# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_myc-68
_database_code_depnum_ccdc_archive 'CCDC 2401500'
loop_
_audit_author_name
_audit_author_address
'Jian Cai'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-11-09 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 O3'
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 O6 '
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                   7.47550(10)
_cell_length_b                   8.02370(10)
_cell_length_c                   11.3950(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.176(2)
_cell_angle_gamma                90
_cell_volume                     680.698(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4995
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      73.0090
_cell_measurement_theta_min      6.7980
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77860
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5997
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.761
_diffrn_reflns_theta_min         5.944
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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    -33.00   0.00   0.50    0.50    --    0.00 -82.00  60.00   66
  2  ω      1.00  26.00   0.50    0.50    --    0.00 -77.00   0.00   50
  3  ω     -6.00  24.00   0.50    0.50    --    0.00 -82.00  90.00   60
  4  ω    -45.00 -20.00   0.50    0.50    --    0.00 -77.00   0.00   50
  5  ω    -21.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  104
  6  ω     24.00  89.00   0.50    0.50    --    0.00  38.00-150.00  130
  7  ω     77.00 111.00   0.50    1.41    --   94.60  15.00 -30.00   68
  8  ω    145.00 171.00   0.50    1.41    --   94.60  82.00-180.00   52
  9  ω     71.00 151.00   0.50    1.41    --   94.60  61.00-150.00  160
 10  ω    144.00 181.00   0.50    1.41    --   94.60  82.00  90.00   74
 11  ω      6.00  31.00   0.50    1.41    --   94.60 -82.00  90.00   50
 12  ω    158.00 183.00   0.50    1.41    --   94.60  61.00-150.00   50
 13  ω     17.00 116.00   0.50    1.41    --   94.60 -61.00-180.00  198
 14  ω     78.00 118.00   0.50    1.41    --   94.60  30.00  30.00   80
 15  ω     87.00 140.00   0.50    1.41    --   94.60  82.00  90.00  106
 16  ω     76.00 109.00   0.50    1.41    --   94.60  45.00-150.00   66
 17  ω     60.00  99.00   0.50    1.41    --   94.60 -61.00  60.00   78
 18  ω      5.00  37.00   0.50    1.41    --   94.60 -61.00  60.00   64
 19  ω    123.00 184.00   0.50    1.41    --   94.60  30.00  30.00  122
 20  ω     72.00 111.00   0.50    1.41    --   94.60  61.00-120.00   78
 21  ω    154.00 181.00   0.50    1.41    --   94.60  61.00-120.00   54
 22  ω    117.00 143.00   0.50    1.41    --   94.60  82.00-180.00   52
 23  ω    122.00 162.00   0.50    1.41    --   94.60  15.00 -30.00   80
 24  ω     11.00 125.00   0.50    1.41    --   94.60 -82.00-180.00  228
 25  ω     45.00 101.00   0.50    1.41    --   94.60 -82.00  90.00  112
 26  ω     87.00 174.00   0.50    1.41    --   94.60  30.00  60.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0735176000
_diffrn_orient_matrix_UB_12      0.1677059000
_diffrn_orient_matrix_UB_13      0.0491431000
_diffrn_orient_matrix_UB_21      -0.0048790000
_diffrn_orient_matrix_UB_22      0.0695762000
_diffrn_orient_matrix_UB_23      -0.1262153000
_diffrn_orient_matrix_UB_31      -0.1934380000
_diffrn_orient_matrix_UB_32      0.0623246000
_diffrn_orient_matrix_UB_33      0.0087711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                2552
_reflns_number_total             2602
_reflns_odcompleteness_completeness 99.92
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       0.0098(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0307
_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)+(0.0542P)²+0.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C15A-C14 \\sim C15-C14
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C17-C16A \\sim C17-C16
 with sigma of 0.02
3. Others
 Sof(H14C)=Sof(H14D)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C14(H14C,H14D)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C15(H15), C16(H16), C16A(H16A), C15A(H15A)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C17(H17D,H17E,H17F)
4.e Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12)
;
_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
O9 O 0.37320(16) 0.62723(17) 0.48554(11) 0.0270(3) Uani 1 1 d . . . . .
O11 O 0.99631(17) 0.5662(2) 0.47596(13) 0.0357(3) Uani 1 1 d . . . . .
H11 H 1.087826 0.613433 0.453908 0.054 Uiso 1 1 calc R U . . .
