# 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. 
# 
#######################################################################

data_lwj-1-54
_database_code_depnum_ccdc_archive 'CCDC 2175793'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT035_lwj-1-54            
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: We only need to determine the relative configuration and the crystal was cultivated with racemate.
;
# Added during the CSD deposition process: Monday 30 May 2022 01:34 PM
# end Validation Reply Form

_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H20 O3'
_chemical_formula_sum            'C13 H20 O3'
_chemical_formula_weight         224.29
_chemical_absolute_configuration ?
_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      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                   5.4722(5)
_cell_length_b                   12.8218(9)
_cell_length_c                   8.8354(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.364(10)
_cell_angle_gamma                90
_cell_volume                     597.76(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0980
_cell_measurement_theta_min      5.1990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3938
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.996
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_min         5.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  -3.00   1.00    1.00    --    0.00  82.00-150.00   36
  2  ω    -53.00 -25.00   1.00    1.00    --    0.00 -38.00  30.00   28
  3  ω     -4.00  44.00   1.00    1.00    --    0.00 -38.00  30.00   48
  4  ω     -1.00  89.00   1.00    1.00    --    0.00  82.00-150.00   90
  5  ω    158.00 184.00   1.00    1.50    --   98.20  61.00  60.00   26
  6  ω     63.00 130.00   1.00    1.50    --   98.20  61.00-180.00   67
  7  ω     68.00  94.00   1.00    1.50    --   98.20  61.00-150.00   26
  8  ω     62.00 145.00   1.00    1.50    --   98.20  61.00  60.00   83
  9  ω     66.00 135.00   1.00    1.50    --   98.20 -45.00   0.00   69
 10  ω     62.00 188.00   1.00    1.50    --   98.20  61.00  90.00  126
 11  ω     67.00 177.00   1.00    1.50    --   98.20  61.00-120.00  110
 12  ω     76.00 112.00   1.00    1.50    --   98.20  61.00  30.00   36
 13  ω    115.00 182.00   1.00    1.50    --   98.20  61.00  30.00   67
 14  ω      9.00  44.00   1.00    1.50    --   98.20 -45.00   0.00   35
 15  ω    139.00 179.00   1.00    1.50    --   98.20  61.00-180.00   40
 16  ω     98.00 178.00   1.00    1.50    --   98.20  61.00-150.00   80
 17  ω     99.00 188.00   1.00    1.50    --   98.20  61.00 120.00   89
 18  ω     66.00  92.00   1.00    1.50    --   98.20  61.00 120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0969413000
_diffrn_orient_matrix_UB_12      -0.0317545000
_diffrn_orient_matrix_UB_13      -0.1737029000
_diffrn_orient_matrix_UB_21      -0.1387443000
_diffrn_orient_matrix_UB_22      -0.0939260000
_diffrn_orient_matrix_UB_23      0.0472714000
_diffrn_orient_matrix_UB_31      -0.2382311000
_diffrn_orient_matrix_UB_32      0.0678554000
_diffrn_orient_matrix_UB_33      -0.0157817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                1924
_reflns_number_total             2081
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 803 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.106
_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)+(0.1498P)²+0.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2065
_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), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B),
 C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.2698(7) 0.4969(3) 0.1699(4) 0.0242(9) Uani 1 1 d . . . . .
O3 O 1.2016(7) 0.3842(3) 0.5649(5) 0.0291(10) Uani 1 1 d . . . . .
O2 O 0.0641(7) 0.3549(3) 0.0787(5) 0.0286(10) Uani 1 1 d . . . . .
C9 C 0.9868(10) 0.4113(4) 0.5548(6) 0.0215(11) Uani 1 1 d . . . . .
C1 C 0.2681(10) 0.3939(4) 0.1344(6) 0.0248(12) Uani 1 1 d . . . . .
C6 C 0.4895(10) 0.5670(4) 0.2289(6) 0.0249(12) Uani 1 1 d . . . . .
C10 C 0.8945(10) 0.4257(4) 0.6999(6) 0.0263(12) Uani 1 1 d . . . . .
H10A H 0.975198 0.373583 0.780230 0.032 Uiso 1 1 calc R . . . .
H10B H 0.708658 0.415566 0.673718 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5098(10) 0.3323(4) 0.1696(7) 0.0258(12) Uani 1 1 d . . . . .
H2A H 0.619442 0.360944 0.106704 0.031 Uiso 1 1 calc R . . . .
H2B H 0.469221 0.259269 0.135789 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6409(10) 0.5314(4) 0.3949(6) 0.0219(11) Uani 1 1 d . . . . .
H5 H 0.514117 0.511936 0.453383 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8070(9) 0.4340(4) 0.3934(6) 0.0226(11) Uani 1 1 d . . . . .
H4 H 0.912392 0.447692 0.318751 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6575(10) 0.3325(4) 0.3418(7) 0.0251(11) Uani 1 1 d . . . . .
H3A H 0.777259 0.273044 0.361237 0.030 Uiso 1 1 calc R . . . .
H3B H 0.537736 0.322004 0.407055 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6421(11) 0.5769(4) 0.1080(7) 0.0276(12) Uani 1 1 d . . . . .
H7A H 0.736393 0.512163 0.105694 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.761244 0.635180 0.136558 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.526788 0.589596 0.004138 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.8055(11) 0.6221(5) 0.6634(7) 0.0286(12) Uani 1 1 d . . . . .
H12A H 0.869711 0.690800 0.707834 0.034 Uiso 1 1 calc R . . . .
H12B H 0.628013 0.615805 0.669366 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8076(10) 0.6197(4) 0.4896(7) 0.0246(12) Uani 1 1 d . . . . .
H13A H 0.984212 0.610300 0.483205 0.029 Uiso 1 1 calc R . . . .
H13B H 0.746405 0.687603 0.440855 0.029 Uiso 1 1 calc R . . . .
C11 C 0.9625(11) 0.5370(5) 0.7647(7) 0.0289(12) Uani 1 1 d . . . . .
H11A H 0.937824 0.541167 0.871541 0.035 Uiso 1 1 calc R . . . .
H11B H 1.144091 0.550008 0.773461 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3501(11) 0.6690(4) 0.2336(7) 0.0285(12) Uani 1 1 d . . . . .
H8A H 0.228661 0.681076 0.131584 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.472356 0.726525 0.256874 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.259427 0.665244 0.315356 0.043 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.356(7) . ?
O1 C6 1.481(7) . ?
O3 C9 1.206(6) . ?
O2 C1 1.203(7) . ?
C9 C10 1.509(7) . ?
C9 C4 1.531(7) . ?
C1 C2 1.501(8) . ?
C6 C5 1.550(7) . ?
C6 C7 1.525(7) . ?
C6 C8 1.521(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.545(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(8) . ?
C5 H5 1.0000 . ?
C5 C4 1.547(7) . ?
C5 C13 1.552(7) . ?
C4 H4 1.0000 . ?
C4 C3 1.541(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.539(8) . ?
C12 C11 1.524(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C1 O1 C6 128.9(4) . . ?
O3 C9 C10 120.8(5) . . ?
O3 C9 C4 119.8(4) . . ?
C10 C9 C4 119.4(4) . . ?
O1 C1 C2 120.9(5) . . ?
O2 C1 O1 116.6(5) . . ?
O2 C1 C2 122.5(5) . . ?
O1 C6 C5 109.5(4) . . ?
O1 C6 C7 110.4(4) . . ?
O1 C6 C8 99.5(4) . . ?
C7 C6 C5 115.6(4) . . ?
C8 C6 C5 111.9(5) . . ?
C8 C6 C7 108.6(4) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C9 C10 C11 109.0(4) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.3(4) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C6 C5 H5 107.0 . . ?
C6 C5 C13 112.7(4) . . ?
C4 C5 C6 113.4(4) . . ?
C4 C5 H5 107.0 . . ?
C4 C5 C13 109.3(4) . . ?
C13 C5 H5 107.0 . . ?
C9 C4 C5 112.3(4) . . ?
C9 C4 H4 107.9 . . ?
C9 C4 C3 105.9(4) . . ?
C5 C4 H4 107.9 . . ?
C3 C4 C5 114.7(4) . . ?
C3 C4 H4 107.9 . . ?
C2 C3 C4 113.4(4) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.8(5) . . ?
C5 C13 H13A 108.9 . . ?
C5 C13 H13B 108.9 . . ?
C12 C13 C5 113.2(4) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 C10 113.6(5) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 58.2(6) . . . . ?
O1 C6 C5 C4 76.5(5) . . . . ?
O1 C6 C5 C13 -158.7(4) . . . . ?
O3 C9 C10 C11 85.5(6) . . . . ?
O3 C9 C4 C5 -139.1(5) . . . . ?
O3 C9 C4 C3 95.0(5) . . . . ?
O2 C1 C2 C3 -119.4(5) . . . . ?
C9 C10 C11 C12 71.3(6) . . . . ?
C9 C4 C3 C2 -167.6(4) . . . . ?
C1 O1 C6 C5 -65.1(6) . . . . ?
C1 O1 C6 C7 63.3(6) . . . . ?
C1 O1 C6 C8 177.4(5) . . . . ?
C1 C2 C3 C4 -77.8(5) . . . . ?
C6 O1 C1 O2 -175.5(4) . . . . ?
C6 O1 C1 C2 6.8(8) . . . . ?
C6 C5 C4 C9 170.5(4) . . . . ?
C6 C5 C4 C3 -68.5(6) . . . . ?
C6 C5 C13 C12 139.3(5) . . . . ?
C10 C9 C4 C5 39.4(6) . . . . ?
C10 C9 C4 C3 -86.5(5) . . . . ?
C5 C4 C3 C2 67.9(6) . . . . ?
C4 C9 C10 C11 -92.9(5) . . . . ?
C4 C5 C13 C12 -93.6(5) . . . . ?
C7 C6 C5 C4 -49.0(6) . . . . ?
C7 C6 C5 C13 75.9(6) . . . . ?
C13 C5 C4 C9 43.8(6) . . . . ?
C13 C5 C4 C3 164.9(4) . . . . ?
C13 C12 C11 C10 -53.8(7) . . . . ?
C11 C12 C13 C5 75.3(6) . . . . ?
C8 C6 C5 C4 -174.1(4) . . . . ?
C8 C6 C5 C13 -49.3(6) . . . . ?

_shelx_SHELXL_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2175794'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H24 O3'
_chemical_formula_weight         276.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.76750(10)
_cell_length_b                   23.1204(2)
_cell_length_c                   13.43730(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.6720(10)
_cell_angle_gamma                90
_cell_volume                     2999.83(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    22531
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      66.54
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14038
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.824
_diffrn_reflns_theta_max         67.484
_diffrn_reflns_theta_full        67.484
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5356
_reflns_number_gt                5045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.2013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5356
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.11412(14) 0.16370(6) 0.58561(10) 0.0260(3) Uani 1 1 d . . . . .
H1A H -0.087634 0.172691 0.520623 0.031 Uiso 1 1 calc R U . . .
H1B H -0.107712 0.122262 0.596645 0.031 Uiso 1 1 calc R U . . .
C2 C -0.25713(14) 0.18581(6) 0.59319(10) 0.0259(3) Uani 1 1 d . . . . .
H2 H -0.337727 0.168523 0.560893 0.031 Uiso 1 1 calc R U . . .
C3 C -0.25642(13) 0.23249(6) 0.65067(9) 0.0226(3) Uani 1 1 d . . . . .
C4 C -0.10954(12) 0.25088(5) 0.69066(9) 0.0183(2) Uani 1 1 d . . . . .
H4 H -0.084170 0.282452 0.648314 0.022 Uiso 1 1 calc R U . . .
C5 C -0.02420(12) 0.19719(5) 0.67131(9) 0.0189(3) Uani 1 1 d . . . . .
H5 H -0.018269 0.172989 0.731681 0.023 Uiso 1 1 calc R U . . .
C6 C 0.12298(12) 0.20796(5) 0.65340(8) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.19518(12) 0.26592(5) 0.67863(8) 0.0165(2) Uani 1 1 d . . . . .
H7 H 0.293814 0.257445 0.698536 0.020 Uiso 1 1 calc R U . . .
C8 C 0.15173(12) 0.30554(5) 0.76140(8) 0.0154(2) Uani 1 1 d . . . . .
H8 H 0.087519 0.334384 0.727397 0.019 Uiso 1 1 calc R U . . .
C9 C 0.07576(12) 0.27426(5) 0.83832(8) 0.0179(2) Uani 1 1 d . . . . .
H9A H 0.113073 0.235551 0.849825 0.021 Uiso 1 1 calc R U . . .
H9B H 0.091176 0.294932 0.901845 0.021 Uiso 1 1 calc R U . . .
C10 C -0.08056(12) 0.27062(5) 0.80049(9) 0.0195(3) Uani 1 1 d . . . . .
H10A H -0.122680 0.243614 0.842091 0.023 Uiso 1 1 calc R U . . .
H10B H -0.122231 0.308279 0.806655 0.023 Uiso 1 1 calc R U . . .
C11 C 0.28006(12) 0.33879(5) 0.81436(9) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.34850(13) 0.37726(5) 0.65135(9) 0.0201(3) Uani 1 1 d . . . . .
C14 C 0.21292(12) 0.36366(5) 0.58730(9) 0.0195(3) Uani 1 1 d . . . . .
H14A H 0.213363 0.379759 0.520687 0.023 Uiso 1 1 calc R U . . .
H14B H 0.139100 0.382377 0.616088 0.023 Uiso 1 1 calc R U . . .
C15 C 0.18193(12) 0.29889(5) 0.57727(9) 0.0190(3) Uani 1 1 d . . . . .
H15A H 0.244806 0.281605 0.536362 0.023 Uiso 1 1 calc R U . . .
H15B H 0.088528 0.293862 0.541912 0.023 Uiso 1 1 calc R U . . .
C16 C -0.37807(13) 0.26707(6) 0.67147(11) 0.0295(3) Uani 1 1 d . . . . .
H16A H -0.461258 0.251237 0.634289 0.044 Uiso 1 1 calc R U . . .
H16B H -0.367554 0.306468 0.651347 0.044 Uiso 1 1 calc R U . . .
H16C H -0.383599 0.265752 0.742163 0.044 Uiso 1 1 calc R U . . .
C17 C 0.37125(13) 0.30206(6) 0.89180(9) 0.0234(3) Uani 1 1 d . . . . .
H17A H 0.382262 0.264287 0.864411 0.035 Uiso 1 1 calc R U . . .
H17B H 0.328640 0.298669 0.951414 0.035 Uiso 1 1 calc R U . . .
H17C H 0.460336 0.320058 0.908395 0.035 Uiso 1 1 calc R U . . .
O1 O 0.18454(9) 0.17087(4) 0.61321(7) 0.0253(2) Uani 1 1 d . . . . .
O2 O 0.43741(10) 0.40516(5) 0.62010(7) 0.0345(2) Uani 1 1 d . . . . .
O3 O 0.37866(8) 0.35540(4) 0.74498(6) 0.01999(19) Uani 1 1 d . . . . .
C1A C 0.60170(14) 0.33780(6) 0.41330(10) 0.0262(3) Uani 1 1 d . . . . .
H1A1 H 0.564147 0.347965 0.473816 0.031 Uiso 1 1 calc R U . . .
H1A2 H 0.590661 0.296571 0.401375 0.031 Uiso 1 1 calc R U . . .
C2A C 0.75077(14) 0.35580(6) 0.42039(10) 0.0264(3) Uani 1 1 d . . . . .
H2A H 0.823679 0.335911 0.457946 0.032 Uiso 1 1 calc R U . . .
C3A C 0.76732(13) 0.40299(6) 0.36748(10) 0.0252(3) Uani 1 1 d . . . . .
C4A C 0.62845(13) 0.42553(5) 0.31612(9) 0.0209(3) Uani 1 1 d . . . . .
H4A H 0.598669 0.456631 0.357546 0.025 Uiso 1 1 calc R U . . .
C5A C 0.53284(13) 0.37321(5) 0.32175(9) 0.0201(3) Uani 1 1 d . . . . .
H5A H 0.538677 0.349634 0.261922 0.024 Uiso 1 1 calc R U . . .
C6A C 0.38058(13) 0.38582(5) 0.32189(9) 0.0195(3) Uani 1 1 d . . . . .
C7A C 0.31550(12) 0.44459(5) 0.29088(9) 0.0181(2) Uani 1 1 d . . . . .
H7A H 0.220779 0.436810 0.257993 0.022 Uiso 1 1 calc R U . . .
C8A C 0.38102(12) 0.48538(5) 0.22003(9) 0.0175(2) Uani 1 1 d . . . . .
H8A H 0.439200 0.512834 0.263014 0.021 Uiso 1 1 calc R U . . .
C9A C 0.47545(13) 0.45520(6) 0.15370(9) 0.0224(3) Uani 1 1 d . . . . .
H9A1 H 0.437652 0.417410 0.133911 0.027 Uiso 1 1 calc R U . . .
H9A2 H 0.477130 0.477759 0.093031 0.027 Uiso 1 1 calc R U . . .
