# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ptian3cult
_database_code_depnum_ccdc_archive 'CCDC 2175241'
loop_
_audit_author_name
_audit_author_address
'Rongbiao Tong'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 O2'
_chemical_formula_sum            'C15 H20 O2'
_chemical_formula_weight         232.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.60939(10)
_cell_length_b                   10.26643(19)
_cell_length_c                   22.2551(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1281.64(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      76.4190
_cell_measurement_theta_min      3.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.640
_diffrn_reflns_theta_min         3.973
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 109.00   1.00    5.00    --  113.00-111.00  60.00   73
  2  ω    -70.00  22.00   1.00    2.00    --  -39.95  57.00   0.00   92
  3  ω   -112.00 -14.00   1.00    2.00    --  -39.95 -37.00-180.00   98
  4  ω     43.00  97.00   1.00    2.00    --   39.95-125.00 150.00   54
  5  ω     10.00 110.00   1.00    2.00    --   39.95  57.00 120.00  100
  6  ω     83.00 178.00   1.00    5.00    --  113.00  30.00 -60.00   95
  7  ω     43.00 144.00   1.00    5.00    --  113.00 -30.00-120.00  101
  8  ω     83.00 114.00   1.00    5.00    --  113.00  61.00-120.00   31
  9  ω    120.00 175.00   1.00    5.00    --  113.00  77.00 -30.00   55
 10  ω    139.00 178.00   1.00    5.00    --  113.00  61.00-120.00   39
 11  ω    103.00 178.00   1.00    5.00    --  113.00  77.00-150.00   75
 12  ω     93.00 141.00   1.00    5.00    --  113.00 -77.00 120.00   48
 13  ω     52.00 135.00   1.00    5.00    --  113.00 -77.00-120.00   83
 14  ω     42.00 109.00   1.00    5.00    --  113.00-111.00-180.00   67
 15  ω     34.00  62.00   1.00    5.00    --  113.00 -77.00 120.00   28
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0018372000
_diffrn_orient_matrix_UB_12      -0.0857354000
_diffrn_orient_matrix_UB_13      0.0568067000
_diffrn_orient_matrix_UB_21      0.1467134000
_diffrn_orient_matrix_UB_22      -0.1038423000
_diffrn_orient_matrix_UB_23      -0.0336409000
_diffrn_orient_matrix_UB_31      0.2321845000
_diffrn_orient_matrix_UB_32      0.0662240000
_diffrn_orient_matrix_UB_33      0.0207843000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                2612
_reflns_number_total             2639
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.057
_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)+(0.0463P)²+0.4110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0912
_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:
 C2(H2), C3(H3), C8(H8), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0929(3) 0.11421(13) 0.06951(6) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.0093(2) 0.30865(13) 0.03463(6) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.1415(3) 0.22894(18) 0.06947(8) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.3304(3) 0.28593(18) 0.11032(8) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.4602 0.2197 0.1141 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2276(3) 0.30880(18) 0.17433(8) 0.0181(4) Uani 1 1 d . . . . .
H3 H 0.1229 0.3876 0.1728 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0803(4) 0.19596(19) 0.19951(8) 0.0221(4) Uani 1 1 d . . . . .
H4A H -0.0703 0.1883 0.1765 0.027 Uiso 1 1 calc R U . . .
H4B H 0.1700 0.1136 0.1946 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0238(4) 0.21658(19) 0.26524(8) 0.0244(4) Uani 1 1 d . . . . .
H5 H -0.0999 0.1657 0.2825 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1361(4) 0.3014(2) 0.30044(8) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.3399(4) 0.3841(2) 0.27793(9) 0.0270(4) Uani 1 1 d . . . . .
H7A H 0.4709 0.3818 0.3077 0.032 Uiso 1 1 calc R U . . .
H7B H 0.2855 0.4755 0.2744 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4358(3) 0.33838(19) 0.21675(8) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.5274 0.2560 0.2232 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6019(4) 0.4378(2) 0.19021(9) 0.0244(4) Uani 1 1 d . . . . .
