# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_hujinhua_53p-3-1_collect
_audit_block_doi                 10.5517/ccdc.csd.cc290zx7
_database_code_depnum_ccdc_archive 'CCDC 2116119'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;South China Sea Institute of Oceanology
China
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C20 H32 O2)'
_chemical_formula_sum            'C60 H96 O6'
_chemical_formula_weight         913.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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                   9.5634(5)
_cell_length_b                   13.0900(7)
_cell_length_c                   21.2717(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.796(5)
_cell_angle_gamma                90
_cell_volume                     2659.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6383
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      64.9050
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.1
_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  0.0613
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.967
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  26.00   0.50    1.20    --    0.00 -76.00  65.00   66
  2  ω    -29.00  -4.00   0.50    1.20    --    0.00 -82.00 -30.00   50
  3  ω    -23.00  26.00   0.50    1.20    --    0.00 -82.00 150.00   98
  4  ω    -32.00  31.00   0.50    1.20    --    0.00 -82.00 -90.00  126
  5  ω    -53.00 -14.00   0.50    1.20    --    0.00 -76.00  65.00   78
  6  ω     51.00  86.00   0.50    1.20    --    0.00  38.00 -90.00   70
  7  ω     18.00  48.00   0.50    1.20    --    0.00  38.00 -90.00   60
  8  ω     -1.00  30.00   0.50    1.20    --    0.00 -82.00-150.00   62
  9  ω     89.00 185.00   0.50   11.00    --   95.80  30.00 150.00  192
 10  ω     26.00 119.00   0.50   11.00    --   95.80 -61.00  90.00  186
 11  ω     78.00 105.00   0.50   11.00    --   95.80 -77.00  30.00   54
 12  ω     79.00 178.00   0.50   11.00    --   95.80  30.00-180.00  198
 13  ω    145.00 172.00   0.50   11.00    --   95.80  61.00 -60.00   54
 14  ω     20.00 118.00   0.50   11.00    --   95.80 -61.00 -60.00  196
 15  ω     73.00  98.00   0.50   11.00    --   95.80  61.00 -60.00   50
 16  ω     27.00  58.00   0.50   11.00    --   95.80 -77.00  30.00   62
 17  ω     13.00  43.00   0.50   11.00    --   95.80 -77.00  90.00   60
 18  ω     83.00 156.00   0.50   11.00    --   95.80  45.00-150.00  146
 19  ω     55.00 116.00   0.50   11.00    --   95.80 -77.00  90.00  122
 20  ω     78.00 183.00   0.50   11.00    --   95.80  61.00  90.00  210
 21  ω     82.00 184.00   0.50   11.00    --   95.80  30.00 -30.00  204
 22  ω     92.00 172.00   0.50   11.00    --   95.80  30.00 -60.00  160
 23  ω     98.00 176.00   0.50   11.00    --   95.80  61.00-120.00  156
 24  ω    160.00 185.00   0.50   11.00    --   95.80  77.00-150.00   50
 25  ω     86.00 143.00   0.50   11.00    --   95.80  77.00-150.00  114
;
_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      0.1216720000
