# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_pqm
_database_code_depnum_ccdc_archive 'CCDC 2153479'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;Frontier Institute of Science and Technology (FIST), Xi an Jiaotong University
China
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 O2'
_chemical_formula_sum            'C32 H36 O2'
_chemical_formula_weight         452.61
_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      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                   9.42205(16)
_cell_length_b                   10.89247(16)
_cell_length_c                   12.9779(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5745(14)
_cell_angle_gamma                90
_cell_volume                     1327.67(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8605
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5080
_cell_measurement_theta_min      3.3780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10014
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.765
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -82.00   1.00    1.00    --  -40.73 -38.00-180.00   28
  2  ω    -64.00  29.00   1.00    1.00    --  -40.73  57.00-180.00   93
  3  ω    -62.00 -16.00   1.00    1.00    --  -40.73 -38.00-180.00   46
  4  ω   -109.00 -14.00   1.00    1.00    --  -40.73 -57.00  30.00   95
  5  ω   -110.00 -15.00   1.00    1.00    --  -40.73 -57.00 150.00   95
  6  ω     52.00  96.00   1.00    1.00    --   40.73-136.00 -84.00   44
  7  ω     30.00  57.00   1.00    1.00    --   40.73  38.00 -90.00   27
  8  ω     79.00 106.00   1.00    1.00    --  107.58  61.00-150.00   27
  9  ω     75.00 101.00   1.00    1.00    --  107.58  77.00 150.00   26
 10  ω     36.00 114.00   1.00    1.00    --  107.58 -45.00   0.00   78
 11  ω     83.00 162.00   1.00    1.00    --  107.58  45.00-150.00   79
 12  ω    115.00 166.00   1.00    1.00    --  107.58  77.00 150.00   51
 13  ω     75.00 102.00   1.00    1.00    --  107.58  77.00-180.00   27
 14  ω    111.00 177.00   1.00    1.00    --  107.58 125.00 -30.00   66
 15  ω     84.00 162.00   1.00    1.00    --  107.58  45.00-120.00   78
 16  ω    124.00 157.00   1.00    1.00    --  107.58  77.00 120.00   33
 17  ω     75.00 101.00   1.00    1.00    --  107.58  77.00-150.00   26
 18  ω     80.00 107.00   1.00    1.00    --  107.58  61.00-180.00   27
 19  ω     84.00 177.00   1.00    1.00    --  107.58  30.00  30.00   93
 20  ω     85.00 111.00   1.00    1.00    --  107.58  30.00-180.00   26
 21  ω     80.00 106.00   1.00    1.00    --  107.58  77.00-120.00   26
 22  ω     82.00 108.00   1.00    1.00    --  107.58  45.00-180.00   26
 23  ω     79.00 104.00   1.00    1.00    --  107.58  61.00-120.00   25
 24  ω     84.00 166.00   1.00    1.00    --  107.58  45.00 -90.00   82
 25  ω     95.00 157.00   1.00    1.00    --  107.58 125.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0983418000
_diffrn_orient_matrix_UB_12      0.0627941000
_diffrn_orient_matrix_UB_13      0.0733928000
_diffrn_orient_matrix_UB_21      -0.0943011000
_diffrn_orient_matrix_UB_22      0.0480766000
_diffrn_orient_matrix_UB_23      -0.0938235000
_diffrn_orient_matrix_UB_31      -0.0911717000
_diffrn_orient_matrix_UB_32      -0.1172850000
_diffrn_orient_matrix_UB_33      0.0009726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                4858
_reflns_number_total             4960
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       0.0159(11)
_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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.037
_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)+(0.0554P)²+0.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0866
_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)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C18(H18),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22B,H22A,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3130(2) 0.13281(13) 0.41399(13) 0.0544(4) Uani 1 1 d . . . . .
O2 O 0.2344(2) 0.69587(15) 0.07401(12) 0.0648(5) Uani 1 1 d . . . . .
C1 C 0.36087(17) 0.42790(14) 0.28857(12) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.51297(19) 0.38542(16) 0.33527(13) 0.0296(3) Uani 1 1 d . . . . .
H2 H 0.524671 0.415081 0.406736 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5005(2) 0.24565(17) 0.33964(14) 0.0350(4) Uani 1 1 d . . . . .
H3A H 0.513096 0.209430 0.272698 0.042 Uiso 1 1 calc R U . . .
H3B H 0.570922 0.211487 0.390249 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3521(2) 0.22325(16) 0.37068(14) 0.0353(4) Uani 1 1 d . . . . .
C5 C 0.25550(18) 0.33534(15) 0.34271(13) 0.0282(3) Uani 1 1 d . . . . .
C6 C 0.20345(18) 0.39204(15) 0.44080(13) 0.0285(3) Uani 1 1 d . . . . .