H9 H 0.7138 0.4785 0.2162 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6020(3) 0.47233(19) 0.13273(9) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.7079 0.5395 0.1205 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4442(3) 0.41123(18) 0.08583(8) 0.0183(4) Uani 1 1 d . . . . .
H11 H 0.5469 0.3868 0.0509 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2495(3) 0.50444(18) 0.06275(8) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.1449 0.5304 0.0971 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1005(4) 0.43504(18) 0.01595(8) 0.0210(4) Uani 1 1 d . . . . .
H13A H -0.0360 0.4915 0.0052 0.025 Uiso 1 1 calc R U . . .
H13B H 0.1983 0.4230 -0.0207 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0664(5) 0.3225(2) 0.36518(9) 0.0349(5) Uani 1 1 d . . . . .
H14A H -0.0705 0.2671 0.3750 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0235 0.4141 0.3713 0.052 Uiso 1 1 calc R U . . .
H14C H 0.2008 0.3000 0.3913 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3544(4) 0.62722(19) 0.03379(9) 0.0259(4) Uani 1 1 d . . . . .
H15A H 0.4717 0.6022 0.0033 0.039 Uiso 1 1 calc R U . . .
H15B H 0.4323 0.6803 0.0647 0.039 Uiso 1 1 calc R U . . .
H15C H 0.2264 0.6777 0.0149 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.209(2) . ?
O2 C1 1.349(2) . ?
O2 C13 1.455(2) . ?
C1 C2 1.514(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.555(2) . ?
C2 C11 1.536(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.529(3) . ?
C3 C8 1.532(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.330(3) . ?
C6 C7 1.510(3) . ?
C6 C14 1.509(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.503(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.327(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.506(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.540(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.514(3) . ?
C12 C15 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 O2 C13 120.78(14) . . ?
O1 C1 O2 117.88(17) . . ?
O1 C1 C2 122.27(17) . . ?
O2 C1 C2 119.69(16) . . ?
C1 C2 H2 107.3 . . ?
C1 C2 C3 110.41(15) . . ?
C1 C2 C11 113.67(15) . . ?
C3 C2 H2 107.3 . . ?
C11 C2 H2 107.3 . . ?
C11 C2 C3 110.66(14) . . ?
C2 C3 H3 108.0 . . ?
C4 C3 C2 114.95(15) . . ?
C4 C3 H3 108.0 . . ?
C4 C3 C8 109.65(15) . . ?
C8 C3 C2 108.16(14) . . ?
C8 C3 H3 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.20(16) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.23(19) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 122.12(18) . . ?
C5 C6 C14 122.3(2) . . ?
C14 C6 C7 115.62(19) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.75(17) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C3 C8 C7 109.87(15) . . ?
C3 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C9 C8 C3 111.41(15) . . ?
C9 C8 C7 110.94(16) . . ?
C9 C8 H8 108.2 . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.08(18) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.82(18) . . ?
C11 C10 H10 118.1 . . ?
C2 C11 H11 107.8 . . ?
C2 C11 C12 110.14(14) . . ?
C10 C11 C2 110.32(15) . . ?
C10 C11 H11 107.8 . . ?
C10 C11 C12 112.91(15) . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12 109.1 . . ?
C13 C12 C11 109.18(15) . . ?
C13 C12 H12 109.1 . . ?
C13 C12 C15 108.05(15) . . ?
C15 C12 C11 112.28(15) . . ?
C15 C12 H12 109.1 . . ?
O2 C13 C12 114.67(14) . . ?
O2 C13 H13A 108.6 . . ?
O2 C13 H13B 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 -81.0(2) . . . . ?
O1 C1 C2 C11 153.91(17) . . . . ?
O2 C1 C2 C3 94.12(19) . . . . ?
O2 C1 C2 C11 -30.9(2) . . . . ?
C1 O2 C13 C12 -36.6(2) . . . . ?
C1 C2 C3 C4 45.3(2) . . . . ?
C1 C2 C3 C8 168.14(15) . . . . ?