_diffrn_orient_matrix_UB_12      -0.0617810000
_diffrn_orient_matrix_UB_13      -0.0258911000
_diffrn_orient_matrix_UB_21      0.1055518000
_diffrn_orient_matrix_UB_22      0.0759131000
_diffrn_orient_matrix_UB_23      0.0308003000
_diffrn_orient_matrix_UB_31      0.0076939000
_diffrn_orient_matrix_UB_32      -0.0654211000
_diffrn_orient_matrix_UB_33      0.0602744000
_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         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5990
_reflns_number_total             9427
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         9427
_refine_ls_number_restraints     1434
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1030P)²+2.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00L-C011 = O00M-C35 = O015-C01F = O0-C37 = O01U-C8' = O01T-C8 = O00D-C10 =
 O00C-C10 = O00G-C31 = O00F-C01K = O00U-C29 = O00T-C016
 1.43 with sigma of 0.01
 O00L-C011
 1.43 with sigma of 0.01
 C17-C8 = C8-C7
 1.54 with sigma of 0.02
 O01T-C8
 1.43 with sigma of 0.02
 C8-C7 = C7-C6
 1.54 with sigma of 0.02
 O01U-C8'
 1.43 with sigma of 0.02
 C17'-C8' = C8'-C7'
 1.54 with sigma of 0.02
 C6'-C7' = C7'-C8'
 1.54 with sigma of 0.02
 C22-C31 = C31-C32
 1.54 with sigma of 0.02
 C01B-C014 = C014-C01K
 1.54 with sigma of 0.02
 C013-C01B = C01B-C014
 1.54 with sigma of 0.02
 C32-C31
 1.54 with sigma of 0.02
 C01N-C01K = C01K-C014
 1.54 with sigma of 0.02
 C01N-C01K
 1.54 with sigma of 0.02
 C00Y-C01K = C01K-C014
 1.54 with sigma of 0.02
 C016-C00Y = C00Y-C01K
 1.54 with sigma of 0.02
 C00Y-C01K = C01K-C01N
 1.54 with sigma of 0.02
 C01V-C37 = C37-C36
 1.54 with sigma of 0.02
 C00H-C01F = C01F-C01U
 1.54 with sigma of 0.02
 C011-C00H = C00H-C01F
 1.54 with sigma of 0.02
 C01U-C01F
 1.54 with sigma of 0.02
 C33-C35
 1.54 with sigma of 0.02
 C008-C005 = C21-C008 = C21-C34 = C00Q-C005 = C34-C36 = C019-C00Q = C37-C36 =
 C01F-C019 = C33-C37 = C01F-C00H = C00H-C005 = C21-C33 = C011-C00H = C33-C35 =
 C35-C00O = C011-C00O = C01U-C01F = C37-C01V
 1.54 with sigma of 0.01
 C005-C00Q = C00Q-C019
 1.54 with sigma of 0.02
 C35-C33 = C33-C37
 1.54 with sigma of 0.02
 C33-C37 = C37-C01V
 1.54 with sigma of 0.02
 C00Q-C019 = C019-C01F
 1.54 with sigma of 0.02
 C01V-C37
 1.54 with sigma of 0.02
 C019-C01F = C01F-C00H
 1.54 with sigma of 0.02
 C01F-C00H = C00H-C005
 1.54 with sigma of 0.02
 C00H-C011
 1.54 with sigma of 0.02
 C00H-O00L
 2.426 with sigma of 0.04
 C01V-O0
 2.426 with sigma of 0.04
 C17-C7
 2.515 with sigma of 0.04
 O01T-C7
 2.426 with sigma of 0.04
 C17'-C7'
 2.515 with sigma of 0.04
 C6'-C8'
 2.515 with sigma of 0.04
 O01U-C7'
 2.426 with sigma of 0.04
 C8-C6
 2.515 with sigma of 0.04
 C016-C01K
 2.515 with sigma of 0.04
 C013-C014
 2.515 with sigma of 0.04
 C01B-C01K
 2.515 with sigma of 0.04
 C22-C32
 2.515 with sigma of 0.04
 C01N-O00F
 2.426 with sigma of 0.04
 C00Y-C014
 2.515 with sigma of 0.04
 C00Y-C01N
 2.515 with sigma of 0.04
 C01N-C014
 2.515 with sigma of 0.04
 C32-O00G
 2.426 with sigma of 0.04