C10A C 0.62378(13) 0.44815(6) 0.20899(10) 0.0239(3) Uani 1 1 d . . . . .
H10C H 0.673557 0.421592 0.171516 0.029 Uiso 1 1 calc R U . . .
H10D H 0.670483 0.485261 0.211250 0.029 Uiso 1 1 calc R U . . .
C11A C 0.26571(13) 0.52147(5) 0.15500(9) 0.0202(3) Uani 1 1 d . . . . .
C13A C 0.14082(13) 0.55002(5) 0.29956(10) 0.0237(3) Uani 1 1 d . . . . .
C14A C 0.26588(13) 0.54054(6) 0.37691(9) 0.0227(3) Uani 1 1 d . . . . .
H14C H 0.248796 0.556355 0.440762 0.027 Uiso 1 1 calc R U . . .
H14D H 0.343813 0.561161 0.356889 0.027 Uiso 1 1 calc R U . . .
C15A C 0.30295(13) 0.47639(6) 0.39059(9) 0.0219(3) Uani 1 1 d . . . . .
H15C H 0.232560 0.457353 0.422612 0.026 Uiso 1 1 calc R U . . .
H15D H 0.390241 0.473022 0.435411 0.026 Uiso 1 1 calc R U . . .
C16A C 0.89897(15) 0.43516(7) 0.36258(13) 0.0386(4) Uani 1 1 d . . . . .
H16D H 0.974904 0.414928 0.401145 0.058 Uiso 1 1 calc R U . . .
H16E H 0.892407 0.473310 0.389654 0.058 Uiso 1 1 calc R U . . .
H16F H 0.914097 0.437889 0.293779 0.058 Uiso 1 1 calc R U . . .
C17A C 0.19969(15) 0.48960(6) 0.06082(10) 0.0282(3) Uani 1 1 d . . . . .
H17D H 0.171404 0.451743 0.078880 0.042 Uiso 1 1 calc R U . . .
H17E H 0.265643 0.486156 0.014918 0.042 Uiso 1 1 calc R U . . .
H17F H 0.120356 0.510796 0.029224 0.042 Uiso 1 1 calc R U . . .
C18 C 0.23877(14) 0.39471(5) 0.86103(10) 0.0235(3) Uani 1 1 d . . . . .
H18A H 0.320432 0.414795 0.891577 0.035 Uiso 1 1 calc R U . . .
H18B H 0.181588 0.386110 0.911296 0.035 Uiso 1 1 calc R U . . .
H18C H 0.188185 0.418593 0.809722 0.035 Uiso 1 1 calc R U . . .
C18A C 0.32136(14) 0.58009(6) 0.12873(10) 0.0243(3) Uani 1 1 d . . . . .
H18D H 0.248587 0.601888 0.089724 0.036 Uiso 1 1 calc R U . . .
H18E H 0.395689 0.574643 0.090362 0.036 Uiso 1 1 calc R U . . .
H18F H 0.354915 0.600724 0.189520 0.036 Uiso 1 1 calc R U . . .
O1A O 0.30658(10) 0.34894(4) 0.35060(7) 0.0259(2) Uani 1 1 d . . . . .
O2A O 0.03393(11) 0.56987(5) 0.31964(8) 0.0391(3) Uani 1 1 d . . . . .
O3A O 0.14236(9) 0.53295(4) 0.20403(7) 0.0240(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5053(19) . ?
C1 C5 1.5466(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.327(2) . ?
C2 H2 0.9300 . ?
C3 C16 1.4931(19) . ?
C3 C4 1.5150(17) . ?
C4 C10 1.5298(16) . ?
C4 C5 1.5391(17) . ?
C4 H4 0.9800 . ?
C5 C6 1.5136(17) . ?
C5 H5 0.9800 . ?
C6 O1 1.2193(15) . ?
C6 C7 1.5284(16) . ?
C7 C8 1.5487(16) . ?
C7 C15 1.5490(16) . ?
C7 H7 0.9800 . ?
C8 C9 1.5405(16) . ?
C8 C11 1.5491(16) . ?
C8 H8 0.9800 . ?
C9 C10 1.5372(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O3 1.4883(14) . ?
C11 C18 1.5177(17) . ?
C11 C17 1.5225(16) . ?
C13 O2 1.2069(16) . ?
C13 O3 1.3465(15) . ?
C13 C14 1.4999(17) . ?
C14 C15 1.5297(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1A C2A 1.503(2) . ?
C1A C5A 1.5448(17) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.325(2) . ?
C2A H2A 0.9300 . ?
C3A C16A 1.495(2) . ?
C3A C4A 1.5184(17) . ?
C4A C10A 1.5259(18) . ?
C4A C5A 1.5370(17) . ?
C4A H4A 0.9800 . ?
C5A C6A 1.5158(17) . ?
C5A H5A 0.9800 . ?
C6A O1A 1.2175(15) . ?
C6A C7A 1.5312(17) . ?
C7A C8A 1.5456(16) . ?
C7A C15A 1.5492(17) . ?
C7A H7A 0.9800 . ?
C8A C9A 1.5427(17) . ?
C8A C11A 1.5593(16) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.5339(18) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A O3A 1.4817(15) . ?
C11A C17A 1.5213(17) . ?
C11A C18A 1.5215(17) . ?
C13A O2A 1.2077(16) . ?
C13A O3A 1.3451(16) . ?
C13A C14A 1.4958(18) . ?
C14A C15A 1.5312(18) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 102.01(10) . . ?
C2 C1 H1A 111.4 . . ?
C5 C1 H1A 111.4 . . ?
C2 C1 H1B 111.4 . . ?
C5 C1 H1B 111.4 . . ?
H1A C1 H1B 109.2 . . ?
C3 C2 C1 113.10(11) . . ?
C3 C2 H2 123.5 . . ?
C1 C2 H2 123.5 . . ?
C2 C3 C16 127.60(12) . . ?
C2 C3 C4 110.88(11) . . ?
C16 C3 C4 121.40(12) . . ?
C3 C4 C10 116.97(10) . . ?
C3 C4 C5 102.81(10) . . ?
C10 C4 C5 112.18(10) . . ?
C3 C4 H4 108.2 . . ?
C10 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C6 C5 C4 116.47(10) . . ?
C6 C5 C1 114.23(10) . . ?
C4 C5 C1 105.57(10) . . ?
C6 C5 H5 106.7 . . ?
C4 C5 H5 106.7 . . ?
C1 C5 H5 106.7 . . ?
O1 C6 C5 119.88(11) . . ?
O1 C6 C7 118.24(11) . . ?
C5 C6 C7 121.77(10) . . ?
C6 C7 C8 120.70(10) . . ?
C6 C7 C15 105.18(9) . . ?
C8 C7 C15 110.17(9) . . ?
C6 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C15 C7 H7 106.7 . . ?
C9 C8 C7 114.59(9) . . ?
C9 C8 C11 111.28(9) . . ?
C7 C8 C11 109.46(9) . . ?
C9 C8 H8 107.0 . . ?
C7 C8 H8 107.0 . . ?
C11 C8 H8 107.0 . . ?
C10 C9 C8 111.03(9) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C4 C10 C9 111.43(10) . . ?
C4 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C4 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O3 C11 C18 106.05(9) . . ?
O3 C11 C17 101.83(9) . . ?
C18 C11 C17 110.94(10) . . ?
O3 C11 C8 113.29(9) . . ?
C18 C11 C8 111.44(10) . . ?
C17 C11 C8 112.74(10) . . ?
O2 C13 O3 117.27(11) . . ?
O2 C13 C14 122.12(11) . . ?
O3 C13 C14 120.48(10) . . ?
C13 C14 C15 113.68(10) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C7 114.52(10) . . ?
C14 C15 H15A 108.6 . . ?
C7 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C7 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 O3 C11 127.67(9) . . ?
C2A C1A C5A 101.83(11) . . ?
C2A C1A H1A1 111.4 . . ?
C5A C1A H1A1 111.4 . . ?
C2A C1A H1A2 111.4 . . ?
C5A C1A H1A2 111.4 . . ?
H1A1 C1A H1A2 109.3 . . ?
C3A C2A C1A 112.90(12) . . ?
C3A C2A H2A 123.5 . . ?
C1A C2A H2A 123.5 . . ?
C2A C3A C16A 127.47(13) . . ?
C2A C3A C4A 110.70(12) . . ?
C16A C3A C4A 121.63(12) . . ?
C3A C4A C10A 116.36(11) . . ?
C3A C4A C5A 102.43(10) . . ?
C10A C4A C5A 112.60(10) . . ?
C3A C4A H4A 108.4 . . ?
C10A C4A H4A 108.4 . . ?
C5A C4A H4A 108.4 . . ?
C6A C5A C4A 116.89(10) . . ?
C6A C5A C1A 114.23(10) . . ?
C4A C5A C1A 105.15(10) . . ?
C6A C5A H5A 106.6 . . ?
C4A C5A H5A 106.6 . . ?
C1A C5A H5A 106.6 . . ?
O1A C6A C5A 119.68(11) . . ?
O1A C6A C7A 117.76(11) . . ?
C5A C6A C7A 122.51(10) . . ?
C6A C7A C8A 121.04(10) . . ?
C6A C7A C15A 105.64(9) . . ?
C8A C7A C15A 109.71(10) . . ?
C6A C7A H7A 106.5 . . ?
C8A C7A H7A 106.5 . . ?
C15A C7A H7A 106.5 . . ?
C9A C8A C7A 114.78(10) . . ?
C9A C8A C11A 111.25(10) . . ?
C7A C8A C11A 109.91(10) . . ?
C9A C8A H8A 106.8 . . ?
C7A C8A H8A 106.8 . . ?
C11A C8A H8A 106.8 . . ?
C10A C9A C8A 111.81(10) . . ?
C10A C9A H9A1 109.3 . . ?
C8A C9A H9A1 109.3 . . ?
C10A C9A H9A2 109.3 . . ?
C8A C9A H9A2 109.3 . . ?
H9A1 C9A H9A2 107.9 . . ?
C4A C10A C9A 112.65(10) . . ?
C4A C10A H10C 109.1 . . ?
C9A C10A H10C 109.1 . . ?
C4A C10A H10D 109.1 . . ?
C9A C10A H10D 109.1 . . ?
H10C C10A H10D 107.8 . . ?
O3A C11A C17A 100.69(10) . . ?
O3A C11A C18A 106.64(10) . . ?
C17A C11A C18A 111.09(10) . . ?
O3A C11A C8A 114.44(10) . . ?
C17A C11A C8A 112.76(10) . . ?
C18A C11A C8A 110.71(10) . . ?
O2A C13A O3A 117.33(12) . . ?
O2A C13A C14A 122.91(13) . . ?
O3A C13A C14A 119.65(11) . . ?
C13A C14A C15A 112.26(11) . . ?
C13A C14A H14C 109.2 . . ?
C15A C14A H14C 109.2 . . ?
C13A C14A H14D 109.2 . . ?
C15A C14A H14D 109.2 . . ?
H14C C14A H14D 107.9 . . ?
C14A C15A C7A 113.83(10) . . ?
C14A C15A H15C 108.8 . . ?
C7A C15A H15C 108.8 . . ?
C14A C15A H15D 108.8 . . ?
C7A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C3A C16A H16D 109.5 . . ?
C3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C11A C17A H17D 109.5 . . ?
C11A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C11A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11A C18A H18D 109.5 . . ?
C11A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C11A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A O3A C11A 127.13(10) . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_ll-4-50
_database_code_depnum_ccdc_archive 'CCDC 2175795'
loop_
_audit_author_name
_audit_author_address
'Liang Wang'
;Nankai University
China
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H24 O3'
_chemical_formula_sum            'C17 H24 O3'
_chemical_formula_weight         276.36
_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                   7.5883(4)
_cell_length_b                   10.7072(6)
_cell_length_c                   18.4766(10)
_cell_angle_alpha                83.372(5)
_cell_angle_beta                 83.439(4)
_cell_angle_gamma                78.335(5)
_cell_volume                     1453.99(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9410
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16996
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.872
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  -3.00   1.00    5.00    --    0.00 -77.00  30.00   36
  2  ω      7.00  35.00   1.00    5.00    --    0.00 -77.00  30.00   28
  3  ω    -29.00  14.00   1.00    5.00    --    0.00  57.00-120.00   43
  4  ω     45.00  89.00   1.00    5.00    --    0.00  57.00-120.00   44
  5  ω    -86.00 -30.00   1.00    5.00    --    0.00 -19.00 -90.00   56
  6  ω      2.00  53.00   1.00    5.00    --    0.00 -19.00 -90.00   51
  7  ω    -86.00 -42.00   1.00    5.00    --    0.00 -77.00  30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106706000
_diffrn_orient_matrix_UB_12      0.0647921000
_diffrn_orient_matrix_UB_13      -0.0035784000
_diffrn_orient_matrix_UB_21      0.0468326000
_diffrn_orient_matrix_UB_22      -0.0080931000
_diffrn_orient_matrix_UB_23      -0.0351376000
_diffrn_orient_matrix_UB_31      -0.0829617000
_diffrn_orient_matrix_UB_32      0.0188029000
_diffrn_orient_matrix_UB_33      -0.0161035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5498
_reflns_number_total             6471
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.020
_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)+(0.0458P)²+0.5652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1012
_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:
 C008(H008), C009(H009), C00B(H00Q), C00G(H00G), C00H(H00R), C00J(H00J),
 C00N(H00S), C00S(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00E(H00C,H00D), C00L(H00E,H00F), C00R(H00X,H00Y), C00T(H00,
 H), C00V(H0AA,HA), C00W(H00O,H00P), C00Z(H3AA,HD), C013(H01D,H01E), C014(H01I,
 H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H1AA)
2.d Idealised Me refined as rotating group:
 C00O(H00T,H00V,H00W), C00P(H00H,H00I,H00K), C00Q(H00L,H00M,H00N), C00Y(H2AA,
 HB,HC), C011(H01F,H01G,H01H), C012(H01A,H01B,H01C)
;
_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 1.07877(11) -0.12359(8) 0.42438(4) 0.01455(18) Uani 1 1 d . . . . .
O002 O 0.87343(11) 0.08428(8) 0.13760(5) 0.01581(18) Uani 1 1 d . . . . .
O003 O 0.65335(12) 0.59348(8) 0.03979(5) 0.0203(2) Uani 1 1 d . . . . .
O004 O 0.90558(12) 0.33942(8) 0.26003(5) 0.01889(19) Uani 1 1 d . . . . .
O005 O 1.37347(12) -0.15614(9) 0.41138(5) 0.0221(2) Uani 1 1 d . . . . .
O006 O 1.16686(12) 0.06145(9) 0.12107(6) 0.0260(2) Uani 1 1 d . . . . .
C007 C 0.88503(15) 0.27859(11) 0.31930(6) 0.0132(2) Uani 1 1 d . . . . .
C008 C 0.83873(15) 0.06397(10) 0.39219(6) 0.0117(2) Uani 1 1 d . . . . .
H008 H 0.8749 0.0961 0.4359 0.014 Uiso 1 1 calc R . . . .
C009 C 0.92954(15) 0.13127(10) 0.32347(6) 0.0120(2) Uani 1 1 d . . . . .
H009 H 0.8868 0.1047 0.2794 0.014 Uiso 1 1 calc R . . . .
C00A C 0.52580(16) 0.47334(11) 0.40079(7) 0.0168(2) Uani 1 1 d . . . . .
C00B C 0.62032(15) 0.27443(11) 0.13441(6) 0.0125(2) Uani 1 1 d . . . . .
H00Q H 0.6645 0.2854 0.1818 0.015 Uiso 1 1 calc R . . . .
C00C C 0.55095(15) 0.24160(11) 0.37323(7) 0.0152(2) Uani 1 1 d . . . . .
H00A H 0.4178 0.2556 0.3833 0.018 Uiso 1 1 calc R . . . .
H00B H 0.5790 0.2609 0.3200 0.018 Uiso 1 1 calc R . . . .
C00D C 0.63810(15) 0.51175(11) 0.09057(7) 0.0138(2) Uani 1 1 d . . . . .
C00E C 0.62988(15) 0.10029(11) 0.39455(7) 0.0151(2) Uani 1 1 d . . . . .
H00C H 0.5890 0.0478 0.3614 0.018 Uiso 1 1 calc R . . . .
H00D H 0.5785 0.0767 0.4448 0.018 Uiso 1 1 calc R . . . .
C00F C 0.89335(15) -0.08463(11) 0.40085(6) 0.0130(2) Uani 1 1 d . . . . .
C00G C 0.62304(15) 0.33514(11) 0.41402(7) 0.0137(2) Uani 1 1 d . . . . .
H00G H 0.6105 0.3080 0.4677 0.016 Uiso 1 1 calc R . . . .
C00H C 0.69512(15) 0.36971(11) 0.07564(6) 0.0129(2) Uani 1 1 d . . . . .
H00R H 0.6519 0.3599 0.0278 0.016 Uiso 1 1 calc R . . . .
C00I C 1.23467(16) -0.11092(11) 0.38388(7) 0.0146(2) Uani 1 1 d . . . . .