C1 C2 C11 C10 171.55(15) . . . . ?
C1 C2 C11 C12 46.2(2) . . . . ?
C2 C3 C4 C5 170.21(15) . . . . ?
C2 C3 C8 C7 170.53(15) . . . . ?
C2 C3 C8 C9 47.2(2) . . . . ?
C2 C11 C12 C13 -56.24(18) . . . . ?
C2 C11 C12 C15 -176.04(15) . . . . ?
C3 C2 C11 C10 46.65(19) . . . . ?
C3 C2 C11 C12 -78.66(17) . . . . ?
C3 C4 C5 C6 -16.4(3) . . . . ?
C3 C8 C9 C10 -14.9(3) . . . . ?
C4 C3 C8 C7 -63.4(2) . . . . ?
C4 C3 C8 C9 173.23(15) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C14 177.37(19) . . . . ?
C5 C6 C7 C8 -12.8(3) . . . . ?
C6 C7 C8 C3 44.8(2) . . . . ?
C6 C7 C8 C9 168.40(17) . . . . ?
C7 C8 C9 C10 -137.7(2) . . . . ?
C8 C3 C4 C5 48.1(2) . . . . ?
C8 C9 C10 C11 -3.3(3) . . . . ?
C9 C10 C11 C2 -13.0(3) . . . . ?
C9 C10 C11 C12 110.7(2) . . . . ?
C10 C11 C12 C13 179.94(15) . . . . ?
C10 C11 C12 C15 60.1(2) . . . . ?
C11 C2 C3 C4 171.99(15) . . . . ?
C11 C2 C3 C8 -65.12(18) . . . . ?
C11 C12 C13 O2 51.3(2) . . . . ?
C13 O2 C1 O1 -158.95(16) . . . . ?
C13 O2 C1 C2 25.7(2) . . . . ?
C14 C6 C7 C8 167.95(17) . . . . ?
C15 C12 C13 O2 173.63(15) . . . . ?

_olex2_date_sample_data_collection 2021-06-15
_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 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.399
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2194803'
loop_
_audit_author_name
_audit_author_address
'Rongbiao Tong'
;Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 O4'
_chemical_formula_sum            'C25 H32 O4'
_chemical_formula_weight         396.50
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H32O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.5419(2)
_cell_length_b                   15.3789(5)
_cell_length_c                   25.7913(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2198.15(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4474
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      75.5580
_cell_measurement_theta_min      4.4300
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7767
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.588
_diffrn_reflns_theta_min         4.475
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    127.00 132.00   0.50    1.00    --  107.15  70.00   0.00   10
  2  ω    127.00 132.00   0.50    1.00    --  107.15  70.00  90.00   10
  3  ω     77.00  82.00   0.50    1.00    --  107.15 -70.00  90.00   10
  4  ω     28.00  33.00   0.50    0.25    --   46.28 -70.00  90.00   10
  5  ω    -24.00 -19.00   0.50    0.25    --  -46.28  70.00  90.00   10
  6  ω     24.00  29.00   0.50    0.25    --  -46.28  30.00   0.00   10
  7  ω   -108.00 -73.00   0.50    0.25    --  -45.77-159.00 -88.00   70
  8  ω   -125.00 -84.00   0.50    1.00    --  -97.00 -25.00 -87.00   82
  9  ω    -88.00 -36.00   0.50    1.00    --  -97.00 101.00-107.00  104
 10  ω     54.00 123.00   0.50    1.00    --  105.42-159.00 -88.00  138
 11  ω    -29.00   8.00   0.50    0.25    --   45.77 -19.00 150.00   74
 12  ω     -8.00  30.00   0.50    0.25    --   45.77 -37.00-180.00   76
 13  ω     -8.00  24.00   0.50    0.25    --   45.77 -19.00-150.00   64
 14  ω    -54.00 -27.00   0.50    1.00    --  -97.00  57.00-180.00   54