O12 O 0.91409(17) 0.4212(2) 0.67562(13) 0.0364(4) Uani 1 1 d . . . . .
H12 H 0.952886 0.452768 0.612351 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4620(2) 0.5795(2) 0.59134(15) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.6389(2) 0.5347(2) 0.58057(15) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.3825(2) 0.5719(2) 0.69598(16) 0.0265(4) Uani 1 1 d . . . . .
H7 H 0.261461 0.605423 0.700423 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6780(2) 0.5478(2) 0.45341(15) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.695440 0.433644 0.421063 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7415(2) 0.4751(2) 0.67956(16) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.5014(2) 0.6230(2) 0.39499(15) 0.0237(4) Uani 1 1 d . . . . .
H1 H 0.525091 0.739734 0.369808 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8388(2) 0.6564(2) 0.43195(17) 0.0286(4) Uani 1 1 d . . . . .
H10A H 0.841304 0.678991 0.346698 0.034 Uiso 1 1 calc R U . . .
H10B H 0.832086 0.764103 0.473739 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6648(2) 0.4646(3) 0.78624(17) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.734628 0.423783 0.853947 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4877(2) 0.5127(2) 0.79557(15) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.4178(3) 0.5273(3) 0.29062(17) 0.0339(4) Uani 1 1 d . . . . .
H18A H 0.393810 0.412706 0.314468 0.051 Uiso 1 1 calc R U . . .
H18B H 0.500267 0.526023 0.228469 0.051 Uiso 1 1 calc R U . . .
H18C H 0.304865 0.580824 0.260902 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4083(3) 0.4971(3) 0.91289(17) 0.0363(5) Uani 1 1 d . . . . .
H13A H 0.363286 0.607484 0.935495 0.044 Uiso 1 1 calc R U . . .
H13B H 0.504238 0.463189 0.973820 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2553(3) 0.3712(3) 0.91053(18) 0.0447(6) Uani 1 1 d D . . . .
H14A H 0.154696 0.411332 0.855297 0.054 Uiso 0.802(9) 1 calc R U P A 1
H14B H 0.297098 0.264016 0.879713 0.054 Uiso 0.802(9) 1 calc R U P A 1
H14C H 0.302007 0.258737 0.931953 0.054 Uiso 0.198(9) 1 calc R U P A 2
H14D H 0.189850 0.366004 0.831117 0.054 Uiso 0.198(9) 1 calc R U P A 2
C15 C 0.1869(4) 0.3410(4) 1.0284(2) 0.0321(8) Uani 0.802(9) 1 d D . P A 1
H15 H 0.253772 0.269315 1.082317 0.039 Uiso 0.802(9) 1 calc R U P A 1
C16 C 0.0376(4) 0.4094(6) 1.0611(3) 0.0382(9) Uani 0.802(9) 1 d D . P A 1
H16 H -0.028056 0.480212 1.005914 0.046 Uiso 0.802(9) 1 calc R U P A 1
C17 C -0.0362(4) 0.3841(4) 1.1784(2) 0.0557(7) Uani 1 1 d D . . . .
H17A H -0.161920 0.348554 1.165830 0.084 Uiso 0.802(9) 1 calc R U P A 1
H17B H -0.028846 0.488906 1.222670 0.084 Uiso 0.802(9) 1 calc R U P A 1
H17C H 0.034054 0.298248 1.222977 0.084 Uiso 0.802(9) 1 calc R U P A 1
H17D H -0.150271 0.323227 1.168776 0.084 Uiso 0.198(9) 1 calc R U P A 2
H17E H -0.059911 0.504192 1.175243 0.084 Uiso 0.198(9) 1 calc R U P A 2
H17F H 0.027811 0.355645 1.254584 0.084 Uiso 0.198(9) 1 calc R U P A 2
C16A C 0.072(2) 0.3388(18) 1.0851(15) 0.044(4) Uani 0.198(9) 1 d D . P A 2
H16A H 0.108261 0.225538 1.081242 0.053 Uiso 0.198(9) 1 calc R U P A 2
C15A C 0.1236(17) 0.438(2) 1.0071(11) 0.045(4) Uani 0.198(9) 1 d D . P A 2
H15A H 0.085113 0.550398 1.005322 0.054 Uiso 0.198(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 C8 1.377(2) . ?
O9 C1 1.4708(19) . ?
O11 H11 0.8400 . ?
O11 C10 1.434(2) . ?