C00J C 0.82647(15) 0.34323(11) 0.38953(7) 0.0137(2) Uani 1 1 d . . . . .
H00J H 0.9039 0.2988 0.4287 0.016 Uiso 1 1 calc R . . . .
C00K C 1.02332(16) 0.11721(11) 0.10074(7) 0.0169(2) Uani 1 1 d . . . . .
C00L C 1.13843(15) 0.10338(11) 0.31454(7) 0.0147(2) Uani 1 1 d . . . . .
H00E H 1.1786 0.1539 0.2696 0.018 Uiso 1 1 calc R . . . .
H00F H 1.1813 0.1349 0.3564 0.018 Uiso 1 1 calc R . . . .
C00M C 0.68356(16) 0.13069(11) 0.12052(7) 0.0140(2) Uani 1 1 d . . . . .
C00N C 0.57449(16) 0.54645(11) 0.16810(7) 0.0152(2) Uani 1 1 d . . . . .
H00S H 0.6511 0.4899 0.2041 0.018 Uiso 1 1 calc R . . . .
C00O C 0.59030(17) 0.04532(11) 0.17870(7) 0.0183(3) Uani 1 1 d . . . . .
H00T H 0.6490 -0.0445 0.1754 0.028 Uiso 1 1 calc GR . . . .
H00V H 0.4626 0.0562 0.1704 0.028 Uiso 1 1 calc GR . . . .
H00W H 0.5998 0.0697 0.2274 0.028 Uiso 1 1 calc GR . . . .
C00P C 0.78755(16) -0.14240(11) 0.46770(7) 0.0165(2) Uani 1 1 d . . . . .
H00H H 0.8424 -0.2328 0.4783 0.025 Uiso 1 1 calc GR . . . .
H00I H 0.6619 -0.1355 0.4575 0.025 Uiso 1 1 calc GR . . . .
H00K H 0.7908 -0.0958 0.5100 0.025 Uiso 1 1 calc GR . . . .
C00Q C 0.87278(17) -0.15159(11) 0.33416(7) 0.0171(2) Uani 1 1 d . . . . .
H00L H 0.9183 -0.1048 0.2895 0.026 Uiso 1 1 calc GR . . . .
H00M H 0.7449 -0.1533 0.3319 0.026 Uiso 1 1 calc GR . . . .
H00N H 0.9420 -0.2395 0.3385 0.026 Uiso 1 1 calc GR . . . .
C00R C 0.90348(16) 0.35107(11) 0.06530(7) 0.0169(2) Uani 1 1 d . . . . .
H00X H 0.9362 0.4208 0.0295 0.020 Uiso 1 1 calc R . . . .
H00Y H 0.9460 0.3617 0.1125 0.020 Uiso 1 1 calc R . . . .
C00S C 0.37235(16) 0.53165(11) 0.18473(7) 0.0160(2) Uani 1 1 d . . . . .
H00Z H 0.3501 0.4999 0.2374 0.019 Uiso 1 1 calc R . . . .
C00T C 0.31441(16) 0.44252(11) 0.13667(7) 0.0171(2) Uani 1 1 d . . . . .
H00 H 0.1829 0.4457 0.1478 0.021 Uiso 1 1 calc R . . . .
H H 0.3350 0.4761 0.0848 0.021 Uiso 1 1 calc R . . . .
C00U C 0.64002(17) 0.55365(12) 0.38297(7) 0.0195(3) Uani 1 1 d . . . . .
H00U H 0.6021 0.6436 0.3734 0.023 Uiso 1 1 calc R . . . .
C00V C 0.41059(16) 0.30269(11) 0.14532(7) 0.0180(3) Uani 1 1 d . . . . .
H0AA H 0.3660 0.2563 0.1100 0.022 Uiso 1 1 calc R . . . .
HA H 0.3735 0.2658 0.1950 0.022 Uiso 1 1 calc R . . . .
C00W C 1.23141(16) -0.03665(11) 0.30988(7) 0.0165(2) Uani 1 1 d . . . . .
H00O H 1.1668 -0.0768 0.2780 0.020 Uiso 1 1 calc R . . . .
H00P H 1.3569 -0.0402 0.2873 0.020 Uiso 1 1 calc R . . . .
C00X C 0.38068(18) 0.75274(12) 0.16597(7) 0.0209(3) Uani 1 1 d . . . . .
H1AA H 0.3416 0.8427 0.1569 0.025 Uiso 1 1 calc R . . . .
C00Y C 0.07018(18) 0.69845(13) 0.16741(8) 0.0250(3) Uani 1 1 d . . . . .
H2AA H 0.0421 0.6623 0.1247 0.037 Uiso 1 1 calc GR . . . .
HB H 0.0277 0.7915 0.1626 0.037 Uiso 1 1 calc GR . . . .
HC H 0.0098 0.6607 0.2119 0.037 Uiso 1 1 calc GR . . . .
C00Z C 1.00786(17) 0.22309(12) 0.03953(7) 0.0192(3) Uani 1 1 d . . . . .
H3AA H 0.9455 0.1991 0.0005 0.023 Uiso 1 1 calc R . . . .
HD H 1.1305 0.2336 0.0185 0.023 Uiso 1 1 calc R . . . .
C010 C 0.27087(17) 0.66902(12) 0.17205(7) 0.0185(3) Uani 1 1 d . . . . .
C011 C 0.65457(18) 0.09715(12) 0.04500(7) 0.0195(3) Uani 1 1 d . . . . .
H01F H 0.7004 0.1576 0.0071 0.029 Uiso 1 1 calc GR . . . .
H01G H 0.5252 0.1024 0.0417 0.029 Uiso 1 1 calc GR . . . .
H01H H 0.7195 0.0099 0.0378 0.029 Uiso 1 1 calc GR . . . .
C012 C 0.32365(17) 0.50774(12) 0.41148(8) 0.0217(3) Uani 1 1 d . . . . .
H01A H 0.2719 0.4749 0.3730 0.033 Uiso 1 1 calc GR . . . .
H01B H 0.2859 0.6011 0.4090 0.033 Uiso 1 1 calc GR . . . .
H01C H 0.2810 0.4697 0.4594 0.033 Uiso 1 1 calc GR . . . .
C013 C 0.83535(17) 0.48765(11) 0.37951(7) 0.0190(3) Uani 1 1 d . . . . .
H01D H 0.8967 0.5109 0.4191 0.023 Uiso 1 1 calc R . . . .
H01E H 0.9002 0.5104 0.3317 0.023 Uiso 1 1 calc R . . . .
C014 C 0.57388(18) 0.68914(11) 0.17511(7) 0.0206(3) Uani 1 1 d . . . . .
H01I H 0.6084 0.7010 0.2236 0.025 Uiso 1 1 calc R . . . .
H01J H 0.6576 0.7235 0.1364 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00F 1.4844(14) . ?
O001 C00I 1.3480(14) . ?
O002 C00K 1.3459(14) . ?
O002 C00M 1.4834(14) . ?
O003 C00D 1.2191(14) . ?
O004 C007 1.2187(14) . ?
O005 C00I 1.2089(15) . ?
O006 C00K 1.2093(15) . ?
C007 C009 1.5397(15) . ?
C007 C00J 1.5203(17) . ?
C008 H008 1.0000 . ?
C008 C009 1.5477(15) . ?
C008 C00E 1.5504(15) . ?
C008 C00F 1.5552(15) . ?
C009 H009 1.0000 . ?
C009 C00L 1.5457(15) . ?
C00A C00G 1.5199(16) . ?
C00A C00U 1.3304(18) . ?
C00A C012 1.4989(17) . ?
C00B H00Q 1.0000 . ?
C00B C00H 1.5426(15) . ?
C00B C00M 1.5587(15) . ?
C00B C00V 1.5528(16) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00E 1.5339(16) . ?
C00C C00G 1.5364(16) . ?
C00D C00H 1.5427(15) . ?
C00D C00N 1.5216(17) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00F C00P 1.5331(16) . ?
C00F C00Q 1.5329(16) . ?
C00G H00G 1.0000 . ?
C00G C00J 1.5750(16) . ?
C00H H00R 1.0000 . ?
C00H C00R 1.5454(16) . ?
C00I C00W 1.5004(17) . ?
C00J H00J 1.0000 . ?
C00J C013 1.5502(16) . ?
C00K C00Z 1.5030(17) . ?
C00L H00E 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00W 1.5301(16) . ?
C00M C00O 1.5339(16) . ?
C00M C011 1.5303(17) . ?
C00N H00S 1.0000 . ?
C00N C00S 1.5658(17) . ?
C00N C014 1.5472(16) . ?
C00O H00T 0.9800 . ?
C00O H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00I 0.9800 . ?
C00P H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00Q H00M 0.9800 . ?
C00Q H00N 0.9800 . ?
C00R H00X 0.9900 . ?
C00R H00Y 0.9900 . ?
C00R C00Z 1.5353(17) . ?
C00S H00Z 1.0000 . ?
C00S C00T 1.5320(17) . ?
C00S C010 1.5215(16) . ?
C00T H00 0.9900 . ?
C00T H 0.9900 . ?
C00T C00V 1.5262(16) . ?
C00U H00U 0.9500 . ?
C00U C013 1.5052(17) . ?
C00V H0AA 0.9900 . ?
C00V HA 0.9900 . ?
C00W H00O 0.9900 . ?
C00W H00P 0.9900 . ?
C00X H1AA 0.9500 . ?
C00X C010 1.3297(19) . ?
C00X C014 1.5059(18) . ?
C00Y H2AA 0.9800 . ?
C00Y HB 0.9800 . ?
C00Y HC 0.9800 . ?
C00Y C010 1.5018(18) . ?
C00Z H3AA 0.9900 . ?
C00Z HD 0.9900 . ?
C011 H01F 0.9800 . ?
C011 H01G 0.9800 . ?
C011 H01H 0.9800 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9900 . ?
C013 H01E 0.9900 . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I O001 C00F 126.94(9) . . ?
C00K O002 C00M 127.59(9) . . ?
O004 C007 C009 118.67(10) . . ?
O004 C007 C00J 122.20(10) . . ?
C00J C007 C009 119.05(10) . . ?
C009 C008 H008 107.3 . . ?
C009 C008 C00E 111.10(9) . . ?
C009 C008 C00F 115.24(9) . . ?
C00E C008 H008 107.3 . . ?
C00E C008 C00F 108.22(9) . . ?
C00F C008 H008 107.3 . . ?
C007 C009 C008 114.22(9) . . ?
C007 C009 H009 107.9 . . ?
C007 C009 C00L 102.20(9) . . ?
C008 C009 H009 107.9 . . ?
C00L C009 C008 116.38(9) . . ?
C00L C009 H009 107.9 . . ?
C00U C00A C00G 112.31(11) . . ?
C00U C00A C012 126.89(11) . . ?
C012 C00A C00G 120.74(10) . . ?
C00H C00B H00Q 107.1 . . ?
C00H C00B C00M 114.85(9) . . ?
C00H C00B C00V 112.35(9) . . ?
C00M C00B H00Q 107.1 . . ?
C00V C00B H00Q 107.1 . . ?
C00V C00B C00M 107.90(9) . . ?
H00A C00C H00B 107.7 . . ?
C00E C00C H00A 108.8 . . ?
C00E C00C H00B 108.8 . . ?
C00E C00C C00G 113.69(10) . . ?
C00G C00C H00A 108.8 . . ?
C00G C00C H00B 108.8 . . ?
O003 C00D C00H 118.38(11) . . ?
O003 C00D C00N 121.76(10) . . ?
C00N C00D C00H 119.77(10) . . ?
C008 C00E H00C 108.3 . . ?
C008 C00E H00D 108.3 . . ?
C00C C00E C008 116.11(9) . . ?
C00C C00E H00C 108.3 . . ?
C00C C00E H00D 108.3 . . ?
H00C C00E H00D 107.4 . . ?
O001 C00F C008 109.95(9) . . ?
O001 C00F C00P 99.48(9) . . ?
O001 C00F C00Q 111.38(9) . . ?
C00P C00F C008 111.17(9) . . ?
C00Q C00F C008 115.35(10) . . ?
C00Q C00F C00P 108.37(10) . . ?
C00A C00G C00C 113.47(10) . . ?
C00A C00G H00G 108.8 . . ?
C00A C00G C00J 102.94(9) . . ?
C00C C00G H00G 108.8 . . ?
C00C C00G C00J 113.69(9) . . ?
C00J C00G H00G 108.8 . . ?
C00B C00H H00R 108.1 . . ?
C00B C00H C00R 114.76(9) . . ?
C00D C00H C00B 114.98(9) . . ?
C00D C00H H00R 108.1 . . ?
C00D C00H C00R 102.53(9) . . ?
C00R C00H H00R 108.1 . . ?
O001 C00I C00W 120.24(10) . . ?
O005 C00I O001 117.06(11) . . ?
O005 C00I C00W 122.60(11) . . ?
C007 C00J C00G 108.92(9) . . ?
C007 C00J H00J 109.6 . . ?
C007 C00J C013 112.63(10) . . ?
C00G C00J H00J 109.6 . . ?
C013 C00J C00G 106.34(9) . . ?
C013 C00J H00J 109.6 . . ?
O002 C00K C00Z 120.14(10) . . ?
O006 C00K O002 117.01(11) . . ?
O006 C00K C00Z 122.79(11) . . ?
C009 C00L H00E 108.1 . . ?
C009 C00L H00F 108.1 . . ?
H00E C00L H00F 107.3 . . ?
C00W C00L C009 116.63(9) . . ?
C00W C00L H00E 108.1 . . ?
C00W C00L H00F 108.1 . . ?
O002 C00M C00B 110.57(9) . . ?
O002 C00M C00O 99.23(9) . . ?
O002 C00M C011 111.50(9) . . ?
C00O C00M C00B 110.54(9) . . ?
C011 C00M C00B 115.51(10) . . ?
C011 C00M C00O 108.26(10) . . ?
C00D C00N H00S 110.6 . . ?
C00D C00N C00S 108.12(9) . . ?
C00D C00N C014 111.33(10) . . ?
C00S C00N H00S 110.6 . . ?
C014 C00N H00S 110.6 . . ?
C014 C00N C00S 105.32(9) . . ?
C00M C00O H00T 109.5 . . ?
C00M C00O H00V 109.5 . . ?
C00M C00O H00W 109.5 . . ?
H00T C00O H00V 109.5 . . ?
H00T C00O H00W 109.5 . . ?
H00V C00O H00W 109.5 . . ?
C00F C00P H00H 109.5 . . ?
C00F C00P H00I 109.5 . . ?
C00F C00P H00K 109.5 . . ?
H00H C00P H00I 109.5 . . ?
H00H C00P H00K 109.5 . . ?
H00I C00P H00K 109.5 . . ?
C00F C00Q H00L 109.5 . . ?
C00F C00Q H00M 109.5 . . ?
C00F C00Q H00N 109.5 . . ?
H00L C00Q H00M 109.5 . . ?
H00L C00Q H00N 109.5 . . ?
H00M C00Q H00N 109.5 . . ?
C00H C00R H00X 108.0 . . ?
C00H C00R H00Y 108.0 . . ?
H00X C00R H00Y 107.2 . . ?
C00Z C00R C00H 117.20(10) . . ?
C00Z C00R H00X 108.0 . . ?
C00Z C00R H00Y 108.0 . . ?
C00N C00S H00Z 109.3 . . ?
C00T C00S C00N 114.26(10) . . ?
C00T C00S H00Z 109.3 . . ?
C010 C00S C00N 102.49(9) . . ?
C010 C00S H00Z 109.3 . . ?
C010 C00S C00T 112.03(10) . . ?
C00S C00T H00 108.4 . . ?
C00S C00T H 108.4 . . ?
H00 C00T H 107.4 . . ?
C00V C00T C00S 115.65(10) . . ?
C00V C00T H00 108.4 . . ?
C00V C00T H 108.4 . . ?
C00A C00U H00U 123.4 . . ?
C00A C00U C013 113.25(11) . . ?
C013 C00U H00U 123.4 . . ?
C00B C00V H0AA 107.9 . . ?
C00B C00V HA 107.9 . . ?
C00T C00V C00B 117.59(10) . . ?
C00T C00V H0AA 107.9 . . ?
C00T C00V HA 107.9 . . ?
H0AA C00V HA 107.2 . . ?
C00I C00W C00L 111.79(10) . . ?
C00I C00W H00O 109.3 . . ?
C00I C00W H00P 109.3 . . ?
C00L C00W H00O 109.3 . . ?
C00L C00W H00P 109.3 . . ?
H00O C00W H00P 107.9 . . ?
C010 C00X H1AA 123.7 . . ?
C010 C00X C014 112.51(11) . . ?
C014 C00X H1AA 123.7 . . ?
H2AA C00Y HB 109.5 . . ?
H2AA C00Y HC 109.5 . . ?
HB C00Y HC 109.5 . . ?
C010 C00Y H2AA 109.5 . . ?
C010 C00Y HB 109.5 . . ?
C010 C00Y HC 109.5 . . ?
C00K C00Z C00R 112.24(10) . . ?
