# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_t-a-cf3-y2
_database_code_depnum_ccdc_archive 'CCDC 2225276'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;Memorial University of Newfoundland
Canada
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H40 O6'
_chemical_formula_sum            'C36 H40 O6'
_chemical_formula_weight         568.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H40O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5112(2)
_cell_length_b                   24.0500(3)
_cell_length_c                   11.0199(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.0650(10)
_cell_angle_gamma                90
_cell_volume                     3254.18(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.0190
_cell_measurement_theta_min      4.4690
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 2 0.0319
-1 1 -2 0.0428
-5 -11 0 0.0230
7 3 2 0.0251
-6 -10 0 0.0259
-7 4 -3 0.0343
8 1 0 0.0227
-8 4 0 0.0336
3 -14 1 0.0217
-7 -7 3 0.0336
7 4 -4 0.0395
6 -5 -5 0.0303
2 15 1 0.0484
-4 1 7 0.0366
-2 -15 2 0.0236

_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9977 -2.0049 1.9996 0.1194 -0.3329 -0.0434
-0.9978 1.0047 -1.9999 -0.0838 0.3279 -0.0096
-5.4236 -11.3403 -0.2335 -0.1123 0.2050 -0.9723
7.2344 3.4685 1.5589 0.5351 -0.5071 0.6757
-6.2460 -9.5985 -0.1775 -0.2549 0.2406 -0.9366
-6.5173 4.0350 -2.6711 -0.7067 0.6705 -0.2258
8.0495 0.5171 -0.4718 0.7675 -0.2713 0.5809
-7.7934 3.6594 0.2427 -0.8861 0.3135 -0.3414
3.4115 -13.9504 0.5292 0.8125 -0.2884 -0.5067
-6.8956 -6.6938 3.3336 -0.5052 -0.2102 -0.8370
7.1986 3.9377 -3.9408 0.6471 0.2688 0.7135
6.4110 -4.9061 -4.7804 0.9064 0.3755 0.1932
1.9713 14.8547 1.0017 -0.3635 -0.1494 0.9196
-4.1441 0.7532 6.7277 -0.5872 -0.7655 -0.2632
-2.4902 -14.6497 1.5550 0.2448 -0.1866 -0.9514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.349
_diffrn_reflns_theta_min         3.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  24.00   0.50    8.08    --  -48.39  45.00  67.00  134
  2  ω   -120.00 -37.00   0.50    8.08    --  -48.39 -45.00 -83.00  166
  3  ω     38.00 121.00   0.50    8.08    --   48.39  45.00  67.00  166
  4  ω    -23.00  57.00   0.50    8.08    --   48.39 -45.00 -83.00  160
  5  ω   -161.00 -79.00   0.50   32.33    --  -90.00 -45.00 -83.00  164
  6  ω    101.00 178.00   0.50   32.33    --  111.50  45.00  67.00  154
  7  ω    -86.00 -13.00   0.50    8.08    --  -48.39 125.00-180.00  146
  8  ω    -65.00 -18.00   0.50   32.33    --  -90.00  61.00  90.00   94
  9  ω    -65.00 -18.00   0.50   32.33    --  -90.00  61.00-120.00   94
 10  ω     40.00 105.00   0.50   32.33    --  111.50 -94.00-150.00  130
 11  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00-120.00   78
 12  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00 -30.00   78
 13  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00  60.00   78
 14  ω    101.00 178.00   0.50   32.33    --  111.50  15.00-180.00  154
 15  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00 150.00   78
 16  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00 -90.00   78
 17  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00-150.00   78
 18  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00  30.00   78
 19  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00 -60.00   78
 20  ω     40.00 105.00   0.50   32.33    --  111.50 -94.00  60.00  130
 21  ω     40.00  79.00   0.50   32.33    --  111.50 -61.00  90.00   78
 22  ω    101.00 178.00   0.50   32.33    --  111.50  30.00 120.00  154
 23  ω     40.00 105.00   0.50   32.33    --  111.50 -94.00 150.00  130
