) . . . . ?
C13C C14C C15C C16C 179.9(8) . . . . ?
C14C C19C C18C C17C 0.0 . . . . ?
C19C C14C C15C C16C 0.0 . . . . ?
C19C C18C C17C C16C 0.0 . . . . ?
C18C C17C C16C C15C 0.0 . . . . ?
C17C C16C C15C C14C 0.0 . . . . ?
C15C C14C C19C C18C 0.0 . . . . ?

_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_kcjt_py
_database_code_depnum_ccdc_archive 'CCDC 2268830'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cl O2'
_chemical_formula_sum            'C26 H21 Cl O2'
_chemical_formula_weight         400.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.9346(5)
_cell_length_b                   10.7463(6)
_cell_length_c                   11.7878(6)
_cell_angle_alpha                67.915(2)
_cell_angle_beta                 80.436(2)
_cell_angle_gamma                65.8900(10)
_cell_volume                     957.15(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.180
_cell_measurement_theta_min      5.425
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.6062.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28344
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.481
_diffrn_reflns_theta_min         4.798
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             3733
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.087
_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)+(0.0686P)²+0.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1204
_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. Restrained distances
 O1-H1B = O1-H1
 0.84 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H1(0.5) H1B(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.15921(4) 0.13059(5) 1.07616(3) 0.03363(15) Uani 1 1 d . . . . .
O1 O 0.39627(14) 0.52953(12) 0.89495(10) 0.0285(3) Uani 1 1 d D U . . .
O2 O -0.09041(13) 0.87988(12) 0.44861(10) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.59706(17) 0.53111(15) 0.73263(13) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.43454(18) 0.57155(15) 0.77236(13) 0.0199(3) Uani 1 1 d . U . . .
C3 C 0.30303(17) 0.65665(15) 0.68826(13) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.13652(18) 0.69961(16) 0.72785(13) 0.0217(3) Uani 1 1 d . . . . .
H4 H 0.111534 0.675163 0.813050 0.026 Uiso 1 1 calc R U . . .
C5 C 0.01171(18) 0.77518(16) 0.64626(14) 0.0232(3) Uani 1 1 d . . . . .
H5 H -0.098724 0.803759 0.675030 0.028 Uiso 1 1 calc R U . . .
C6 C 0.04561(18) 0.81127(15) 0.51912(14) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.20554(17) 0.77590(15) 0.47600(13) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.227592 0.802972 0.390359 0.024 Uiso 1 1 calc R U . . .
C8 C 0.33722(17) 0.69900(14) 0.55971(13) 0.0187(3) Uani 1 1 d . . . . .
C9 C 0.50438(17) 0.66023(14) 0.52060(12) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.62836(17) 0.58133(14) 0.60457(13) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.79437(17) 0.55840(16) 0.54187(13) 0.0212(3) Uani 1 1 d . . . . .
H11A H 0.869621 0.455533 0.573981 0.025 Uiso 1 1 calc R U . . .
H11B H 0.844149 0.619901 0.553332 0.025 Uiso 1 1 calc R U . . .
C12 C 0.75735(17) 0.60321(15) 0.40636(13) 0.0210(3) Uani 1 1 d . . . . .
H12A H 0.788073 0.516175 0.383335 0.025 Uiso 1 1 calc R U . . .
H12B H 0.820365 0.661947 0.353730 0.025 Uiso 1 1 calc R U . . .
C13 C 0.56921(17) 0.69420(15) 0.38997(13) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.523012 0.656008 0.344699 0.023 Uiso 1 1 calc R U . . .
C14 C 0.53456(16) 0.85411(15) 0.31856(13) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.57547(17) 0.89486(15) 0.19373(13) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.617281 0.823799 0.155070 0.025 Uiso 1 1 calc R U . . .
C16 C 0.55597(18) 1.03736(16) 0.12552(13) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.584369 1.063133 0.040853 0.028 Uiso 1 1 calc R U . . .
C17 C 0.49493(18) 1.14250(16) 0.18088(14) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.482548 1.239967 0.134620 0.029 Uiso 1 1 calc R U . . .
C18 C 0.45231(18) 1.10384(16) 0.30417(14) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.410155 1.175315 0.342406 0.028 Uiso 1 1 calc R U . . .
C19 C 0.47085(18) 0.96096(16) 0.37241(13) 0.0214(3) Uani 1 1 d . . . . .