 15  ω    -69.00 -25.00   0.50    1.00    --  -97.00  57.00  30.00   88
 16  ω    -69.00 -26.00   0.50    1.00    --  -97.00  57.00 -90.00   86
 17  ω    -62.00 -26.00   0.50    1.00    --  -97.00  57.00  60.00   72
 18  ω     33.00  63.00   0.50    1.00    --  105.42 -57.00-150.00   60
 19  ω     34.00  62.00   0.50    1.00    --  105.42 -57.00 -60.00   56
 20  ω   -112.00 -87.00   0.50    0.25    --  -45.77-159.00 -88.00   50
 21  ω   -112.00 -87.00   0.50    0.25    --  -45.77-159.00 -88.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0726170000
_diffrn_orient_matrix_UB_12      0.0336978000
_diffrn_orient_matrix_UB_13      -0.0540343000
_diffrn_orient_matrix_UB_21      0.2655149000
_diffrn_orient_matrix_UB_22      -0.0047767000
_diffrn_orient_matrix_UB_23      -0.0175766000
_diffrn_orient_matrix_UB_31      -0.0394282000
_diffrn_orient_matrix_UB_32      -0.0941778000
_diffrn_orient_matrix_UB_33      -0.0184227000
_diffrn_radiation_monochromator  mirror
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                3319
_reflns_number_total             3739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1062 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   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.063
_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)+(0.1263P)²+0.6553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1917
_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:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00I(H00I),
 C00N(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00J,H00K), C00O(H00Q,H00R)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00C(H00C), C00G(H00G), C00H(H00H), C00L(H00L),
 C00P(H00S), C00R(H00W)
2.d Idealised Me refined as rotating group:
 C00M(H00M,H00N,H00O), C00Q(H00T,H00U,H00V), C00S(H00X,H00Y,H), C00T(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.2806(5) 0.4402(2) 0.67932(12) 0.0306(7) Uani 1 1 d . . . . .
O002 O 0.9211(6) 0.31758(18) 0.77940(12) 0.0295(7) Uani 1 1 d . . . . .
O003 O 0.3771(6) 0.4351(2) 0.77442(12) 0.0322(7) Uani 1 1 d . . . . .
O004 O 0.8558(8) 0.3318(2) 0.86451(14) 0.0497(10) Uani 1 1 d . . . . .
C005 C 0.5065(7) 0.4573(3) 0.67074(17) 0.0254(9) Uani 1 1 d . . . . .
C006 C 0.6712(7) 0.4651(2) 0.71180(16) 0.0240(8) Uani 1 1 d . . . . .
H006 H 0.8343 0.4800 0.7048 0.029 Uiso 1 1 calc R U . . .
C007 C 0.5973(8) 0.4510(2) 0.76307(16) 0.0258(8) Uani 1 1 d . . . . .
C008 C 0.8512(8) 0.3605(3) 0.82170(17) 0.0282(9) Uani 1 1 d . . . . .
C009 C 0.8422(8) 0.2185(3) 0.6944(2) 0.0344(10) Uani 1 1 d . . . . .
H009 H 0.7727 0.2744 0.6991 0.041 Uiso 1 1 calc R U . . .
C00A C 0.6885(8) 0.3756(3) 0.59632(16) 0.0280(9) Uani 1 1 d . . . . .
H00A H 0.8456 0.3663 0.6146 0.034 Uiso 1 1 calc R U . . .
C00B C 0.5320(8) 0.2937(3) 0.60804(19) 0.0322(10) Uani 1 1 d . . . . .
H00B H 0.4717 0.2993 0.6444 0.039 Uiso 1 1 calc R U . . .
C00C C 0.6765(9) 0.4460(3) 0.50847(17) 0.0352(10) Uani 1 1 d . . . . .
H00C H 0.7234 0.4437 0.4731 0.042 Uiso 1 1 calc R U . . .
C00D C 1.0007(9) 0.2277(3) 0.7854(2) 0.0350(11) Uani 1 1 d . . . . .
H00D H 0.9006 0.1984 0.8125 0.042 Uiso 1 1 calc R U . . .
