# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_ljt-4-4
_database_code_depnum_ccdc_archive 'CCDC 2464862'
loop_
_audit_author_name
_audit_author_address
'Yajian Hu'
;Jinan University
China
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H30 O3 S2'
_chemical_formula_sum            'C22 H30 O3 S2'
_chemical_formula_weight         406.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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      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                   7.0253(2)
_cell_length_b                   7.5941(2)
_cell_length_c                   20.2221(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.857(3)
_cell_angle_gamma                90
_cell_volume                     1073.23(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.6890
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.16
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6701
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.573
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  -5.00   1.00    1.00    --  -40.73  38.00  90.00   58
  2  ω   -102.00 -16.00   1.00    1.00    --  -40.73 -38.00 -60.00   86
  3  ω     20.00 108.00   1.00    1.00    --   40.73  38.00 -90.00   88
  4  ω    -19.00  58.00   1.00    1.00    --   40.73 -57.00  90.00   77
  5  ω     55.00  95.00   1.00    1.00    --   40.73-133.00 -30.00   40
  6  ω     75.00 178.00   1.00    1.00    --  107.58  77.00  60.00  103
  7  ω     85.00 110.00   1.00    1.00    --  107.58 141.00 -57.00   25
  8  ω     45.00 108.00   1.00    1.00    --  107.58 -94.00 -90.00   63
  9  ω    111.00 139.00   1.00    1.00    --  107.58 -77.00-150.00   28
 10  ω     41.00  67.00   1.00    1.00    --  107.58 -77.00-150.00   26
 11  ω     95.00 175.00   1.00    1.00    --  107.58 125.00 150.00   80
 12  ω     60.00 108.00   1.00    1.00    --  107.58 -94.00-180.00   48
 13  ω    106.00 152.00   1.00    1.00    --  107.58 125.00 120.00   46
 14  ω     98.00 124.00   1.00    1.00    --  107.58 -45.00  30.00   26
 15  ω     36.00  74.00   1.00    1.00    --  107.58 -45.00  30.00   38
 16  ω     73.00 121.00   1.00    1.00    --  107.58-125.00 120.00   48
 17  ω     31.00 131.00   1.00    1.00    --  107.58 -30.00 120.00  100
 18  ω     95.00 121.00   1.00    1.00    --  107.58  45.00-180.00   26
 19  ω     97.00 151.00   1.00    1.00    --  107.58 125.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006238000
_diffrn_orient_matrix_UB_12      0.2024628000
_diffrn_orient_matrix_UB_13      -0.0044808000
_diffrn_orient_matrix_UB_21      0.0318463000
_diffrn_orient_matrix_UB_22      0.0117933000
_diffrn_orient_matrix_UB_23      0.0763613000
_diffrn_orient_matrix_UB_31      0.2182594000
_diffrn_orient_matrix_UB_32      -0.0022093000
_diffrn_orient_matrix_UB_33      -0.0031553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                3877
_reflns_number_total             3975
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.068
_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)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 1.09193(15) 0.24888(13) 0.33025(6) 0.0322(3) Uani 1 1 d . . . . .
S2 S 0.70594(18) 0.18746(15) 0.37972(6) 0.0386(4) Uani 1 1 d . . . . .
O1 O 0.8194(4) 0.4502(4) 0.30608(14) 0.0251(6) Uani 1 1 d . . . . .
O2 O 0.8594(5) 0.7838(5) 0.46912(15) 0.0351(8) Uani 1 1 d . . . . .
O3 O 0.3306(5) 0.6545(5) 0.38239(17) 0.0341(8) Uani 1 1 d . . . . .
C1 C 0.3493(7) 0.4466(8) 0.2049(2) 0.0371(11) Uani 1 1 d . . . . .
H1A H 0.412630 0.342876 0.227095 0.045 Uiso 1 1 calc R U . . .
H1B H 0.267540 0.501321 0.236261 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2231(9) 0.3855(11) 0.1430(3) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.301937 0.320640 0.113249 0.070 Uiso 1 1 calc R U . . .
H2B H 0.123379 0.304366 0.156288 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1282(8) 0.5430(12) 0.1060(3) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.048515 0.499418 0.066171 0.072 Uiso 1 1 calc R U . . .
H3B H 0.041849 0.600814 0.135112 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2667(7) 0.6794(11) 0.0843(2) 0.0475(15) Uani 1 1 d . . . . .
C5 C 0.4040(6) 0.7333(8) 0.1463(2) 0.0325(10) Uani 1 1 d . . . . .
H5 H 0.318867 0.790855 0.176634 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5477(8) 0.8768(8) 0.1323(2) 0.0397(12) Uani 1 1 d . . . . .
H6A H 0.642254 0.827182 0.104374 0.048 Uiso 1 1 calc R U . . .
H6B H 0.479209 0.973442 0.107114 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6527(8) 0.9512(7) 0.1960(2) 0.0384(11) Uani 1 1 d . . . . .
H7A H 0.753670 1.033682 0.184840 0.046 Uiso 1 1 calc R U . . .
H7B H 0.561798 1.016937 0.221099 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7416(6) 0.8026(6) 0.23834(19) 0.0249(8) Uani 1 1 d . . . . .
C9 C 0.5922(5) 0.6691(6) 0.25479(18) 0.0204(7) Uani 1 1 d . . . . .
H9 H 0.485780 0.743120 0.268937 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5027(6) 0.5794(6) 0.18872(19) 0.0234(8) Uani 1 1 d . . . . .
C11 C 0.6587(6) 0.4817(7) 0.1549(2) 0.0322(10) Uani 1 1 d . . . . .
H11A H 0.740651 0.567600 0.135345 0.048 Uiso 1 1 calc R U . . .
H11B H 0.598454 0.404732 0.119962 0.048 Uiso 1 1 calc R U . . .
H11C H 0.736209 0.410762 0.188022 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6445(6) 0.5473(6) 0.31430(19) 0.0217(8) Uani 1 1 d . . . . .
H12 H 0.538405 0.460229 0.316210 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6662(6) 0.6477(5) 0.37919(19) 0.0219(8) Uani 1 1 d . . . . .
C14 C 0.8372(6) 0.6905(6) 0.4110(2) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.948996 0.653898 0.392065 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4904(6) 0.6961(6) 0.40815(19) 0.0258(9) Uani 1 1 d . . . . .
C16 C 0.5245(8) 0.7955(7) 0.4694(2) 0.0341(11) Uani 1 1 d . . . . .
H16 H 0.418656 0.833073 0.491532 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7005(8) 0.8352(7) 0.4952(2) 0.0368(11) Uani 1 1 d . . . . .
H17 H 0.714762 0.904254 0.534553 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8545(6) 0.2997(5) 0.3391(2) 0.0238(8) Uani 1 1 d . . . . .
C19 C 1.1336(8) 0.0518(7) 0.3775(3) 0.0382(11) Uani 1 1 d . . . . .
H19A H 1.045680 -0.040244 0.359142 0.057 Uiso 1 1 calc R U . . .
H19B H 1.112250 0.074216 0.423839 0.057 Uiso 1 1 calc R U . . .
H19C H 1.265923 0.012975 0.375311 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1482(11) 0.8419(15) 0.0597(3) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.088208 0.893678 0.096784 0.110 Uiso 1 1 calc R U . . .
H20B H 0.048867 0.806273 0.024675 0.110 Uiso 1 1 calc R U . . .
H20C H 0.232380 0.929066 0.041865 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3684(9) 0.6091(13) 0.0256(3) 0.0588(19) Uani 1 1 d . . . . .
H21A H 0.463623 0.695166 0.014045 0.088 Uiso 1 1 calc R U . . .