H19 H 0.439704 0.936133 0.456556 0.026 Uiso 1 1 calc R U . . .
C20 C 0.73376(17) 0.43406(16) 0.82024(13) 0.0205(3) Uani 1 1 d . . . . .
C21 C 0.74195(18) 0.29580(16) 0.89545(14) 0.0236(3) Uani 1 1 d . . . . .
H21 H 0.657395 0.265214 0.892143 0.028 Uiso 1 1 calc R U . . .
C22 C 0.87103(19) 0.20178(17) 0.97511(14) 0.0264(3) Uani 1 1 d . . . . .
H22 H 0.874539 0.108202 1.026656 0.032 Uiso 1 1 calc R U . . .
C23 C 0.99447(18) 0.24687(18) 0.97806(13) 0.0258(3) Uani 1 1 d . . . . .
C24 C 0.99029(19) 0.38339(19) 0.90501(15) 0.0293(3) Uani 1 1 d . . . . .
H24 H 1.075752 0.412922 0.908337 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8598(2) 0.47660(17) 0.82688(15) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.855730 0.570866 0.777022 0.032 Uiso 1 1 calc R U . . .
C26 C -0.0659(2) 0.91553(18) 0.31919(14) 0.0288(3) Uani 1 1 d . . . . .
H26A H -0.172359 0.960138 0.279416 0.043 Uiso 1 1 calc R U . . .
H26B H 0.001248 0.827089 0.300436 0.043 Uiso 1 1 calc R U . . .
H26C H -0.009930 0.983839 0.288928 0.043 Uiso 1 1 calc R U . . .
H1 H 0.477(3) 0.494(4) 0.940(3) 0.031(10) Uiso 0.5 1 d D . P A 1
H1B H 0.302(3) 0.582(5) 0.911(5) 0.065(16) Uiso 0.5 1 d D . P B 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
Cl1 C23 1.7440(15) . ?
O1 C2 1.3713(17) . ?
O1 H1 0.833(10) . ?
O1 H1B 0.835(10) . ?
O2 C6 1.3617(18) . ?
O2 C26 1.4282(19) . ?
C1 C2 1.389(2) . ?
C1 C10 1.4208(19) . ?
C1 C20 1.488(2) . ?
C2 C3 1.424(2) . ?
C3 C4 1.419(2) . ?
C3 C8 1.4275(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(2) . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(2) . ?
C8 C9 1.4227(19) . ?
C9 C10 1.375(2) . ?
C9 C13 1.5145(18) . ?
C10 C11 1.5103(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5627(19) . ?
C13 H13 1.0000 . ?
C13 C14 1.5237(18) . ?
C14 C15 1.3993(19) . ?
C14 C19 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C25 1.400(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 114(3) . . ?
C2 O1 H1B 113(4) . . ?
C6 O2 C26 117.42(12) . . ?
C2 C1 C10 117.62(13) . . ?
C2 C1 C20 121.40(13) . . ?
C10 C1 C20 120.94(12) . . ?
O1 C2 C1 120.47(13) . . ?
O1 C2 C3 117.96(12) . . ?
C1 C2 C3 121.57(13) . . ?
C2 C3 C8 119.80(12) . . ?
C4 C3 C2 122.06(13) . . ?
C4 C3 C8 118.13(13) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.41(13) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.38(13) . . ?
C6 C5 H5 119.8 . . ?
O2 C6 C5 114.13(12) . . ?
O2 C6 C7 125.53(13) . . ?
C7 C6 C5 120.34(13) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.00(13) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.63(12) . . ?
C7 C8 C9 122.48(13) . . ?
C9 C8 C3 117.88(13) . . ?
C8 C9 C13 127.06(13) . . ?
C10 C9 C8 120.68(13) . . ?
C10 C9 C13 112.25(12) . . ?
C1 C10 C11 126.61(13) . . ?
C9 C10 C1 122.31(12) . . ?
C9 C10 C11 111.08(12) . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C10 C11 C12 103.91(11) . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
C11 C12 C13 107.13(11) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C9 C13 C12 102.69(11) . . ?
C9 C13 H13 109.0 . . ?
C9 C13 C14 115.47(11) . . ?
C12 C13 H13 109.0 . . ?
C14 C13 C12 111.44(11) . . ?
C14 C13 H13 109.0 . . ?
C15 C14 C13 118.42(12) . . ?