 C00Q-C01F
 2.515 with sigma of 0.04
 C33-O00M
 2.426 with sigma of 0.04
 C011-C01F
 2.515 with sigma of 0.04
 C01U-O015
 2.426 with sigma of 0.04
 C005-C019
 2.515 with sigma of 0.04
 C019-C00H
 2.515 with sigma of 0.04
 C01F-C005
 2.515 with sigma of 0.04
 C01V-C36
 2.515 with sigma of 0.04
 C33-C01V
 2.515 with sigma of 0.04
 C00H-C01U
 2.515 with sigma of 0.04
 C35-C37
 2.515 with sigma of 0.04
 C17'-C8' \\sim C17-C8 \\sim C8'-C7' \\sim C8-C7 \\sim C7-C6 \\sim C6'-C7'
\\sim C6'-C5 \\sim C6-C5
 with sigma of 0.02
 O0-C37 \\sim O015-C01F
 with sigma of 0.02
 O00M-C35 \\sim O00L-C011
 with sigma of 0.02
 O00T-C016 \\sim O00U-C29
 with sigma of 0.02
 O00C-C10 \\sim O00D-C10
 with sigma of 0.02
 O01U-C8' \\sim O01T-C8
 with sigma of 0.02
 C012-C01S \\sim C012-C01T
 with sigma of 0.02
 C00E-C01L \\sim C00E-C24
 with sigma of 0.02
 C00D-C018 \\sim C00D-C0
 with sigma of 0.02
 C8-C9 \\sim C8'-C9
 with sigma of 0.02
 C01B-C013 \\sim C27-C30 \\sim C01B-C014 \\sim C30-C28 \\sim C013-C00Y \\sim
C22-C27 \\sim C31-C28 ~
 C01K-C014 \\sim C01K-C00Y \\sim C22-C31 \\sim C016-C00Y \\sim C29-C22 \\sim
C016-C00Z \\sim C29-C00Z ~
 C31-C32 \\sim C01N-C01K
 with sigma of 0.02
 O00G-C31 \\sim O00F-C01K
 with sigma of 0.02
 C011-C00O \\sim C35-C00O \\sim C008-C005 \\sim C21-C008 \\sim C21-C34 \\sim
C00Q-C005 \\sim C019-C00Q
 \\sim C34-C36 \\sim C01F-C019 \\sim C37-C36 \\sim C33-C37 \\sim C01F-C00H
\\sim C00H-C005 \\sim C21-C33 ~
 C33-C35 \\sim C011-C00H \\sim C37-C01V \\sim C01U-C01F
 with sigma of 0.02
3. Rigid bond restraints
 C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C005 \\sim C00H \\sim O00L \\sim C00Q \\sim C011 \\sim O015 \\sim C019 \\sim
C01F \\sim C01U \\sim C21 \\sim C33 \\sim O00M \\sim C34 \\sim C35 \\sim O0
\\sim C36 \\sim C37 \\sim C01V: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O00D \\sim O00C: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O00F \\sim C00Y \\sim C013 \\sim C014 \\sim C01B \\sim C01K \\sim C01N \\sim
O00G \\sim O00U \\sim C22 \\sim C27 \\sim C28 \\sim C30 \\sim C31 \\sim C32
\\sim C016 \\sim O00T \\sim C29: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim O01T \\sim C17 \\sim C6' \\sim C7' \\sim C8' \\sim O01U \\sim
C17' \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C0: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C01F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C005, C01F, C00H, O00L, C00Q, C019, C011, C01L, O015, C018, C01U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C34, C24, C33, O0, O00M, C0, C35, C36, C01V, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O00F, C01N, C01B, O00T, C016, C00Y, C01K, C013, C01S, C014
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O00C, O00D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C17, C6, O01T, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6', C17', C8', C7', O01U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01T, C30, C28, C01R, C32, O00G, C29, O00U, C31, C22, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H5B)=Sof(H9B)=Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(C7')=Sof(H7'A)=Sof(H7'B)=