H21B H 0.274044 0.589941 -0.012894 0.088 Uiso 1 1 calc R U . . .
H21C H 0.432249 0.497575 0.038215 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9300(7) 0.7925(7) 0.2524(2) 0.0306(10) Uani 1 1 d . . . . .
H22A H 1.022(7) 0.875(8) 0.240(3) 0.024(13) Uiso 1 1 d . . . . .
H22B H 0.996(9) 0.685(10) 0.277(3) 0.043(17) 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
S1 C18 1.739(4) . ?
S1 C19 1.784(5) . ?
S2 C18 1.633(4) . ?
O1 C12 1.457(5) . ?
O1 C18 1.334(5) . ?
O2 C14 1.367(5) . ?
O2 C17 1.340(6) . ?
O3 C15 1.230(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(7) . ?
C1 C10 1.535(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(11) . ?
C4 C5 1.556(6) . ?
C4 C20 1.543(11) . ?
C4 C21 1.543(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.531(8) . ?
C5 C10 1.569(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(6) . ?
C8 C9 1.520(6) . ?
C8 C22 1.328(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.573(5) . ?
C9 C12 1.532(5) . ?
C10 C11 1.540(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.512(6) . ?
C13 C14 1.343(6) . ?
C13 C15 1.467(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.450(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.326(8) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.95(6) . ?
C22 H22B 1.04(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C19 103.8(2) . . ?
C18 O1 C12 119.5(3) . . ?
C17 O2 C14 117.5(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 C10 112.8(4) . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.5(6) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.6(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 C20 107.4(6) . . ?
C3 C4 C21 110.4(6) . . ?
C20 C4 C5 108.6(6) . . ?
C20 C4 C21 107.7(5) . . ?
C21 C4 C5 114.4(4) . . ?
C4 C5 H5 104.4 . . ?
C4 C5 C10 116.6(5) . . ?
C6 C5 C4 113.9(4) . . ?
C6 C5 H5 104.4 . . ?
C6 C5 C10 111.6(4) . . ?
C10 C5 H5 104.4 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.3(4) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 C6 109.7(4) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 C9 111.5(4) . . ?
C22 C8 C7 120.6(4) . . ?
C22 C8 C9 127.6(4) . . ?
C8 C9 H9 103.9 . . ?
C8 C9 C10 109.1(3) . . ?
C8 C9 C12 117.3(3) . . ?
C10 C9 H9 103.9 . . ?
C12 C9 H9 103.9 . . ?
C12 C9 C10 116.7(4) . . ?
C1 C10 C5 109.0(4) . . ?
C1 C10 C9 109.4(3) . . ?
C1 C10 C11 109.0(4) . . ?
C5 C10 C9 104.9(4) . . ?
C11 C10 C5 114.3(3) . . ?
C11 C10 C9 110.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C9 110.7(3) . . ?
O1 C12 H12 108.0 . . ?
O1 C12 C13 110.0(3) . . ?
C9 C12 H12 108.0 . . ?
C13 C12 C9 111.9(3) . . ?
C13 C12 H12 108.0 . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 C15 119.7(4) . . ?
C15 C13 C12 117.3(4) . . ?
O2 C14 H14 118.1 . . ?
C13 C14 O2 123.7(4) . . ?
C13 C14 H14 118.1 . . ?
O3 C15 C13 122.4(4) . . ?
O3 C15 C16 124.1(4) . . ?
C16 C15 C13 113.5(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
O2 C17 H17 118.0 . . ?
C16 C17 O2 124.0(4) . . ?
C16 C17 H17 118.0 . . ?
S2 C18 S1 127.2(3) . . ?
O1 C18 S1 105.6(3) . . ?
O1 C18 S2 127.1(3) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 H22A 126(3) . . ?
C8 C22 H22B 122(4) . . ?
H22A C22 H22B 111(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 C12 C13 C14 21.7(6) . . . . ?
O1 C12 C13 C15 -157.2(3) . . . . ?
O3 C15 C16 C17 179.3(5) . . . . ?
C1 C2 C3 C4 57.9(6) . . . . ?
C2 C1 C10 C5 52.3(6) . . . . ?
C2 C1 C10 C9 166.5(5) . . . . ?
C2 C1 C10 C11 -73.0(6) . . . . ?
C2 C3 C4 C5 -52.9(7) . . . . ?
C2 C3 C4 C20 -170.0(5) . . . . ?
C2 C3 C4 C21 72.9(6) . . . . ?
C3 C4 C5 C6 -177.7(5) . . . . ?
C3 C4 C5 C10 50.1(6) . . . . ?
C4 C5 C6 C7 168.9(5) . . . . ?
C4 C5 C10 C1 -50.5(4) . . . . ?
C4 C5 C10 C9 -167.6(3) . . . . ?
C4 C5 C10 C11 71.6(5) . . . . ?
C5 C6 C7 C8 53.2(6) . . . . ?
C6 C5 C10 C1 176.3(4) . . . . ?
C6 C5 C10 C9 59.1(4) . . . . ?
C6 C5 C10 C11 -61.6(5) . . . . ?
C6 C7 C8 C9 -57.5(5) . . . . ?
C6 C7 C8 C22 117.4(5) . . . . ?
C7 C8 C9 C10 64.1(4) . . . . ?
C7 C8 C9 C12 -160.4(4) . . . . ?
C8 C9 C10 C1 -179.1(4) . . . . ?
C8 C9 C10 C5 -62.3(4) . . . . ?
C8 C9 C10 C11 61.2(5) . . . . ?
C8 C9 C12 O1 -56.5(5) . . . . ?
C8 C9 C12 C13 66.6(4) . . . . ?
C9 C12 C13 C14 -101.7(5) . . . . ?
C9 C12 C13 C15 79.3(4) . . . . ?
C10 C1 C2 C3 -56.8(6) . . . . ?
C10 C5 C6 C7 -56.6(6) . . . . ?
C10 C9 C12 O1 75.7(4) . . . . ?
C10 C9 C12 C13 -161.2(3) . . . . ?
C12 O1 C18 S1 -168.1(3) . . . . ?
C12 O1 C18 S2 11.6(5) . . . . ?
C12 C9 C10 C1 45.1(5) . . . . ?
C12 C9 C10 C5 161.8(3) . . . . ?
C12 C9 C10 C11 -74.7(4) . . . . ?
C12 C13 C14 O2 178.8(4) . . . . ?
C12 C13 C15 O3 1.7(6) . . . . ?
C12 C13 C15 C16 -178.6(4) . . . . ?
C13 C15 C16 C17 -0.3(6) . . . . ?
C14 O2 C17 C16 2.6(7) . . . . ?
C14 C13 C15 O3 -177.2(4) . . . . ?
C14 C13 C15 C16 2.4(6) . . . . ?
C15 C13 C14 O2 -2.3(7) . . . . ?
C15 C16 C17 O2 -2.2(8) . . . . ?
C17 O2 C14 C13 -0.2(6) . . . . ?
C18 O1 C12 C9 -157.7(3) . . . . ?
C18 O1 C12 C13 78.1(4) . . . . ?
C19 S1 C18 S2 -1.6(4) . . . . ?
C19 S1 C18 O1 178.1(3) . . . . ?
C20 C4 C5 C6 -61.4(6) . . . . ?
C20 C4 C5 C10 166.4(5) . . . . ?
C21 C4 C5 C6 59.0(8) . . . . ?
C21 C4 C5 C10 -73.2(7) . . . . ?
C22 C8 C9 C10 -110.3(5) . . . . ?