C7 C 0.0781(2) 0.4602(2) 0.43809(16) 0.0423(4) Uani 1 1 d . . . . .
H7 H 0.018475 0.462747 0.377461 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0406(2) 0.5241(2) 0.5241(2) 0.0526(6) Uani 1 1 d . . . . .
H8 H -0.043484 0.569187 0.520678 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1273(3) 0.5214(2) 0.61489(18) 0.0499(5) Uani 1 1 d . . . . .
H9 H 0.103176 0.565981 0.672069 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2496(2) 0.4523(2) 0.62011(16) 0.0467(5) Uani 1 1 d . . . . .
H10 H 0.307515 0.448839 0.681505 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2871(2) 0.3877(2) 0.53440(14) 0.0384(4) Uani 1 1 d . . . . .
H11 H 0.369631 0.340561 0.539366 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1326(2) 0.3016(2) 0.26594(15) 0.0424(5) Uani 1 1 d . . . . .
H12 H 0.072408 0.365503 0.243460 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1007(4) 0.1930(3) 0.2273(2) 0.0649(8) Uani 1 1 d . . . . .
H13A H 0.018(4) 0.183(4) 0.171(3) 0.089(11) Uiso 1 1 d . . . . .
H13B H 0.162(5) 0.115(5) 0.251(4) 0.113(15) Uiso 1 1 d . . . . .
C14 C 0.33505(16) 0.55822(14) 0.31587(12) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.347223 0.579189 0.385483 0.028 Uiso 1 1 calc R U . . .
C15 C 0.29603(16) 0.64755(14) 0.24941(12) 0.0242(3) Uani 1 1 d . . . . .
C16 C 0.27652(19) 0.61761(15) 0.13718(13) 0.0316(4) Uani 1 1 d . . . . .
C17 C 0.31123(17) 0.49128(14) 0.10323(12) 0.0259(3) Uani 1 1 d . . . . .
C18 C 0.34873(16) 0.40705(14) 0.17470(12) 0.0244(3) Uani 1 1 d . . . . .
H18 H 0.369040 0.328650 0.151603 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3010(2) 0.46188(16) -0.01261(13) 0.0325(4) Uani 1 1 d . . . . .
C20 C 0.4011(3) 0.5467(2) -0.06757(16) 0.0518(6) Uani 1 1 d . . . . .
H20A H 0.371019 0.630388 -0.060929 0.078 Uiso 1 1 calc R U . . .
H20B H 0.398164 0.525214 -0.139441 0.078 Uiso 1 1 calc R U . . .
H20C H 0.496504 0.537661 -0.036703 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3468(3) 0.33025(18) -0.03333(14) 0.0443(5) Uani 1 1 d . . . . .
H21A H 0.443454 0.318404 -0.005748 0.066 Uiso 1 1 calc R U . . .
H21B H 0.339982 0.315522 -0.106494 0.066 Uiso 1 1 calc R U . . .
H21C H 0.285847 0.274085 -0.000784 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1467(3) 0.4766(3) -0.05733(18) 0.0660(8) Uani 1 1 d . . . . .
H22B H 0.117166 0.560211 -0.049457 0.099 Uiso 1 1 calc R U . . .
H22A H 0.086327 0.423368 -0.021205 0.099 Uiso 1 1 calc R U . . .
H22C H 0.139666 0.455450 -0.129366 0.099 Uiso 1 1 calc R U . . .
C23 C 0.27211(17) 0.78012(14) 0.28416(13) 0.0285(3) Uani 1 1 d . . . . .
C24 C 0.3755(3) 0.86563(18) 0.23435(19) 0.0493(5) Uani 1 1 d . . . . .
H24A H 0.470759 0.834952 0.247174 0.074 Uiso 1 1 calc R U . . .
H24B H 0.369574 0.946348 0.263404 0.074 Uiso 1 1 calc R U . . .
H24C H 0.351026 0.869322 0.161176 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2987(2) 0.79298(17) 0.40150(15) 0.0409(4) Uani 1 1 d . . . . .
H25A H 0.233725 0.741174 0.434720 0.061 Uiso 1 1 calc R U . . .
H25B H 0.284429 0.876840 0.420937 0.061 Uiso 1 1 calc R U . . .
H25C H 0.394757 0.768995 0.422474 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1178(2) 0.8187(2) 0.2545(2) 0.0483(5) Uani 1 1 d . . . . .
H26A H 0.101253 0.821025 0.180551 0.073 Uiso 1 1 calc R U . . .
H26B H 0.101250 0.898649 0.282271 0.073 Uiso 1 1 calc R U . . .
H26C H 0.054189 0.760598 0.282034 0.073 Uiso 1 1 calc R U . . .