C19 C14 C13 123.26(12) . . ?
C19 C14 C15 118.26(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.07(13) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.09(13) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.40(13) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.47(13) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.69(13) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C1 120.42(13) . . ?
C21 C20 C25 118.21(14) . . ?
C25 C20 C1 121.34(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.40(14) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.78(14) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 Cl1 119.85(13) . . ?
C24 C23 Cl1 118.71(12) . . ?
C24 C23 C22 121.44(14) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.11(14) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.05(14) . . ?
C24 C25 H25 119.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cl1 C23 C24 C25 -179.93(12) . . . . ?
O1 C2 C3 C4 0.8(2) . . . . ?
O1 C2 C3 C8 -178.09(12) . . . . ?
O2 C6 C7 C8 -177.53(12) . . . . ?
C1 C2 C3 C4 -179.48(13) . . . . ?
C1 C2 C3 C8 1.6(2) . . . . ?
C1 C10 C11 C12 167.35(13) . . . . ?
C1 C20 C21 C22 177.98(13) . . . . ?
C1 C20 C25 C24 -177.27(14) . . . . ?
C2 C1 C10 C9 -3.7(2) . . . . ?
C2 C1 C10 C11 176.08(13) . . . . ?
C2 C1 C20 C21 58.54(19) . . . . ?
C2 C1 C20 C25 -123.50(16) . . . . ?
C2 C3 C4 C5 -176.83(13) . . . . ?
C2 C3 C8 C7 175.97(12) . . . . ?
C2 C3 C8 C9 -3.34(19) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C3 C8 C9 C10 1.58(19) . . . . ?
C3 C8 C9 C13 -179.56(12) . . . . ?
C4 C3 C8 C7 -2.96(19) . . . . ?
C4 C3 C8 C9 177.73(12) . . . . ?
C4 C5 C6 O2 176.65(12) . . . . ?
C4 C5 C6 C7 -2.8(2) . . . . ?
C5 C6 C7 C8 1.9(2) . . . . ?
C6 C7 C8 C3 1.0(2) . . . . ?
C6 C7 C8 C9 -179.70(13) . . . . ?
C7 C8 C9 C10 -177.71(12) . . . . ?
C7 C8 C9 C13 1.1(2) . . . . ?
C8 C3 C4 C5 2.1(2) . . . . ?
C8 C9 C10 C1 2.0(2) . . . . ?
C8 C9 C10 C11 -177.82(12) . . . . ?
C8 C9 C13 C12 -171.19(13) . . . . ?
C8 C9 C13 C14 67.32(18) . . . . ?
C9 C10 C11 C12 -12.85(15) . . . . ?
C9 C13 C14 C15 -173.30(12) . . . . ?
C9 C13 C14 C19 9.62(19) . . . . ?
C10 C1 C2 O1 -178.44(12) . . . . ?
C10 C1 C2 C3 1.8(2) . . . . ?
C10 C1 C20 C21 -119.09(15) . . . . ?
C10 C1 C20 C25 58.87(19) . . . . ?
C10 C9 C13 C12 7.74(15) . . . . ?
C10 C9 C13 C14 -113.75(13) . . . . ?
C10 C11 C12 C13 17.17(14) . . . . ?
C11 C12 C13 C9 -15.33(14) . . . . ?
C11 C12 C13 C14 108.87(13) . . . . ?
C12 C13 C14 C15 70.05(16) . . . . ?
C12 C13 C14 C19 -107.02(15) . . . . ?
C13 C9 C10 C1 -177.03(12) . . . . ?
C13 C9 C10 C11 3.17(16) . . . . ?
C13 C14 C15 C16 -176.12(13) . . . . ?
C13 C14 C19 C18 175.53(13) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C14 C19 C18 -1.6(2) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C14 0.9(2) . . . . ?
C19 C14 C15 C16 1.1(2) . . . . ?
C20 C1 C2 O1 3.8(2) . . . . ?
C20 C1 C2 C3 -175.88(12) . . . . ?
C20 C1 C10 C9 174.03(12) . . . . ?
C20 C1 C10 C11 -6.2(2) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C21 C20 C25 C24 0.7(2) . . . . ?
C21 C22 C23 Cl1 -179.41(11) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C20 -0.6(2) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
C26 O2 C6 C5 -177.95(12) . . . . ?
C26 O2 C6 C7 1.5(2) . . . . ?