 Sof(C8')=Sof(O01U)=Sof(H7)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H5A)=Sof(H9A)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(O01T)=Sof(H6)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(O00G)=Sof(H00V)=Sof(O00U)=Sof(H00W)=Sof(C22)=Sof(H22)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(2)
 Sof(O00F)=Sof(H00O)=Sof(O00T)=Sof(H00T)=Sof(C00Y)=Sof(H00Y)=Sof(C013)=
 Sof(H013)=Sof(C014)=Sof(H01U)=Sof(H01V)=Sof(C016)=Sof(H016)=Sof(C01B)=
 Sof(H01X)=Sof(H01Y)=Sof(C01K)=Sof(C01N)=Sof(H2)=Sof(HE)=Sof(HF)=FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C33)=Sof(H33)=Sof(O00M)=Sof(H00N)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35)=Sof(O0)=Sof(H0)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C37)=Sof(C01V)=Sof(H01Q)=Sof(H01R)=Sof(H01S)=1-FVAR(3)
 Sof(C005)=Sof(H005)=Sof(C00H)=Sof(H00H)=Sof(O00L)=Sof(H00L)=Sof(C00Q)=
 Sof(H00D)=Sof(H00F)=Sof(C011)=Sof(H011)=Sof(O015)=Sof(H015)=Sof(C019)=
 Sof(H01D)=Sof(H01E)=Sof(C01F)=Sof(C01U)=Sof(H01N)=Sof(H01O)=Sof(H01P)=FVAR(3)
 Fixed Sof: O00C(0.5) H00X(0.5) H00E(0.5) H00C(0.5) H10(0.5) H10A(0.5)
 H012(0.5) H01T(0.5) C018(0.5) H01A(0.5) H01B(0.5) H01C(0.5) C01L(0.5)
 H01K(0.5) H01L(0.5) H01M(0.5) C01S(0.5) H3(0.5) HG(0.5) HH(0.5) O00D(0.5)
 H00Z(0.5) C01T(0.5) H4(0.5) HI(0.5) HJ(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5)
7.a Riding coordinates:
 O00L(H00L), O00T(H00T), O0(H0)
7.b Ternary CH refined with riding coordinates:
 C5(H5A), C5(H5B), C005(H005), C3(H3A), C00E(H00E), C00E(H00C), C00H(H00H),
 C9(H9A), C9(H9B), C00P(H00P), C10(H10), C10(H10A), C00Y(H00Y), C011(H011),
 C012(H012), C012(H01T), C013(H013), C016(H016), C01A(H01W), C1(H1A), C22(H22),
 C27(H27), C29(H29), C21(H21), C33(H33), C35(H35)
7.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C003(H00A,H00B), C14(H14A,H14B), C00N(H00Q,H00R), C00Q(H00D,
 H00F), C2(H2A,H2B), C00V(H00K,H00M), C00W(H00S,H00U), C6(H6A,H6B), C014(H01U,
 H01V), C019(H01D,H01E), C01B(H01X,H01Y), C01E(H01,HB), C01J(H01I,H01J), C7(H7A,
 H7B), C6'(H6'A,H6'B), C7'(H7'A,H7'B), C28(H28A,H28B), C30(H30A,H30B), C34(H34A,
 H34B), C36(H36A,H36B)
7.d Tetrahedral OH refined with riding coordinates:
 O01T(H6), O01U(H7)
7.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C00R(H00G,H00I,H00J), C19(H19A,H19B,H19C), C018(H01A,
 H01B,H01C), C01D(H01Z,H,HA), C18(H18A,H18B,H18C), C01H(H1,HC,HD), C01I(H01F,
 H01G,H01H), C01L(H01K,H01L,H01M), C01N(H2,HE,HF), C01S(H3,HG,HH), C01U(H01N,
 H01O,H01P), C17(H17A,H17B,H17C), C01T(H4,HI,HJ), C01R(H5,HK,HL), C24(H24A,H24B,
 H24C), C0(H0A,H0B,H0C), C17'(H17D,H17E,H17F), C32(H32A,H32B,H32C), C01V(H01Q,
 H01R,H01S), C20(H20A,H20B,H20C)
7.f Idealised tetrahedral OH refined as rotating group:
 O00C(H00X), O00F(H00O), O015(H015), O00D(H00Z), O00G(H00V), O00U(H00W),
 O00M(H00N)
;
_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
C4 C -0.5615(7) -0.1808(6) -0.2379(3) 0.0574(17) Uani 1 1 d . . . . .