C00E C 0.7772(8) 0.4535(3) 0.80749(16) 0.0269(9) Uani 1 1 d . . . . .
H00E H 0.9244 0.4852 0.7954 0.032 Uiso 1 1 calc R U . . .
C00F C 0.4071(8) 0.5061(3) 0.57813(17) 0.0281(9) Uani 1 1 d . . . . .
H00F H 0.2713 0.4641 0.5731 0.034 Uiso 1 1 calc R U . . .
C00G C 0.1624(8) 0.6385(3) 0.55621(19) 0.0331(10) Uani 1 1 d . . . . .
H00G H 0.0580 0.6844 0.5665 0.040 Uiso 1 1 calc R U . . .
C00H C 0.9592(9) 0.1845(3) 0.7342(2) 0.0386(11) Uani 1 1 d . . . . .
H00H H 1.0227 0.1276 0.7299 0.046 Uiso 1 1 calc R U . . .
C00I C 0.5909(8) 0.4651(3) 0.61543(16) 0.0267(9) Uani 1 1 d . . . . .
H00I H 0.7328 0.5052 0.6161 0.032 Uiso 1 1 calc R U . . .
C00J C 0.1751(9) 0.6195(3) 0.50605(19) 0.0349(10) Uani 1 1 d . . . . .
C00K C 0.3018(9) 0.5924(3) 0.59748(18) 0.0319(10) Uani 1 1 d . . . . .
H00J H 0.1945 0.5809 0.6274 0.038 Uiso 1 1 calc R U . . .
H00K H 0.4348 0.6303 0.6095 0.038 Uiso 1 1 calc R U . . .
C00L C 0.6831(9) 0.2112(3) 0.6053(2) 0.0375(11) Uani 1 1 d . . . . .
H00L H 0.6861 0.1812 0.5731 0.045 Uiso 1 1 calc R U . . .
C00M C 0.6765(10) 0.5011(3) 0.85429(18) 0.0364(11) Uani 1 1 d . . . . .
H00M H 0.6352 0.5609 0.8445 0.055 Uiso 1 1 calc R U . . .
H00N H 0.7979 0.5021 0.8819 0.055 Uiso 1 1 calc R U . . .
H00O H 0.5315 0.4712 0.8667 0.055 Uiso 1 1 calc R U . . .
C00N C 0.5278(8) 0.5215(3) 0.52572(18) 0.0323(10) Uani 1 1 d . . . . .
H00P H 0.6406 0.5717 0.5303 0.039 Uiso 1 1 calc R U . . .
C00O C 0.3402(9) 0.5493(3) 0.48581(18) 0.0345(10) Uani 1 1 d . . . . .
H00Q H 0.4236 0.5708 0.4544 0.041 Uiso 1 1 calc R U . . .
H00R H 0.2424 0.4981 0.4758 0.041 Uiso 1 1 calc R U . . .
C00P C 0.7476(8) 0.3819(3) 0.53927(17) 0.0351(10) Uani 1 1 d . . . . .
H00S H 0.8423 0.3369 0.5244 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.3129(9) 0.2840(3) 0.5731(3) 0.0466(13) Uani 1 1 d . . . . .
H00T H 0.1979 0.3309 0.5804 0.070 Uiso 1 1 calc R U . . .
H00U H 0.2359 0.2277 0.5796 0.070 Uiso 1 1 calc R U . . .
H00V H 0.3636 0.2873 0.5367 0.070 Uiso 1 1 calc R U . . .
C00R C 0.8109(9) 0.1773(3) 0.6439(2) 0.0372(11) Uani 1 1 d . . . . .
H00W H 0.8869 0.1228 0.6382 0.045 Uiso 1 1 calc R U . . .
C00S C 1.2644(11) 0.2259(3) 0.8016(2) 0.0467(13) Uani 1 1 d . . . . .
H00X H 1.3612 0.2578 0.7761 0.070 Uiso 1 1 calc R U . . .
H00Y H 1.3202 0.1655 0.8033 0.070 Uiso 1 1 calc R U . . .