_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_4aa'
_database_code_depnum_ccdc_archive 'CCDC 2268831'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 O4'
_chemical_formula_sum            'C26 H22 O4'
_chemical_formula_weight         398.43
_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      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                   8.672(2)
_cell_length_b                   10.126(3)
_cell_length_c                   12.865(4)
_cell_angle_alpha                80.213(10)
_cell_angle_beta                 76.589(9)
_cell_angle_gamma                67.977(9)
_cell_volume                     1014.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.601
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      296.00
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3384
_reflns_number_total             4186
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.101
_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)+(0.0544P)²+0.7354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-C13 \\sim O4A-C13A
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C14-C19 \\sim C14A-C19A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 O4-C12 \\sim O4A-C12A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 O4-C14 \\sim O4A-C14A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.04
3. Restrained planarity
 C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.1
 C13, C14, C19, C18, C17, C16, C15
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C11, O4A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4, C11, C12, C13, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H11C)=Sof(H11D)=Sof(O4A)=Sof(H4A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(O4)=Sof(H4)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C12(H12A,H12B), C12A(H12C,H12D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
7.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O4A(H4A)
;
_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 -0.1462(3) 0.8961(2) 1.06700(14) 0.0607(5) Uani 1 1 d . . . . .
O2 O 0.4481(3) 0.3104(2) 0.96748(16) 0.0782(7) Uani 1 1 d . . . . .
O3 O 0.0176(3) 0.6539(2) 0.72154(15) 0.0685(6) Uani 1 1 d . . . . .
O4 O 0.1017(3) 0.2785(3) 0.47826(18) 0.0630(8) Uani 0.791(4) 1 d D U P A 1
H4 H 0.064656 0.301659 0.422155 0.094 Uiso 0.791(4) 1 calc R U P A 1
C1 C 0.2203(3) 0.5266(2) 0.95044(17) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.2015(4) 0.5613(3) 1.05399(19) 0.0516(7) Uani 1 1 d . . . . .
H2 H 0.273814 0.500398 1.098954 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0782(4) 0.6836(3) 1.0904(2) 0.0548(7) Uani 1 1 d . . . . .
H3 H 0.067595 0.705483 1.159620 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0318(3) 0.7757(3) 1.02419(19) 0.0448(6) Uani 1 1 d . . . . .
C5 C -0.0176(3) 0.7419(3) 0.92203(18) 0.0413(5) Uani 1 1 d . . . . .
H5 H -0.092310 0.801736 0.878139 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1087(3) 0.6180(2) 0.88511(17) 0.0367(5) Uani 1 1 d . . . . .
C7 C 0.1277(3) 0.5846(3) 0.77423(18) 0.0410(5) Uani 1 1 d . . . . .
C8 C 0.2792(3) 0.4686(2) 0.72875(18) 0.0392(5) Uani 1 1 d . . . . .
C9 C 0.3861(3) 0.3788(2) 0.79337(18) 0.0393(5) Uani 1 1 d . . . . .
C10 C 0.3570(3) 0.3982(3) 0.90905(19) 0.0451(6) Uani 1 1 d . . . . .
C11 C 0.3013(3) 0.4501(3) 0.61205(18) 0.0455(6) Uani 1 1 d D . . . .