C15 C -0.6182(7) -0.0862(5) -0.2060(4) 0.0592(18) Uani 1 1 d . . . . .
H15A H -0.6228 -0.0313 -0.2367 0.071 Uiso 1 1 calc R U . . .
H15B H -0.5509 -0.0660 -0.1728 0.071 Uiso 1 1 calc R U . . .
C003 C 0.0584(8) -0.8401(7) -0.0172(4) 0.075(2) Uani 1 1 d . . . . .
H00A H 0.0465 -0.8189 0.0260 0.089 Uiso 1 1 calc R U . . .
H00B H 0.1369 -0.8870 -0.0166 0.089 Uiso 1 1 calc R U . . .
C5 C -0.5245(8) -0.2633(6) -0.1883(4) 0.067(2) Uani 1 1 d D . . . .
H5A H -0.5936 -0.2557 -0.1561 0.081 Uiso 0.612(10) 1 calc R U P A 1
H5B H -0.5810 -0.2537 -0.1515 0.081 Uiso 0.388(10) 1 calc R U P A 2
C005 C 0.150(2) -0.7748(16) -0.1200(5) 0.070(2) Uani 0.612(9) 1 d D U P B 1
H005 H 0.0922 -0.8334 -0.1334 0.084 Uiso 0.612(9) 1 calc R U P B 1
C14 C -0.7636(8) -0.0946(6) -0.1772(4) 0.0656(19) Uani 1 1 d . . . . .
H14A H -0.7538 -0.1396 -0.1410 0.079 Uiso 1 1 calc R U . . .
H14B H -0.7877 -0.0276 -0.1616 0.079 Uiso 1 1 calc R U . . .
C3 C -0.6753(9) -0.2222(7) -0.2842(4) 0.073(2) Uani 1 1 d . . . . .
H3A H -0.6286 -0.2655 -0.3144 0.088 Uiso 1 1 calc R U . . .
C008 C 0.0980(8) -0.7451(6) -0.0551(3) 0.067(2) Uani 1 1 d D . . . .
C11 C -0.7673(10) -0.2912(7) -0.2469(4) 0.076(2) Uani 1 1 d . . . . .
C16 C -0.4346(9) -0.1479(7) -0.2737(5) 0.079(2) Uani 1 1 d . . . . .
H16A H -0.4648 -0.1056 -0.3087 0.119 Uiso 1 1 calc R U . . .
H16B H -0.3879 -0.2073 -0.2889 0.119 Uiso 1 1 calc R U . . .
H16C H -0.3713 -0.1101 -0.2461 0.119 Uiso 1 1 calc R U . . .
C38 C -0.5669(8) -0.7356(8) -0.4821(4) 0.075(2) Uani 1 1 d . . . . .
O00C O -0.738(2) -0.457(2) -0.2876(12) 0.124(9) Uani 0.5 1 d D U P C 1
H00X H -0.8215 -0.4511 -0.2970 0.187 Uiso 0.5 1 calc R U P C 1
C00D C -0.2107(8) -0.8376(7) -0.0530(6) 0.087(3) Uani 1 1 d D . . . .
C00E C -0.2291(9) -0.7579(8) -0.0025(6) 0.100(3) Uani 1 1 d D . . . .