 24  ω     95.00 178.00   0.50   32.33    --  111.50 125.00 -60.00  166
 25  ω     42.00  57.00   0.50   32.33    --  111.50-125.00 -90.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0962248000
_diffrn_orient_matrix_UB_12      -0.0356191000
_diffrn_orient_matrix_UB_13      -0.0240135000
_diffrn_orient_matrix_UB_21      -0.0422480000
_diffrn_orient_matrix_UB_22      0.0050164000
_diffrn_orient_matrix_UB_23      -0.1403663000
_diffrn_orient_matrix_UB_31      0.0685944000
_diffrn_orient_matrix_UB_32      0.0529891000
_diffrn_orient_matrix_UB_33      -0.0028039000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5856
_reflns_number_total             6895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00039(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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.091
_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)+(0.0590P)²+2.7003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1734
_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 O(H) groups, All O(H,H) groups
2. Others
 Sof(O4A)=Sof(H5B)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(O4)=Sof(H5A)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=FVAR(1)
 Sof(O2A)=Sof(H2A)=Sof(H1BC)=Sof(H1BD)=Sof(C2A)=Sof(H2AA)=Sof(H3BC)=Sof(H3BD)=
 1-FVAR(2)
 Sof(O2)=Sof(H2)=Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2B)=Sof(H3AA)=Sof(H3AB)=
 FVAR(2)
 Sof(O6A)=1-FVAR(3)
 Sof(O6)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C2(H2B), C2A(H2AA), C20(H20), C20A(H20A)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C3(H3AA,H3AB), C3(H3BC,H3BD), C19(H19A,H19B),
 C19A(H19C,H19D), C21(H21A,H21B), C21A(H21C,H21D)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27), C32(H32), C33(H33), C35(H35), C36(H36)
3.d Tetrahedral OH refined with riding coordinates:
 O5(H5A), O5(H5B)
3.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2A)
;
_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 0.59003(12) 0.42179(7) 0.78074(16) 0.0457(4) Uani 1 1 d . . . . .
O2 O 0.83568(14) 0.46331(8) 0.98300(18) 0.0419(7) Uani 0.852(6) 1 d . . P A 1
H2 H 0.856089 0.494872 0.964027 0.063 Uiso 0.852(6) 1 calc R U P A 1
O2A O 0.8172(11) 0.4680(6) 0.8481(15) 0.062(5) Uani 0.148(6) 1 d . . P A 2
H2A H 0.773009 0.493763 0.823935 0.094 Uiso 0.148(6) 1 calc R U P A 2
O3 O 0.76675(13) 0.34494(7) 0.96078(15) 0.0434(4) Uani 1 1 d . . . . .
O4 O 0.2593(3) 0.08595(18) 0.6786(3) 0.0522(10) Uani 0.748(8) 1 d . . P B 1
O4A O 0.2649(7) 0.0677(5) 0.7289(15) 0.060(4) Uani 0.252(8) 1 d . . P B 2
O5 O 0.05010(13) 0.05367(7) 0.58587(17) 0.0519(5) Uani 1 1 d . . . . .
H5A H -0.017322 0.050652 0.560070 0.078 Uiso 0.748(8) 1 calc R U P B 1
H5B H -0.017261 0.056549 0.559459 0.078 Uiso 0.252(8) 1 calc R U P B 2
O6 O 0.0524(13) 0.1828(6) 0.7534(11) 0.042(2) Uani 0.61(12) 1 d . . P B 1
O6A O 0.051(2) 0.176(2) 0.778(7) 0.066(6) Uani 0.39(12) 1 d . . P B 2
C1 C 0.65168(17) 0.44545(10) 0.8899(2) 0.0423(5) Uani 1 1 d . . . . .
H1AA H 0.637376 0.425839 0.964191 0.051 Uiso 0.852(6) 1 calc R U P A 1
H1AB H 0.633775 0.485309 0.896322 0.051 Uiso 0.852(6) 1 calc R U P A 1
H1BC H 0.615046 0.435054 0.958709 0.051 Uiso 0.148(6) 1 calc R U P A 2
H1BD H 0.645255 0.486330 0.880831 0.051 Uiso 0.148(6) 1 calc R U P A 2
C2 C 0.7706(3) 0.43811(18) 0.8770(4) 0.0358(9) Uani 0.852(6) 1 d . . P A 1
H2B H 0.782558 0.458188 0.801209 0.043 Uiso 0.852(6) 1 calc R U P A 1
C2A C 0.773(2) 0.4323(13) 0.932(3) 0.052(7) Uani 0.148(6) 1 d . . P A 2
H2AA H 0.804517 0.436148 1.022532 0.063 Uiso 0.148(6) 1 calc R U P A 2
C3 C 0.80031(18) 0.37763(10) 0.8670(2) 0.0429(5) Uani 1 1 d . . . . .