H11A H 0.259882 0.543229 0.572889 0.055 Uiso 0.791(4) 1 calc R U P A 1
H11B H 0.420793 0.406163 0.583218 0.055 Uiso 0.791(4) 1 calc R U P A 1
H11C H 0.419854 0.426274 0.579128 0.055 Uiso 0.209(4) 1 calc R U P A 2
H11D H 0.237715 0.539254 0.575701 0.055 Uiso 0.209(4) 1 calc R U P A 2
C12 C 0.2079(5) 0.3587(4) 0.5961(3) 0.0440(11) Uani 0.791(4) 1 d D U P A 1
H12A H 0.091014 0.396745 0.632156 0.053 Uiso 0.791(4) 1 calc R U P A 1
H12B H 0.257884 0.262492 0.628617 0.053 Uiso 0.791(4) 1 calc R U P A 1
C13 C 0.2126(5) 0.3525(4) 0.4780(3) 0.0431(8) Uani 0.791(4) 1 d D U P A 1
H13 H 0.164927 0.450358 0.445429 0.052 Uiso 0.791(4) 1 calc R U P A 1
C14 C 0.3857(5) 0.2809(3) 0.4121(3) 0.0389(8) Uani 0.791(4) 1 d D U P A 1
C15 C 0.4078(6) 0.3167(5) 0.3026(3) 0.0427(9) Uani 0.791(4) 1 d D U P A 1
H15 H 0.319771 0.386990 0.273317 0.051 Uiso 0.791(4) 1 calc R U P A 1
C16 C 0.5569(6) 0.2507(5) 0.2359(3) 0.0511(11) Uani 0.791(4) 1 d D U P A 1
H16 H 0.568393 0.276873 0.162434 0.061 Uiso 0.791(4) 1 calc R U P A 1
C17 C 0.6882(7) 0.1475(6) 0.2762(4) 0.0602(12) Uani 0.791(4) 1 d D U P A 1
H17 H 0.788470 0.102032 0.230852 0.072 Uiso 0.791(4) 1 calc R U P A 1
C18 C 0.6697(7) 0.1116(6) 0.3852(4) 0.0710(16) Uani 0.791(4) 1 d D U P A 1
H18 H 0.759102 0.042568 0.413896 0.085 Uiso 0.791(4) 1 calc R U P A 1
C19 C 0.5190(7) 0.1774(5) 0.4529(4) 0.0596(13) Uani 0.791(4) 1 d D U P A 1
H19 H 0.507999 0.151419 0.526414 0.072 Uiso 0.791(4) 1 calc R U P A 1
C20 C -0.2527(4) 0.9982(3) 0.9986(2) 0.0723(10) Uani 1 1 d . . . . .
H20A H -0.183932 1.025705 0.935139 0.108 Uiso 1 1 calc R U . . .
H20B H -0.322491 1.081015 1.035909 0.108 Uiso 1 1 calc R U . . .
H20C H -0.323244 0.956265 0.978873 0.108 Uiso 1 1 calc R U . . .
C21 C 0.5382(3) 0.2567(2) 0.75173(18) 0.0389(5) Uani 1 1 d . . . . .
C22 C 0.5354(3) 0.1194(3) 0.7640(2) 0.0468(6) Uani 1 1 d . . . . .
H22 H 0.437607 0.102150 0.799772 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6760(4) 0.0072(3) 0.7237(2) 0.0554(7) Uani 1 1 d . . . . .
H23 H 0.671956 -0.084564 0.732546 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8207(4) 0.0308(3) 0.6710(2) 0.0584(7) Uani 1 1 d . . . . .
H24 H 0.915291 -0.044558 0.643928 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8252(4) 0.1662(3) 0.6584(3) 0.0694(9) Uani 1 1 d . . . . .
H25 H 0.923604 0.182677 0.622781 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6850(4) 0.2786(3) 0.6980(3) 0.0610(8) Uani 1 1 d . . . . .
H26 H 0.689651 0.370257 0.688275 0.073 Uiso 1 1 calc R U . . .
O4A O 0.1355(12) 0.4262(10) 0.4321(7) 0.0584(17) Uani 0.209(4) 1 d D U P A 2
H4A H 0.036117 0.432423 0.450251 0.088 Uiso 0.209(4) 1 calc R U P A 2
C12A C 0.239(3) 0.330(2) 0.5988(15) 0.0496(12) Uani 0.209(4) 1 d D U P A 2
H12C H 0.307258 0.241628 0.634017 0.060 Uiso 0.209(4) 1 calc R U P A 2
H12D H 0.123810 0.352053 0.638209 0.060 Uiso 0.209(4) 1 calc R U P A 2
C13A C 0.2404(18) 0.2987(15) 0.4871(11) 0.0502(11) Uani 0.209(4) 1 d D U P A 2
H13A H 0.186557 0.226842 0.496268 0.060 Uiso 0.209(4) 1 calc R U P A 2
C14A C 0.4110(18) 0.2405(15) 0.4155(13) 0.047(2) Uani 0.209(4) 1 d D U P A 2
C15A C 0.451(2) 0.289(2) 0.3073(14) 0.050(3) Uani 0.209(4) 1 d D U P A 2
H15A H 0.371826 0.367096 0.276423 0.060 Uiso 0.209(4) 1 calc R U P A 2
C16A C 0.609(2) 0.220(2) 0.2458(14) 0.049(3) Uani 0.209(4) 1 d D U P A 2
H16A H 0.632517 0.246613 0.172729 0.059 Uiso 0.209(4) 1 calc R U P A 2
C17A C 0.726(2) 0.114(2) 0.2949(14) 0.049(3) Uani 0.209(4) 1 d D U P A 2
H17A H 0.833346 0.070026 0.255713 0.059 Uiso 0.209(4) 1 calc R U P A 2
C18A C 0.689(2) 0.071(2) 0.3993(13) 0.050(3) Uani 0.209(4) 1 d D U P A 2
H18A H 0.769931 -0.005274 0.430327 0.060 Uiso 0.209(4) 1 calc R U P A 2
C19A C 0.539(2) 0.135(2) 0.4599(15) 0.050(3) Uani 0.209(4) 1 d D U P A 2
H19A H 0.520580 0.108528 0.533188 0.060 Uiso 0.209(4) 1 calc R U P A 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 C4 1.357(3) . ?