H00E H -0.2004 -0.7919 0.0371 0.121 Uiso 0.5 1 calc R U P D 1
H00C H -0.2222 -0.7883 0.0396 0.121 Uiso 0.5 1 calc R U P E 2
O00F O 0.0409(16) -0.5121(13) -0.3287(8) 0.075(4) Uani 0.399(12) 1 d D U P F 1
H00O H 0.0240 -0.5523 -0.3005 0.112 Uiso 0.399(12) 1 calc R U P F 1
C00G C -0.2013(8) -0.7898(7) -0.1171(5) 0.084(3) Uani 1 1 d . . . . .
C00H C 0.1314(13) -0.6969(13) -0.1745(6) 0.076(2) Uani 0.612(9) 1 d D U P B 1
H00H H 0.1740 -0.6349 -0.1562 0.091 Uiso 0.612(9) 1 calc R U P B 1
C9 C -0.5445(13) -0.3718(7) -0.2140(5) 0.098(4) Uani 1 1 d D . . . .
H9A H -0.4942 -0.3737 -0.2531 0.117 Uiso 0.612(10) 1 calc R U P A 1
H9B H -0.4909 -0.3769 -0.2520 0.117 Uiso 0.388(10) 1 calc R U P A 2
C13 C -0.8864(8) -0.1324(7) -0.2186(4) 0.072(2) Uani 1 1 d . . . . .
C00K C -0.2379(10) -0.7461(8) -0.4473(4) 0.089(3) Uani 1 1 d . . . . .
O00L O -0.0765(14) -0.5644(6) -0.1832(5) 0.086(3) Uani 0.612(9) 1 d D U P B 1
H00L H -0.1623 -0.5632 -0.1847 0.130 Uiso 0.612(9) 1 d R U P B 1
C00M C -0.5420(11) -0.6642(8) -0.4271(4) 0.088(3) Uani 1 1 d . . . . .
C00N C -0.4489(9) -0.7137(8) -0.5279(4) 0.078(2) Uani 1 1 d . . . . .
H00Q H -0.4814 -0.7366 -0.5695 0.093 Uiso 1 1 calc R U . . .
H00R H -0.4369 -0.6403 -0.5301 0.093 Uiso 1 1 calc R U . . .
C00O C -0.1111(9) -0.7114(6) -0.1208(5) 0.097(3) Uani 1 1 d D . . . .
C00P C -0.0318(9) -0.6744(7) -0.0643(5) 0.085(3) Uani 1 1 d . . . . .
H00P H 0.0020 -0.6055 -0.0734 0.102 Uiso 1 1 calc R U . . .
C00Q C 0.3035(19) -0.8123(12) -0.1247(8) 0.073(3) Uani 0.612(9) 1 d D U P B 1
H00D H 0.3696 -0.7636 -0.1060 0.088 Uiso 0.612(9) 1 calc R U P B 1
H00F H 0.3176 -0.8782 -0.1046 0.088 Uiso 0.612(9) 1 calc R U P B 1
C00R C 0.2124(9) -0.6867(7) -0.0176(5) 0.084(3) Uani 1 1 d . . . . .
H00G H 0.1754 -0.6607 0.0204 0.126 Uiso 1 1 calc R U . . .
H00I H 0.2445 -0.6309 -0.0424 0.126 Uiso 1 1 calc R U . . .
H00J H 0.2892 -0.7318 -0.0072 0.126 Uiso 1 1 calc R U . . .
C2 C -0.7630(11) -0.1443(9) -0.3223(4) 0.093(3) Uani 1 1 d . . . . .
H2A H -0.8090 -0.1790 -0.3579 0.112 Uiso 1 1 calc R U . . .
H2B H -0.7005 -0.0937 -0.3389 0.112 Uiso 1 1 calc R U . . .
O00T O -0.296(2) -0.6178(15) -0.2833(6) 0.087(4) Uani 0.399(12) 1 d D U P F 1
H00T H -0.3286 -0.6724 -0.2721 0.130 Uiso 0.399(12) 1 d R U P F 1
C10 C -0.7011(14) -0.3912(7) -0.2342(5) 0.104(4) Uani 1 1 d D . . . .