C27 C 0.63248(17) 0.43916(17) 0.27927(13) 0.0320(4) Uani 1 1 d . . . . .
C28 C 0.6860(2) 0.3830(2) 0.19442(16) 0.0421(4) Uani 1 1 d . . . . .
H28 H 0.652284 0.306090 0.173330 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7896(2) 0.4404(3) 0.14044(18) 0.0513(5) Uani 1 1 d . . . . .
H29 H 0.824022 0.401733 0.083583 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8412(2) 0.5541(3) 0.17099(19) 0.0534(6) Uani 1 1 d . . . . .
H30 H 0.909752 0.592748 0.134668 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7904(2) 0.6101(2) 0.2558(2) 0.0513(6) Uani 1 1 d . . . . .
H31 H 0.825344 0.686634 0.277112 0.062 Uiso 1 1 calc R U . . .
C32 C 0.68748(19) 0.55308(19) 0.30970(16) 0.0393(4) Uani 1 1 d . . . . .
H32 H 0.654718 0.591714 0.367144 0.047 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 C4 1.206(2) . ?
O2 C16 1.227(2) . ?
C1 C2 1.580(2) . ?
C1 C5 1.615(2) . ?
C1 C14 1.488(2) . ?
C1 C18 1.491(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.528(2) . ?
C2 C27 1.506(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(3) . ?
C4 C5 1.549(2) . ?
C5 C6 1.530(2) . ?
C5 C12 1.512(2) . ?
C6 C7 1.393(2) . ?
C6 C11 1.395(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.310(3) . ?
C13 H13A 1.03(4) . ?
C13 H13B 1.06(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.332(2) . ?
C15 C16 1.490(2) . ?
C15 C23 1.535(2) . ?
C16 C17 1.489(2) . ?
C17 C18 1.332(2) . ?
C17 C19 1.533(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.536(3) . ?
C19 C21 1.527(3) . ?
C19 C22 1.531(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.528(2) . ?
C23 C25 1.530(3) . ?
C23 C26 1.533(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.389(3) . ?
C27 C32 1.390(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 102.75(12) . . ?
C14 C1 C2 110.40(13) . . ?
C14 C1 C5 111.98(13) . . ?
C14 C1 C18 112.36(13) . . ?
C18 C1 C2 109.34(13) . . ?
C18 C1 C5 109.58(12) . . ?
C1 C2 H2 107.2 . . ?
C3 C2 C1 103.63(14) . . ?
C3 C2 H2 107.2 . . ?
C27 C2 C1 113.02(13) . . ?
C27 C2 H2 107.2 . . ?
C27 C2 C3 117.89(15) . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 C2 104.32(15) . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
O1 C4 C3 125.56(18) . . ?
O1 C4 C5 123.89(18) . . ?
C3 C4 C5 110.52(15) . . ?
C4 C5 C1 102.95(13) . . ?
C6 C5 C1 111.03(13) . . ?
C6 C5 C4 110.15(13) . . ?
C12 C5 C1 109.30(13) . . ?
C12 C5 C4 111.58(16) . . ?
C12 C5 C6 111.53(15) . . ?
C7 C6 C5 121.42(16) . . ?
C7 C6 C11 117.32(17) . . ?
C11 C6 C5 120.96(15) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.17(19) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.29(18) . . ?
C10 C11 H11 119.4 . . ?
C5 C12 H12 116.1 . . ?
C13 C12 C5 127.8(2) . . ?
C13 C12 H12 116.1 . . ?
C12 C13 H13A 120(2) . . ?
C12 C13 H13B 120(2) . . ?
H13A C13 H13B 119(3) . . ?
C1 C14 H14 117.1 . . ?
C15 C14 C1 125.77(14) . . ?
C15 C14 H14 117.1 . . ?
C14 C15 C16 118.64(14) . . ?
C14 C15 C23 122.43(14) . . ?
C16 C15 C23 118.93(14) . . ?
O2 C16 C15 120.63(15) . . ?
O2 C16 C17 120.76(16) . . ?
C17 C16 C15 118.61(14) . . ?
C16 C17 C19 119.03(14) . . ?
C18 C17 C16 118.86(14) . . ?
C18 C17 C19 122.11(14) . . ?
C1 C18 H18 117.3 . . ?
C17 C18 C1 125.49(14) . . ?
C17 C18 H18 117.3 . . ?
C17 C19 C20 109.70(14) . . ?
C21 C19 C17 111.86(14) . . ?
C21 C19 C20 106.91(16) . . ?
C21 C19 C22 107.75(19) . . ?
C22 C19 C17 109.47(16) . . ?
C22 C19 C20 111.14(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22B C22 H22A 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C24 C23 C15 109.62(13) . . ?
C24 C23 C25 107.81(16) . . ?
C24 C23 C26 110.51(17) . . ?