O1 C20 1.431(3) . ?
O2 C10 1.226(3) . ?
O3 C7 1.225(3) . ?
O4 H4 0.8200 . ?
O4 C13 1.422(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.393(3) . ?
C1 C10 1.472(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(4) . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C6 C7 1.480(3) . ?
C7 C8 1.473(3) . ?
C8 C9 1.358(3) . ?
C8 C11 1.504(3) . ?
C9 C10 1.485(3) . ?
C9 C21 1.493(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C12 1.503(5) . ?
C11 C12A 1.554(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.516(4) . ?
C14 C15 1.382(4) . ?
C14 C19 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.381(3) . ?
C21 C26 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
O4A H4A 0.8200 . ?
O4A C13A 1.450(13) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.519(15) . ?
C13A H13A 0.9800 . ?
C13A C14A 1.511(14) . ?
C14A C15A 1.404(14) . ?
C14A C19A 1.373(14) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.398(15) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.357(14) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.342(15) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.341(14) . ?
C19A H19A 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
C4 O1 C20 117.1(2) . . ?
C13 O4 H4 109.5 . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C10 121.2(2) . . ?
C6 C1 C10 120.1(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
O1 C4 C3 115.6(2) . . ?
O1 C4 C5 124.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 119.7(2) . . ?
O3 C7 C6 119.6(2) . . ?
O3 C7 C8 120.9(2) . . ?
C8 C7 C6 119.43(19) . . ?
C7 C8 C11 117.1(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C11 123.0(2) . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 C21 121.8(2) . . ?
C10 C9 C21 116.9(2) . . ?
O2 C10 C1 121.3(2) . . ?
O2 C10 C9 120.2(2) . . ?
C1 C10 C9 118.5(2) . . ?
C8 C11 H11A 109.3 . . ?
C8 C11 H11B 109.3 . . ?
C8 C11 H11C 109.5 . . ?
C8 C11 H11D 109.5 . . ?
C8 C11 C12A 110.8(7) . . ?
H11A C11 H11B 108.0 . . ?
H11C C11 H11D 108.1 . . ?
C12 C11 C8 111.6(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12A C11 H11C 109.5 . . ?
C12A C11 H11D 109.5 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.3(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
O4 C13 C12 104.6(3) . . ?
O4 C13 H13 108.4 . . ?
O4 C13 C14 110.8(3) . . ?
C12 C13 H13 108.4 . . ?
C14 C13 C12 115.8(3) . . ?
C14 C13 H13 108.4 . . ?
C15 C14 C13 117.4(3) . . ?
C19 C14 C13 124.7(3) . . ?
C19 C14 C15 117.8(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C9 121.3(2) . . ?
C26 C21 C9 120.7(2) . . ?
C26 C21 C22 118.0(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C13A O4A H4A 109.5 . . ?
C11 C12A H12C 107.4 . . ?
C11 C12A H12D 107.4 . . ?
H12C C12A H12D 107.0 . . ?
C13A C12A C11 119.6(14) . . ?
C13A C12A H12C 107.4 . . ?
C13A C12A H12D 107.4 . . ?
O4A C13A C12A 109.6(12) . . ?
O4A C13A H13A 106.8 . . ?
O4A C13A C14A 109.1(11) . . ?
C12A C13A H13A 106.8 . . ?
C14A C13A C12A 117.1(13) . . ?
C14A C13A H13A 106.8 . . ?
C15A C14A C13A 124.7(13) . . ?
C19A C14A C13A 118.0(12) . . ?