H H 1.2819 0.2532 0.8357 0.070 Uiso 1 1 calc R U . . .
C00T C 0.0320(11) 0.6678(3) 0.4659(2) 0.0455(13) Uani 1 1 d . . . . .
H00Z H -0.0740 0.7100 0.4830 0.068 Uiso 1 1 calc R U . . .
HA H -0.0658 0.6265 0.4460 0.068 Uiso 1 1 calc R U . . .
HB H 0.1423 0.6985 0.4425 0.068 Uiso 1 1 calc R U . . .
H001 H 0.295(16) 0.428(5) 0.725(4) 0.09(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.298(5) . ?
O001 H001 1.20(9) . ?
O002 C008 1.333(5) . ?
O002 C00D 1.460(5) . ?
O003 C007 1.279(5) . ?
O003 H001 1.35(9) . ?
O004 C008 1.190(6) . ?
C005 C006 1.403(6) . ?
C005 C00I 1.506(6) . ?
C006 H006 0.9500 . ?
C006 C007 1.401(6) . ?
C007 C00E 1.519(6) . ?
C008 C00E 1.532(5) . ?
C009 H009 0.9500 . ?
C009 C00H 1.322(7) . ?
C009 C00R 1.458(7) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.558(6) . ?
C00A C00I 1.559(6) . ?
C00A C00P 1.511(6) . ?
C00B H00B 1.0000 . ?
C00B C00L 1.523(6) . ?
C00B C00Q 1.520(7) . ?
C00C H00C 0.9500 . ?
C00C C00N 1.493(6) . ?
C00C C00P 1.325(7) . ?
C00D H00D 1.0000 . ?
C00D C00H 1.495(7) . ?
C00D C00S 1.520(8) . ?
C00E H00E 1.0000 . ?
C00E C00M 1.519(6) . ?
C00F H00F 1.0000 . ?
C00F C00I 1.537(6) . ?
C00F C00K 1.533(6) . ?
C00F C00N 1.526(6) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.328(7) . ?
C00G C00K 1.495(6) . ?
C00H H00H 0.9500 . ?
C00I H00I 1.0000 . ?
C00J C00O 1.509(7) . ?
C00J C00T 1.500(7) . ?
C00K H00J 0.9900 . ?
C00K H00K 0.9900 . ?
C00L H00L 0.9500 . ?
C00L C00R 1.328(7) . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 1.0000 . ?
C00N C00O 1.524(7) . ?
C00O H00Q 0.9900 . ?
C00O H00R 0.9900 . ?
C00P H00S 0.9500 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00R H00W 0.9500 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00S H 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T HA 0.9800 . ?
C00T HB 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
C005 O001 H001 98(4) . . ?
C008 O002 C00D 118.0(3) . . ?
C007 O003 H001 97(4) . . ?
O001 C005 C006 121.0(4) . . ?
O001 C005 C00I 118.5(4) . . ?
C006 C005 C00I 120.4(4) . . ?
C005 C006 H006 119.7 . . ?
C007 C006 C005 120.6(4) . . ?
C007 C006 H006 119.7 . . ?
O003 C007 C006 121.6(4) . . ?
O003 C007 C00E 117.3(4) . . ?
C006 C007 C00E 121.1(4) . . ?
O002 C008 C00E 110.1(3) . . ?
O004 C008 O002 124.7(4) . . ?
O004 C008 C00E 125.1(4) . . ?
C00H C009 H009 117.2 . . ?
C00H C009 C00R 125.5(4) . . ?
C00R C009 H009 117.2 . . ?
C00B C00A H00A 106.2 . . ?
C00B C00A C00I 117.3(4) . . ?
C00I C00A H00A 106.2 . . ?
C00P C00A H00A 106.2 . . ?
C00P C00A C00B 111.2(4) . . ?
C00P C00A C00I 109.0(4) . . ?
C00A C00B H00B 107.4 . . ?
C00L C00B C00A 111.0(4) . . ?
C00L C00B H00B 107.4 . . ?