H3AA H 0.765215 0.363265 0.784748 0.051 Uiso 0.852(6) 1 calc R U P A 1
H3AB H 0.880150 0.374298 0.874129 0.051 Uiso 0.852(6) 1 calc R U P A 1
H3BC H 0.754674 0.372167 0.783912 0.051 Uiso 0.148(6) 1 calc R U P A 2
H3BD H 0.878527 0.373561 0.864071 0.051 Uiso 0.148(6) 1 calc R U P A 2
C4 C 0.75867(17) 0.28811(9) 0.9394(2) 0.0371(5) Uani 1 1 d . . . . .
C5 C 0.80460(17) 0.26076(10) 0.8519(2) 0.0386(5) Uani 1 1 d . . . . .
H5 H 0.844665 0.280875 0.801373 0.046 Uiso 1 1 calc R U . . .
C6 C 0.79170(17) 0.20326(10) 0.8383(2) 0.0371(5) Uani 1 1 d . . . . .
H6 H 0.824315 0.184736 0.778493 0.045 Uiso 1 1 calc R U . . .
C7 C 0.73316(16) 0.17239(9) 0.9088(2) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.68836(19) 0.20145(10) 0.9974(2) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.648083 0.181542 1.048020 0.051 Uiso 1 1 calc R U . . .
C9 C 0.70109(19) 0.25812(10) 1.0131(2) 0.0422(5) Uani 1 1 d . . . . .
H9 H 0.670408 0.276621 1.074489 0.051 Uiso 1 1 calc R U . . .
C10 C 0.71482(18) 0.10930(9) 0.8925(2) 0.0400(5) Uani 1 1 d . . . . .
C11 C 0.7505(2) 0.08090(11) 1.0191(3) 0.0487(6) Uani 1 1 d . . . . .
H11A H 0.704643 0.094046 1.076027 0.073 Uiso 1 1 calc R U . . .
H11B H 0.826750 0.090058 1.052603 0.073 Uiso 1 1 calc R U . . .
H11C H 0.742700 0.040518 1.009190 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7825(2) 0.08419(11) 0.8044(3) 0.0492(6) Uani 1 1 d . . . . .
H12A H 0.769480 0.044033 0.797537 0.074 Uiso 1 1 calc R U . . .
H12B H 0.859989 0.091095 0.836500 0.074 Uiso 1 1 calc R U . . .
H12C H 0.761477 0.101368 0.722630 0.074 Uiso 1 1 calc R U . . .
C13 C 0.59341(18) 0.09863(9) 0.8390(2) 0.0407(5) Uani 1 1 d . . . . .
C14 C 0.5242(2) 0.07184(13) 0.9019(3) 0.0549(7) Uani 1 1 d . . . . .
H14 H 0.552621 0.056707 0.981188 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4126(2) 0.06605(14) 0.8529(3) 0.0615(8) Uani 1 1 d . . . . .
H15 H 0.366677 0.047988 0.899976 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3702(2) 0.08582(11) 0.7401(3) 0.0527(7) Uani 1 1 d . . . . .
C17 C 0.4372(2) 0.11046(13) 0.6699(3) 0.0643(8) Uani 1 1 d . . . . .
H17 H 0.408654 0.122889 0.588243 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5474(2) 0.11685(12) 0.7204(3) 0.0577(7) Uani 1 1 d . . . . .