C25 C23 C15 111.25(14) . . ?
C25 C23 C26 107.58(15) . . ?
C26 C23 C15 110.04(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C2 122.98(17) . . ?
C28 C27 C32 117.86(18) . . ?
C32 C27 C2 119.08(16) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.10(19) . . ?
C31 C32 H32 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C5 C1 179.27(18) . . . . ?
O1 C4 C5 C6 60.8(2) . . . . ?
O1 C4 C5 C12 -63.6(2) . . . . ?
O2 C16 C17 C18 -176.2(2) . . . . ?
O2 C16 C17 C19 3.1(3) . . . . ?
C1 C2 C3 C4 -38.06(18) . . . . ?
C1 C2 C27 C28 -89.1(2) . . . . ?
C1 C2 C27 C32 87.41(18) . . . . ?
C1 C5 C6 C7 91.36(19) . . . . ?
C1 C5 C6 C11 -82.18(19) . . . . ?
C1 C5 C12 C13 115.8(2) . . . . ?
C1 C14 C15 C16 -0.4(2) . . . . ?
C1 C14 C15 C23 -179.76(14) . . . . ?
C2 C1 C5 C4 -24.01(15) . . . . ?
C2 C1 C5 C6 93.84(15) . . . . ?
C2 C1 C5 C12 -142.71(15) . . . . ?
C2 C1 C14 C15 126.60(17) . . . . ?
C2 C1 C18 C17 -126.64(17) . . . . ?
C2 C3 C4 O1 -155.0(2) . . . . ?
C2 C3 C4 C5 23.0(2) . . . . ?
C2 C27 C28 C29 175.32(18) . . . . ?
C2 C27 C32 C31 -175.37(18) . . . . ?
C3 C2 C27 C28 31.9(2) . . . . ?
C3 C2 C27 C32 -151.61(17) . . . . ?
C3 C4 C5 C1 1.22(18) . . . . ?
C3 C4 C5 C6 -117.24(16) . . . . ?
C3 C4 C5 C12 118.33(17) . . . . ?
C4 C5 C6 C7 -155.26(17) . . . . ?
C4 C5 C6 C11 31.2(2) . . . . ?
C4 C5 C12 C13 2.6(3) . . . . ?
C5 C1 C2 C3 38.48(16) . . . . ?
C5 C1 C2 C27 167.24(13) . . . . ?
C5 C1 C14 C15 -119.58(16) . . . . ?
C5 C1 C18 C17 121.46(17) . . . . ?
C5 C6 C7 C8 -171.75(18) . . . . ?
C5 C6 C11 C10 171.46(18) . . . . ?
C6 C5 C12 C13 -121.0(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C6 C11 C10 -2.3(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C11 C6 C7 C8 2.0(3) . . . . ?
C12 C5 C6 C7 -30.8(2) . . . . ?
C12 C5 C6 C11 155.66(18) . . . . ?
C14 C1 C2 C3 158.05(14) . . . . ?
C14 C1 C2 C27 -73.19(17) . . . . ?
C14 C1 C5 C4 -142.48(14) . . . . ?
C14 C1 C5 C6 -24.63(18) . . . . ?
C14 C1 C5 C12 98.82(17) . . . . ?
C14 C1 C18 C17 -3.7(2) . . . . ?
C14 C15 C16 O2 176.65(19) . . . . ?
C14 C15 C16 C17 -4.2(2) . . . . ?
C14 C15 C23 C24 119.11(18) . . . . ?
C14 C15 C23 C25 0.0(2) . . . . ?
C14 C15 C23 C26 -119.16(19) . . . . ?
C15 C16 C17 C18 4.7(2) . . . . ?
C15 C16 C17 C19 -175.99(15) . . . . ?
C16 C15 C23 C24 -60.2(2) . . . . ?
C16 C15 C23 C25 -179.35(15) . . . . ?
C16 C15 C23 C26 61.5(2) . . . . ?
C16 C17 C18 C1 -0.6(2) . . . . ?
C16 C17 C19 C20 58.9(2) . . . . ?
C16 C17 C19 C21 177.38(16) . . . . ?
C16 C17 C19 C22 -63.3(2) . . . . ?
C18 C1 C2 C3 -77.84(16) . . . . ?
C18 C1 C2 C27 50.91(18) . . . . ?
C18 C1 C5 C4 92.15(15) . . . . ?
C18 C1 C5 C6 -150.01(13) . . . . ?
C18 C1 C5 C12 -26.56(19) . . . . ?
C18 C1 C14 C15 4.2(2) . . . . ?
C18 C17 C19 C20 -121.80(19) . . . . ?
C18 C17 C19 C21 -3.3(2) . . . . ?
C18 C17 C19 C22 116.0(2) . . . . ?