C00Q C00B C00A 114.1(4) . . ?
C00Q C00B H00B 107.4 . . ?
C00Q C00B C00L 109.3(4) . . ?
C00N C00C H00C 117.8 . . ?
C00P C00C H00C 117.8 . . ?
C00P C00C C00N 124.3(4) . . ?
O002 C00D H00D 109.5 . . ?
O002 C00D C00H 106.3(4) . . ?
O002 C00D C00S 109.7(4) . . ?
C00H C00D H00D 109.5 . . ?
C00H C00D C00S 112.4(4) . . ?
C00S C00D H00D 109.5 . . ?
C007 C00E C008 109.5(3) . . ?
C007 C00E H00E 108.2 . . ?
C008 C00E H00E 108.2 . . ?
C00M C00E C007 111.7(4) . . ?
C00M C00E C008 111.0(4) . . ?
C00M C00E H00E 108.2 . . ?
C00I C00F H00F 108.3 . . ?
C00K C00F H00F 108.3 . . ?
C00K C00F C00I 113.8(4) . . ?
C00N C00F H00F 108.3 . . ?
C00N C00F C00I 109.1(4) . . ?
C00N C00F C00K 108.7(4) . . ?
C00J C00G H00G 117.9 . . ?
C00J C00G C00K 124.2(4) . . ?
C00K C00G H00G 117.9 . . ?
C009 C00H C00D 125.9(4) . . ?
C009 C00H H00H 117.0 . . ?
C00D C00H H00H 117.0 . . ?
C005 C00I C00A 109.7(3) . . ?
C005 C00I C00F 114.8(4) . . ?
C005 C00I H00I 106.1 . . ?
C00A C00I H00I 106.1 . . ?
C00F C00I C00A 113.3(3) . . ?
C00F C00I H00I 106.1 . . ?
C00G C00J C00O 121.8(4) . . ?
C00G C00J C00T 122.3(5) . . ?
C00T C00J C00O 115.9(4) . . ?
C00F C00K H00J 109.2 . . ?
C00F C00K H00K 109.2 . . ?
C00G C00K C00F 112.1(4) . . ?
C00G C00K H00J 109.2 . . ?
C00G C00K H00K 109.2 . . ?
H00J C00K H00K 107.9 . . ?
C00B C00L H00L 117.1 . . ?
C00R C00L C00B 125.9(4) . . ?
C00R C00L H00L 117.1 . . ?
C00E C00M H00M 109.5 . . ?
C00E C00M H00N 109.5 . . ?
C00E C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00C C00N C00F 112.7(4) . . ?
C00C C00N H00P 106.9 . . ?
C00C C00N C00O 113.2(4) . . ?
C00F C00N H00P 106.9 . . ?
C00O C00N C00F 110.0(4) . . ?
C00O C00N H00P 106.9 . . ?
C00J C00O C00N 112.4(4) . . ?
C00J C00O H00Q 109.1 . . ?
C00J C00O H00R 109.1 . . ?
C00N C00O H00Q 109.1 . . ?
C00N C00O H00R 109.1 . . ?
H00Q C00O H00R 107.9 . . ?
C00A C00P H00S 117.7 . . ?
C00C C00P C00A 124.6(4) . . ?
C00C C00P H00S 117.7 . . ?
C00B C00Q H00T 109.5 . . ?
C00B C00Q H00U 109.5 . . ?
C00B C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C009 C00R H00W 117.9 . . ?
C00L C00R C009 124.2(4) . . ?
C00L C00R H00W 117.9 . . ?
C00D C00S H00X 109.5 . . ?
C00D C00S H00Y 109.5 . . ?
C00D C00S H 109.5 . . ?
H00X C00S H00Y 109.5 . . ?
H00X C00S H 109.5 . . ?
H00Y C00S H 109.5 . . ?
C00J C00T H00Z 109.5 . . ?
C00J C00T HA 109.5 . . ?
C00J C00T HB 109.5 . . ?
H00Z C00T HA 109.5 . . ?