H18 H 0.593022 0.134333 0.672086 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1836(3) 0.07812(16) 0.7635(3) 0.0447(11) Uani 0.748(8) 1 d . . P B 1
H19A H 0.200898 0.104627 0.833238 0.054 Uiso 0.748(8) 1 calc R U P B 1
H19B H 0.190357 0.039893 0.797396 0.054 Uiso 0.748(8) 1 calc R U P B 1
C19A C 0.1997(8) 0.1104(5) 0.6916(13) 0.050(4) Uani 0.252(8) 1 d . . P B 2
H19C H 0.210666 0.137100 0.761167 0.060 Uiso 0.252(8) 1 calc R U P B 2
H19D H 0.229148 0.128391 0.624191 0.060 Uiso 0.252(8) 1 calc R U P B 2
C20 C 0.0698(3) 0.08784(19) 0.6938(5) 0.0384(9) Uani 0.748(8) 1 d . . P B 1
H20 H 0.018235 0.076158 0.748044 0.046 Uiso 0.748(8) 1 calc R U P B 1
C20A C 0.0929(13) 0.1071(7) 0.6519(15) 0.054(4) Uani 0.252(8) 1 d . . P B 2
H20A H 0.087866 0.131277 0.577164 0.064 Uiso 0.252(8) 1 calc R U P B 2
C21 C 0.0389(4) 0.14728(17) 0.6476(4) 0.0414(9) Uani 0.748(8) 1 d . . P B 1
H21A H 0.086565 0.159680 0.590776 0.050 Uiso 0.748(8) 1 calc R U P B 1
H21B H -0.037564 0.148298 0.602629 0.050 Uiso 0.748(8) 1 calc R U P B 1
C21A C 0.0184(14) 0.1311(6) 0.699(2) 0.080(6) Uani 0.252(8) 1 d . . P B 2
H21C H -0.015119 0.102896 0.745598 0.096 Uiso 0.252(8) 1 calc R U P B 2
H21D H -0.039041 0.144466 0.630803 0.096 Uiso 0.252(8) 1 calc R U P B 2
C22 C 0.06023(18) 0.23653(10) 0.7375(2) 0.0432(5) Uani 1 1 d . . . . .
C23 C 0.0207(2) 0.26186(12) 0.6260(2) 0.0518(7) Uani 1 1 d . . . . .
H23 H -0.018846 0.240743 0.559387 0.062 Uiso 1 1 calc R U . . .
C24 C 0.03846(18) 0.31815(11) 0.6105(2) 0.0459(6) Uani 1 1 d . . . . .
H24 H 0.010409 0.335116 0.533084 0.055 Uiso 1 1 calc R U . . .
C25 C 0.09613(17) 0.35007(10) 0.7054(2) 0.0395(5) Uani 1 1 d . . . . .
C26 C 0.13166(18) 0.32374(10) 0.8191(2) 0.0411(5) Uani 1 1 d . . . . .
H26 H 0.168795 0.345028 0.886888 0.049 Uiso 1 1 calc R U . . .
C27 C 0.11457(19) 0.26798(10) 0.8361(2) 0.0424(5) Uani 1 1 d . . . . .
H27 H 0.139655 0.251161 0.914360 0.051 Uiso 1 1 calc R U . . .
C28 C 0.12504(18) 0.41134(10) 0.6908(2) 0.0425(5) Uani 1 1 d . . . . .
C29 C 0.0852(2) 0.43304(13) 0.5583(3) 0.0552(7) Uani 1 1 d . . . . .
H29A H 0.005401 0.432681 0.538968 0.083 Uiso 1 1 calc R U . . .
H29B H 0.113468 0.409116 0.499699 0.083 Uiso 1 1 calc R U . . .
H29C H 0.111376 0.471132 0.551834 0.083 Uiso 1 1 calc R U . . .
C30 C 0.07031(19) 0.44661(11) 0.7762(3) 0.0499(6) Uani 1 1 d . . . . .
H30A H 0.091729 0.485580 0.770606 0.075 Uiso 1 1 calc R U . . .
H30B H 0.092946 0.433594 0.861509 0.075 Uiso 1 1 calc R U . . .
H30C H -0.008953 0.443341 0.751294 0.075 Uiso 1 1 calc R U . . .
C31 C 0.25017(17) 0.41609(10) 0.7211(2) 0.0385(5) Uani 1 1 d . . . . .
C32 C 0.30668(17) 0.44497(9) 0.8215(2) 0.0399(5) Uani 1 1 d . . . . .
H32 H 0.267433 0.463289 0.875560 0.048 Uiso 1 1 calc R U . . .
C33 C 0.42030(18) 0.44786(10) 0.8453(2) 0.0413(5) Uani 1 1 d . . . . .
H33 H 0.457515 0.467901 0.915042 0.050 Uiso 1 1 calc R U . . .
C34 C 0.47819(17) 0.42171(10) 0.7678(2) 0.0390(5) Uani 1 1 d . . . . .
C35 C 0.42334(19) 0.39175(13) 0.6676(2) 0.0507(6) Uani 1 1 d . . . . .
H35 H 0.462743 0.372990 0.614322 0.061 Uiso 1 1 calc R U . . .
C36 C 0.31090(19) 0.38933(12) 0.6456(2) 0.0504(6) Uani 1 1 d . . . . .