C00K C00Z H3AA 109.2 . . ?
C00K C00Z HD 109.2 . . ?
C00R C00Z H3AA 109.2 . . ?
C00R C00Z HD 109.2 . . ?
H3AA C00Z HD 107.9 . . ?
C00X C010 C00S 111.94(11) . . ?
C00X C010 C00Y 126.99(12) . . ?
C00Y C010 C00S 121.08(11) . . ?
C00M C011 H01F 109.5 . . ?
C00M C011 H01G 109.5 . . ?
C00M C011 H01H 109.5 . . ?
H01F C011 H01G 109.5 . . ?
H01F C011 H01H 109.5 . . ?
H01G C011 H01H 109.5 . . ?
C00A C012 H01A 109.5 . . ?
C00A C012 H01B 109.5 . . ?
C00A C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00J C013 H01D 111.0 . . ?
C00J C013 H01E 111.0 . . ?
C00U C013 C00J 103.77(10) . . ?
C00U C013 H01D 111.0 . . ?
C00U C013 H01E 111.0 . . ?
H01D C013 H01E 109.0 . . ?
C00N C014 H01I 111.1 . . ?
C00N C014 H01J 111.1 . . ?
C00X C014 C00N 103.17(10) . . ?
C00X C014 H01I 111.1 . . ?
C00X C014 H01J 111.1 . . ?
H01I C014 H01J 109.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_ll-7-8-1
_database_code_depnum_ccdc_archive 'CCDC 2175798'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C17 H24 O3)'
_chemical_formula_sum            'C68 H96 O12'
_chemical_formula_weight         1105.44
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9019(2)
_cell_length_b                   7.00790(10)
_cell_length_c                   17.7102(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.749(2)
_cell_angle_gamma                90
_cell_volume                     1440.74(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    102(5)
_cell_measurement_theta_max      75.2390
_cell_measurement_theta_min      5.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5017
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  33.00   0.50    2.00    --    0.00 -82.00   0.00  136
  2  ω    -35.00  38.00   0.50    2.00    --    0.00  82.00 -60.00  146
  3  ω     26.00 115.00   0.50    7.00    --  101.90 -38.00-180.00  178
  4  ω     64.00 131.00   0.50    7.00    --  101.90 -82.00  30.00  134
  5  ω     18.00  58.00   0.50    7.00    --  101.90 -82.00  30.00   80
  6  ω     15.00 121.00   0.50    7.00    --  101.90 -57.00  30.00  212
  7  ω     12.00 135.00   0.50    7.00    --  101.90 -19.00-120.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1143150000
_diffrn_orient_matrix_UB_12      0.0004881000
_diffrn_orient_matrix_UB_13      0.0274022000
_diffrn_orient_matrix_UB_21      -0.0668817000
_diffrn_orient_matrix_UB_22      -0.0340565000
_diffrn_orient_matrix_UB_23      -0.0837790000
_diffrn_orient_matrix_UB_31      0.0102936000
_diffrn_orient_matrix_UB_32      -0.2170833000
_diffrn_orient_matrix_UB_33      0.0131622000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2129
_reflns_number_total             2455
_reflns_odcompleteness_completeness 94.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.306
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2859
_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:
 C004(H004), C005(H005), C00B(H00N), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00I,H00K), C00A(H00L,H00M), C00D(H00O,H00P), C00F(H00D,H00E), C00K(H00A,
 H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J)
2.d Idealised Me refined as rotating group:
 C007(H00F,H00G,H00H), C00G(H00Q,H00R,H00S), C00H(H00T,H00U,H00V)
;
_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 0.12171(15) 0.5326(2) 0.44457(9) 0.0231(5) Uani 1 1 d . . . . .
O002 O 0.13058(19) 0.8009(2) 0.38457(12) 0.0372(6) Uani 1 1 d . . . . .
O003 O 0.22789(19) 0.0122(3) 0.23012(10) 0.0374(6) Uani 1 1 d . . . . .
C004 C 0.2255(2) 0.2404(3) 0.41884(13) 0.0195(6) Uani 1 1 d . . . . .
H004 H 0.2435 0.1147 0.4427 0.023 Uiso 1 1 calc R . . . .
C005 C 0.1887(2) 0.2054(3) 0.33087(12) 0.0203(6) Uani 1 1 d . . . . .
H005 H 0.1116 0.1492 0.3222 0.024 Uiso 1 1 calc R . . . .
C006 C 0.1272(2) 0.3228(3) 0.45326(13) 0.0215(6) Uani 1 1 d . . . . .
C007 C 0.1544(2) 0.2988(3) 0.54113(13) 0.0262(6) Uani 1 1 d . . . . .
H00F H 0.2285 0.3533 0.5628 0.039 Uiso 1 1 calc GR . . . .
H00G H 0.1552 0.1655 0.5537 0.039 Uiso 1 1 calc GR . . . .
H00H H 0.0966 0.3624 0.5621 0.039 Uiso 1 1 calc GR . . . .
C008 C 0.4488(2) 0.2530(3) 0.44766(14) 0.0248(6) Uani 1 1 d . . . . .
H00I H 0.5126 0.3406 0.4640 0.030 Uiso 1 1 calc R . . . .
H00K H 0.4555 0.1542 0.4868 0.030 Uiso 1 1 calc R . . . .
C009 C 0.1165(2) 0.6302(3) 0.37861(13) 0.0247(6) Uani 1 1 d . . . . .
C00A C 0.3362(2) 0.3610(3) 0.44349(13) 0.0230(6) Uani 1 1 d . . . . .
H00L H 0.3327 0.4656 0.4072 0.028 Uiso 1 1 calc R . . . .
H00M H 0.3375 0.4158 0.4940 0.028 Uiso 1 1 calc R . . . .
C00B C 0.4590(2) 0.1613(3) 0.37154(13) 0.0225(6) Uani 1 1 d . . . . .
H00N H 0.4431 0.2588 0.3309 0.027 Uiso 1 1 calc R . . . .
C00C C 0.3741(2) -0.0084(3) 0.34673(13) 0.0253(7) Uani 1 1 d . . . . .
H00C H 0.3575 -0.0654 0.3936 0.030 Uiso 1 1 calc R . . . .
C00D C 0.1753(2) 0.3873(3) 0.28146(13) 0.0251(6) Uani 1 1 d . . . . .
H00O H 0.1512 0.3513 0.2274 0.030 Uiso 1 1 calc R . . . .
H00P H 0.2500 0.4484 0.2883 0.030 Uiso 1 1 calc R . . . .
C00E C 0.5747(2) 0.0699(3) 0.37092(13) 0.0249(6) Uani 1 1 d . . . . .
C00F C 0.0885(2) 0.5339(3) 0.29997(14) 0.0267(7) Uani 1 1 d . . . . .
H00D H 0.0787 0.6330 0.2608 0.032 Uiso 1 1 calc R . . . .
H00E H 0.0148 0.4702 0.2946 0.032 Uiso 1 1 calc R . . . .
C00G C 0.6852(2) 0.1766(4) 0.40159(15) 0.0308(7) Uani 1 1 d . . . . .
H00Q H 0.6793 0.3030 0.3802 0.046 Uiso 1 1 calc GR . . . .
H00R H 0.7480 0.1105 0.3872 0.046 Uiso 1 1 calc GR . . . .
H00S H 0.6988 0.1842 0.4570 0.046 Uiso 1 1 calc GR . . . .
C00H C 0.0084(2) 0.2338(3) 0.42204(14) 0.0247(6) Uani 1 1 d . . . . .
H00T H -0.0442 0.2769 0.4525 0.037 Uiso 1 1 calc GR . . . .
H00U H 0.0144 0.0973 0.4250 0.037 Uiso 1 1 calc GR . . . .
H00V H -0.0196 0.2715 0.3691 0.037 Uiso 1 1 calc GR . . . .
C00I C 0.2621(2) 0.0617(3) 0.29690(13) 0.0246(6) Uani 1 1 d . . . . .
C00J C 0.5625(2) -0.0996(3) 0.33656(14) 0.0283(6) Uani 1 1 d . . . . .
H00J H 0.6241 -0.1751 0.3305 0.034 Uiso 1 1 calc R . . . .
C00K C 0.4388(2) -0.1565(4) 0.30860(16) 0.0321(7) Uani 1 1 d . . . . .
H00A H 0.4254 -0.2847 0.3253 0.039 Uiso 1 1 calc R . . . .
H00B H 0.4157 -0.1498 0.2526 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.478(2) . ?
O001 C009 1.343(3) . ?
O002 C009 1.209(3) . ?
O003 C00I 1.213(3) . ?
C004 H004 0.9800 . ?
C004 C005 1.542(3) . ?
C004 C006 1.545(3) . ?
C004 C00A 1.545(3) . ?
C005 H005 0.9800 . ?
C005 C00D 1.534(3) . ?
C005 C00I 1.539(3) . ?
C006 C007 1.527(3) . ?
C006 C00H 1.533(3) . ?
C007 H00F 0.9600 . ?
C007 H00G 0.9600 . ?
C007 H00H 0.9600 . ?
C008 H00I 0.9700 . ?
C008 H00K 0.9700 . ?
C008 C00A 1.526(3) . ?
C008 C00B 1.522(3) . ?
C009 C00F 1.517(3) . ?
C00A H00L 0.9700 . ?
C00A H00M 0.9700 . ?
C00B H00N 0.9800 . ?
C00B C00C 1.559(3) . ?
C00B C00E 1.521(3) . ?
C00C H00C 0.9800 . ?
C00C C00I 1.509(3) . ?
C00C C00K 1.535(3) . ?
C00D H00O 0.9700 . ?
C00D H00P 0.9700 . ?
C00D C00F 1.542(3) . ?
C00E C00G 1.506(4) . ?
C00E C00J 1.328(4) . ?
C00F H00D 0.9700 . ?
C00F H00E 0.9700 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?
C00G H00S 0.9600 . ?
C00H H00T 0.9600 . ?
C00H H00U 0.9600 . ?
C00H H00V 0.9600 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.500(4) . ?
C00K H00A 0.9700 . ?
C00K H00B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O001 C006 126.12(17) . . ?
C005 C004 H004 106.2 . . ?
C005 C004 C006 112.79(19) . . ?
C005 C004 C00A 114.00(19) . . ?
C006 C004 H004 106.2 . . ?
C00A C004 H004 106.2 . . ?
C00A C004 C006 110.92(17) . . ?
C004 C005 H005 105.6 . . ?
C00D C005 C004 114.49(17) . . ?
C00D C005 H005 105.6 . . ?
C00D C005 C00I 108.51(19) . . ?
C00I C005 C004 116.11(19) . . ?
C00I C005 H005 105.6 . . ?
O001 C006 C004 110.52(18) . . ?
O001 C006 C007 102.14(16) . . ?
O001 C006 C00H 110.53(18) . . ?
C007 C006 C004 110.63(19) . . ?
C007 C006 C00H 107.07(19) . . ?
C00H C006 C004 115.11(18) . . ?
C006 C007 H00F 109.5 . . ?
C006 C007 H00G 109.5 . . ?
C006 C007 H00H 109.5 . . ?
H00F C007 H00G 109.5 . . ?
H00F C007 H00H 109.5 . . ?
H00G C007 H00H 109.5 . . ?
H00I C008 H00K 107.6 . . ?
C00A C008 H00I 108.7 . . ?
C00A C008 H00K 108.7 . . ?
C00B C008 H00I 108.7 . . ?
C00B C008 H00K 108.7 . . ?
C00B C008 C00A 114.03(19) . . ?
O001 C009 C00F 122.04(19) . . ?
O002 C009 O001 116.7(2) . . ?
O002 C009 C00F 121.2(2) . . ?
C004 C00A H00L 108.4 . . ?
C004 C00A H00M 108.4 . . ?
C008 C00A C004 115.30(18) . . ?
C008 C00A H00L 108.4 . . ?
C008 C00A H00M 108.4 . . ?
H00L C00A H00M 107.5 . . ?
C008 C00B H00N 108.4 . . ?
C008 C00B C00C 113.4(2) . . ?
C00C C00B H00N 108.4 . . ?
C00E C00B C008 115.68(19) . . ?
C00E C00B H00N 108.4 . . ?
C00E C00B C00C 102.01(18) . . ?
C00B C00C H00C 108.1 . . ?
C00I C00C C00B 110.51(18) . . ?
C00I C00C H00C 108.1 . . ?
C00I C00C C00K 115.3(2) . . ?
C00K C00C C00B 106.5(2) . . ?
C00K C00C H00C 108.1 . . ?
C005 C00D H00O 108.5 . . ?
C005 C00D H00P 108.5 . . ?
C005 C00D C00F 115.0(2) . . ?
H00O C00D H00P 107.5 . . ?
C00F C00D H00O 108.5 . . ?
C00F C00D H00P 108.5 . . ?
C00G C00E C00B 120.6(2) . . ?
C00J C00E C00B 111.8(2) . . ?
C00J C00E C00G 127.4(2) . . ?
C009 C00F C00D 118.0(2) . . ?
C009 C00F H00D 107.8 . . ?
C009 C00F H00E 107.8 . . ?
C00D C00F H00D 107.8 . . ?
C00D C00F H00E 107.8 . . ?
H00D C00F H00E 107.1 . . ?
C00E C00G H00Q 109.5 . . ?
C00E C00G H00R 109.5 . . ?
C00E C00G H00S 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
H00Q C00G H00S 109.5 . . ?
H00R C00G H00S 109.5 . . ?
C006 C00H H00T 109.5 . . ?
C006 C00H H00U 109.5 . . ?
C006 C00H H00V 109.5 . . ?
H00T C00H H00U 109.5 . . ?
H00T C00H H00V 109.5 . . ?
H00U C00H H00V 109.5 . . ?
O003 C00I C005 118.1(2) . . ?
O003 C00I C00C 122.7(2) . . ?
C00C C00I C005 119.22(19) . . ?
C00E C00J H00J 123.5 . . ?
C00E C00J C00K 112.9(2) . . ?
C00K C00J H00J 123.5 . . ?
C00C C00K H00A 111.2 . . ?
C00C C00K H00B 111.2 . . ?
C00J C00K C00C 103.1(2) . . ?
C00J C00K H00A 111.2 . . ?
C00J C00K H00B 111.2 . . ?
H00A C00K H00B 109.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.027
_oxdiff_exptl_absorpt_empirical_full_min 0.320
####################################################################### 
# 
# 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_ll-7-22
_database_code_depnum_ccdc_archive 'CCDC 2175799'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H24 O4'
_chemical_formula_sum            'C17 H24 O4'
_chemical_formula_weight         292.36
_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           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                   8.2032(3)
_cell_length_b                   9.4524(4)
_cell_length_c                   11.3516(5)
_cell_angle_alpha                70.439(4)
_cell_angle_beta                 69.026(4)
_cell_angle_gamma                81.960(3)
_cell_volume                     774.25(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    297.97(10)
_cell_measurement_theta_max      75.5510
_cell_measurement_theta_min      6.6680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6342
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.972
_diffrn_reflns_theta_max         66.972
_diffrn_reflns_theta_min         6.763
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  37.00   1.00    1.00    --    0.00  82.00 -60.00   56
  2  ω     -1.00  39.00   1.00    1.00    --    0.00  82.00 120.00   40
  3  ω    -32.00  -4.00   1.00    1.00    --    0.00  82.00 120.00   28
  4  ω    -39.00  20.00   1.00    1.00    --    0.00 -82.00-180.00   59
  5  ω     55.00 129.00   1.00    1.00    --  101.90 -82.00-120.00   74
  6  ω     14.00  86.00   1.00    1.00    --  101.90 -19.00  90.00   72
  7  ω     76.00 191.00   1.00    1.00    --  101.90  38.00  60.00  115
  8  ω    150.00 186.00   1.00    1.00    --  101.90  19.00 120.00   36
  9  ω     51.00 138.00   1.00    1.00    --  101.90 -82.00  30.00   87
 10  ω    118.00 145.00   1.00    1.00    --  101.90  19.00 120.00   27
 11  ω     66.00 104.00   1.00    1.00    --  101.90  19.00 120.00   38
 12  ω     12.00  46.00   1.00    1.00    --  101.90 -82.00  30.00   34
 13  ω    100.00 183.00   1.00    1.00    --  101.90  82.00 -30.00   83
 14  ω    103.00 134.00   1.00    1.00    --  101.90 -19.00  90.00   31
 15  ω     14.00  90.00   1.00    1.00    --  101.90 -82.00  90.00   76
 16  ω     96.00 138.00   1.00    1.00    --  101.90 -82.00  90.00   42
 17  ω     23.00 126.00   1.00    1.00    --  101.90 -57.00-120.00  103
 18  ω     -9.00  39.00   1.00    1.00    --    0.00  82.00 -30.00   48
 19  ω     94.00 138.00   1.00    1.00    --  101.30 -82.00 -30.00   44
 20  ω     62.00  90.00   1.00    1.00    --  101.30 -82.00 -30.00   28
 21  ω     59.00  88.00   1.00    1.00    --  101.30 -38.00 150.00   29
 22  ω     20.00  53.00   1.00    1.00    --  101.30 -38.00 150.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1263094000
_diffrn_orient_matrix_UB_12      0.1088038000
_diffrn_orient_matrix_UB_13      -0.1224597000
_diffrn_orient_matrix_UB_21      0.0638438000
_diffrn_orient_matrix_UB_22      0.0510463000
_diffrn_orient_matrix_UB_23      0.0912354000
_diffrn_orient_matrix_UB_31      0.1429796000
_diffrn_orient_matrix_UB_32      -0.1244503000
_diffrn_orient_matrix_UB_33      -0.0042339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2523
_reflns_number_total             2705
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.1953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1014
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005), C006(H006), C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00C(H00D,H00E), C00D(H00F,H00G), C00E(H00H,H00I), C00F(H00J,
 H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00O)
2.d Idealised Me refined as rotating group:
 C00H(H00L,H00M,H00N), C00K(H00P,H00Q,H00R), C00L(H00S,H00T,H00U)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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 0.60382(14) 0.64563(10) 0.78365(10) 0.0480(3) Uani 1 1 d . . . . .