C22 C8 C9 C12 25.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.336
_oxdiff_exptl_absorpt_empirical_full_min 0.499
####################################################################### 
# 
# 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_ljt_51
_database_code_depnum_ccdc_archive 'CCDC 2464864'
loop_
_audit_author_name
_audit_author_address
'Yajian Hu'
;Jinan University
China
;
_audit_update_record             
;
2025-06-17 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-06-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 O2'
_chemical_formula_sum            'C21 H30 O2'
_chemical_formula_weight         314.45
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.53830(10)
_cell_length_b                   10.13360(10)
_cell_length_c                   24.0107(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1834.18(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.8900
_cell_measurement_theta_min      3.6380
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.066
_diffrn_reflns_theta_min         3.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -40.73  41.00-164.00   99
  2  ω   -115.00 -16.00   1.00    1.00    --  -40.73 -38.00-150.00   99
  3  ω   -114.00 -58.00   1.00    1.00    --  -40.73-149.00 176.00   56
  4  ω     95.00 178.00   1.00    1.30    --  108.20 123.00  60.00   83
  5  ω     26.00 109.00   1.00    1.30    --  108.20 -94.00  60.00   83
  6  ω     26.00 109.00   1.00    1.30    --  108.20 -94.00  90.00   83
  7  ω     35.00 134.00   1.00    1.30    --  108.20 -45.00  60.00   99
  8  ω     26.00 109.00   1.00    1.30    --  108.20 -94.00   0.00   83
  9  ω     26.00 109.00   1.00    1.30    --  108.20 -94.00-180.00   83
 10  ω     32.00 136.00   1.00    1.30    --  108.20 -30.00 150.00  104
 11  ω   -113.00 -13.00   1.00    1.00    --  -40.73 -57.00 -30.00  100
 12  ω   -113.00 -42.00   1.00    1.00    --  -40.73 -57.00  60.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0504128000
_diffrn_orient_matrix_UB_12      0.0384541000
_diffrn_orient_matrix_UB_13      0.0600409000
_diffrn_orient_matrix_UB_21      -0.0915592000
_diffrn_orient_matrix_UB_22      -0.1256072000
_diffrn_orient_matrix_UB_23      0.0219531000
_diffrn_orient_matrix_UB_31      0.1754955000
_diffrn_orient_matrix_UB_32      -0.0765438000
_diffrn_orient_matrix_UB_33      -0.0057827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3426
_reflns_number_total             3671
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.027
_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)+(0.0798P)²+0.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,
 H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.7275(2) 0.78581(15) 0.75738(8) 0.0453(4) Uani 1 1 d . . . . .
O2 O 0.8048(2) 1.16394(16) 0.70701(8) 0.0467(4) Uani 1 1 d . . . . .
C1 C 0.4795(3) 0.5345(2) 0.62224(10) 0.0334(5) Uani 1 1 d . . . . .
H1A H 0.592060 0.584710 0.620813 0.040 Uiso 1 1 calc R U . . .
H1B H 0.453578 0.515003 0.661812 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5033(3) 0.4048(2) 0.59091(12) 0.0417(5) Uani 1 1 d . . . . .
H2A H 0.538976 0.423570 0.552022 0.050 Uiso 1 1 calc R U . . .
H2B H 0.599208 0.352926 0.608634 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3333(3) 0.3247(2) 0.59093(12) 0.0412(6) Uani 1 1 d . . . . .
H3A H 0.306508 0.297464 0.629630 0.049 Uiso 1 1 calc R U . . .
H3B H 0.352331 0.243572 0.568747 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1720(3) 0.39873(19) 0.56730(10) 0.0339(5) Uani 1 1 d . . . . .
C5 C 0.1578(2) 0.53511(18) 0.59659(8) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.132525 0.513526 0.636444 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0030(3) 0.6156(2) 0.57754(9) 0.0314(4) Uani 1 1 d . . . . .
H6A H 0.015542 0.644781 0.538614 0.038 Uiso 1 1 calc R U . . .
H6B H -0.109947 0.559012 0.578415 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0333(3) 0.7363(2) 0.61442(10) 0.0351(5) Uani 1 1 d . . . . .
H7A H -0.129969 0.790839 0.598677 0.042 Uiso 1 1 calc R U . . .
H7B H -0.069406 0.707470 0.652152 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1335(3) 0.81673(19) 0.61815(9) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.2917(2) 0.73947(18) 0.63904(8) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.254720 0.699429 0.675299 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3297(2) 0.62082(17) 0.59850(8) 0.0240(4) Uani 1 1 d . . . . .
C11 C 0.3866(3) 0.6771(2) 0.54185(9) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.425384 0.604947 0.517555 0.054 Uiso 1 1 calc R U . . .
H11B H 0.484617 0.739345 0.547204 0.054 Uiso 1 1 calc R U . . .
H11C H 0.286084 0.722931 0.524637 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4558(3) 0.8240(2) 0.65165(9) 0.0325(5) Uani 1 1 d . . . . .
H12A H 0.482202 0.879266 0.618657 0.039 Uiso 1 1 calc R U . . .
H12B H 0.558463 0.764746 0.657622 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4367(3) 0.9146(2) 0.70273(9) 0.0318(4) Uani 1 1 d . . . . .
H13A H 0.346457 0.983307 0.695267 0.038 Uiso 1 1 calc R U . . .
H13B H 0.397437 0.862356 0.735328 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6124(3) 0.97803(19) 0.71483(9) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.7529(3) 0.8996(2) 0.74043(9) 0.0320(4) Uani 1 1 d . . . . .
C16 C 0.9218(3) 0.9670(2) 0.74436(10) 0.0390(5) Uani 1 1 d . . . . .
H16 H 1.021582 0.921471 0.759048 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9398(3) 1.0914(2) 0.72779(10) 0.0423(6) Uani 1 1 d . . . . .
H17 H 1.053465 1.131306 0.730688 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6454(3) 1.1034(2) 0.70088(10) 0.0385(5) Uani 1 1 d . . . . .
H18 H 0.550766 1.153596 0.685601 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0069(3) 0.3160(2) 0.58147(14) 0.0499(7) Uani 1 1 d . . . . .
H19A H -0.012101 0.316633 0.621848 0.075 Uiso 1 1 calc R U . . .
H19B H 0.024586 0.225046 0.568787 0.075 Uiso 1 1 calc R U . . .
H19C H -0.097048 0.353700 0.562803 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1832(4) 0.4062(3) 0.50345(11) 0.0487(6) Uani 1 1 d . . . . .
H20A H 0.089223 0.464055 0.489383 0.073 Uiso 1 1 calc R U . . .
H20B H 0.168459 0.317597 0.487717 0.073 Uiso 1 1 calc R U . . .
H20C H 0.299109 0.441546 0.492539 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1375(4) 0.9415(2) 0.60118(12) 0.0479(6) Uani 1 1 d . . . . .
H21A H 0.246(4) 0.992(3) 0.5982(10) 0.035(6) Uiso 1 1 d . . . . .
H21B H 0.031(4) 0.987(3) 0.5862(12) 0.051(8) 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 C15 1.237(3) . ?
O2 C17 1.351(3) . ?
O2 C18 1.357(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(3) . ?
C1 C10 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(3) . ?
C4 C5 1.554(3) . ?
C4 C19 1.539(3) . ?
C4 C20 1.537(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.531(2) . ?
C5 C10 1.561(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(3) . ?
C8 C9 1.512(3) . ?
C8 C21 1.329(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.573(2) . ?
C9 C12 1.535(3) . ?
C10 C11 1.536(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.538(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.501(3) . ?
C14 C15 1.460(3) . ?