C19A C14A C15A 117.2(12) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A C14A 120.1(13) . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A H16A 120.7 . . ?
C17A C16A C15A 118.7(14) . . ?
C17A C16A H16A 120.7 . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A C16A 120.7(14) . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A H18A 119.2 . . ?
C19A C18A C17A 121.6(15) . . ?
C19A C18A H18A 119.2 . . ?
C14A C19A H19A 119.4 . . ?
C18A C19A C14A 121.2(14) . . ?
C18A C19A H19A 119.4 . . ?

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 C4 C5 C6 177.6(2) . . . . ?
O3 C7 C8 C9 -169.6(3) . . . . ?
O3 C7 C8 C11 6.5(4) . . . . ?
O4 C13 C14 C15 84.0(4) . . . . ?
O4 C13 C14 C19 -92.2(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C6 C7 O3 170.5(2) . . . . ?
C1 C6 C7 C8 -9.6(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 C7 179.1(2) . . . . ?
C2 C1 C10 O2 7.3(4) . . . . ?
C2 C1 C10 C9 -170.9(2) . . . . ?
C2 C3 C4 O1 -178.1(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C5 C6 C7 O3 -11.0(4) . . . . ?
C5 C6 C7 C8 168.9(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C10 O2 -174.1(3) . . . . ?
C6 C1 C10 C9 7.6(4) . . . . ?
C6 C7 C8 C9 10.5(4) . . . . ?
C6 C7 C8 C11 -173.4(2) . . . . ?
C7 C8 C9 C10 -2.3(4) . . . . ?
C7 C8 C9 C21 177.9(2) . . . . ?
C7 C8 C11 C12 -85.4(3) . . . . ?
C7 C8 C11 C12A -98.1(10) . . . . ?
C8 C9 C10 O2 174.9(3) . . . . ?
C8 C9 C10 C1 -6.8(4) . . . . ?
C8 C9 C21 C22 -98.1(3) . . . . ?
C8 C9 C21 C26 80.7(3) . . . . ?
C8 C11 C12 C13 173.6(3) . . . . ?
C8 C11 C12A C13A 176.5(14) . . . . ?
C9 C8 C11 C12 90.6(3) . . . . ?
C9 C8 C11 C12A 77.9(10) . . . . ?
C9 C21 C22 C23 179.0(2) . . . . ?
C9 C21 C26 C25 -179.3(3) . . . . ?
C10 C1 C2 C3 177.5(3) . . . . ?
C10 C1 C6 C5 -178.0(2) . . . . ?
C10 C1 C6 C7 0.5(3) . . . . ?
C10 C9 C21 C22 82.1(3) . . . . ?
C10 C9 C21 C26 -99.1(3) . . . . ?
C11 C8 C9 C10 -178.1(2) . . . . ?
C11 C8 C9 C21 2.0(4) . . . . ?
C11 C12 C13 O4 -172.7(3) . . . . ?
C11 C12 C13 C14 65.0(4) . . . . ?
C11 C12A C13A O4A -59(2) . . . . ?
C11 C12A C13A C14A 66(2) . . . . ?
C12 C13 C14 C15 -157.0(4) . . . . ?
C12 C13 C14 C19 26.7(5) . . . . ?
C13 C14 C15 C16 -175.9(4) . . . . ?
C13 C14 C19 C18 176.0(5) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C14 C19 C18 -0.3(8) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C17 C18 C19 C14 -0.6(10) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C20 O1 C4 C3 175.5(3) . . . . ?
C20 O1 C4 C5 -3.6(4) . . . . ?
C21 C9 C10 O2 -5.3(4) . . . . ?
C21 C9 C10 C1 173.0(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
O4A C13A C14A C15A -9.5(15) . . . . ?
O4A C13A C14A C19A 168.5(15) . . . . ?
C12A C13A C14A C15A -134.6(17) . . . . ?
C12A C13A C14A C19A 43.3(18) . . . . ?
C13A C14A C15A C16A -174.9(16) . . . . ?
C13A C14A C19A C18A 174.6(18) . . . . ?
C14A C15A C16A C17A -5(3) . . . . ?
C15A C14A C19A C18A -7(3) . . . . ?
C15A C16A C17A C18A 3(3) . . . . ?
C16A C17A C18A C19A -3(4) . . . . ?
C17A C18A C19A C14A 5(4) . . . . ?
C19A C14A C15A C16A 7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