H001 H 0.6492 0.7259 0.7644 0.072 Uiso 1 1 calc GR . . . .
O002 O 0.75178(13) 0.05267(10) 0.83550(10) 0.0483(3) Uani 1 1 d . . . . .
O003 O 0.75415(17) 0.61174(13) 0.47354(11) 0.0711(4) Uani 1 1 d . . . . .
O004 O 0.77801(17) -0.07679(12) 0.70354(13) 0.0695(4) Uani 1 1 d . . . . .
C005 C 0.77269(16) 0.40499(13) 0.65750(12) 0.0380(3) Uani 1 1 d . . . . .
H005 H 0.8894 0.4242 0.6531 0.046 Uiso 1 1 calc R . . . .
C006 C 0.67311(16) 0.32588(13) 0.80547(12) 0.0362(3) Uani 1 1 d . . . . .
H006 H 0.6672 0.3987 0.8514 0.043 Uiso 1 1 calc R . . . .
C007 C 0.69793(17) 0.55839(14) 0.59331(13) 0.0414(3) Uani 1 1 d . . . . .
C008 C 0.76983(17) 0.18617(14) 0.87052(13) 0.0411(3) Uani 1 1 d . . . . .
C009 C 0.55576(17) 0.64211(13) 0.67559(13) 0.0393(3) Uani 1 1 d . . . . .
C00A C 0.38020(17) 0.56062(14) 0.73099(13) 0.0405(3) Uani 1 1 d . . . . .
H00A H 0.3745 0.5238 0.6615 0.049 Uiso 1 1 calc R . . . .
C00B C 0.48176(17) 0.29468(14) 0.83189(15) 0.0464(3) Uani 1 1 d . . . . .
H00B H 0.4749 0.2715 0.7568 0.056 Uiso 1 1 calc R . . . .
H00C H 0.4448 0.2070 0.9091 0.056 Uiso 1 1 calc R . . . .
C00C C 0.8009(2) 0.30976(16) 0.56566(14) 0.0525(4) Uani 1 1 d . . . . .
H00D H 0.6874 0.2869 0.5691 0.063 Uiso 1 1 calc R . . . .
H00E H 0.8608 0.3702 0.4756 0.063 Uiso 1 1 calc R . . . .
C00D C 0.35614(17) 0.42546(15) 0.85497(14) 0.0455(3) Uani 1 1 d . . . . .
H00F H 0.2373 0.3915 0.8874 0.055 Uiso 1 1 calc R . . . .
H00G H 0.3726 0.4563 0.9232 0.055 Uiso 1 1 calc R . . . .
C00E C 0.5125(2) 0.80142(15) 0.59620(15) 0.0513(4) Uani 1 1 d . . . . .
H00H H 0.5785 0.8763 0.6001 0.062 Uiso 1 1 calc R . . . .
H00I H 0.5364 0.8092 0.5042 0.062 Uiso 1 1 calc R . . . .
C00F C 0.9042(2) 0.16234(17) 0.59532(16) 0.0569(4) Uani 1 1 d . . . . .
H00J H 0.9411 0.1271 0.5185 0.068 Uiso 1 1 calc R . . . .
H00K H 1.0086 0.1821 0.6080 0.068 Uiso 1 1 calc R . . . .
C00G C 0.2468(2) 0.68873(17) 0.74026(15) 0.0514(4) Uani 1 1 d . . . . .
C00H C 0.9610(2) 0.21119(18) 0.84379(17) 0.0551(4) Uani 1 1 d . . . . .
H00L H 1.0144 0.1183 0.8816 0.083 Uiso 1 1 calc GR . . . .
H00M H 0.9685 0.2845 0.8831 0.083 Uiso 1 1 calc GR . . . .
H00N H 1.0206 0.2465 0.7498 0.083 Uiso 1 1 calc GR . . . .
C00I C 0.80769(19) 0.03982(15) 0.71389(16) 0.0483(3) Uani 1 1 d . . . . .
C00J C 0.3216(2) 0.81861(17) 0.66541(16) 0.0560(4) Uani 1 1 d . . . . .
H00O H 0.2619 0.9107 0.6568 0.067 Uiso 1 1 calc R . . . .
C00K C 0.6800(2) 0.13376(18) 1.02080(15) 0.0577(4) Uani 1 1 d . . . . .
H00P H 0.5623 0.1066 1.0410 0.086 Uiso 1 1 calc GR . . . .
H00Q H 0.6786 0.2135 1.0558 0.086 Uiso 1 1 calc GR . . . .
H00R H 0.7425 0.0482 1.0600 0.086 Uiso 1 1 calc GR . . . .
C00L C 0.0585(2) 0.6615(2) 0.8187(2) 0.0804(6) Uani 1 1 d . . . . .
H00S H 0.0144 0.5969 0.7878 0.121 Uiso 1 1 calc GR . . . .
H00T H -0.0055 0.7554 0.8081 0.121 Uiso 1 1 calc GR . . . .
H00U H 0.0454 0.6145 0.9107 0.121 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8200 . ?
O001 C009 1.4277(15) . ?
O002 C008 1.4842(15) . ?
O002 C00I 1.3319(18) . ?
O003 C007 1.2134(17) . ?
O004 C00I 1.2125(17) . ?
C005 H005 0.9800 . ?
C005 C006 1.5476(17) . ?
C005 C007 1.5405(18) . ?
C005 C00C 1.5323(18) . ?
C006 H006 0.9800 . ?
C006 C008 1.5466(17) . ?
C006 C00B 1.5407(17) . ?
C007 C009 1.5218(19) . ?
C008 C00H 1.524(2) . ?
C008 C00K 1.528(2) . ?
C009 C00A 1.5494(18) . ?
C009 C00E 1.5416(18) . ?
C00A H00A 0.9800 . ?
C00A C00D 1.5230(18) . ?
C00A C00G 1.5188(19) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00D 1.5251(19) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00F 1.527(2) . ?
C00D H00F 0.9700 . ?
C00D H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E H00I 0.9700 . ?
C00E C00J 1.493(2) . ?
C00F H00J 0.9700 . ?
C00F H00K 0.9700 . ?
C00F C00I 1.493(2) . ?
C00G C00J 1.321(2) . ?
C00G C00L 1.489(2) . ?
C00H H00L 0.9600 . ?
C00H H00M 0.9600 . ?
C00H H00N 0.9600 . ?
C00J H00O 0.9300 . ?
C00K H00P 0.9600 . ?
C00K H00Q 0.9600 . ?
C00K H00R 0.9600 . ?
C00L H00S 0.9600 . ?
C00L H00T 0.9600 . ?
C00L H00U 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O001 H001 109.5 . . ?
C00I O002 C008 126.03(10) . . ?
C006 C005 H005 106.0 . . ?
C007 C005 H005 106.0 . . ?
C007 C005 C006 116.58(11) . . ?
C00C C005 H005 106.0 . . ?
C00C C005 C006 114.67(10) . . ?
C00C C005 C007 106.78(11) . . ?
C005 C006 H006 105.4 . . ?
C008 C006 C005 114.20(10) . . ?
C008 C006 H006 105.4 . . ?
C00B C006 C005 113.01(11) . . ?
C00B C006 H006 105.4 . . ?
C00B C006 C008 112.52(10) . . ?
O003 C007 C005 118.24(13) . . ?
O003 C007 C009 119.91(12) . . ?
C009 C007 C005 121.85(11) . . ?
O002 C008 C006 111.85(10) . . ?
O002 C008 C00H 110.77(11) . . ?
O002 C008 C00K 101.29(11) . . ?
C00H C008 C006 114.18(11) . . ?
C00H C008 C00K 107.51(12) . . ?
C00K C008 C006 110.38(11) . . ?
O001 C009 C007 108.96(11) . . ?
O001 C009 C00A 109.11(10) . . ?
O001 C009 C00E 110.99(10) . . ?
C007 C009 C00A 109.98(10) . . ?
C007 C009 C00E 114.38(11) . . ?
C00E C009 C00A 103.22(11) . . ?
C009 C00A H00A 106.9 . . ?
C00D C00A C009 115.88(11) . . ?
C00D C00A H00A 106.9 . . ?
C00G C00A C009 102.53(11) . . ?
C00G C00A H00A 106.9 . . ?
C00G C00A C00D 117.11(12) . . ?
C006 C00B H00B 108.8 . . ?
C006 C00B H00C 108.8 . . ?
H00B C00B H00C 107.7 . . ?
C00D C00B C006 113.66(11) . . ?
C00D C00B H00B 108.8 . . ?
C00D C00B H00C 108.8 . . ?
C005 C00C H00D 108.2 . . ?
C005 C00C H00E 108.2 . . ?
H00D C00C H00E 107.3 . . ?
C00F C00C C005 116.52(12) . . ?
C00F C00C H00D 108.2 . . ?
C00F C00C H00E 108.2 . . ?
C00A C00D C00B 113.46(12) . . ?
C00A C00D H00F 108.9 . . ?
C00A C00D H00G 108.9 . . ?
C00B C00D H00F 108.9 . . ?
C00B C00D H00G 108.9 . . ?
H00F C00D H00G 107.7 . . ?
C009 C00E H00H 111.2 . . ?
C009 C00E H00I 111.2 . . ?
H00H C00E H00I 109.1 . . ?
C00J C00E C009 102.72(12) . . ?
C00J C00E H00H 111.2 . . ?
C00J C00E H00I 111.2 . . ?
C00C C00F H00J 108.5 . . ?
C00C C00F H00K 108.5 . . ?
H00J C00F H00K 107.5 . . ?
C00I C00F C00C 115.12(13) . . ?
C00I C00F H00J 108.5 . . ?
C00I C00F H00K 108.5 . . ?
C00J C00G C00A 110.33(14) . . ?
C00J C00G C00L 127.71(15) . . ?
C00L C00G C00A 121.87(14) . . ?
C008 C00H H00L 109.5 . . ?
C008 C00H H00M 109.5 . . ?
C008 C00H H00N 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00L C00H H00N 109.5 . . ?
H00M C00H H00N 109.5 . . ?
O002 C00I C00F 121.83(12) . . ?
O004 C00I O002 116.99(14) . . ?
O004 C00I C00F 121.18(15) . . ?
C00E C00J H00O 123.7 . . ?
C00G C00J C00E 112.60(13) . . ?
C00G C00J H00O 123.7 . . ?
C008 C00K H00P 109.5 . . ?
C008 C00K H00Q 109.5 . . ?
C008 C00K H00R 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
C00G C00L H00S 109.5 . . ?
C00G C00L H00T 109.5 . . ?
C00G C00L H00U 109.5 . . ?
H00S C00L H00T 109.5 . . ?
H00S C00L H00U 109.5 . . ?
H00T C00L H00U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_ll-7-34
_database_code_depnum_ccdc_archive 'CCDC 2175800'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.62(C17 H23 O4)'
_chemical_formula_sum            'C10.46 H14.15 O2.46'
_chemical_formula_weight         179.29
_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      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                   14.2304(3)
_cell_length_b                   8.42504(17)
_cell_length_c                   26.0136(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.012(2)
_cell_angle_gamma                90
_cell_volume                     3026.01(11)
_cell_formula_units_Z            13
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.6730
_cell_measurement_theta_min      6.1330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11367
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.992
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         4.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  34.00   1.00    1.00    --    0.00 -82.00  90.00   70
  2  ω    -39.00  31.00   1.00    1.00    --    0.00 -82.00 -60.00   70
  3  ω     24.00 125.00   1.00    1.12    --  101.30 -38.00 150.00  101
  4  ω     91.00 191.00   1.00    1.12    --  101.30  82.00 -90.00  100
  5  ω     16.00 119.00   1.00    1.12    --  101.30 -57.00 150.00  103
  6  ω     14.00 138.00   1.00    1.12    --  101.30 -19.00 -90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0538501000
_diffrn_orient_matrix_UB_12      0.1559594000
_diffrn_orient_matrix_UB_13      0.0189119000
_diffrn_orient_matrix_UB_21      -0.0079733000
_diffrn_orient_matrix_UB_22      0.0483249000
_diffrn_orient_matrix_UB_23      -0.0580293000
_diffrn_orient_matrix_UB_31      -0.0973773000
_diffrn_orient_matrix_UB_32      0.0821835000
_diffrn_orient_matrix_UB_33      -0.0016697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3166
_reflns_number_total             5292
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+10.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2222
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00E(H00Q), C00F(H00F), C00J(H00J), C00K(H00R), C015(H015)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00C,H00D), C00L(H00S,H00U), C00M(H00V,H00X), C00Q(H00E,
 H00G), C00R(H00,HB), C00U(H00H,H00I), C011(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H00Z), C00T(H00T), C00W(H00W), C00X(H0AA)
2.d Idealised Me refined as rotating group:
 C00B(H00N,H00O,H00P), C00N(H00Y,H,HA), C00Z(H00K,H00L,H00M), C012(H01A,H01B,
 H01C), C014(H01D,H01E,H01F), C016(H01I,H01J,H01K)
2.e Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005)
;
_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 0.39740(18) 0.2817(3) 0.59672(10) 0.0216(6) Uani 1 1 d . . . . .
O002 O 0.8112(2) 0.7757(3) 0.73649(11) 0.0287(7) Uani 1 1 d . . . . .
O003 O 0.89761(19) 1.2061(4) 0.59712(11) 0.0286(6) Uani 1 1 d . . . . .
O004 O 0.1383(2) 0.8118(4) 0.70546(11) 0.0336(7) Uani 1 1 d . . . . .
H004 H 0.1868 0.8374 0.7281 0.050 Uiso 1 1 calc GR . . . .
O005 O 0.6384(2) 0.6787(4) 0.70589(12) 0.0336(7) Uani 1 1 d . . . . .
H005 H 0.6882 0.6371 0.7232 0.050 Uiso 1 1 calc GR . . . .
O006 O 0.5533(2) 0.3191(4) 0.61217(14) 0.0438(9) Uani 1 1 d . . . . .
O007 O 0.3107(2) 0.7145(4) 0.73660(12) 0.0392(8) Uani 1 1 d . . . . .
O008 O 1.0527(2) 1.1717(4) 0.61218(14) 0.0441(9) Uani 1 1 d . . . . .
C009 C 0.1554(3) 0.7588(4) 0.61599(15) 0.0204(8) Uani 1 1 d . . . . .
H009 H 0.1427 0.8729 0.6168 0.025 Uiso 1 1 calc R . . . .
C00A C 0.2462(3) 0.7370(5) 0.59432(17) 0.0275(9) Uani 1 1 d . . . . .
H00A H 0.3020 0.7751 0.6207 0.033 Uiso 1 1 calc R . . . .
H00B H 0.2395 0.8032 0.5631 0.033 Uiso 1 1 calc R . . . .
C00B C 0.7387(3) 1.2779(5) 0.55738(16) 0.0245(8) Uani 1 1 d . . . . .
H00N H 0.7607 1.3814 0.5502 0.037 Uiso 1 1 calc GR . . . .
H00O H 0.6724 1.2843 0.5597 0.037 Uiso 1 1 calc GR . . . .
H00P H 0.7435 1.2066 0.5294 0.037 Uiso 1 1 calc GR . . . .
C00C C 0.4242(3) 0.5333(4) 0.68744(16) 0.0230(8) Uani 1 1 d . . . . .
H00C H 0.4329 0.6092 0.6609 0.028 Uiso 1 1 calc R . . . .
H00D H 0.4472 0.5828 0.7219 0.028 Uiso 1 1 calc R . . . .
C00D C 0.6627(3) 0.8014(5) 0.67277(15) 0.0248(8) Uani 1 1 d . . . . .
C00E C 0.7654(3) 1.0529(4) 0.62283(14) 0.0198(8) Uani 1 1 d . . . . .
H00Q H 0.6970 1.0672 0.6227 0.024 Uiso 1 1 calc R . . . .
C00F C 0.2663(3) 0.4406(4) 0.62286(14) 0.0192(8) Uani 1 1 d . . . . .
H00F H 0.1980 0.4258 0.6228 0.023 Uiso 1 1 calc R . . . .