H36 H 0.274008 0.368698 0.576654 0.060 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 1.418(3) . ?
O1 C34 1.379(2) . ?
O2 H2 0.8400 . ?
O2 C2 1.425(4) . ?
O2A H2A 0.8400 . ?
O2A C2A 1.45(3) . ?
O3 C3 1.425(3) . ?
O3 C4 1.387(3) . ?
O4 C16 1.423(4) . ?
O4 C19 1.466(6) . ?
O4A C16 1.371(9) . ?
O4A C19A 1.327(17) . ?
O5 H5A 0.8400 . ?
O5 H5B 0.8400 . ?
O5 C20 1.428(5) . ?
O5 C20A 1.522(15) . ?
O6 C21 1.429(15) . ?
O6 C22 1.310(15) . ?
O6A C21A 1.38(3) . ?
O6A C22 1.54(7) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.532(5) . ?
C1 C2A 1.54(3) . ?
C2 H2B 1.0000 . ?
C2 C3 1.511(5) . ?
C2A H2AA 1.0000 . ?
C2A C3 1.57(3) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C4 C5 1.380(3) . ?
C4 C9 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 C8 1.402(3) . ?
C7 C10 1.540(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.540(3) . ?
C10 C12 1.530(3) . ?
C10 C13 1.542(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.370(4) . ?
C13 C18 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.341(4) . ?
C16 C17 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(5) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.326(18) . ?
C20 H20 1.0000 . ?
C20 C21 1.542(7) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.29(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 C23 1.375(4) . ?
C22 C27 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 C26 1.398(3) . ?
C25 C28 1.533(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.541(4) . ?
C28 C30 1.523(4) . ?
C28 C31 1.541(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(3) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(3) . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 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
C34 O1 C1 117.65(18) . . ?
C2 O2 H2 109.5 . . ?
C2A O2A H2A 109.5 . . ?
C4 O3 C3 116.25(18) . . ?
C16 O4 C19 112.7(3) . . ?
C19A O4A C16 107.8(10) . . ?
C20 O5 H5A 109.5 . . ?
C20A O5 H5B 109.5 . . ?
C22 O6 C21 118.7(8) . . ?
C21A O6A C22 126(6) . . ?
O1 C1 H1AA 110.8 . . ?
O1 C1 H1AB 110.8 . . ?
O1 C1 H1BC 107.0 . . ?
O1 C1 H1BD 107.0 . . ?
O1 C1 C2 104.7(2) . . ?
O1 C1 C2A 121.4(12) . . ?
H1AA C1 H1AB 108.9 . . ?
H1BC C1 H1BD 106.7 . . ?
C2 C1 H1AA 110.8 . . ?
C2 C1 H1AB 110.8 . . ?
C2A C1 H1BC 107.0 . . ?
C2A C1 H1BD 107.0 . . ?
O2 C2 C1 106.7(3) . . ?
O2 C2 H2B 109.0 . . ?
O2 C2 C3 111.1(3) . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 C1 112.0(3) . . ?
C3 C2 H2B 109.0 . . ?
O2A C2A C1 99.1(17) . . ?
O2A C2A H2AA 117.3 . . ?
O2A C2A C3 93.5(19) . . ?
C1 C2A H2AA 117.3 . . ?
C1 C2A C3 108.8(18) . . ?
C3 C2A H2AA 117.3 . . ?
O3 C3 C2 111.6(2) . . ?
O3 C3 C2A 90.5(11) . . ?
O3 C3 H3AA 109.3 . . ?
O3 C3 H3AB 109.3 . . ?
O3 C3 H3BC 113.5 . . ?
O3 C3 H3BD 113.5 . . ?
C2 C3 H3AA 109.3 . . ?
C2 C3 H3AB 109.3 . . ?
C2A C3 H3BC 113.5 . . ?
C2A C3 H3BD 113.5 . . ?
H3AA C3 H3AB 108.0 . . ?
H3BC C3 H3BD 110.8 . . ?
C5 C4 O3 124.2(2) . . ?
C5 C4 C9 119.6(2) . . ?
C9 C4 O3 116.2(2) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 116.7(2) . . ?
C6 C7 C10 123.2(2) . . ?
C8 C7 C10 120.1(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C7 C10 C11 108.7(2) . . ?
C7 C10 C13 108.80(17) . . ?
C11 C10 C13 111.4(2) . . ?
C12 C10 C7 112.0(2) . . ?