H10 H -0.7454 -0.4204 -0.1977 0.125 Uiso 0.5 1 calc R U P C 1
H10A H -0.7475 -0.4252 -0.1998 0.125 Uiso 0.5 1 calc R U P C 2
C00V C -0.0739(8) -0.8993(6) -0.0399(5) 0.080(3) Uani 1 1 d . . . . .
H00K H -0.0922 -0.9508 -0.0085 0.096 Uiso 1 1 calc R U . . .
H00M H -0.0530 -0.9350 -0.0783 0.096 Uiso 1 1 calc R U . . .
C00W C -0.3047(9) -0.7613(8) -0.5133(4) 0.082(3) Uani 1 1 d . . . . .
H00S H -0.3123 -0.8342 -0.5209 0.098 Uiso 1 1 calc R U . . .
H00U H -0.2409 -0.7341 -0.5432 0.098 Uiso 1 1 calc R U . . .
C12 C -0.8747(9) -0.2486(8) -0.2179(4) 0.082(3) Uani 1 1 d . . . . .
C00Y C -0.177(2) -0.5911(17) -0.3752(9) 0.072(3) Uani 0.399(12) 1 d D U P F 1
H00Y H -0.1223 -0.6444 -0.3532 0.086 Uiso 0.399(12) 1 calc R U P F 1
C00Z C -0.4329(11) -0.6827(8) -0.3873(4) 0.093(3) Uani 1 1 d D . . . .
C6 C -0.3790(12) -0.2517(9) -0.1527(6) 0.068(3) Uani 0.612(10) 1 d D U P A 1
H6A H -0.3052 -0.2409 -0.1817 0.082 Uiso 0.612(10) 1 calc R U P A 1
H6B H -0.3789 -0.1957 -0.1228 0.082 Uiso 0.612(10) 1 calc R U P A 1
C011 C -0.0275(13) -0.6707(9) -0.1773(7) 0.083(3) Uani 0.612(9) 1 d D U P B 1
H011 H -0.0674 -0.7060 -0.2146 0.099 Uiso 0.612(9) 1 calc R U P B 1
C012 C -0.5620(11) -0.8497(10) -0.4626(5) 0.100(3) Uani 1 1 d D . . . .
H012 H -0.5649 -0.8962 -0.4988 0.120 Uiso 0.5 1 calc R U P G 1
H01T H -0.5386 -0.8860 -0.5010 0.120 Uiso 0.5 1 calc R U P H 2
C013 C -0.183(3) -0.627(2) -0.4450(10) 0.071(3) Uani 0.399(12) 1 d D U P F 1
H013 H -0.2594 -0.5873 -0.4658 0.085 Uiso 0.399(12) 1 calc R U P F 1
C014 C -0.034(2) -0.4783(16) -0.4351(10) 0.074(3) Uani 0.399(12) 1 d D U P F 1
H01U H -0.0922 -0.4273 -0.4569 0.089 Uiso 0.399(12) 1 calc R U P F 1
H01V H 0.0620 -0.4550 -0.4335 0.089 Uiso 0.399(12) 1 calc R U P F 1
O015 O 0.3392(11) -0.6485(7) -0.2330(5) 0.085(3) Uani 0.612(9) 1 d D U P B 1
H015 H 0.3084 -0.6068 -0.2589 0.128 Uiso 0.612(9) 1 calc R U P B 1
C016 C -0.324(2) -0.6045(19) -0.3506(7) 0.078(3) Uani 0.399(12) 1 d D U P F 1
H016 H -0.3684 -0.5371 -0.3550 0.094 Uiso 0.399(12) 1 calc R U P F 1
C19 C -1.0204(11) -0.0947(10) -0.1893(7) 0.127(5) Uani 1 1 d . . . . .
H19A H -1.0987 -0.1340 -0.2057 0.191 Uiso 1 1 calc R U . . .
H19B H -1.0349 -0.0239 -0.1995 0.191 Uiso 1 1 calc R U . . .