O12 H12 0.8400 . ?
O12 C4 1.365(2) . ?
C8 C3 1.387(2) . ?
C8 C7 1.380(2) . ?
C3 C2 1.507(2) . ?
C3 C4 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(3) . ?
C2 H2 1.0000 . ?
C2 C1 1.546(2) . ?
C2 C10 1.523(2) . ?
C4 C5 1.393(3) . ?
C1 H1 1.0000 . ?
C1 C18 1.503(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C13 1.516(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.499(3) . ?
C14 C15A 1.631(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.327(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.505(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C17 C16A 1.440(13) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.276(19) . ?
C15A H15A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O9 C1 108.35(12) . . ?
C10 O11 H11 109.5 . . ?
C4 O12 H12 109.5 . . ?
O9 C8 C3 112.50(14) . . ?
O9 C8 C7 123.91(15) . . ?
C7 C8 C3 123.56(16) . . ?
C8 C3 C2 109.64(14) . . ?
C8 C3 C4 118.57(15) . . ?
C4 C3 C2 131.54(15) . . ?
C8 C7 H7 121.3 . . ?
C8 C7 C6 117.40(16) . . ?
C6 C7 H7 121.3 . . ?
C3 C2 H2 109.5 . . ?
C3 C2 C1 102.07(13) . . ?
C3 C2 C10 114.74(14) . . ?
C1 C2 H2 109.5 . . ?
C10 C2 H2 109.5 . . ?
C10 C2 C1 111.27(14) . . ?
O12 C4 C3 122.42(16) . . ?
O12 C4 C5 118.31(16) . . ?
C3 C4 C5 119.23(16) . . ?
O9 C1 C2 106.97(13) . . ?
O9 C1 H1 108.8 . . ?
O9 C1 C18 108.42(14) . . ?
C2 C1 H1 108.8 . . ?
C18 C1 C2 114.77(15) . . ?
C18 C1 H1 108.8 . . ?
O11 C10 C2 106.88(14) . . ?
O11 C10 H10A 110.3 . . ?
O11 C10 H10B 110.3 . . ?
C2 C10 H10A 110.3 . . ?
C2 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.28(17) . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C13 120.39(16) . . ?
C5 C6 C7 119.93(16) . . ?
C5 C6 C13 119.66(17) . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C13 H13A 109.0 . . ?
C6 C13 H13B 109.0 . . ?
C6 C13 C14 113.07(16) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 H14C 110.6 . . ?
C13 C14 H14D 110.6 . . ?
C13 C14 C15A 105.6(5) . . ?
H14A C14 H14B 107.6 . . ?
H14C C14 H14D 108.7 . . ?
C15 C14 C13 114.03(18) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C15A C14 H14C 110.6 . . ?
C15A C14 H14D 110.6 . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 117.3 . . ?
C15 C16 C17 125.3(4) . . ?
C17 C16 H16 117.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16A C17 H17D 109.5 . . ?
C16A C17 H17E 109.5 . . ?
C16A C17 H17F 109.5 . . ?
C17 C16A H16A 117.2 . . ?
C15A C16A C17 125.6(14) . . ?
C15A C16A H16A 117.2 . . ?
C14 C15A H15A 119.8 . . ?
C16A C15A C14 120.4(13) . . ?
C16A C15A H15A 119.8 . . ?

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
O9 C8 C3 C2 -1.62(19) . . . . ?
O9 C8 C3 C4 -176.54(15) . . . . ?
O9 C8 C7 C6 176.76(16) . . . . ?
O12 C4 C5 C6 -178.06(18) . . . . ?
C8 O9 C1 C2 6.17(17) . . . . ?
C8 O9 C1 C18 130.46(16) . . . . ?
C8 C3 C2 C1 5.14(18) . . . . ?
C8 C3 C2 C10 125.61(16) . . . . ?
C8 C3 C4 O12 177.01(17) . . . . ?
C8 C3 C4 C5 -0.9(3) . . . . ?
C8 C7 C6 C5 0.0(3) . . . . ?
C8 C7 C6 C13 -178.61(16) . . . . ?
C3 C8 C7 C6 -1.1(2) . . . . ?
C3 C2 C1 O9 -6.70(17) . . . . ?
C3 C2 C1 C18 -127.00(16) . . . . ?
C3 C2 C10 O11 72.00(18) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C7 C8 C3 C2 176.43(16) . . . . ?