C14 C18 1.337(3) . ?
C15 C16 1.449(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.328(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.97(3) . ?
C21 H21B 1.00(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O2 C18 117.45(18) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C2 C1 C10 113.20(18) . . ?
C10 C1 H1A 108.9 . . ?
C10 C1 H1B 108.9 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.19(17) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.99(18) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 C5 108.76(17) . . ?
C3 C4 C19 106.99(18) . . ?
C3 C4 C20 110.41(19) . . ?
C19 C4 C5 109.17(17) . . ?
C20 C4 C5 114.30(18) . . ?
C20 C4 C19 106.9(2) . . ?
C4 C5 H5 104.6 . . ?
C4 C5 C10 116.80(15) . . ?
C6 C5 C4 113.17(16) . . ?
C6 C5 H5 104.6 . . ?
C6 C5 C10 111.67(15) . . ?
C10 C5 H5 104.6 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.84(17) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.13(17) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 C9 113.51(16) . . ?
C21 C8 C7 121.2(2) . . ?
C21 C8 C9 125.2(2) . . ?
C8 C9 H9 106.2 . . ?
C8 C9 C10 109.51(15) . . ?
C8 C9 C12 114.33(16) . . ?
C10 C9 H9 106.2 . . ?
C12 C9 H9 106.2 . . ?
C12 C9 C10 113.68(15) . . ?
C1 C10 C5 107.70(14) . . ?
C1 C10 C9 109.81(16) . . ?
C5 C10 C9 107.00(14) . . ?
C11 C10 C1 109.53(17) . . ?
C11 C10 C5 114.36(17) . . ?
C11 C10 C9 108.36(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.6 . . ?
C9 C12 H12B 108.6 . . ?
C9 C12 C13 114.48(16) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 109.10(16) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C15 C14 C13 119.23(17) . . ?
C18 C14 C13 121.55(19) . . ?
C18 C14 C15 119.17(19) . . ?
O1 C15 C14 122.25(18) . . ?
O1 C15 C16 123.63(19) . . ?
C16 C15 C14 114.11(18) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
O2 C17 H17 118.3 . . ?
C16 C17 O2 123.4(2) . . ?
C16 C17 H17 118.3 . . ?
O2 C18 H18 117.7 . . ?
C14 C18 O2 124.6(2) . . ?
C14 C18 H18 117.7 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 122.9(16) . . ?
C8 C21 H21B 122.2(17) . . ?
H21A C21 H21B 114(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 C15 C16 C17 -176.9(2) . . . . ?
C1 C2 C3 C4 55.8(3) . . . . ?
C2 C1 C10 C5 53.9(2) . . . . ?
C2 C1 C10 C9 170.07(16) . . . . ?
C2 C1 C10 C11 -71.0(2) . . . . ?
C2 C3 C4 C5 -50.7(3) . . . . ?
C2 C3 C4 C19 -168.5(2) . . . . ?
C2 C3 C4 C20 75.5(3) . . . . ?
C3 C4 C5 C6 -178.00(17) . . . . ?
C3 C4 C5 C10 50.2(2) . . . . ?
C4 C5 C6 C7 169.23(17) . . . . ?
C4 C5 C10 C1 -51.8(2) . . . . ?
C4 C5 C10 C9 -169.82(16) . . . . ?
C4 C5 C10 C11 70.2(2) . . . . ?
C5 C6 C7 C8 53.4(2) . . . . ?
C6 C5 C10 C1 175.73(16) . . . . ?
C6 C5 C10 C9 57.7(2) . . . . ?
C6 C5 C10 C11 -62.3(2) . . . . ?
C6 C7 C8 C9 -56.3(2) . . . . ?
C6 C7 C8 C21 120.1(2) . . . . ?
C7 C8 C9 C10 60.0(2) . . . . ?
C7 C8 C9 C12 -171.15(17) . . . . ?
C8 C9 C10 C1 -174.90(15) . . . . ?
C8 C9 C10 C5 -58.28(19) . . . . ?
C8 C9 C10 C11 65.5(2) . . . . ?
C8 C9 C12 C13 69.6(2) . . . . ?
C9 C12 C13 C14 172.73(17) . . . . ?
C10 C1 C2 C3 -57.7(3) . . . . ?
C10 C5 C6 C7 -56.5(2) . . . . ?
C10 C9 C12 C13 -163.62(17) . . . . ?
C12 C9 C10 C1 55.8(2) . . . . ?
C12 C9 C10 C5 172.47(16) . . . . ?
C12 C9 C10 C11 -63.7(2) . . . . ?
C12 C13 C14 C15 -74.8(2) . . . . ?
C12 C13 C14 C18 102.8(2) . . . . ?
C13 C14 C15 O1 -6.9(3) . . . . ?
C13 C14 C15 C16 173.45(18) . . . . ?
C13 C14 C18 O2 -175.2(2) . . . . ?
C14 C15 C16 C17 2.7(3) . . . . ?
C15 C14 C18 O2 2.4(3) . . . . ?
C15 C16 C17 O2 0.8(4) . . . . ?
C17 O2 C18 C14 1.2(3) . . . . ?
C18 O2 C17 C16 -2.9(3) . . . . ?
C18 C14 C15 O1 175.5(2) . . . . ?
C18 C14 C15 C16 -4.1(3) . . . . ?
C19 C4 C5 C6 -61.6(2) . . . . ?
C19 C4 C5 C10 166.64(19) . . . . ?
C20 C4 C5 C6 58.1(2) . . . . ?
C20 C4 C5 C10 -73.7(2) . . . . ?
C21 C8 C9 C10 -116.3(2) . . . . ?
C21 C8 C9 C12 12.6(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_ljt-otten
_database_code_depnum_ccdc_archive 'CCDC 2464863'
loop_
_audit_author_name
_audit_author_address
'Yajian Hu'
;Jinan University
China
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 O2'
_chemical_formula_sum            'C20 H28 O2'
_chemical_formula_weight         300.42
_chemical_absolute_configuration ad
_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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.3288(3)
_cell_length_b                   7.2917(4)
_cell_length_c                   20.5591(8)
_cell_angle_alpha                91.255(4)
_cell_angle_beta                 97.617(4)
_cell_angle_gamma                114.449(5)
_cell_volume                     852.96(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2320
_cell_measurement_theta_min      4.3280
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11232
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.652
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.720
_reflns_number_gt                5283
_reflns_number_total             5791
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.583
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0683
_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)+(0.1164P)²+0.7019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00Q), C00J(H00J), C00M(H00Z), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00F(H00D,H00E), C00L(H00W,H00X), C00Q(H00F,H00G), C00T(H00H,
 H00I), C00U(H1,HB), C00Z(H2,HC), C010(H01K,H01L), C011(H01M,H01N), C013(H01D,
 H01E), C014(H01F,H01G), C015(H01O,H01P)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00C(H00C), C00E(H00R), C00N(H00N), C00V(H00V)
2.d X=CH2 refined with riding coordinates:
 C00X(H00O,H00P), C018(H01T,H01U)
2.e Idealised Me refined as rotating group:
 C00K(H00S,H00T,H00U), C00S(H00,H,HA), C00W(H00K,H00L,H00M), C012(H01A,H01B,
 H01C), C016(H01H,H01I,H01J), C017(H01Q,H01R,H01S)
;
_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
O001 O -0.1029(7) 0.2292(7) 0.5111(2) 0.0488(11) Uani 1 1 d . . . . .
O002 O 0.5638(7) 0.7191(7) 0.4961(2) 0.0449(10) Uani 1 1 d . . . . .
O003 O 1.1339(7) 0.7515(7) 0.6215(2) 0.0427(10) Uani 1 1 d . . . . .