C19 C17 C18 C1 -179.86(15) . . . . ?
C23 C15 C16 O2 -4.0(3) . . . . ?
C23 C15 C16 C17 175.12(14) . . . . ?
C27 C2 C3 C4 -163.76(14) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C27 C32 C31 1.3(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C27 -0.5(3) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_shy-11
_database_code_depnum_ccdc_archive 'CCDC 2171257'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;Frontier Institute of Science and Technology (FIST), Xi an Jiaotong University
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 O2'
_chemical_formula_sum            'C32 H36 O2'
_chemical_formula_weight         452.61
_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      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                   9.38580(10)
_cell_length_b                   10.82370(10)
_cell_length_c                   26.4399(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2686.01(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11725
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.3430
_cell_measurement_theta_min      3.3680
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81577
_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    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.737
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 132.00   0.50    0.50    --   42.30   0.00 -30.00  358
  2  ω    -33.00  86.00   0.50    0.50    --   42.30 -82.00   0.00  238
  3  ω     80.00 132.00   0.50    0.50    --   42.30  77.00  90.00  104
  4  ω     87.00 191.00   0.50    0.50    --  101.60  82.00-180.00  208
  5  ω     12.00 145.00   0.50    0.50    --  101.60 -82.00-150.00  266
  6  ω     12.00 134.00   0.50    0.50    --  101.60 -63.00-150.00  244
  7  ω     90.00 116.00   0.50    0.50    --  101.60  50.00 -60.00   52
  8  ω     96.00 131.00   0.50    0.50    --  101.60 -50.00  60.00   70
  9  ω    134.00 189.00   0.50    0.50    --  101.60  50.00 -60.00  110
 10  ω     89.00 121.00   0.50    0.50    --  101.60  82.00  90.00   64
 11  ω     15.00  86.00   0.50    0.50    --  101.60 -63.00  60.00  142
 12  ω     86.00 112.00   0.50    0.50    --  101.60 -63.00 -90.00   52
 13  ω     12.00  92.00   0.50    0.50    --  101.60 -50.00  60.00  160
;
_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      -0.1595100000
_diffrn_orient_matrix_UB_12      0.0196759000
_diffrn_orient_matrix_UB_13      0.0110208000
_diffrn_orient_matrix_UB_21      0.0261381000
_diffrn_orient_matrix_UB_22      -0.0282086000
_diffrn_orient_matrix_UB_23      0.0563459000
_diffrn_orient_matrix_UB_31      0.0281771000
_diffrn_orient_matrix_UB_32      0.1381643000
_diffrn_orient_matrix_UB_33      0.0099469000
_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         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                5003
_reflns_number_total             5140
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.052
_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)+(0.0545P)²+0.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0944
_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. Rigid body (RIGU) restrains
 O1B, C4, C25, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(O1B)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(O1)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
4.d X=CH2 refined with riding coordinates:
 C18(H18A,H18B)
4.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C28B(H28D,H28E,
 H28F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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 0.7179(12) 0.5111(7) 0.48175(16) 0.0707(18) Uani 0.69(3) 1 d . . P A 1
O1B O 0.779(2) 0.474(3) 0.4739(7) 0.086(6) Uani 0.31(3) 1 d . . P A 2
O2 O 0.59451(14) 0.71329(12) 0.21851(5) 0.0382(3) Uani 1 1 d . . . . .
C1 C 0.63135(18) 0.51958(15) 0.32824(6) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.75327(19) 0.58750(15) 0.35104(7) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.808410 0.635929 0.329571 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7898(2) 0.58460(18) 0.39960(7) 0.0400(4) Uani 1 1 d . . . . .
C4 C 0.7028(3) 0.5089(2) 0.43519(8) 0.0572(6) Uani 1 1 d . . . . .
C5 C 0.5786(2) 0.43826(17) 0.41476(7) 0.0374(4) Uani 1 1 d . . . . .
C6 C 0.54979(18) 0.44655(15) 0.36575(6) 0.0288(3) Uani 1 1 d . . . . .
H6 H 0.471433 0.402630 0.353904 0.035 Uiso 1 1 calc R U . . .
C7 C 0.68964(18) 0.43298(16) 0.28426(6) 0.0289(3) Uani 1 1 d . . . . .
H7 H 0.612904 0.376037 0.274853 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7126(2) 0.52164(17) 0.23990(6) 0.0339(4) Uani 1 1 d . . . . .
H8A H 0.810615 0.550041 0.239158 0.041 Uiso 1 1 calc R U . . .
H8B H 0.691805 0.480580 0.208137 0.041 Uiso 1 1 calc R U . . .
C9 C 0.61280(18) 0.62903(17) 0.24778(6) 0.0301(4) Uani 1 1 d . . . . .