C7 C8 C3 C4 1.5(2) . . . . ?
C7 C6 C13 C14 63.6(3) . . . . ?
C2 C3 C4 O12 3.4(3) . . . . ?
C2 C3 C4 C5 -174.49(18) . . . . ?
C4 C3 C2 C1 179.18(19) . . . . ?
C4 C3 C2 C10 -60.4(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C4 C5 C6 C13 179.18(18) . . . . ?
C1 O9 C8 C3 -2.97(19) . . . . ?
C1 O9 C8 C7 178.99(15) . . . . ?
C1 C2 C10 O11 -172.75(15) . . . . ?
C10 C2 C1 O9 -129.56(15) . . . . ?
C10 C2 C1 C18 110.14(18) . . . . ?
C5 C6 C13 C14 -115.0(2) . . . . ?
C6 C13 C14 C15 174.2(2) . . . . ?
C6 C13 C14 C15A -150.5(6) . . . . ?
C13 C14 C15 C16 101.1(3) . . . . ?
C13 C14 C15A C16A -130.2(13) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C17 C16A C15A C14 176.7(11) . . . . ?


_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_myc73
_database_code_depnum_ccdc_archive 'CCDC 2401501'
loop_
_audit_author_name
_audit_author_address
'Jian Cai'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-11-09 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 O3'
_chemical_formula_sum            'C15 H18 O3'
_chemical_formula_weight         246.29
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.4251(7)
_cell_length_b                   8.8512(12)
_cell_length_c                   32.998(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.120(18)
_cell_angle_gamma                90
_cell_volume                     1290.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    99.8(7)
_cell_measurement_theta_max      73.1540
_cell_measurement_theta_min      5.1590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62991
_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            'clear light colourless'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.205
_diffrn_reflns_theta_min         5.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(7)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  11.00   0.50    3.00    --    0.00 -82.00 -90.00   86
  2  ω    -26.00  25.00   0.50    3.00    --    0.00 -82.00  60.00  102
  3  ω     14.00  62.00   0.50    3.00    --    0.00  57.00  30.00   96
  4  ω    -32.00  29.00   0.50    3.00    --    0.00 -82.00 -30.00  122
  5  ω    -30.00  19.00   0.50    3.00    --    0.00 -82.00-150.00   98
  6  ω     28.00 110.00   0.50   10.00    --   94.60 -45.00 150.00  164
  7  ω     15.00 114.00   0.50   10.00    --   94.60 -82.00 -60.00  198
  8  ω     96.00 181.00   0.50   10.00    --   94.60  82.00 120.00  170
  9  ω     32.00 123.00   0.50   10.00    --   94.60 -77.00-180.00  182
 10  ω     66.00  91.00   0.50   10.00    --   94.60 -82.00-150.00   50
 11  ω     11.00  83.00   0.50   10.00    --   94.60 -61.00 -60.00  144
 12  ω     80.00 125.00   0.50   10.00    --   94.60 -82.00  90.00   90
 13  ω     93.00 149.00   0.50   10.00    --   94.60  82.00-120.00  112
 14  ω      6.00 112.00   0.50   10.00    --   94.60 -61.00  30.00  212
 15  ω     72.00 124.00   0.50   10.00    --   94.60 -82.00  30.00  104
 16  ω      6.00  62.00   0.50   10.00    --   94.60 -82.00  30.00  112
 17  ω     79.00 127.00   0.50   10.00    --   94.60  30.00 150.00   96
 18  ω    150.00 176.00   0.50   10.00    --   94.60  30.00 150.00   52
 19  ω     77.00 150.00   0.50   10.00    --   94.60  61.00 150.00  146
 20  ω      9.00  48.00   0.50   10.00    --   94.60 -82.00  90.00   78
 21  ω      5.00  33.00   0.50   10.00    --   94.60 -82.00-120.00   56
 22  ω     72.00  97.00   0.50   10.00    --   94.60 -82.00-120.00   50
 23  ω     82.00 107.00   0.50   10.00    --   94.60 -82.00 -30.00   50
 24  ω     82.00 107.00   0.50   10.00    --   94.60 -82.00  60.00   50
 25  ω     89.00 163.00   0.50   10.00    --   94.60  45.00-120.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2088663000
_diffrn_orient_matrix_UB_12      -0.0446719000
_diffrn_orient_matrix_UB_13      0.0369232000
_diffrn_orient_matrix_UB_21      0.2455791000
_diffrn_orient_matrix_UB_22      -0.0481027000
_diffrn_orient_matrix_UB_23      -0.0286144000
_diffrn_orient_matrix_UB_31      0.1319910000
_diffrn_orient_matrix_UB_32      0.1614227000
_diffrn_orient_matrix_UB_33      0.0016124000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1934
_reflns_number_total             2575
_reflns_odcompleteness_completeness 99.68
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1141
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1607P)²+2.3278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2956
_refine_ls_wR_factor_ref         0.3121
_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 Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C00B(H00A,H00B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C10(H10A,H10B,H10C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8393(7) 0.7233(3) 0.28373(8) 0.0376(8) Uani 1 1 d . . . . .