O004 O 0.3505(7) 0.2547(7) 0.3858(2) 0.0437(10) Uani 1 1 d . . . . .
C005 C 0.9604(9) 0.7425(8) 0.5836(3) 0.0308(11) Uani 1 1 d . . . . .
C006 C 1.2808(9) 1.2153(8) 0.8945(3) 0.0318(11) Uani 1 1 d . . . . .
C007 C 0.9361(10) 0.7111(9) 0.5131(3) 0.0381(13) Uani 1 1 d . . . . .
H007 H 1.055747 0.697060 0.494749 0.046 Uiso 1 1 calc R U . . .
C008 C 0.7465(11) 0.7015(9) 0.4736(3) 0.0412(13) Uani 1 1 d . . . . .
H008 H 0.739432 0.681895 0.428373 0.049 Uiso 1 1 calc R U . . .
C009 C 0.0257(10) 0.1969(9) 0.1927(3) 0.0358(12) Uani 1 1 d . . . . .
H00A H 0.024822 0.324205 0.207026 0.043 Uiso 1 1 calc R U . . .
H00B H 0.168324 0.192745 0.215112 0.043 Uiso 1 1 calc R U . . .
C00A C -0.1881(8) 0.0218(8) 0.2125(2) 0.0268(10) Uani 1 1 d . . . . .
C00B C 1.1923(9) 1.1902(8) 0.8190(3) 0.0285(10) Uani 1 1 d . . . . .
H00Q H 1.317507 1.176918 0.798749 0.034 Uiso 1 1 calc R U . . .
C00C C 0.1101(11) 0.2392(10) 0.5325(3) 0.0442(14) Uani 1 1 d . . . . .
H00C H 0.153600 0.242959 0.577712 0.053 Uiso 1 1 calc R U . . .
C00D C -0.1864(10) -0.1998(8) 0.1086(3) 0.0317(11) Uani 1 1 d . . . . .
C00E C 0.5790(10) 0.7473(10) 0.5623(3) 0.0411(14) Uani 1 1 d . . . . .
H00R H 0.452843 0.757708 0.578024 0.049 Uiso 1 1 calc R U . . .
C00F C 0.0225(10) -0.0101(10) 0.0931(3) 0.0370(12) Uani 1 1 d . . . . .
H00D H 0.167383 -0.016962 0.112165 0.044 Uiso 1 1 calc R U . . .
H00E H 0.018036 -0.011825 0.045721 0.044 Uiso 1 1 calc R U . . .
C00G C 0.9675(9) 0.9956(8) 0.7920(3) 0.0288(11) Uani 1 1 d . . . . .
C00H C 0.2085(9) 0.2407(8) 0.4228(3) 0.0340(12) Uani 1 1 d . . . . .
C00I C -0.3636(10) -0.1641(9) 0.3068(3) 0.0337(11) Uani 1 1 d . . . . .
C00J C -0.1948(8) -0.1807(8) 0.1836(2) 0.0268(10) Uani 1 1 d . . . . .
H00J H -0.048573 -0.183728 0.205028 0.032 Uiso 1 1 calc R U . . .
C00K C 1.1308(11) 1.2711(10) 0.9372(3) 0.0399(13) Uani 1 1 d . . . . .
H00S H 1.116170 1.389992 0.922534 0.060 Uiso 1 1 calc R U . . .
H00T H 1.204843 1.296867 0.982354 0.060 Uiso 1 1 calc R U . . .
H00U H 0.977639 1.161208 0.933302 0.060 Uiso 1 1 calc R U . . .
C00L C 1.0750(11) 0.8305(9) 0.8919(3) 0.0409(13) Uani 1 1 d . . . . .
H00W H 0.947140 0.831931 0.912947 0.049 Uiso 1 1 calc R U . . .
H00X H 1.101076 0.713404 0.904713 0.049 Uiso 1 1 calc R U . . .
C00M C 0.9436(8) 0.9867(8) 0.7150(3) 0.0296(11) Uani 1 1 d . . . . .
H00Z H 1.094315 0.997412 0.704234 0.036 Uiso 1 1 calc R U . . .
C00N C 0.2639(10) 0.2441(10) 0.4943(3) 0.0402(13) Uani 1 1 d . . . . .
H00N H 0.408838 0.249706 0.512938 0.048 Uiso 1 1 calc R U . . .
C00O C 0.9183(10) 1.1740(9) 0.6924(3) 0.0357(12) Uani 1 1 d . . . . .
C00P C 0.7602(9) 0.7614(8) 0.6066(3) 0.0328(11) Uani 1 1 d . . . . .
C00Q C 0.0269(11) 0.1874(9) 0.1181(3) 0.0409(13) Uani 1 1 d . . . . .
H00F H -0.109112 0.202627 0.095743 0.049 Uiso 1 1 calc R U . . .
H00G H 0.166618 0.298259 0.108154 0.049 Uiso 1 1 calc R U . . .
C00R C -0.0264(9) 0.2248(8) 0.4000(3) 0.0326(11) Uani 1 1 d . . . . .
C00S C 1.5313(11) 1.3826(10) 0.9086(3) 0.0446(14) Uani 1 1 d . . . . .
H00 H 1.625610 1.358012 0.879644 0.067 Uiso 1 1 calc R U . . .
H H 1.597594 1.383452 0.953499 0.067 Uiso 1 1 calc R U . . .
HA H 1.527663 1.511009 0.901621 0.067 Uiso 1 1 calc R U . . .
C00T C -0.3900(11) -0.3651(8) 0.2059(3) 0.0371(12) Uani 1 1 d . . . . .
H00H H -0.541326 -0.368913 0.187629 0.045 Uiso 1 1 calc R U . . .
H00I H -0.382769 -0.487048 0.188762 0.045 Uiso 1 1 calc R U . . .
C00U C 0.7545(9) 0.7853(9) 0.6793(3) 0.0343(12) Uani 1 1 d . . . . .
H1 H 0.774985 0.674254 0.699986 0.041 Uiso 1 1 calc R U . . .
HB H 0.600742 0.775658 0.685216 0.041 Uiso 1 1 calc R U . . .
C00V C -0.1638(10) 0.2228(10) 0.4447(3) 0.0411(14) Uani 1 1 d . . . . .
H00V H -0.311668 0.216602 0.429166 0.049 Uiso 1 1 calc R U . . .
C00W C -0.4115(10) 0.0503(10) 0.1900(3) 0.0378(13) Uani 1 1 d . . . . .
H00K H -0.423174 0.145628 0.220684 0.057 Uiso 1 1 calc R U . . .
H00L H -0.545800 -0.077002 0.188119 0.057 Uiso 1 1 calc R U . . .
H00M H -0.406133 0.100067 0.147163 0.057 Uiso 1 1 calc R U . . .
C00X C -0.5363(10) -0.1591(11) 0.3346(3) 0.0460(14) Uani 1 1 d . . . . .
H00O H -0.665561 -0.278558 0.338488 0.055 Uiso 1 1 calc R U . . .
H00P H -0.529531 -0.035978 0.350459 0.055 Uiso 1 1 calc R U . . .
C00Y C -0.1569(8) 0.0180(8) 0.2898(2) 0.0282(11) Uani 1 1 d . . . . .
H00Y H -0.017559 -0.007976 0.302431 0.034 Uiso 1 1 calc R U . . .
C00Z C 1.1775(11) 1.3796(8) 0.7928(3) 0.0385(13) Uani 1 1 d . . . . .
H2 H 1.323031 1.496370 0.808970 0.046 Uiso 1 1 calc R U . . .