C10 C 0.53274(17) 0.61410(15) 0.29887(6) 0.0277(3) Uani 1 1 d . . . . .
C11 C 0.5113(2) 0.73210(15) 0.32897(6) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.5951(2) 0.83687(17) 0.32152(7) 0.0389(4) Uani 1 1 d . . . . .
H12 H 0.662070 0.837738 0.295591 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5800(3) 0.93953(19) 0.35221(9) 0.0531(6) Uani 1 1 d . . . . .
H13 H 0.636078 1.008971 0.346446 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4824(3) 0.9399(2) 0.39137(9) 0.0589(6) Uani 1 1 d . . . . .
H14 H 0.472653 1.009052 0.411947 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3998(3) 0.8367(2) 0.39956(8) 0.0533(6) Uani 1 1 d . . . . .
H15 H 0.334083 0.836255 0.425888 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4136(2) 0.73338(18) 0.36887(7) 0.0407(4) Uani 1 1 d . . . . .
H16 H 0.357361 0.664230 0.374933 0.049 Uiso 1 1 calc R U . . .
C17 C 0.39420(18) 0.55339(16) 0.28219(6) 0.0303(4) Uani 1 1 d . . . . .
H17 H 0.395942 0.468625 0.276474 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2721(2) 0.61080(18) 0.27519(7) 0.0380(4) Uani 1 1 d . . . . .
H18A H 0.265767 0.695558 0.280493 0.046 Uiso 1 1 calc R U . . .
H18B H 0.192208 0.566582 0.264933 0.046 Uiso 1 1 calc R U . . .
C19 C 0.81531(18) 0.35596(16) 0.30180(7) 0.0319(4) Uani 1 1 d . . . . .
C20 C 0.7903(2) 0.25455(18) 0.33270(7) 0.0386(4) Uani 1 1 d . . . . .
H20 H 0.696944 0.232680 0.340394 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9015(2) 0.1852(2) 0.35235(8) 0.0466(5) Uani 1 1 d . . . . .
H21 H 0.882321 0.118223 0.373316 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0407(2) 0.2155(2) 0.34078(9) 0.0503(5) Uani 1 1 d . . . . .
H22 H 1.115570 0.169681 0.354115 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0674(2) 0.3135(2) 0.30960(11) 0.0558(6) Uani 1 1 d . . . . .
H23 H 1.160951 0.333669 0.301442 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9558(2) 0.3834(2) 0.28991(9) 0.0462(5) Uani 1 1 d . . . . .
H24 H 0.975697 0.449331 0.268502 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9171(3) 0.6584(2) 0.42033(9) 0.0532(6) Uani 1 1 d . . . . .
C26 C 0.8628(4) 0.7528(3) 0.45938(11) 0.0841(10) Uani 1 1 d . . . . .
H26A H 0.803572 0.812648 0.442789 0.126 Uiso 1 1 calc R U . . .
H26B H 0.942420 0.793687 0.474819 0.126 Uiso 1 1 calc R U . . .
H26C H 0.808451 0.710764 0.484896 0.126 Uiso 1 1 calc R U . . .
C27 C 0.9898(3) 0.7327(3) 0.37850(10) 0.0661(7) Uani 1 1 d . . . . .
H27A H 1.023603 0.677476 0.352749 0.099 Uiso 1 1 calc R U . . .
H27B H 1.068686 0.777700 0.392448 0.099 Uiso 1 1 calc R U . . .
H27C H 0.922730 0.789576 0.364034 0.099 Uiso 1 1 calc R U . . .
C28 C 1.0135(11) 0.5742(6) 0.4500(5) 0.070(2) Uani 0.69(3) 1 d . . P A 1
H28A H 0.962861 0.542028 0.478640 0.105 Uiso 0.69(3) 1 calc R U P A 1
H28B H 1.095228 0.619639 0.461372 0.105 Uiso 0.69(3) 1 calc R U P A 1
H28C H 1.043887 0.507095 0.428803 0.105 Uiso 0.69(3) 1 calc R U P A 1
C28B C 1.0552(19) 0.5630(14) 0.4289(9) 0.060(4) Uani 0.31(3) 1 d . . P A 2
H28D H 1.030845 0.502109 0.453889 0.089 Uiso 0.31(3) 1 calc R U P A 2
H28E H 1.136243 0.609428 0.440267 0.089 Uiso 0.31(3) 1 calc R U P A 2
H28F H 1.077604 0.522675 0.397593 0.089 Uiso 0.31(3) 1 calc R U P A 2
C29 C 0.4910(3) 0.3561(2) 0.45037(7) 0.0496(5) Uani 1 1 d . . . . .
C30 C 0.3695(2) 0.2938(2) 0.42266(8) 0.0458(5) Uani 1 1 d . . . . .