H1 H 0.722690 0.653676 0.275468 0.056 Uiso 1 1 calc R U . . .
O3 O 0.8439(7) 1.1276(3) 0.37239(9) 0.0394(8) Uani 1 1 d . . . . .
O2 O 0.9623(7) 0.9796(3) 0.24085(9) 0.0377(8) Uani 1 1 d . . . . .
H2 H 0.849656 0.910934 0.249022 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7477(10) 0.7772(4) 0.32012(12) 0.0316(9) Uani 1 1 d . . . . .
C9 C 0.7430(10) 0.9812(4) 0.36751(12) 0.0343(10) Uani 1 1 d . . . . .
C4 C 0.8421(9) 0.9232(5) 0.33126(12) 0.0317(9) Uani 1 1 d . . . . .
C7 C 0.4828(10) 0.7566(5) 0.38232(12) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.5711(10) 0.6963(5) 0.34540(12) 0.0350(10) Uani 1 1 d . . . . .
H6 H 0.507464 0.597340 0.337730 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3013(10) 0.6595(5) 0.40893(13) 0.0343(10) Uani 1 1 d . . . . .
H11A H 0.141537 0.607324 0.392064 0.041 Uiso 1 1 calc R U . . .
H11B H 0.200885 0.724217 0.428646 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5690(10) 0.9032(5) 0.39375(12) 0.0354(10) Uani 1 1 d . . . . .
H8 H 0.510221 0.946764 0.418424 0.042 Uiso 1 1 calc R U . . .
C00B C 1.1628(10) 1.0307(5) 0.27410(13) 0.0362(10) Uani 1 1 d . . . . .
H00A H 1.245726 1.130849 0.267237 0.043 Uiso 1 1 calc R U . . .
H00B H 1.334548 0.959446 0.277667 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0101(10) 1.0425(5) 0.31272(12) 0.0339(10) Uani 1 1 d . . . . .
C14 C 0.3377(12) 0.2810(5) 0.45305(14) 0.0419(11) Uani 1 1 d . . . . .
H14 H 0.473111 0.240795 0.434455 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3207(11) 0.4313(5) 0.45577(13) 0.0380(10) Uani 1 1 d . . . . .
H13 H 0.184316 0.471883 0.474184 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4986(10) 0.5406(5) 0.43222(13) 0.0366(10) Uani 1 1 d . . . . .
H12A H 0.616197 0.483862 0.412583 0.044 Uiso 1 1 calc R U . . .
H12B H 0.644441 0.593456 0.451115 0.044 Uiso 1 1 calc R U . . .
C2 C 1.0018(11) 1.1623(5) 0.33848(13) 0.0387(10) Uani 1 1 d . . . . .
C15 C 0.1638(12) 0.1715(5) 0.47649(15) 0.0476(12) Uani 1 1 d . . . . .
H15A H 0.061798 0.099332 0.457841 0.071 Uiso 1 1 calc R U . . .
H15B H 0.012664 0.225633 0.491556 0.071 Uiso 1 1 calc R U . . .
H15C H 0.302024 0.117125 0.495574 0.071 Uiso 1 1 calc R U . . .
C10 C 1.1280(13) 1.3155(5) 0.33807(15) 0.0474(12) Uani 1 1 d . . . . .
H10A H 0.967007 1.389138 0.342095 0.071 Uiso 1 1 calc R U . . .
H10B H 1.215777 1.334186 0.311894 0.071 Uiso 1 1 calc R U . . .
H10C H 1.285680 1.325590 0.359933 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C5 1.373(5) . ?
O3 C9 1.377(5) . ?
O3 C2 1.386(5) . ?
O2 H2 0.8400 . ?
O2 C00B 1.445(5) . ?