HC H 1.051083 1.399013 0.809487 0.046 Uiso 1 1 calc R U . . .
C010 C 1.1336(12) 1.3655(9) 0.7171(3) 0.0433(14) Uani 1 1 d . . . . .
H01K H 1.110042 1.481869 0.702117 0.052 Uiso 1 1 calc R U . . .
H01L H 1.268521 1.363810 0.699946 0.052 Uiso 1 1 calc R U . . .
C011 C 1.2931(10) 1.0185(9) 0.9158(3) 0.0372(12) Uani 1 1 d . . . . .
H01M H 1.424647 1.007367 0.899481 0.045 Uiso 1 1 calc R U . . .
H01N H 1.323691 1.026979 0.963491 0.045 Uiso 1 1 calc R U . . .
C012 C -0.1379(12) -0.3829(10) 0.0925(3) 0.0446(14) Uani 1 1 d . . . . .
H01A H -0.085758 -0.372777 0.050363 0.067 Uiso 1 1 calc R U . . .
H01B H -0.279265 -0.504250 0.091149 0.067 Uiso 1 1 calc R U . . .
H01C H -0.018292 -0.386583 0.125685 0.067 Uiso 1 1 calc R U . . .
C013 C -0.1087(9) 0.2191(8) 0.3281(3) 0.0328(11) Uani 1 1 d . . . . .
H01D H 0.009484 0.329223 0.309584 0.039 Uiso 1 1 calc R U . . .
H01E H -0.251508 0.239984 0.322493 0.039 Uiso 1 1 calc R U . . .
C014 C -0.3695(11) -0.3612(9) 0.2807(3) 0.0405(13) Uani 1 1 d . . . . .
H01F H -0.502657 -0.473695 0.293037 0.049 Uiso 1 1 calc R U . . .
H01G H -0.227049 -0.373211 0.299217 0.049 Uiso 1 1 calc R U . . .
C015 C 1.0044(10) 0.8114(8) 0.8174(3) 0.0352(12) Uani 1 1 d . . . . .
H01O H 0.860126 0.690273 0.804740 0.042 Uiso 1 1 calc R U . . .
H01P H 1.125636 0.796327 0.796444 0.042 Uiso 1 1 calc R U . . .
C016 C -0.4130(11) -0.2268(10) 0.0633(3) 0.0411(13) Uani 1 1 d . . . . .
H01H H -0.431456 -0.102686 0.065205 0.062 Uiso 1 1 calc R U . . .
H01I H -0.545353 -0.332373 0.077602 0.062 Uiso 1 1 calc R U . . .
H01J H -0.403633 -0.262275 0.018884 0.062 Uiso 1 1 calc R U . . .
C017 C 0.7408(9) 0.9908(9) 0.8126(3) 0.0353(12) Uani 1 1 d . . . . .
H01Q H 0.741440 0.969847 0.858582 0.053 Uiso 1 1 calc R U . . .
H01R H 0.607477 0.882493 0.787251 0.053 Uiso 1 1 calc R U . . .
H01S H 0.731951 1.116949 0.804948 0.053 Uiso 1 1 calc R U . . .
C018 C 0.7276(13) 1.1798(10) 0.6601(3) 0.0474(15) Uani 1 1 d . . . . .
H01T H 0.723924 1.303539 0.652130 0.057 Uiso 1 1 calc R U . . .
H01U H 0.596448 1.060121 0.645334 0.057 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
O001 C00C 1.333(8) . ?
O001 C00V 1.364(7) . ?
O002 C008 1.353(8) . ?
O002 C00E 1.356(7) . ?
O003 C005 1.237(7) . ?
O004 C00H 1.228(7) . ?
C005 C007 1.439(8) . ?
C005 C00P 1.466(7) . ?
C006 C00B 1.558(7) . ?
C006 C00K 1.537(7) . ?
C006 C00S 1.532(8) . ?
C006 C011 1.538(8) . ?
C007 H007 0.9300 . ?
C007 C008 1.333(8) . ?
C008 H008 0.9300 . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00A 1.538(7) . ?
C009 C00Q 1.536(8) . ?
C00A C00J 1.561(7) . ?
C00A C00W 1.527(7) . ?
C00A C00Y 1.577(7) . ?
C00B H00Q 0.9800 . ?
C00B C00G 1.559(7) . ?
C00B C00Z 1.528(8) . ?
C00C H00C 0.9300 . ?
C00C C00N 1.320(9) . ?
C00D C00F 1.543(8) . ?
C00D C00J 1.556(7) . ?
C00D C012 1.527(8) . ?
C00D C016 1.538(7) . ?
C00E H00R 0.9300 . ?
C00E C00P 1.333(8) . ?
C00F H00D 0.9700 . ?
C00F H00E 0.9700 . ?
C00F C00Q 1.506(9) . ?
C00G C00M 1.568(7) . ?
C00G C015 1.546(7) . ?
C00G C017 1.536(7) . ?
C00H C00N 1.461(8) . ?
C00H C00R 1.454(7) . ?
C00I C00X 1.312(8) . ?
C00I C00Y 1.517(8) . ?
C00I C014 1.507(8) . ?
C00J H00J 0.9800 . ?
C00J C00T 1.531(8) . ?
C00K H00S 0.9600 . ?
C00K H00T 0.9600 . ?
C00K H00U 0.9600 . ?
C00L H00W 0.9700 . ?
C00L H00X 0.9700 . ?
C00L C011 1.500(9) . ?
C00L C015 1.525(8) . ?
C00M H00Z 0.9800 . ?
C00M C00O 1.515(8) . ?
C00M C00U 1.546(7) . ?
C00N H00N 0.9300 . ?
C00O C010 1.508(9) . ?
C00O C018 1.315(9) . ?
C00P C00U 1.509(8) . ?
C00Q H00F 0.9700 . ?
C00Q H00G 0.9700 . ?
C00R C00V 1.343(8) . ?
C00R C013 1.494(8) . ?
C00S H00 0.9600 . ?
C00S H 0.9600 . ?
C00S HA 0.9600 . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
C00T C014 1.526(8) . ?
C00U H1 0.9700 . ?
C00U HB 0.9700 . ?
C00V H00V 0.9300 . ?
C00W H00K 0.9600 . ?
C00W H00L 0.9600 . ?
C00W H00M 0.9600 . ?
C00X H00O 0.9300 . ?
C00X H00P 0.9300 . ?
C00Y H00Y 0.9800 . ?
C00Y C013 1.542(7) . ?
C00Z H2 0.9700 . ?
C00Z HC 0.9700 . ?
C00Z C010 1.539(8) . ?
C010 H01K 0.9700 . ?
C010 H01L 0.9700 . ?
C011 H01M 0.9700 . ?
C011 H01N 0.9700 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C014 H01G 0.9700 . ?
C015 H01O 0.9700 . ?
C015 H01P 0.9700 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C018 H01T 0.9300 . ?
C018 H01U 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
C00C O001 C00V 116.7(5) . . ?
C008 O002 C00E 117.1(4) . . ?
O003 C005 C007 123.1(5) . . ?
O003 C005 C00P 122.8(5) . . ?
C007 C005 C00P 114.1(4) . . ?
C00K C006 C00B 114.5(4) . . ?
C00K C006 C011 109.3(5) . . ?
C00S C006 C00B 108.8(5) . . ?
C00S C006 C00K 107.7(5) . . ?
C00S C006 C011 107.2(5) . . ?
C011 C006 C00B 109.1(4) . . ?
C005 C007 H007 119.2 . . ?
C008 C007 C005 121.6(5) . . ?
C008 C007 H007 119.2 . . ?