H30A H 0.303888 0.355241 0.410753 0.069 Uiso 1 1 calc R U . . .
H30B H 0.321196 0.238371 0.445232 0.069 Uiso 1 1 calc R U . . .
H30C H 0.406516 0.248163 0.394418 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5867(4) 0.2536(3) 0.47117(12) 0.0864(11) Uani 1 1 d . . . . .
H31A H 0.622749 0.204843 0.443675 0.130 Uiso 1 1 calc R U . . .
H31B H 0.532496 0.201902 0.493551 0.130 Uiso 1 1 calc R U . . .
H31C H 0.664812 0.289695 0.489348 0.130 Uiso 1 1 calc R U . . .
C32 C 0.4249(5) 0.4342(3) 0.49322(10) 0.0918(13) Uani 1 1 d . . . . .
H32A H 0.499456 0.471829 0.512714 0.138 Uiso 1 1 calc R U . . .
H32B H 0.368593 0.381960 0.514721 0.138 Uiso 1 1 calc R U . . .
H32C H 0.365475 0.497313 0.478882 0.138 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 C4 1.239(4) . ?
O1B C4 1.305(12) . ?
O2 C9 1.208(2) . ?
C1 C2 1.488(2) . ?
C1 C6 1.481(2) . ?
C1 C7 1.591(2) . ?
C1 C10 1.583(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.329(3) . ?
C3 C4 1.491(3) . ?
C3 C25 1.539(3) . ?
C4 C5 1.495(3) . ?
C5 C6 1.327(2) . ?
C5 C29 1.534(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.531(2) . ?
C7 C19 1.517(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(3) . ?
C9 C10 1.554(2) . ?
C10 C11 1.518(2) . ?
C10 C17 1.522(2) . ?
C11 C12 1.394(3) . ?
C11 C16 1.398(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.317(3) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C19 C20 1.388(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.539(4) . ?
C25 C27 1.528(4) . ?
C25 C28 1.504(6) . ?
C25 C28B 1.672(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 C30 1.514(3) . ?
C29 C31 1.529(4) . ?
C29 C32 1.544(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 C7 108.84(13) . . ?
C2 C1 C10 109.21(13) . . ?
C6 C1 C2 112.95(14) . . ?
C6 C1 C7 110.66(13) . . ?
C6 C1 C10 111.78(14) . . ?
C10 C1 C7 102.90(12) . . ?
C1 C2 H2 117.3 . . ?
C3 C2 C1 125.32(16) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 C4 118.77(17) . . ?
C2 C3 C25 122.16(19) . . ?
C4 C3 C25 119.06(17) . . ?
O1 C4 C3 123.6(4) . . ?
O1 C4 C5 117.3(4) . . ?
O1B C4 C3 110.6(7) . . ?
O1B C4 C5 124.4(7) . . ?
C3 C4 C5 118.67(16) . . ?
C4 C5 C29 119.53(16) . . ?
C6 C5 C4 118.52(17) . . ?
C6 C5 C29 121.94(17) . . ?
C1 C6 H6 117.1 . . ?
C5 C6 C1 125.76(16) . . ?
C5 C6 H6 117.1 . . ?
C1 C7 H7 107.7 . . ?
C8 C7 C1 103.84(13) . . ?
C8 C7 H7 107.7 . . ?
C19 C7 C1 111.58(14) . . ?
C19 C7 H7 107.7 . . ?
C19 C7 C8 117.98(15) . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 C7 106.86(14) . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
O2 C9 C8 125.58(16) . . ?
O2 C9 C10 124.50(16) . . ?
C8 C9 C10 109.90(14) . . ?
C9 C10 C1 102.17(13) . . ?
C11 C10 C1 111.35(13) . . ?
C11 C10 C9 115.61(14) . . ?
C11 C10 C17 113.69(14) . . ?
C17 C10 C1 111.26(13) . . ?
C17 C10 C9 101.90(13) . . ?
C12 C11 C10 122.37(16) . . ?
C12 C11 C16 117.95(17) . . ?
C16 C11 C10 119.40(16) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C10 C17 H17 117.3 . . ?
C18 C17 C10 125.49(16) . . ?
C18 C17 H17 117.3 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C20 C19 C7 118.87(16) . . ?
C24 C19 C7 123.51(17) . . ?
C24 C19 C20 117.59(17) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.42(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.9(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C3 C25 C26 109.0(2) . . ?
C3 C25 C28B 109.2(5) . . ?
C26 C25 C28B 125.1(8) . . ?
C27 C25 C3 111.22(18) . . ?
C27 C25 C26 106.5(2) . . ?
C27 C25 C28B 94.5(8) . . ?
C28 C25 C3 109.8(3) . . ?
C28 C25 C26 104.6(5) . . ?