C5 C4 1.401(5) . ?
C5 C6 1.375(6) . ?
C9 C4 1.394(6) . ?
C9 C8 1.375(6) . ?
C4 C3 1.446(6) . ?
C7 C6 1.405(6) . ?
C7 C11 1.494(6) . ?
C7 C8 1.398(6) . ?
C6 H6 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.545(6) . ?
C8 H8 0.9500 . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C3 1.478(6) . ?
C3 C2 1.360(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.336(6) . ?
C14 C15 1.481(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.492(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 C10 1.467(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C5 O1 H1 109.5 . . ?
C9 O3 C2 106.8(3) . . ?
C00B O2 H2 109.5 . . ?
O1 C5 C4 116.8(4) . . ?
O1 C5 C6 123.6(4) . . ?
C6 C5 C4 119.5(4) . . ?
O3 C9 C4 109.4(4) . . ?
C8 C9 O3 126.0(4) . . ?
C8 C9 C4 124.6(4) . . ?
C5 C4 C3 135.7(4) . . ?
C9 C4 C5 117.5(4) . . ?
C9 C4 C3 106.7(4) . . ?
C6 C7 C11 118.3(4) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 C11 121.5(4) . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C7 C11 H11A 109.2 . . ?
C7 C11 H11B 109.2 . . ?
C7 C11 C12 112.2(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
O2 C00B H00A 109.1 . . ?
O2 C00B H00B 109.1 . . ?
O2 C00B C3 112.7(4) . . ?
H00A C00B H00B 107.8 . . ?
C3 C00B H00A 109.1 . . ?
C3 C00B H00B 109.1 . . ?
C4 C3 C00B 125.6(4) . . ?
C2 C3 C4 105.8(4) . . ?
C2 C3 C00B 128.5(4) . . ?
C13 C14 H14 117.1 . . ?
C13 C14 C15 125.7(5) . . ?
C15 C14 H14 117.1 . . ?
C14 C13 H13 117.4 . . ?
C14 C13 C12 125.3(5) . . ?
C12 C13 H13 117.4 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 C11 113.6(4) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C2 C10 114.9(4) . . ?
C3 C2 O3 111.3(4) . . ?
C3 C2 C10 133.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 C5 C4 C9 178.0(4) . . . . ?
O1 C5 C4 C3 3.5(7) . . . . ?
O1 C5 C6 C7 -179.9(4) . . . . ?
O3 C9 C4 C5 -176.8(4) . . . . ?
O3 C9 C4 C3 -0.8(5) . . . . ?
O3 C9 C8 C7 178.0(4) . . . . ?
O2 C00B C3 C4 54.0(5) . . . . ?
O2 C00B C3 C2 -127.7(5) . . . . ?
C5 C4 C3 C00B -6.4(8) . . . . ?
C5 C4 C3 C2 175.0(5) . . . . ?
C9 O3 C2 C3 -1.2(5) . . . . ?
C9 O3 C2 C10 179.9(4) . . . . ?
C9 C4 C3 C00B 178.7(4) . . . . ?
C9 C4 C3 C2 0.1(5) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C4 C9 C8 C7 -1.3(6) . . . . ?
C4 C3 C2 O3 0.7(5) . . . . ?
C4 C3 C2 C10 179.3(5) . . . . ?
C7 C11 C12 C13 -174.0(4) . . . . ?
C6 C5 C4 C9 -1.8(6) . . . . ?
C6 C5 C4 C3 -176.3(4) . . . . ?
C6 C7 C11 C12 77.0(5) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C11 C7 C6 C5 -177.6(4) . . . . ?
C11 C7 C8 C9 178.2(4) . . . . ?
C8 C9 C4 C5 2.6(6) . . . . ?
C8 C9 C4 C3 178.6(4) . . . . ?
C8 C7 C6 C5 1.3(6) . . . . ?
C8 C7 C11 C12 -101.8(5) . . . . ?
C00B C3 C2 O3 -177.8(4) . . . . ?
C00B C3 C2 C10 0.7(9) . . . . ?
C14 C13 C12 C11 126.6(5) . . . . ?
C2 O3 C9 C4 1.3(5) . . . . ?
C2 O3 C9 C8 -178.1(4) . . . . ?
C15 C14 C13 C12 179.5(4) . . . . ?


_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 2.554
_oxdiff_exptl_absorpt_empirical_full_min 0.502