O002 C008 H008 118.4 . . ?
C007 C008 O002 123.1(6) . . ?
C007 C008 H008 118.4 . . ?
H00A C009 H00B 107.9 . . ?
C00A C009 H00A 109.1 . . ?
C00A C009 H00B 109.1 . . ?
C00Q C009 H00A 109.1 . . ?
C00Q C009 H00B 109.1 . . ?
C00Q C009 C00A 112.4(4) . . ?
C009 C00A C00J 108.1(4) . . ?
C009 C00A C00Y 109.8(4) . . ?
C00J C00A C00Y 106.9(4) . . ?
C00W C00A C009 110.1(5) . . ?
C00W C00A C00J 113.7(4) . . ?
C00W C00A C00Y 108.2(4) . . ?
C006 C00B H00Q 104.6 . . ?
C006 C00B C00G 116.9(4) . . ?
C00G C00B H00Q 104.6 . . ?
C00Z C00B C006 113.1(4) . . ?
C00Z C00B H00Q 104.6 . . ?
C00Z C00B C00G 111.6(4) . . ?
O001 C00C H00C 117.6 . . ?
C00N C00C O001 124.8(5) . . ?
C00N C00C H00C 117.6 . . ?
C00F C00D C00J 107.8(4) . . ?
C012 C00D C00F 107.5(5) . . ?
C012 C00D C00J 109.2(4) . . ?
C012 C00D C016 107.0(5) . . ?
C016 C00D C00F 110.0(5) . . ?
C016 C00D C00J 115.0(5) . . ?
O002 C00E H00R 117.4 . . ?
C00P C00E O002 125.2(5) . . ?
C00P C00E H00R 117.4 . . ?
C00D C00F H00D 108.6 . . ?
C00D C00F H00E 108.6 . . ?
H00D C00F H00E 107.6 . . ?
C00Q C00F C00D 114.6(5) . . ?
C00Q C00F H00D 108.6 . . ?
C00Q C00F H00E 108.6 . . ?
C00B C00G C00M 106.6(4) . . ?
C015 C00G C00B 108.0(4) . . ?
C015 C00G C00M 110.2(4) . . ?
C017 C00G C00B 114.1(4) . . ?
C017 C00G C00M 109.0(4) . . ?
C017 C00G C015 108.7(4) . . ?
O004 C00H C00N 122.6(5) . . ?
O004 C00H C00R 123.2(5) . . ?
C00R C00H C00N 114.1(5) . . ?
C00X C00I C00Y 125.9(5) . . ?
C00X C00I C014 121.2(6) . . ?
C014 C00I C00Y 112.5(5) . . ?
C00A C00J H00J 104.6 . . ?
C00D C00J C00A 116.8(4) . . ?
C00D C00J H00J 104.6 . . ?
C00T C00J C00A 111.9(4) . . ?
C00T C00J C00D 112.8(4) . . ?
C00T C00J H00J 104.6 . . ?
C006 C00K H00S 109.5 . . ?
C006 C00K H00T 109.5 . . ?
C006 C00K H00U 109.5 . . ?
H00S C00K H00T 109.5 . . ?
H00S C00K H00U 109.5 . . ?
H00T C00K H00U 109.5 . . ?
H00W C00L H00X 107.9 . . ?
C011 C00L H00W 109.1 . . ?
C011 C00L H00X 109.1 . . ?
C011 C00L C015 112.3(5) . . ?
C015 C00L H00W 109.1 . . ?
C015 C00L H00X 109.1 . . ?
C00G C00M H00Z 106.3 . . ?
C00O C00M C00G 108.5(4) . . ?
C00O C00M H00Z 106.3 . . ?
C00O C00M C00U 114.6(4) . . ?
C00U C00M C00G 114.3(4) . . ?
C00U C00M H00Z 106.3 . . ?
C00C C00N C00H 120.6(5) . . ?
C00C C00N H00N 119.7 . . ?
C00H C00N H00N 119.7 . . ?
C010 C00O C00M 112.4(5) . . ?
C018 C00O C00M 126.2(6) . . ?
C018 C00O C010 121.2(6) . . ?
C005 C00P C00U 120.4(5) . . ?
C00E C00P C005 118.8(5) . . ?
C00E C00P C00U 120.7(5) . . ?
C009 C00Q H00F 109.4 . . ?
C009 C00Q H00G 109.4 . . ?
C00F C00Q C009 111.2(5) . . ?
C00F C00Q H00F 109.4 . . ?
C00F C00Q H00G 109.4 . . ?
H00F C00Q H00G 108.0 . . ?
C00H C00R C013 120.3(5) . . ?
C00V C00R C00H 118.8(5) . . ?
C00V C00R C013 120.9(5) . . ?
C006 C00S H00 109.5 . . ?
C006 C00S H 109.5 . . ?
C006 C00S HA 109.5 . . ?
H00 C00S H 109.5 . . ?
H00 C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00J C00T H00H 109.2 . . ?
C00J C00T H00I 109.2 . . ?
H00H C00T H00I 107.9 . . ?
C014 C00T C00J 112.2(5) . . ?
C014 C00T H00H 109.2 . . ?
C014 C00T H00I 109.2 . . ?
C00M C00U H1 108.7 . . ?
C00M C00U HB 108.7 . . ?
C00P C00U C00M 114.3(5) . . ?
C00P C00U H1 108.7 . . ?
C00P C00U HB 108.7 . . ?
H1 C00U HB 107.6 . . ?
O001 C00V H00V 117.5 . . ?
C00R C00V O001 125.0(5) . . ?
C00R C00V H00V 117.5 . . ?
C00A C00W H00K 109.5 . . ?
C00A C00W H00L 109.5 . . ?
C00A C00W H00M 109.5 . . ?
H00K C00W H00L 109.5 . . ?
H00K C00W H00M 109.5 . . ?
H00L C00W H00M 109.5 . . ?
C00I C00X H00O 120.0 . . ?
C00I C00X H00P 120.0 . . ?
H00O C00X H00P 120.0 . . ?
C00A C00Y H00Y 106.2 . . ?
C00I C00Y C00A 108.1(4) . . ?
C00I C00Y H00Y 106.2 . . ?
C00I C00Y C013 114.6(4) . . ?
C013 C00Y C00A 114.8(4) . . ?
C013 C00Y H00Y 106.2 . . ?
C00B C00Z H2 109.2 . . ?
C00B C00Z HC 109.2 . . ?
C00B C00Z C010 112.1(5) . . ?
H2 C00Z HC 107.9 . . ?
C010 C00Z H2 109.2 . . ?
C010 C00Z HC 109.2 . . ?
C00O C010 C00Z 108.7(5) . . ?
C00O C010 H01K 110.0 . . ?
C00O C010 H01L 110.0 . . ?
C00Z C010 H01K 110.0 . . ?
C00Z C010 H01L 110.0 . . ?
H01K C010 H01L 108.3 . . ?
C006 C011 H01M 108.7 . . ?
C006 C011 H01N 108.7 . . ?
C00L C011 C006 114.4(5) . . ?
C00L C011 H01M 108.7 . . ?
C00L C011 H01N 108.7 . . ?
H01M C011 H01N 107.6 . . ?
C00D C012 H01A 109.5 . . ?
C00D C012 H01B 109.5 . . ?
C00D C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00R C013 C00Y 113.0(4) . . ?
C00R C013 H01D 109.0 . . ?
C00R C013 H01E 109.0 . . ?
C00Y C013 H01D 109.0 . . ?
C00Y C013 H01E 109.0 . . ?
H01D C013 H01E 107.8 . . ?