C12 C10 C11 107.5(2) . . ?
C12 C10 C13 108.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 123.8(2) . . ?
C14 C13 C18 115.8(2) . . ?
C18 C13 C10 120.4(2) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
O4A C16 C17 139.8(7) . . ?
C15 C16 O4 128.2(3) . . ?
C15 C16 O4A 99.9(7) . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 O4 111.9(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 118.7 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
O4 C19 C20 108.6(3) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O4A C19A H19C 106.0 . . ?
O4A C19A H19D 106.0 . . ?
H19C C19A H19D 106.3 . . ?
C20A C19A O4A 125.3(11) . . ?
C20A C19A H19C 106.0 . . ?
C20A C19A H19D 106.0 . . ?
O5 C20 C19 109.4(3) . . ?
O5 C20 H20 108.0 . . ?
O5 C20 C21 105.4(4) . . ?
C19 C20 H20 108.0 . . ?
C19 C20 C21 117.8(4) . . ?
C21 C20 H20 108.0 . . ?
O5 C20A H20A 97.9 . . ?
C19A C20A O5 116.6(10) . . ?
C19A C20A H20A 97.9 . . ?
C21A C20A O5 110.9(16) . . ?
C21A C20A C19A 126.9(13) . . ?
C21A C20A H20A 97.9 . . ?
O6 C21 C20 107.6(7) . . ?
O6 C21 H21A 110.2 . . ?
O6 C21 H21B 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O6A C21A H21C 108.2 . . ?
O6A C21A H21D 108.2 . . ?
C20A C21A O6A 117(2) . . ?
C20A C21A H21C 108.2 . . ?
C20A C21A H21D 108.2 . . ?
H21C C21A H21D 107.3 . . ?
O6 C22 C23 122.2(6) . . ?
O6 C22 C27 118.0(6) . . ?
C23 C22 O6A 130(2) . . ?
C23 C22 C27 119.7(2) . . ?
C27 C22 O6A 110(2) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.1(2) . . ?
C24 C25 C28 123.6(2) . . ?
C26 C25 C28 119.2(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(2) . . ?
C27 C26 H26 118.9 . . ?
C22 C27 H27 120.3 . . ?
C26 C27 C22 119.3(2) . . ?
C26 C27 H27 120.3 . . ?
C25 C28 C29 112.6(2) . . ?
C25 C28 C31 107.39(18) . . ?
C30 C28 C25 109.1(2) . . ?
C30 C28 C29 107.1(2) . . ?
C30 C28 C31 112.5(2) . . ?
C31 C28 C29 108.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 123.6(2) . . ?
C32 C31 C36 117.3(2) . . ?
C36 C31 C28 119.1(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
O1 C34 C35 114.9(2) . . ?
C33 C34 O1 125.5(2) . . ?
C33 C34 C35 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.1(2) . . ?
C35 C36 H36 118.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O5 0.84 1.98 2.785(2) 159.8 2_656 yes
O2A H2A O4A 0.84 1.90 2.683(17) 153.9 2_656 yes
O5 H5A O2 0.84 1.90 2.735(2) 171.4 4_465 yes

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 O2 177.8(2) . . . . ?
O1 C1 C2 C3 -60.5(3) . . . . ?
O1 C1 C2A O2A 77.9(18) . . . . ?
O1 C1 C2A C3 -19(2) . . . . ?
O1 C34 C35 C36 -179.5(2) . . . . ?
O2 C2 C3 O3 70.4(3) . . . . ?
O2A C2A C3 O3 174.1(13) . . . . ?
O3 C4 C5 C6 179.81(19) . . . . ?
O3 C4 C9 C8 179.5(2) . . . . ?
O4 C16 C17 C18 175.9(3) . . . . ?
O4 C19 C20 O5 53.3(4) . . . . ?
O4 C19 C20 C21 -67.0(5) . . . . ?
O4A C16 C17 C18 -173.9(8) . . . . ?
O4A C19A C20A O5 -31(2) . . . . ?
O4A C19A C20A C21A 120(3) . . . . ?
O5 C20 C21 O6 177.3(7) . . . . ?
O5 C20A C21A O6A 170(4) . . . . ?
O6 C22 C23 C24 -174.9(8) . . . . ?
O6 C22 C27 C26 174.9(7) . . . . ?
O6A C22 C23 C24 180(2) . . . . ?