C00G C 0.3022(3) 0.2744(4) 0.60887(15) 0.0170(7) Uani 1 1 d . . . . .
C00H C 0.8017(3) 1.2162(5) 0.61018(16) 0.0251(9) Uani 1 1 d . . . . .
C00I C 0.2665(3) 0.6402(4) 0.69855(15) 0.0216(8) Uani 1 1 d . . . . .
C00J C 0.3155(3) 0.4992(4) 0.67884(15) 0.0202(8) Uani 1 1 d . . . . .
H00J H 0.3108 0.4110 0.7027 0.024 Uiso 1 1 calc R . . . .
C00K C 0.8157(3) 0.9943(4) 0.67894(14) 0.0191(8) Uani 1 1 d . . . . .
H00R H 0.8110 1.0825 0.7028 0.023 Uiso 1 1 calc R . . . .
C00L C 0.9869(3) 1.1065(5) 0.68455(16) 0.0267(9) Uani 1 1 d . . . . .
H00S H 0.9672 1.1918 0.7047 0.032 Uiso 1 1 calc R . . . .
H00U H 1.0537 1.0809 0.7014 0.032 Uiso 1 1 calc R . . . .
C00M C 0.9241(3) 0.9604(5) 0.68756(16) 0.0246(8) Uani 1 1 d . . . . .
H00V H 0.9329 0.8843 0.6611 0.030 Uiso 1 1 calc R . . . .
H00X H 0.9472 0.9114 0.7221 0.030 Uiso 1 1 calc R . . . .
C00N C 0.8021(3) 1.3417(5) 0.65144(16) 0.0249(8) Uani 1 1 d . . . . .
H00Y H 0.8428 1.3081 0.6847 0.037 Uiso 1 1 calc GR . . . .
H H 0.7373 1.3576 0.6552 0.037 Uiso 1 1 calc GR . . . .
HA H 0.8265 1.4393 0.6407 0.037 Uiso 1 1 calc GR . . . .
C00O C 0.9820(3) 1.1651(5) 0.62960(17) 0.0258(9) Uani 1 1 d . . . . .
C00P C 0.5839(3) 0.9324(5) 0.66718(16) 0.0261(9) Uani 1 1 d . . . . .
H00Z H 0.5740 1.0029 0.6929 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.2668(3) 0.5649(5) 0.57946(15) 0.0244(9) Uani 1 1 d . . . . .
H00E H 0.2185 0.5350 0.5478 0.029 Uiso 1 1 calc R . . . .
H00G H 0.3295 0.5623 0.5710 0.029 Uiso 1 1 calc R . . . .
C00R C 0.7676(3) 0.9288(5) 0.57989(15) 0.0253(9) Uani 1 1 d . . . . .
H00 H 0.7208 0.9591 0.5477 0.030 Uiso 1 1 calc R . . . .
HB H 0.8312 0.9307 0.5724 0.030 Uiso 1 1 calc R . . . .
C00S C 0.7663(3) 0.8535(5) 0.69863(15) 0.0224(8) Uani 1 1 d . . . . .
C00T C 0.0836(3) 0.5610(5) 0.66701(16) 0.0261(9) Uani 1 1 d . . . . .
H00T H 0.0733 0.4895 0.6923 0.031 Uiso 1 1 calc R . . . .
C00U C 0.4872(3) 0.3882(5) 0.68469(16) 0.0260(9) Uani 1 1 d . . . . .
H00H H 0.5540 0.4144 0.7014 0.031 Uiso 1 1 calc R . . . .
H00I H 0.4678 0.3030 0.7050 0.031 Uiso 1 1 calc R . . . .
C00V C 0.0647(3) 0.6811(5) 0.58308(16) 0.0277(9) Uani 1 1 d . . . . .
C00W C 0.0280(3) 0.5766(5) 0.61043(17) 0.0294(9) Uani 1 1 d . . . . .
H00W H -0.0274 0.5178 0.5959 0.035 Uiso 1 1 calc R . . . .
C00X C 0.5277(3) 0.9183(5) 0.61057(17) 0.0296(9) Uani 1 1 d . . . . .
H0AA H 0.4724 0.9776 0.5962 0.035 Uiso 1 1 calc R . . . .
C00Y C 0.4819(3) 0.3292(5) 0.62968(17) 0.0272(9) Uani 1 1 d . . . . .
C00Z C 0.3016(3) 0.1496(5) 0.65194(16) 0.0247(8) Uani 1 1 d . . . . .
H00K H 0.3217 0.0490 0.6410 0.037 Uiso 1 1 calc GR . . . .
H00L H 0.2374 0.1404 0.6573 0.037 Uiso 1 1 calc GR . . . .
H00M H 0.3455 0.1816 0.6845 0.037 Uiso 1 1 calc GR . . . .
C010 C 0.5647(3) 0.8124(5) 0.58284(16) 0.0297(9) Uani 1 1 d . . . . .
C011 C 0.7459(3) 0.7606(4) 0.59413(16) 0.0229(8) Uani 1 1 d . . . . .
H01G H 0.8017 0.7210 0.6202 0.027 Uiso 1 1 calc R . . . .
H01H H 0.7385 0.6953 0.5627 0.027 Uiso 1 1 calc R . . . .
C012 C 0.0256(4) 0.7302(7) 0.5265(2) 0.0480(13) Uani 1 1 d . . . . .
H01A H 0.0092 0.8409 0.5251 0.072 Uiso 1 1 calc GR . . . .
H01B H -0.0313 0.6690 0.5112 0.072 Uiso 1 1 calc GR . . . .
H01C H 0.0738 0.7119 0.5069 0.072 Uiso 1 1 calc GR . . . .
C013 C 0.1620(3) 0.6916(4) 0.67344(15) 0.0230(8) Uani 1 1 d . . . . .
C014 C 0.2390(3) 0.2142(5) 0.55684(16) 0.0308(9) Uani 1 1 d . . . . .
H01D H 0.2426 0.2866 0.5289 0.046 Uiso 1 1 calc GR . . . .
H01E H 0.1731 0.2064 0.5596 0.046 Uiso 1 1 calc GR . . . .
H01F H 0.2613 0.1114 0.5491 0.046 Uiso 1 1 calc GR . . . .
C015 C 0.6553(3) 0.7379(5) 0.61622(17) 0.0289(9) Uani 1 1 d . . . . .
H015 H 0.6434 0.6234 0.6170 0.035 Uiso 1 1 calc R . . . .
C016 C 0.5252(4) 0.7670(6) 0.52617(18) 0.0411(12) Uani 1 1 d . . . . .
H01I H 0.4665 0.8249 0.5120 0.062 Uiso 1 1 calc GR . . . .
H01J H 0.5119 0.6552 0.5239 0.062 Uiso 1 1 calc GR . . . .
H01K H 0.5719 0.7919 0.5062 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00G 1.465(4) . ?
O001 C00Y 1.357(5) . ?
O002 C00S 1.226(5) . ?
O003 C00H 1.486(5) . ?
O003 C00O 1.335(5) . ?
O004 H004 0.8200 . ?
O004 C013 1.403(5) . ?
O005 H005 0.8200 . ?
O005 C00D 1.441(5) . ?
O006 C00Y 1.212(5) . ?
O007 C00I 1.210(5) . ?
O008 C00O 1.201(5) . ?
C009 H009 0.9800 . ?
C009 C00A 1.541(5) . ?
C009 C00V 1.514(6) . ?
C009 C013 1.579(5) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00Q 1.546(5) . ?
C00B H00N 0.9600 . ?
C00B H00O 0.9600 . ?
C00B H00P 0.9600 . ?
C00B C00H 1.538(5) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C00J 1.536(5) . ?
C00C C00U 1.527(5) . ?
C00D C00P 1.554(6) . ?
C00D C00S 1.530(5) . ?
C00D C015 1.545(6) . ?
C00E H00Q 0.9800 . ?
C00E C00H 1.533(5) . ?
C00E C00K 1.543(5) . ?
C00E C00R 1.536(5) . ?
C00F H00F 0.9800 . ?
C00F C00G 1.563(5) . ?
C00F C00J 1.536(5) . ?
C00F C00Q 1.541(5) . ?
C00G C00Z 1.538(5) . ?
C00G C014 1.519(5) . ?
C00H C00N 1.505(6) . ?
C00I C00J 1.527(5) . ?
C00I C013 1.535(5) . ?
C00J H00J 0.9800 . ?
C00K H00R 0.9800 . ?
C00K C00M 1.532(5) . ?
C00K C00S 1.528(5) . ?
C00L H00S 0.9700 . ?
C00L H00U 0.9700 . ?
C00L C00M 1.534(5) . ?
C00L C00O 1.498(6) . ?
C00M H00V 0.9700 . ?
C00M H00X 0.9700 . ?
C00N H00Y 0.9600 . ?
C00N H 0.9600 . ?
C00N HA 0.9600 . ?
C00P H00Z 0.9300 . ?
C00P C00X 1.501(6) . ?
C00Q H00E 0.9700 . ?
C00Q H00G 0.9700 . ?
C00R H00 0.9700 . ?
C00R HB 0.9700 . ?
C00R C011 1.515(5) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.499(6) . ?
C00T C013 1.547(5) . ?
C00U H00H 0.9700 . ?
C00U H00I 0.9700 . ?
C00U C00Y 1.500(6) . ?
C00V C00W 1.317(6) . ?
C00V C012 1.501(6) . ?
C00W H00W 0.9300 . ?
C00X H0AA 0.9300 . ?
C00X C010 1.333(6) . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C00Z H00M 0.9600 . ?
C010 C015 1.506(6) . ?
C010 C016 1.495(6) . ?
C011 H01G 0.9700 . ?
C011 H01H 0.9700 . ?
C011 C015 1.546(6) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H015 0.9800 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Y O001 C00G 126.9(3) . . ?
C00O O003 C00H 127.2(3) . . ?
C013 O004 H004 109.5 . . ?
C00D O005 H005 109.5 . . ?
C00A C009 H009 107.5 . . ?
C00A C009 C013 116.1(3) . . ?
C00V C009 H009 107.5 . . ?
C00V C009 C00A 114.7(3) . . ?
C00V C009 C013 103.2(3) . . ?
C013 C009 H009 107.5 . . ?
C009 C00A H00A 108.4 . . ?
C009 C00A H00B 108.4 . . ?
C009 C00A C00Q 115.4(3) . . ?
H00A C00A H00B 107.5 . . ?
C00Q C00A H00A 108.4 . . ?
C00Q C00A H00B 108.4 . . ?
H00N C00B H00O 109.5 . . ?
H00N C00B H00P 109.5 . . ?
H00O C00B H00P 109.5 . . ?
C00H C00B H00N 109.5 . . ?
C00H C00B H00O 109.5 . . ?
C00H C00B H00P 109.5 . . ?
H00C C00C H00D 107.5 . . ?
C00J C00C H00C 108.5 . . ?
C00J C00C H00D 108.5 . . ?
C00U C00C H00C 108.5 . . ?
C00U C00C H00D 108.5 . . ?
C00U C00C C00J 115.1(3) . . ?
O005 C00D C00P 107.1(3) . . ?
O005 C00D C00S 106.8(3) . . ?
O005 C00D C015 110.5(3) . . ?
C00S C00D C00P 115.7(3) . . ?
C00S C00D C015 110.8(3) . . ?
C015 C00D C00P 106.0(3) . . ?
C00H C00E H00Q 106.0 . . ?
C00H C00E C00K 112.8(3) . . ?
C00H C00E C00R 112.8(3) . . ?
C00K C00E H00Q 106.0 . . ?
C00R C00E H00Q 106.0 . . ?
C00R C00E C00K 112.6(3) . . ?
C00G C00F H00F 105.4 . . ?
C00J C00F H00F 105.4 . . ?
C00J C00F C00G 114.2(3) . . ?
C00J C00F C00Q 113.2(3) . . ?
C00Q C00F H00F 105.4 . . ?
C00Q C00F C00G 112.3(3) . . ?
O001 C00G C00F 112.6(3) . . ?
O001 C00G C00Z 110.7(3) . . ?
O001 C00G C014 101.6(3) . . ?
C00Z C00G C00F 112.5(3) . . ?
C014 C00G C00F 110.5(3) . . ?
C014 C00G C00Z 108.3(3) . . ?
O003 C00H C00B 100.6(3) . . ?
O003 C00H C00E 112.0(3) . . ?
O003 C00H C00N 111.0(3) . . ?
C00E C00H C00B 109.9(3) . . ?
C00N C00H C00B 107.5(3) . . ?
C00N C00H C00E 114.8(3) . . ?
O007 C00I C00J 119.2(3) . . ?
O007 C00I C013 117.4(3) . . ?
C00J C00I C013 123.4(3) . . ?
C00C C00J C00F 114.2(3) . . ?
C00C C00J H00J 105.7 . . ?
C00F C00J H00J 105.7 . . ?
C00I C00J C00C 109.3(3) . . ?
C00I C00J C00F 115.4(3) . . ?
C00I C00J H00J 105.7 . . ?
C00E C00K H00R 105.6 . . ?
C00M C00K C00E 114.7(3) . . ?
C00M C00K H00R 105.6 . . ?
C00S C00K C00E 114.8(3) . . ?
C00S C00K H00R 105.6 . . ?
C00S C00K C00M 109.6(3) . . ?
H00S C00L H00U 107.5 . . ?
C00M C00L H00S 108.6 . . ?
C00M C00L H00U 108.6 . . ?
C00O C00L H00S 108.6 . . ?
C00O C00L H00U 108.6 . . ?
C00O C00L C00M 114.8(3) . . ?
C00K C00M C00L 114.9(3) . . ?
C00K C00M H00V 108.5 . . ?
C00K C00M H00X 108.5 . . ?
C00L C00M H00V 108.5 . . ?
C00L C00M H00X 108.5 . . ?
H00V C00M H00X 107.5 . . ?
C00H C00N H00Y 109.5 . . ?
C00H C00N H 109.5 . . ?
C00H C00N HA 109.5 . . ?
H00Y C00N H 109.5 . . ?
H00Y C00N HA 109.5 . . ?
H C00N HA 109.5 . . ?
O003 C00O C00L 121.1(3) . . ?
O008 C00O O003 117.1(4) . . ?
O008 C00O C00L 121.7(4) . . ?
C00D C00P H00Z 128.2 . . ?
C00X C00P C00D 103.7(3) . . ?
C00X C00P H00Z 128.2 . . ?
C00A C00Q H00E 108.6 . . ?
C00A C00Q H00G 108.6 . . ?
C00F C00Q C00A 114.8(3) . . ?
C00F C00Q H00E 108.6 . . ?
C00F C00Q H00G 108.6 . . ?
H00E C00Q H00G 107.5 . . ?
C00E C00R H00 108.6 . . ?
C00E C00R HB 108.6 . . ?
H00 C00R HB 107.6 . . ?
C011 C00R C00E 114.7(3) . . ?
C011 C00R H00 108.6 . . ?
C011 C00R HB 108.6 . . ?
O002 C00S C00D 117.3(3) . . ?
O002 C00S C00K 119.5(3) . . ?
C00K C00S C00D 123.2(3) . . ?
C00W C00T H00T 128.1 . . ?
C00W C00T C013 103.8(3) . . ?
C013 C00T H00T 128.1 . . ?
C00C C00U H00H 108.6 . . ?
C00C C00U H00I 108.6 . . ?
H00H C00U H00I 107.6 . . ?
C00Y C00U C00C 114.6(3) . . ?
C00Y C00U H00H 108.6 . . ?
C00Y C00U H00I 108.6 . . ?
C00W C00V C009 112.3(4) . . ?
C00W C00V C012 127.8(4) . . ?
C012 C00V C009 119.9(4) . . ?
C00T C00W H00W 123.0 . . ?
C00V C00W C00T 113.9(4) . . ?
C00V C00W H00W 123.0 . . ?
C00P C00X H0AA 123.3 . . ?
C010 C00X C00P 113.4(4) . . ?
C010 C00X H0AA 123.3 . . ?
O001 C00Y C00U 122.2(3) . . ?
O006 C00Y O001 115.9(4) . . ?
O006 C00Y C00U 121.9(4) . . ?
C00G C00Z H00K 109.5 . . ?
C00G C00Z H00L 109.5 . . ?
C00G C00Z H00M 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
H00L C00Z H00M 109.5 . . ?
C00X C010 C015 111.2(4) . . ?
C00X C010 C016 126.9(4) . . ?
C016 C010 C015 121.8(4) . . ?
C00R C011 H01G 108.2 . . ?
C00R C011 H01H 108.2 . . ?
C00R C011 C015 116.4(3) . . ?
H01G C011 H01H 107.3 . . ?
C015 C011 H01G 108.2 . . ?
C015 C011 H01H 108.2 . . ?
C00V C012 H01A 109.5 . . ?
C00V C012 H01B 109.5 . . ?
C00V C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
O004 C013 C009 109.6(3) . . ?
O004 C013 C00I 107.4(3) . . ?
O004 C013 C00T 107.9(3) . . ?
C00I C013 C009 109.5(3) . . ?
C00I C013 C00T 116.4(3) . . ?
C00T C013 C009 106.0(3) . . ?