C00I C014 C00T 108.5(4) . . ?
C00I C014 H01F 110.0 . . ?
C00I C014 H01G 110.0 . . ?
C00T C014 H01F 110.0 . . ?
C00T C014 H01G 110.0 . . ?
H01F C014 H01G 108.4 . . ?
C00G C015 H01O 109.0 . . ?
C00G C015 H01P 109.0 . . ?
C00L C015 C00G 112.9(4) . . ?
C00L C015 H01O 109.0 . . ?
C00L C015 H01P 109.0 . . ?
H01O C015 H01P 107.8 . . ?
C00D C016 H01H 109.5 . . ?
C00D C016 H01I 109.5 . . ?
C00D C016 H01J 109.5 . . ?
H01H C016 H01I 109.5 . . ?
H01H C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
C00G C017 H01Q 109.5 . . ?
C00G C017 H01R 109.5 . . ?
C00G C017 H01S 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
H01Q C017 H01S 109.5 . . ?
H01R C017 H01S 109.5 . . ?
C00O C018 H01T 120.0 . . ?
C00O C018 H01U 120.0 . . ?
H01T C018 H01U 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
O001 C00C C00N C00H 0.6(10) . . . . ?
O002 C00E C00P C005 -0.9(9) . . . . ?
O002 C00E C00P C00U -177.8(6) . . . . ?
O003 C005 C007 C008 179.8(6) . . . . ?
O003 C005 C00P C00E -179.2(6) . . . . ?
O003 C005 C00P C00U -2.3(8) . . . . ?
O004 C00H C00N C00C 176.4(6) . . . . ?
O004 C00H C00R C00V -175.9(6) . . . . ?
O004 C00H C00R C013 1.8(8) . . . . ?
C005 C007 C008 O002 -0.4(10) . . . . ?
C005 C00P C00U C00M 66.6(7) . . . . ?
C006 C00B C00G C00M -169.6(4) . . . . ?
C006 C00B C00G C015 -51.2(5) . . . . ?
C006 C00B C00G C017 69.9(6) . . . . ?
C006 C00B C00Z C010 169.6(5) . . . . ?
C007 C005 C00P C00E 0.4(8) . . . . ?
C007 C005 C00P C00U 177.2(5) . . . . ?
C008 O002 C00E C00P 0.8(9) . . . . ?
C009 C00A C00J C00D -52.8(5) . . . . ?
C009 C00A C00J C00T 175.0(4) . . . . ?
C009 C00A C00Y C00I -176.6(4) . . . . ?
C009 C00A C00Y C013 54.2(5) . . . . ?
C00A C009 C00Q C00F -57.5(7) . . . . ?
C00A C00J C00T C014 -55.9(6) . . . . ?
C00A C00Y C013 C00R -166.8(4) . . . . ?
C00B C006 C011 C00L -49.4(6) . . . . ?
C00B C00G C00M C00O -60.6(5) . . . . ?
C00B C00G C00M C00U 170.2(4) . . . . ?
C00B C00G C015 C00L 53.0(6) . . . . ?
C00B C00Z C010 C00O 54.1(7) . . . . ?
C00C O001 C00V C00R 0.3(9) . . . . ?
C00D C00F C00Q C009 56.5(7) . . . . ?
C00D C00J C00T C014 170.0(4) . . . . ?
C00E O002 C008 C007 -0.1(9) . . . . ?
C00E C00P C00U C00M -116.6(6) . . . . ?
C00F C00D C00J C00A 50.6(5) . . . . ?
C00F C00D C00J C00T -177.7(4) . . . . ?
C00G C00B C00Z C010 -56.2(6) . . . . ?
C00G C00M C00O C010 63.8(6) . . . . ?
C00G C00M C00O C018 -110.3(6) . . . . ?
C00G C00M C00U C00P -169.6(4) . . . . ?
C00H C00R C00V O001 -1.8(9) . . . . ?
C00H C00R C013 C00Y 71.8(6) . . . . ?
C00I C00Y C013 C00R 67.2(6) . . . . ?
C00J C00A C00Y C00I -59.6(5) . . . . ?
C00J C00A C00Y C013 171.2(4) . . . . ?
C00J C00D C00F C00Q -51.3(6) . . . . ?
C00J C00T C014 C00I 54.9(6) . . . . ?
C00K C006 C00B C00G -73.7(6) . . . . ?
C00K C006 C00B C00Z 58.0(6) . . . . ?
C00K C006 C011 C00L 76.6(6) . . . . ?
C00M C00G C015 C00L 169.1(5) . . . . ?
C00M C00O C010 C00Z -58.9(6) . . . . ?
C00N C00H C00R C00V 2.5(8) . . . . ?
C00N C00H C00R C013 -179.8(5) . . . . ?
C00O C00M C00U C00P 64.2(6) . . . . ?
C00P C005 C007 C008 0.3(8) . . . . ?
C00Q C009 C00A C00J 53.9(6) . . . . ?
C00Q C009 C00A C00W -70.8(6) . . . . ?
C00Q C009 C00A C00Y 170.2(5) . . . . ?
C00R C00H C00N C00C -2.0(8) . . . . ?
C00S C006 C00B C00G 165.7(4) . . . . ?
C00S C006 C00B C00Z -62.6(6) . . . . ?
C00S C006 C011 C00L -167.0(5) . . . . ?
C00U C00M C00O C010 -167.1(5) . . . . ?
C00U C00M C00O C018 18.8(8) . . . . ?
C00V O001 C00C C00N 0.3(10) . . . . ?
C00V C00R C013 C00Y -110.6(6) . . . . ?
C00W C00A C00J C00D 69.8(6) . . . . ?
C00W C00A C00J C00T -62.4(6) . . . . ?
C00W C00A C00Y C00I 63.2(5) . . . . ?
C00W C00A C00Y C013 -66.0(5) . . . . ?
C00X C00I C00Y C00A -108.8(6) . . . . ?
C00X C00I C00Y C013 20.6(8) . . . . ?
C00X C00I C014 C00T 112.9(6) . . . . ?
C00Y C00A C00J C00D -171.0(4) . . . . ?
C00Y C00A C00J C00T 56.9(5) . . . . ?
C00Y C00I C014 C00T -60.3(6) . . . . ?
C00Z C00B C00G C00M 58.0(5) . . . . ?
C00Z C00B C00G C015 176.5(4) . . . . ?
C00Z C00B C00G C017 -62.5(6) . . . . ?
C011 C006 C00B C00G 49.1(6) . . . . ?
C011 C006 C00B C00Z -179.2(5) . . . . ?
C011 C00L C015 C00G -56.8(6) . . . . ?
C012 C00D C00F C00Q -168.9(5) . . . . ?
C012 C00D C00J C00A 167.1(5) . . . . ?
C012 C00D C00J C00T -61.2(6) . . . . ?
C013 C00R C00V O001 -179.5(5) . . . . ?
C014 C00I C00Y C00A 64.0(5) . . . . ?
C014 C00I C00Y C013 -166.6(4) . . . . ?
C015 C00G C00M C00O -177.6(4) . . . . ?
C015 C00G C00M C00U 53.1(6) . . . . ?
C015 C00L C011 C006 54.8(6) . . . . ?
C016 C00D C00F C00Q 74.9(6) . . . . ?
C016 C00D C00J C00A -72.5(6) . . . . ?
C016 C00D C00J C00T 59.2(6) . . . . ?
C017 C00G C00M C00O 63.1(5) . . . . ?
C017 C00G C00M C00U -66.2(5) . . . . ?
C017 C00G C015 C00L -71.4(6) . . . . ?
C018 C00O C010 C00Z 115.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