O6A C22 C27 C26 179.6(15) . . . . ?
C1 O1 C34 C33 7.4(3) . . . . ?
C1 O1 C34 C35 -171.9(2) . . . . ?
C1 C2 C3 O3 -48.7(3) . . . . ?
C1 C2A C3 O3 -85.1(15) . . . . ?
C3 O3 C4 C5 16.2(3) . . . . ?
C3 O3 C4 C9 -164.44(19) . . . . ?
C4 O3 C3 C2 160.8(2) . . . . ?
C4 O3 C3 C2A 170.8(10) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C5 C6 C7 C10 178.0(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C10 C11 127.2(2) . . . . ?
C6 C7 C10 C12 8.6(3) . . . . ?
C6 C7 C10 C13 -111.3(2) . . . . ?
C7 C8 C9 C4 0.6(4) . . . . ?
C7 C10 C13 C14 -114.0(3) . . . . ?
C7 C10 C13 C18 65.5(3) . . . . ?
C8 C7 C10 C11 -53.7(3) . . . . ?
C8 C7 C10 C12 -172.3(2) . . . . ?
C8 C7 C10 C13 67.9(3) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
C10 C7 C8 C9 -178.7(2) . . . . ?
C10 C13 C14 C15 175.9(3) . . . . ?
C10 C13 C18 C17 -177.1(3) . . . . ?
C11 C10 C13 C14 5.9(3) . . . . ?
C11 C10 C13 C18 -174.6(2) . . . . ?
C12 C10 C13 C14 124.0(3) . . . . ?
C12 C10 C13 C18 -56.5(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C13 C18 C17 2.5(4) . . . . ?
C14 C15 C16 O4 -176.9(3) . . . . ?
C14 C15 C16 O4A 176.0(5) . . . . ?
C14 C15 C16 C17 2.1(5) . . . . ?
C15 C16 C17 C18 -3.2(5) . . . . ?
C16 O4 C19 C20 171.2(3) . . . . ?
C16 O4A C19A C20A 168.7(14) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C18 C13 C14 C15 -3.7(4) . . . . ?
C19 O4 C16 C15 18.6(5) . . . . ?
C19 O4 C16 C17 -160.4(3) . . . . ?
C19 C20 C21 O6 -60.4(8) . . . . ?
C19A O4A C16 C15 131.3(11) . . . . ?
C19A O4A C16 C17 -56.9(15) . . . . ?
C19A C20A C21A O6A 18(5) . . . . ?
C21 O6 C22 C23 22.4(15) . . . . ?
C21 O6 C22 C27 -154.9(9) . . . . ?
C21A O6A C22 C23 13(4) . . . . ?
C21A O6A C22 C27 -169(2) . . . . ?
C22 O6 C21 C20 161.6(10) . . . . ?
C22 O6A C21A C20A 86(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C22 C27 C26 -2.5(4) . . . . ?
C23 C24 C25 C26 -2.7(3) . . . . ?
C23 C24 C25 C28 175.5(2) . . . . ?
C24 C25 C26 C27 2.6(3) . . . . ?
C24 C25 C28 C29 -1.3(3) . . . . ?
C24 C25 C28 C30 117.5(2) . . . . ?
C24 C25 C28 C31 -120.2(2) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C25 C28 C31 C32 -114.5(3) . . . . ?
C25 C28 C31 C36 64.4(3) . . . . ?
C26 C25 C28 C29 176.9(2) . . . . ?
C26 C25 C28 C30 -64.3(3) . . . . ?
C26 C25 C28 C31 58.0(3) . . . . ?
C27 C22 C23 C24 2.4(4) . . . . ?
C28 C25 C26 C27 -175.7(2) . . . . ?
C28 C31 C32 C33 179.7(2) . . . . ?
C28 C31 C36 C35 -179.8(3) . . . . ?
C29 C28 C31 C32 123.8(3) . . . . ?
C29 C28 C31 C36 -57.4(3) . . . . ?
C30 C28 C31 C32 5.6(3) . . . . ?
C30 C28 C31 C36 -175.5(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C32 C33 C34 O1 179.5(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 O1 C1 C2 179.0(2) . . . . ?
C34 O1 C1 C2A 161.1(13) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.404 0.250 -0.758 235.6 69.7 '1 C6H14,1 CH8O'
2 0.596 0.750 -0.879 235.6 69.8 '1 C6H14,1 CH8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.757