C00G C014 H01D 109.5 . . ?
C00G C014 H01E 109.5 . . ?
C00G C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00D C015 C011 116.1(3) . . ?
C00D C015 H015 107.1 . . ?
C010 C015 C00D 104.8(3) . . ?
C010 C015 C011 114.1(4) . . ?
C010 C015 H015 107.1 . . ?
C011 C015 H015 107.1 . . ?
C010 C016 H01I 109.5 . . ?
C010 C016 H01J 109.5 . . ?
C010 C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_zmx-1-87
_database_code_depnum_ccdc_archive 'CCDC 2175796'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H20 O3'
_chemical_formula_sum            'C13 H20 O3'
_chemical_formula_weight         224.29
_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                   5.9066(5)
_cell_length_b                   11.7075(7)
_cell_length_c                   17.8583(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.904(8)
_cell_angle_gamma                90
_cell_volume                     1230.40(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0330
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11620
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  85.00   1.00    3.00    --    0.90  19.00-180.00   25
  2  ω    -30.00  21.00   1.00    3.00    --    0.90  19.00-180.00   51
  3  ω    -29.00  45.00   1.00    3.00    --   -1.10  77.00 -60.00   74
  4  ω     54.00  88.00   1.00    3.00    --   -1.10  22.00-144.89   34
  5  ω    -33.00  16.00   1.00    3.00    --   -1.10  19.00 -90.00   49
  6  ω     31.00  56.00   1.00    3.00    --   -1.10  19.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1044436000
_diffrn_orient_matrix_UB_12      -0.0089960000
_diffrn_orient_matrix_UB_13      0.0219771000
_diffrn_orient_matrix_UB_21      0.0580781000
_diffrn_orient_matrix_UB_22      -0.0008739000
_diffrn_orient_matrix_UB_23      -0.0331466000
_diffrn_orient_matrix_UB_31      0.0163204000
_diffrn_orient_matrix_UB_32      0.0598603000
_diffrn_orient_matrix_UB_33      0.0028091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             3175
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1439
_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:
 C004(H004), C005(H005)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00B(H00E,H00F), C00C(H00G,H00H), C00D(H00I,
 H00J), C00F(H00N,H00O)
2.c Idealised Me refined as rotating group:
 C00E(H00K,H00L,H00M), C00G(H00P,H00Q,H00R)
;
_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 0.49089(18) 0.70873(9) 0.57677(6) 0.0571(3) Uani 1 1 d . . . . .
O002 O 0.0173(3) 0.93226(11) 0.77474(8) 0.0921(5) Uani 1 1 d . . . . .
O003 O 0.6511(2) 0.85633(13) 0.53309(10) 0.0971(5) Uani 1 1 d . . . . .
C004 C 0.2504(2) 0.68970(10) 0.68424(7) 0.0408(3) Uani 1 1 d . . . . .
H004 H 0.1530 0.6315 0.7044 0.049 Uiso 1 1 calc R . . . .
C005 C 0.1076(2) 0.79987(10) 0.68080(8) 0.0435(3) Uani 1 1 d . . . . .
H005 H -0.0338 0.7833 0.6500 0.052 Uiso 1 1 calc R . . . .
C006 C 0.0426(3) 0.83296(12) 0.75871(9) 0.0527(4) Uani 1 1 d . . . . .
C007 C 0.4827(3) 0.81900(13) 0.55680(9) 0.0560(4) Uani 1 1 d . . . . .
C008 C 0.3076(3) 0.64313(11) 0.60762(9) 0.0506(4) Uani 1 1 d . . . . .
C009 C 0.2771(3) 0.89035(13) 0.56538(9) 0.0574(4) Uani 1 1 d . . . . .
H00A H 0.1491 0.8567 0.5356 0.069 Uiso 1 1 calc R . . . .
H00B H 0.3022 0.9657 0.5451 0.069 Uiso 1 1 calc R . . . .
C00A C 0.0167(3) 0.74302(13) 0.81711(9) 0.0559(4) Uani 1 1 d . . . . .
H00C H -0.0421 0.6736 0.7931 0.067 Uiso 1 1 calc R . . . .
H00D H -0.0911 0.7687 0.8515 0.067 Uiso 1 1 calc R . . . .
C00B C 0.2156(3) 0.90315(12) 0.64597(9) 0.0588(4) Uani 1 1 d . . . . .
H00E H 0.1117 0.9671 0.6478 0.071 Uiso 1 1 calc R . . . .
H00F H 0.3526 0.9227 0.6771 0.071 Uiso 1 1 calc R . . . .
C00C C 0.4567(3) 0.69915(14) 0.74217(9) 0.0551(4) Uani 1 1 d . . . . .
H00G H 0.5837 0.6586 0.7236 0.066 Uiso 1 1 calc R . . . .
H00H H 0.4994 0.7788 0.7480 0.066 Uiso 1 1 calc R . . . .
C00D C 0.4105(3) 0.65069(15) 0.81847(10) 0.0639(4) Uani 1 1 d . . . . .
H00I H 0.3523 0.5736 0.8113 0.077 Uiso 1 1 calc R . . . .
H00J H 0.5535 0.6457 0.8493 0.077 Uiso 1 1 calc R . . . .
C00E C 0.1004(3) 0.63295(15) 0.55146(10) 0.0697(5) Uani 1 1 d . . . . .
H00K H 0.0232 0.7051 0.5473 0.105 Uiso 1 1 calc GR . . . .
H00L H -0.0003 0.5759 0.5683 0.105 Uiso 1 1 calc GR . . . .
H00M H 0.1476 0.6114 0.5033 0.105 Uiso 1 1 calc GR . . . .
C00F C 0.2450(3) 0.71840(16) 0.86069(10) 0.0669(4) Uani 1 1 d . . . . .
H00N H 0.3153 0.7906 0.8759 0.080 Uiso 1 1 calc R . . . .
H00O H 0.2175 0.6770 0.9061 0.080 Uiso 1 1 calc R . . . .
C00G C 0.4183(4) 0.52499(13) 0.61707(12) 0.0788(6) Uani 1 1 d . . . . .
H00P H 0.4467 0.4953 0.5686 0.118 Uiso 1 1 calc GR . . . .
H00Q H 0.3182 0.4743 0.6407 0.118 Uiso 1 1 calc GR . . . .
H00R H 0.5592 0.5314 0.6478 0.118 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.3391(18) . ?
O001 C008 1.4724(16) . ?
O002 C006 1.2096(18) . ?
O003 C007 1.1963(19) . ?
C004 H004 0.9800 . ?
C004 C005 1.5395(17) . ?
C004 C008 1.5370(19) . ?
C004 C00C 1.533(2) . ?
C005 H005 0.9800 . ?
C005 C006 1.525(2) . ?
C005 C00B 1.5241(19) . ?
C006 C00A 1.499(2) . ?
C007 C009 1.493(2) . ?
C008 C00E 1.519(3) . ?
C008 C00G 1.533(2) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00B 1.522(2) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00A C00F 1.526(2) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C C00D 1.522(2) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00D C00F 1.509(2) . ?
C00E H00K 0.9600 . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00F H00N 0.9700 . ?
C00F H00O 0.9700 . ?
C00G H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C008 126.27(12) . . ?
C005 C004 H004 105.1 . . ?
C008 C004 H004 105.1 . . ?
C008 C004 C005 115.02(12) . . ?
C00C C004 H004 105.1 . . ?
C00C C004 C005 111.56(11) . . ?
C00C C004 C008 113.82(12) . . ?
C004 C005 H005 107.1 . . ?
C006 C005 C004 110.87(11) . . ?
C006 C005 H005 107.1 . . ?
C00B C005 C004 115.73(12) . . ?
C00B C005 H005 107.1 . . ?
C00B C005 C006 108.51(11) . . ?
O002 C006 C005 120.41(14) . . ?
O002 C006 C00A 119.23(14) . . ?
C00A C006 C005 120.33(12) . . ?
O001 C007 C009 121.56(12) . . ?
O003 C007 O001 115.75(16) . . ?
O003 C007 C009 122.69(15) . . ?
O001 C008 C004 111.88(11) . . ?
O001 C008 C00E 111.74(12) . . ?
O001 C008 C00G 101.03(12) . . ?
C00E C008 C004 112.95(12) . . ?
C00E C008 C00G 108.29(14) . . ?
C00G C008 C004 110.25(13) . . ?
C007 C009 H00A 108.6 . . ?
C007 C009 H00B 108.6 . . ?
C007 C009 C00B 114.49(13) . . ?
H00A C009 H00B 107.6 . . ?
C00B C009 H00A 108.6 . . ?
C00B C009 H00B 108.6 . . ?
C006 C00A H00C 109.6 . . ?
C006 C00A H00D 109.6 . . ?
C006 C00A C00F 110.44(14) . . ?
H00C C00A H00D 108.1 . . ?
C00F C00A H00C 109.6 . . ?
C00F C00A H00D 109.6 . . ?
C005 C00B H00E 108.1 . . ?
C005 C00B H00F 108.1 . . ?
C009 C00B C005 116.74(12) . . ?
C009 C00B H00E 108.1 . . ?
C009 C00B H00F 108.1 . . ?
H00E C00B H00F 107.3 . . ?
C004 C00C H00G 109.1 . . ?
C004 C00C H00H 109.1 . . ?
H00G C00C H00H 107.8 . . ?
C00D C00C C004 112.60(13) . . ?
C00D C00C H00G 109.1 . . ?
C00D C00C H00H 109.1 . . ?
C00C C00D H00I 108.5 . . ?
C00C C00D H00J 108.5 . . ?
H00I C00D H00J 107.5 . . ?
C00F C00D C00C 115.13(13) . . ?
C00F C00D H00I 108.5 . . ?
C00F C00D H00J 108.5 . . ?
C008 C00E H00K 109.5 . . ?
C008 C00E H00L 109.5 . . ?
C008 C00E H00M 109.5 . . ?
H00K C00E H00L 109.5 . . ?
H00K C00E H00M 109.5 . . ?
H00L C00E H00M 109.5 . . ?
C00A C00F H00N 108.5 . . ?
C00A C00F H00O 108.5 . . ?
C00D C00F C00A 115.23(14) . . ?
C00D C00F H00N 108.5 . . ?
C00D C00F H00O 108.5 . . ?
H00N C00F H00O 107.5 . . ?
C008 C00G H00P 109.5 . . ?
C008 C00G H00Q 109.5 . . ?
C008 C00G H00R 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_ll-6-36-2
_database_code_depnum_ccdc_archive 'CCDC 2175797'
loop_
_audit_author_name
_audit_author_address
'Liang Li'
;Nankai University
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H24 O3)'
_chemical_formula_sum            'C34 H48 O6'
_chemical_formula_weight         552.72
_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                   11.4095(5)
_cell_length_b                   11.5799(5)
_cell_length_c                   11.8088(5)
_cell_angle_alpha                103.504(4)
_cell_angle_beta                 93.744(4)
_cell_angle_gamma                100.253(4)
_cell_volume                     1483.49(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4990
_cell_measurement_theta_min      4.0060
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17731
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  17.00   1.00    2.00    --   -1.30 -38.00 -60.00   69
  2  ω    -38.00  36.00   1.00    2.00    --    1.30 -82.00 -90.00   74
  3  ω     -1.00  25.00   1.00    2.00    --    1.30  38.00  90.00   26
  4  ω     29.00  76.00   1.00    2.00    --    1.30  38.00  90.00   47
  5  ω    -82.00  16.00   1.00    2.00    --    1.30 -38.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0448298000
_diffrn_orient_matrix_UB_12      -0.0088874000
_diffrn_orient_matrix_UB_13      -0.0382200000
_diffrn_orient_matrix_UB_21      0.0262083000
_diffrn_orient_matrix_UB_22      0.0625864000
_diffrn_orient_matrix_UB_23      0.0189423000
_diffrn_orient_matrix_UB_31      0.0366754000
_diffrn_orient_matrix_UB_32      -0.0116689000
_diffrn_orient_matrix_UB_33      0.0452165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6355
_reflns_number_total             7452
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.2575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1079
_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:
 C007(H007), C00A(H00A), C00J(H00), C00K(H0AA), C00M(H00M), C00Q(H00Q),
 C00T(H2AA), C00U(H00U)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00R,H00S), C00B(H00B,H00C), C00C(H00T,H00V), C00E(H00W,H00X), C00H(H00Y,
 H), C00O(H00D,H00E), C00V(H00I,H00J), C00W(H3AA,HA), C00X(H00K,H00L),
 C012(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H1AA), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00S(H00F,H00G,H00H), C00Y(H00N,H00O,H00P), C010(H01F,H01G,H01H), C011(H01I,
 H01J,H01K), C013(H01L,H01M,H01N), C014(H01C,H01D,H01E)
;
_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 0.62541(6) 0.76640(7) 0.34551(6) 0.01721(15) Uani 1 1 d . . . . .
O002 O 0.07321(7) 0.32325(7) -0.10835(6) 0.01758(16) Uani 1 1 d . . . . .
O003 O 0.13563(8) 0.46057(7) -0.20133(7) 0.02437(18) Uani 1 1 d . . . . .
O004 O 0.96491(8) 0.85416(8) 0.71253(7) 0.02585(18) Uani 1 1 d . . . . .
O005 O 0.38486(7) 0.28698(9) 0.24836(7) 0.0292(2) Uani 1 1 d . . . . .
O006 O 0.54731(9) 0.58243(8) 0.24880(8) 0.0327(2) Uani 1 1 d . . . . .
C007 C 0.47944(9) 0.22188(9) -0.03297(8) 0.01391(18) Uani 1 1 d . . . . .
H007 H 0.4780 0.2712 -0.0920 0.017 Uiso 1 1 calc R . . . .
C008 C 0.93290(9) 0.77085(9) 0.62568(8) 0.0163(2) Uani 1 1 d . . . . .
C009 C 0.36351(9) 0.12546(9) -0.05559(9) 0.01637(19) Uani 1 1 d . . . . .
H00R H 0.3710 0.0582 -0.1222 0.020 Uiso 1 1 calc R . . . .
H00S H 0.3555 0.0923 0.0142 0.020 Uiso 1 1 calc R . . . .
C00A C 0.81019(9) 0.84701(9) 0.48886(8) 0.01359(18) Uani 1 1 d . . . . .
H00A H 0.8506 0.9263 0.5428 0.016 Uiso 1 1 calc R . . . .
C00B C 0.88805(9) 0.82469(10) 0.38782(8) 0.01583(19) Uani 1 1 d . . . . .
H00B H 0.8886 0.8904 0.3470 0.019 Uiso 1 1 calc R . . . .
H00C H 0.8495 0.7477 0.3311 0.019 Uiso 1 1 calc R . . . .
C00C C 0.32567(9) 0.44947(9) 0.03378(9) 0.01651(19) Uani 1 1 d . . . . .
H00T H 0.3619 0.4133 -0.0365 0.020 Uiso 1 1 calc R . . . .
H00V H 0.3884 0.5138 0.0855 0.020 Uiso 1 1 calc R . . . .
C00D C 0.59629(9) 0.64800(10) 0.34128(9) 0.0187(2) Uani 1 1 d . . . . .
C00E C 0.24844(9) 0.16988(10) -0.08263(9) 0.0170(2) Uani 1 1 d . . . . .
H00W H 0.1866 0.0989 -0.1252 0.020 Uiso 1 1 calc R . . . .
H00X H 0.2649 0.2238 -0.1360 0.020 Uiso 1 1 calc R . . . .
C00F C 0.58973(9) 0.16535(9) -0.04045(9) 0.01622(19) Uani 1 1 d . . . . .
C00G C 0.39202(9) 0.31286(9) 0.15498(8) 0.01597(19) Uani 1 1 d . . . . .
C00H C 0.22389(9) 0.50725(9) -0.00425(9) 0.0168(2) Uani 1 1 d . . . . .
H00Y H 0.1754 0.5255 0.0618 0.020 Uiso 1 1 calc R . . . .
H H 0.2592 0.5851 -0.0211 0.020 Uiso 1 1 calc R . . . .
C00I C 0.07159(9) 0.26316(10) -0.01081(9) 0.0172(2) Uani 1 1 d . . . . .
C00J C 0.50327(9) 0.30834(9) 0.09277(8) 0.01423(19) Uani 1 1 d . . . . .
H00 H 0.5351 0.3919 0.0848 0.017 Uiso 1 1 calc R . . . .
C00K C 0.28579(9) 0.35158(9) 0.09838(8) 0.01500(19) Uani 1 1 d . . . . .
H0AA H 0.2427 0.3892 0.1640 0.018 Uiso 1 1 calc R . . . .
C00L C 0.14204(9) 0.42986(9) -0.11047(9) 0.01604(19) Uani 1 1 d . . . . .
C00M C 0.80708(9) 0.75237(9) 0.56251(8) 0.01483(19) Uani 1 1 d . . . . .
H00M H 0.7533 0.7735 0.6244 0.018 Uiso 1 1 calc R . . . .
C00N C 0.68418(9) 0.86437(9) 0.44721(8) 0.01498(19) Uani 1 1 d . . . . .