C28 C25 C27 115.3(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C5 C29 C32 110.38(18) . . ?
C30 C29 C5 111.41(16) . . ?
C30 C29 C31 107.04(19) . . ?
C30 C29 C32 107.2(2) . . ?
C31 C29 C5 109.0(2) . . ?
C31 C29 C32 111.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C4 C5 C6 171.9(6) . . . . ?
O1 C4 C5 C29 -9.7(7) . . . . ?
O1B C4 C5 C6 -149.9(19) . . . . ?
O1B C4 C5 C29 28.5(19) . . . . ?
O2 C9 C10 C1 -161.85(16) . . . . ?
O2 C9 C10 C11 -40.8(2) . . . . ?
O2 C9 C10 C17 83.0(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 C25 -179.58(18) . . . . ?
C1 C7 C8 C9 -25.53(17) . . . . ?
C1 C7 C19 C20 75.77(19) . . . . ?
C1 C7 C19 C24 -102.2(2) . . . . ?
C1 C10 C11 C12 95.11(19) . . . . ?
C1 C10 C11 C16 -78.68(19) . . . . ?
C1 C10 C17 C18 152.37(17) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C1 C7 C8 -78.39(16) . . . . ?
C2 C1 C7 C19 49.71(18) . . . . ?
C2 C1 C10 C9 81.24(16) . . . . ?
C2 C1 C10 C11 -42.74(18) . . . . ?
C2 C1 C10 C17 -170.68(14) . . . . ?
C2 C3 C4 O1 -171.5(7) . . . . ?
C2 C3 C4 O1B 153.8(17) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C25 C26 117.8(3) . . . . ?
C2 C3 C25 C27 0.6(3) . . . . ?
C2 C3 C25 C28 -128.2(6) . . . . ?
C2 C3 C25 C28B -102.3(9) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C29 177.8(2) . . . . ?
C4 C3 C25 C26 -61.2(3) . . . . ?
C4 C3 C25 C27 -178.3(2) . . . . ?
C4 C3 C25 C28 52.9(7) . . . . ?
C4 C3 C25 C28B 78.7(10) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C29 C30 179.4(2) . . . . ?
C4 C5 C29 C31 -62.7(3) . . . . ?
C4 C5 C29 C32 60.3(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C6 C1 C7 C8 156.94(14) . . . . ?
C6 C1 C7 C19 -74.96(17) . . . . ?
C6 C1 C10 C9 -153.03(13) . . . . ?
C6 C1 C10 C11 82.98(17) . . . . ?
C6 C1 C10 C17 -44.95(18) . . . . ?
C6 C5 C29 C30 -2.3(3) . . . . ?
C6 C5 C29 C31 115.7(2) . . . . ?
C6 C5 C29 C32 -121.3(3) . . . . ?
C7 C1 C2 C3 -122.7(2) . . . . ?
C7 C1 C6 C5 121.59(19) . . . . ?
C7 C1 C10 C9 -34.26(15) . . . . ?
C7 C1 C10 C11 -158.25(13) . . . . ?
C7 C1 C10 C17 73.81(16) . . . . ?
C7 C8 C9 O2 -174.79(17) . . . . ?
C7 C8 C9 C10 3.70(18) . . . . ?
C7 C19 C20 C21 -176.10(18) . . . . ?
C7 C19 C24 C23 176.1(2) . . . . ?
C8 C7 C19 C20 -164.14(16) . . . . ?
C8 C7 C19 C24 17.9(3) . . . . ?
C8 C9 C10 C1 19.64(17) . . . . ?
C8 C9 C10 C11 140.72(15) . . . . ?
C8 C9 C10 C17 -95.48(15) . . . . ?
C9 C10 C11 C12 -20.9(2) . . . . ?
C9 C10 C11 C16 165.32(15) . . . . ?
C9 C10 C17 C18 -99.4(2) . . . . ?
C10 C1 C2 C3 125.70(19) . . . . ?
C10 C1 C6 C5 -124.36(19) . . . . ?
C10 C1 C7 C8 37.39(16) . . . . ?
C10 C1 C7 C19 165.49(13) . . . . ?
C10 C11 C12 C13 -174.99(17) . . . . ?
C10 C11 C16 C15 174.92(19) . . . . ?
C11 C10 C17 C18 25.7(2) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C11 C16 C15 0.9(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C17 C10 C11 C12 -138.28(17) . . . . ?
C17 C10 C11 C16 47.9(2) . . . . ?
C19 C7 C8 C9 -149.57(15) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C25 C3 C4 O1 7.5(7) . . . . ?
C25 C3 C4 O1B -27.2(17) . . . . ?
C25 C3 C4 C5 179.6(2) . . . . ?
C29 C5 C6 C1 -177.63(18) . . . . ?

_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.625