H00Z C00T HB 109.5 . . ?
HA C00T HB 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
O001 C005 C006 C007 2.6(6) . . . . ?
O001 C005 C00I C00A -93.4(4) . . . . ?
O001 C005 C00I C00F 35.5(5) . . . . ?
O002 C008 C00E C007 51.3(5) . . . . ?
O002 C008 C00E C00M 175.1(4) . . . . ?
O002 C00D C00H C009 -8.7(7) . . . . ?
O003 C007 C00E C008 81.0(4) . . . . ?
O003 C007 C00E C00M -42.4(5) . . . . ?
O004 C008 C00E C007 -131.7(5) . . . . ?
O004 C008 C00E C00M -7.9(7) . . . . ?
C005 C006 C007 O003 -3.5(6) . . . . ?
C005 C006 C007 C00E 176.0(3) . . . . ?
C006 C005 C00I C00A 84.2(5) . . . . ?
C006 C005 C00I C00F -146.9(4) . . . . ?
C006 C007 C00E C008 -98.5(4) . . . . ?
C006 C007 C00E C00M 138.1(4) . . . . ?
C008 O002 C00D C00H 154.7(4) . . . . ?
C008 O002 C00D C00S -83.5(5) . . . . ?
C00A C00B C00L C00R 86.6(6) . . . . ?
C00B C00A C00I C005 46.5(5) . . . . ?
C00B C00A C00I C00F -83.2(5) . . . . ?
C00B C00A C00P C00C 116.8(5) . . . . ?
C00B C00L C00R C009 -5.2(8) . . . . ?
C00C C00N C00O C00J 174.1(4) . . . . ?
C00D O002 C008 O004 2.5(7) . . . . ?
C00D O002 C008 C00E 179.4(4) . . . . ?
C00F C00N C00O C00J 47.1(5) . . . . ?
C00G C00J C00O C00N -14.7(7) . . . . ?
C00H C009 C00R C00L 176.8(5) . . . . ?
C00I C005 C006 C007 -174.9(4) . . . . ?
C00I C00A C00B C00L -159.5(4) . . . . ?
C00I C00A C00B C00Q 76.4(5) . . . . ?
C00I C00A C00P C00C -14.1(7) . . . . ?
C00I C00F C00K C00G 168.9(4) . . . . ?
C00I C00F C00N C00C 44.1(5) . . . . ?
C00I C00F C00N C00O 171.5(4) . . . . ?
C00J C00G C00K C00F -15.4(7) . . . . ?
C00K C00F C00I C005 50.5(5) . . . . ?
C00K C00F C00I C00A 177.6(4) . . . . ?
C00K C00F C00N C00C 168.8(4) . . . . ?
C00K C00F C00N C00O -63.9(5) . . . . ?
C00K C00G C00J C00O -1.5(7) . . . . ?
C00K C00G C00J C00T -179.9(5) . . . . ?
C00N C00C C00P C00A 0.1(8) . . . . ?
C00N C00F C00I C005 172.2(4) . . . . ?
C00N C00F C00I C00A -60.7(5) . . . . ?
C00N C00F C00K C00G 47.0(5) . . . . ?
C00P C00A C00B C00L 74.0(5) . . . . ?
C00P C00A C00B C00Q -50.0(5) . . . . ?
C00P C00A C00I C005 174.0(3) . . . . ?
C00P C00A C00I C00F 44.3(5) . . . . ?
C00P C00C C00N C00F -15.8(7) . . . . ?
C00P C00C C00N C00O -141.5(5) . . . . ?
C00Q C00B C00L C00R -146.6(5) . . . . ?
C00R C009 C00H C00D 177.4(5) . . . . ?
C00S C00D C00H C009 -128.7(5) . . . . ?
C00T C00J C00O C00N 163.8(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 4.120
_oxdiff_exptl_absorpt_empirical_full_min 0.225

_vrf_PLAT029_a                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.942 Why?  
RESPONSE: There is a issue encountered during data collection 
for this crystal that the crystal specimen was decaying fast.
;