C00O C 1.01870(9) 0.81803(10) 0.42168(9) 0.0172(2) Uani 1 1 d . . . . .
H00D H 1.0513 0.8851 0.4915 0.021 Uiso 1 1 calc R . . . .
H00E H 1.0657 0.8322 0.3569 0.021 Uiso 1 1 calc R . . . .
C00P C 0.65590(9) 0.19127(10) 0.06295(9) 0.0178(2) Uani 1 1 d . . . . .
H1AA H 0.7282 0.1634 0.0744 0.021 Uiso 1 1 calc R . . . .
C00Q C 1.03933(9) 0.69889(9) 0.44860(8) 0.01572(19) Uani 1 1 d . . . . .
H00Q H 0.9882 0.6287 0.3896 0.019 Uiso 1 1 calc R . . . .
C00R C 1.16973(10) 0.68753(10) 0.44718(9) 0.0193(2) Uani 1 1 d . . . . .
C00S C 0.69318(10) 0.97451(10) 0.39566(9) 0.0197(2) Uani 1 1 d . . . . .
H00F H 0.7429 0.9651 0.3308 0.029 Uiso 1 1 calc GR . . . .
H00G H 0.7296 1.0479 0.4564 0.029 Uiso 1 1 calc GR . . . .
H00H H 0.6128 0.9812 0.3667 0.029 Uiso 1 1 calc GR . . . .
C00T C 0.19650(9) 0.23806(9) 0.02388(8) 0.01531(19) Uani 1 1 d . . . . .
H2AA H 0.1822 0.1811 0.0757 0.018 Uiso 1 1 calc R . . . .
C00U C 1.01479(9) 0.68812(10) 0.57527(9) 0.0167(2) Uani 1 1 d . . . . .
H00U H 0.9741 0.6028 0.5700 0.020 Uiso 1 1 calc R . . . .
C00V C 0.75547(9) 0.62186(10) 0.49405(9) 0.0185(2) Uani 1 1 d . . . . .
H00I H 0.7648 0.5673 0.5459 0.022 Uiso 1 1 calc R . . . .
H00J H 0.8028 0.6004 0.4276 0.022 Uiso 1 1 calc R . . . .
C00W C 0.60413(9) 0.26910(10) 0.15924(9) 0.0186(2) Uani 1 1 d . . . . .
H3AA H 0.6651 0.3402 0.2031 0.022 Uiso 1 1 calc R . . . .
HA H 0.5717 0.2225 0.2145 0.022 Uiso 1 1 calc R . . . .
C00X C 0.62274(9) 0.59903(10) 0.44608(10) 0.0201(2) Uani 1 1 d . . . . .
H00K H 0.5912 0.5105 0.4244 0.024 Uiso 1 1 calc R . . . .
H00L H 0.5783 0.6354 0.5099 0.024 Uiso 1 1 calc R . . . .
C00Y C 0.60127(10) 0.88064(11) 0.54375(9) 0.0214(2) Uani 1 1 d . . . . .
H00N H 0.5226 0.8875 0.5105 0.032 Uiso 1 1 calc GR . . . .
H00O H 0.6357 0.9544 0.6049 0.032 Uiso 1 1 calc GR . . . .
H00P H 0.5923 0.8104 0.5777 0.032 Uiso 1 1 calc GR . . . .
C00Z C 1.22213(10) 0.69514(10) 0.55345(10) 0.0204(2) Uani 1 1 d . . . . .
H00Z H 1.3037 0.6904 0.5687 0.025 Uiso 1 1 calc R . . . .
C010 C 0.61210(10) 0.08777(11) -0.15426(10) 0.0229(2) Uani 1 1 d . . . . .
H01F H 0.5504 0.0134 -0.1763 0.034 Uiso 1 1 calc GR . . . .
H01G H 0.6912 0.0670 -0.1457 0.034 Uiso 1 1 calc GR . . . .
H01H H 0.6093 0.1322 -0.2153 0.034 Uiso 1 1 calc GR . . . .
C011 C 0.01675(10) 0.33211(11) 0.09165(10) 0.0224(2) Uani 1 1 d . . . . .
H01I H 0.0678 0.4123 0.1241 0.034 Uiso 1 1 calc GR . . . .
H01J H 0.0104 0.2870 0.1524 0.034 Uiso 1 1 calc GR . . . .
H01K H -0.0632 0.3414 0.0644 0.034 Uiso 1 1 calc GR . . . .
C012 C 1.13890(10) 0.71203(11) 0.64664(9) 0.0227(2) Uani 1 1 d . . . . .
H01A H 1.1591 0.7953 0.6979 0.027 Uiso 1 1 calc R . . . .
H01B H 1.1416 0.6534 0.6953 0.027 Uiso 1 1 calc R . . . .
C013 C -0.01819(10) 0.14492(11) -0.06524(11) 0.0249(2) Uani 1 1 d . . . . .
H01L H -0.0960 0.1633 -0.0866 0.037 Uiso 1 1 calc GR . . . .
H01M H -0.0270 0.0951 -0.0085 0.037 Uiso 1 1 calc GR . . . .
H01N H 0.0109 0.1006 -0.1355 0.037 Uiso 1 1 calc GR . . . .
C014 C 1.22601(12) 0.66985(14) 0.33532(11) 0.0330(3) Uani 1 1 d . . . . .
H01C H 1.1833 0.5946 0.2805 0.049 Uiso 1 1 calc GR . . . .
H01D H 1.3101 0.6650 0.3512 0.049 Uiso 1 1 calc GR . . . .
H01E H 1.2215 0.7384 0.3008 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00D 1.3403(13) . ?
O001 C00N 1.4720(11) . ?
O002 C00I 1.4778(12) . ?
O002 C00L 1.3465(13) . ?
O003 C00L 1.2084(13) . ?
O004 C008 1.2163(13) . ?
O005 C00G 1.2125(12) . ?
O006 C00D 1.2097(13) . ?
C007 H007 1.0000 . ?
C007 C009 1.5350(13) . ?
C007 C00F 1.5167(14) . ?
C007 C00J 1.5611(13) . ?
C008 C00M 1.5294(13) . ?
C008 C00U 1.5067(15) . ?
C009 H00R 0.9900 . ?
C009 H00S 0.9900 . ?
C009 C00E 1.5338(14) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.5349(13) . ?
C00A C00M 1.5473(13) . ?
C00A C00N 1.5511(13) . ?
C00B H00B 0.9900 . ?
C00B H00C 0.9900 . ?
C00B C00O 1.5380(14) . ?
C00C H00T 0.9900 . ?
C00C H00V 0.9900 . ?
C00C C00H 1.5319(13) . ?
C00C C00K 1.5295(14) . ?
C00D C00X 1.5114(15) . ?
C00E H00W 0.9900 . ?
C00E H00X 0.9900 . ?
C00E C00T 1.5351(14) . ?
C00F C00P 1.3338(14) . ?
C00F C010 1.4970(15) . ?
C00G C00J 1.5104(14) . ?
C00G C00K 1.5311(13) . ?
C00H H00Y 0.9900 . ?
C00H H 0.9900 . ?
C00H C00L 1.5075(14) . ?
C00I C00T 1.5525(13) . ?
C00I C011 1.5227(15) . ?
C00I C013 1.5300(15) . ?
C00J H00 1.0000 . ?
C00J C00W 1.5432(13) . ?
C00K H0AA 1.0000 . ?
C00K C00T 1.5512(14) . ?
C00M H00M 1.0000 . ?
C00M C00V 1.5280(14) . ?
C00N C00S 1.5270(14) . ?
C00N C00Y 1.5276(14) . ?
C00O H00D 0.9900 . ?
C00O H00E 0.9900 . ?
C00O C00Q 1.5396(14) . ?
C00P H1AA 0.9500 . ?
C00P C00W 1.5009(15) . ?
C00Q H00Q 1.0000 . ?
C00Q C00R 1.5175(14) . ?
C00Q C00U 1.5688(14) . ?
C00R C00Z 1.3310(15) . ?
C00R C014 1.4935(16) . ?
C00S H00F 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00T H2AA 1.0000 . ?
C00U H00U 1.0000 . ?
C00U C012 1.5452(14) . ?
C00V H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00V C00X 1.5360(14) . ?
C00W H3AA 0.9900 . ?
C00W HA 0.9900 . ?
C00X H00K 0.9900 . ?
C00X H00L 0.9900 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.5010(16) . ?
C010 H01F 0.9800 . ?
C010 H01G 0.9800 . ?
C010 H01H 0.9800 . ?
C011 H01I 0.9800 . ?
C011 H01J 0.9800 . ?
C011 H01K 0.9800 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01L 0.9800 . ?
C013 H01M 0.9800 . ?
C013 H01N 0.9800 . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 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
C00D O001 C00N 126.79(8) . . ?
C00L O002 C00I 126.95(8) . . ?
C009 C007 H007 109.2 . . ?
C009 C007 C00J 114.72(8) . . ?
C00F C007 H007 109.2 . . ?
C00F C007 C009 111.77(8) . . ?
C00F C007 C00J 102.43(7) . . ?
C00J C007 H007 109.2 . . ?
O004 C008 C00M 119.01(9) . . ?
O004 C008 C00U 122.19(9) . . ?
C00U C008 C00M 118.75(9) . . ?
C007 C009 H00R 108.4 . . ?
C007 C009 H00S 108.4 . . ?
H00R C009 H00S 107.5 . . ?
C00E C009 C007 115.30(8) . . ?
C00E C009 H00R 108.4 . . ?
C00E C009 H00S 108.4 . . ?
C00B C00A H00A 105.8 . . ?
C00B C00A C00M 112.80(8) . . ?
C00B C00A C00N 112.14(7) . . ?
C00M C00A H00A 105.8 . . ?
C00M C00A C00N 113.64(8) . . ?
C00N C00A H00A 105.8 . . ?
C00A C00B H00B 108.2 . . ?
C00A C00B H00C 108.2 . . ?
C00A C00B C00O 116.23(8) . . ?
H00B C00B H00C 107.4 . . ?
C00O C00B H00B 108.2 . . ?
C00O C00B H00C 108.2 . . ?
H00T C00C H00V 107.7 . . ?
C00H C00C H00T 108.8 . . ?
C00H C00C H00V 108.8 . . ?
C00K C00C H00T 108.8 . . ?
C00K C00C H00V 108.8 . . ?
C00K C00C C00H 113.82(8) . . ?
O001 C00D C00X 121.99(9) . . ?
O006 C00D O001 116.20(10) . . ?
O006 C00D C00X 121.81(10) . . ?
C009 C00E H00W 108.3 . . ?
C009 C00E H00X 108.3 . . ?
C009 C00E C00T 115.79(8) . . ?
H00W C00E H00X 107.4 . . ?
C00T C00E H00W 108.3 . . ?
C00T C00E H00X 108.3 . . ?
C00P C00F C007 112.17(9) . . ?
C00P C00F C010 127.47(10) . . ?
C010 C00F C007 120.34(9) . . ?
O005 C00G C00J 121.78(9) . . ?
O005 C00G C00K 119.32(9) . . ?
C00J C00G C00K 118.90(8) . . ?
C00C C00H H00Y 108.7 . . ?
C00C C00H H 108.7 . . ?
H00Y C00H H 107.6 . . ?
C00L C00H C00C 114.39(8) . . ?
C00L C00H H00Y 108.7 . . ?
C00L C00H H 108.7 . . ?
O002 C00I C00T 112.05(8) . . ?
O002 C00I C011 110.97(8) . . ?
O002 C00I C013 101.22(8) . . ?
C011 C00I C00T 113.78(8) . . ?
C011 C00I C013 106.86(9) . . ?
C013 C00I C00T 111.13(9) . . ?
C007 C00J H00 107.5 . . ?
C00G C00J C007 113.54(8) . . ?
C00G C00J H00 107.5 . . ?
C00G C00J C00W 113.87(8) . . ?
C00W C00J C007 106.61(8) . . ?
C00W C00J H00 107.5 . . ?
C00C C00K C00G 112.37(8) . . ?
C00C C00K H0AA 106.4 . . ?
C00C C00K C00T 114.84(8) . . ?
C00G C00K H0AA 106.4 . . ?
C00G C00K C00T 109.79(8) . . ?
C00T C00K H0AA 106.4 . . ?
O002 C00L C00H 121.44(9) . . ?
O003 C00L O002 117.09(9) . . ?
O003 C00L C00H 121.47(10) . . ?
C008 C00M C00A 107.52(8) . . ?
C008 C00M H00M 106.7 . . ?
C00A C00M H00M 106.7 . . ?
C00V C00M C008 114.12(8) . . ?
C00V C00M C00A 114.52(8) . . ?
C00V C00M H00M 106.7 . . ?
O001 C00N C00A 111.91(8) . . ?
O001 C00N C00S 101.13(7) . . ?
O001 C00N C00Y 110.47(8) . . ?
C00S C00N C00A 111.08(8) . . ?
C00S C00N C00Y 107.40(9) . . ?
C00Y C00N C00A 114.00(8) . . ?
C00B C00O H00D 108.2 . . ?
C00B C00O H00E 108.2 . . ?
C00B C00O C00Q 116.36(8) . . ?
H00D C00O H00E 107.4 . . ?
C00Q C00O H00D 108.2 . . ?
C00Q C00O H00E 108.2 . . ?
C00F C00P H1AA 123.6 . . ?
C00F C00P C00W 112.86(9) . . ?
C00W C00P H1AA 123.6 . . ?
C00O C00Q H00Q 109.4 . . ?
C00O C00Q C00U 114.25(8) . . ?
C00R C00Q C00O 111.89(8) . . ?
C00R C00Q H00Q 109.4 . . ?
C00R C00Q C00U 102.10(8) . . ?
C00U C00Q H00Q 109.4 . . ?
C00Z C00R C00Q 112.26(10) . . ?
C00Z C00R C014 126.92(10) . . ?
C014 C00R C00Q 120.82(9) . . ?
C00N C00S H00F 109.5 . . ?
C00N C00S H00G 109.5 . . ?
C00N C00S H00H 109.5 . . ?
H00F C00S H00G 109.5 . . ?
H00F C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00E C00T C00I 111.70(8) . . ?
C00E C00T C00K 113.20(8) . . ?
C00E C00T H2AA 105.7 . . ?
C00I C00T H2AA 105.7 . . ?
C00K C00T C00I 113.86(8) . . ?
C00K C00T H2AA 105.7 . . ?
C008 C00U C00Q 110.93(8) . . ?
C008 C00U H00U 108.2 . . ?
C008 C00U C012 114.95(9) . . ?
C00Q C00U H00U 108.2 . . ?
C012 C00U C00Q 106.29(8) . . ?
C012 C00U H00U 108.2 . . ?
C00M C00V H00I 108.7 . . ?
C00M C00V H00J 108.7 . . ?
C00M C00V C00X 114.21(9) . . ?
H00I C00V H00J 107.6 . . ?
C00X C00V H00I 108.7 . . ?
C00X C00V H00J 108.7 . . ?
C00J C00W H3AA 111.1 . . ?
C00J C00W HA 111.1 . . ?
C00P C00W C00J 103.20(8) . . ?
C00P C00W H3AA 111.1 . . ?
C00P C00W HA 111.1 . . ?
H3AA C00W HA 109.1 . . ?
C00D C00X C00V 115.84(9) . . ?
C00D C00X H00K 108.3 . . ?
C00D C00X H00L 108.3 . . ?
C00V C00X H00K 108.3 . . ?
C00V C00X H00L 108.3 . . ?
H00K C00X H00L 107.4 . . ?
C00N C00Y H00N 109.5 . . ?
C00N C00Y H00O 109.5 . . ?
C00N C00Y H00P 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
H00N C00Y H00P 109.5 . . ?
H00O C00Y H00P 109.5 . . ?
C00R C00Z H00Z 123.5 . . ?
C00R C00Z C012 112.96(10) . . ?
C012 C00Z H00Z 123.5 . . ?
C00F C010 H01F 109.5 . . ?
C00F C010 H01G 109.5 . . ?
C00F C010 H01H 109.5 . . ?
H01F C010 H01G 109.5 . . ?
H01F C010 H01H 109.5 . . ?
H01G C010 H01H 109.5 . . ?
C00I C011 H01I 109.5 . . ?
C00I C011 H01J 109.5 . . ?
C00I C011 H01K 109.5 . . ?
H01I C011 H01J 109.5 . . ?
H01I C011 H01K 109.5 . . ?
H01J C011 H01K 109.5 . . ?
C00U C012 H01A 111.1 . . ?
C00U C012 H01B 111.1 . . ?
C00Z C012 C00U 103.08(8) . . ?
C00Z C012 H01A 111.1 . . ?
C00Z C012 H01B 111.1 . . ?
H01A C012 H01B 109.1 . . ?
C00I C013 H01L 109.5 . . ?
C00I C013 H01M 109.5 . . ?
C00I C013 H01N 109.5 . . ?
H01L C013 H01M 109.5 . . ?
H01L C013 H01N 109.5 . . ?
H01M C013 H01N 109.5 . . ?
C00R C014 H01C 109.5 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.671