H19C H -1.0114 -0.1026 -0.1445 0.191 Uiso 1 1 calc R U . . .
C018 C -0.337(4) -0.912(3) -0.067(2) 0.108(17) Uani 0.5 1 d D . P I 1
H01A H -0.3545 -0.9500 -0.0293 0.162 Uiso 0.5 1 calc R U P I 1
H01B H -0.3146 -0.9584 -0.0998 0.162 Uiso 0.5 1 calc R U P I 1
H01C H -0.4186 -0.8733 -0.0794 0.162 Uiso 0.5 1 calc R U P I 1
C019 C 0.3170(18) -0.8198(11) -0.1966(7) 0.081(2) Uani 0.612(9) 1 d D U P B 1
H01D H 0.4146 -0.8169 -0.2070 0.097 Uiso 0.612(9) 1 calc R U P B 1
H01E H 0.2769 -0.8832 -0.2126 0.097 Uiso 0.612(9) 1 calc R U P B 1
C01A C -0.3449(13) -0.7767(9) -0.3988(5) 0.101(3) Uani 1 1 d . . . . .
H01W H -0.2921 -0.7921 -0.3593 0.122 Uiso 1 1 calc R U . . .
C01B C -0.047(2) -0.5815(17) -0.4693(11) 0.076(3) Uani 0.399(12) 1 d D U P F 1
H01X H 0.0323 -0.6250 -0.4585 0.092 Uiso 0.399(12) 1 calc R U P F 1
H01Y H -0.0546 -0.5722 -0.5146 0.092 Uiso 0.399(12) 1 calc R U P F 1
C1 C -0.8762(9) -0.0880(9) -0.2853(5) 0.089(3) Uani 1 1 d . . . . .
H1A H -0.8465 -0.0166 -0.2806 0.107 Uiso 1 1 calc R U . . .
C01D C -0.7060(10) -0.7138(9) -0.5202(5) 0.100(3) Uani 1 1 d . . . . .
H01Z H -0.7826 -0.7178 -0.4928 0.151 Uiso 1 1 calc R U . . .
H H -0.7188 -0.7634 -0.5532 0.151 Uiso 1 1 calc R U . . .
HA H -0.7027 -0.6466 -0.5382 0.151 Uiso 1 1 calc R U . . .
C01E C -0.4353(15) -0.8705(10) -0.4156(6) 0.118(4) Uani 1 1 d . . . . .
H01 H -0.4704 -0.8982 -0.3771 0.141 Uiso 1 1 calc R U . . .
HB H -0.3765 -0.9221 -0.4335 0.141 Uiso 1 1 calc R U . . .
C01F C 0.2362(13) -0.7276(9) -0.2249(5) 0.081(2) Uani 0.612(9) 1 d D U P B 1
C18 C -0.9674(10) -0.3103(9) -0.1764(5) 0.100(3) Uani 1 1 d . . . . .
H18A H -0.9524 -0.2888 -0.1334 0.150 Uiso 1 1 calc R U . . .
H18B H -0.9447 -0.3815 -0.1798 0.150 Uiso 1 1 calc R U . . .
H18C H -1.0637 -0.2999 -0.1896 0.150 Uiso 1 1 calc R U . . .
C01H C -0.6275(10) -0.5696(9) -0.4240(5) 0.098(3) Uani 1 1 d . . . . .
H1 H -0.5970 -0.5305 -0.3877 0.147 Uiso 1 1 calc R U . . .
HC H -0.7243 -0.5875 -0.4210 0.147 Uiso 1 1 calc R U . . .
HD H -0.6164 -0.5297 -0.4613 0.147 Uiso 1 1 calc R U . . .
C01I C -0.2724(10) -0.8391(9) -0.1754(7) 0.118(4) Uani 1 1 d . . . . .
H01F H -0.2355 -0.9066 -0.1807 0.176 Uiso 1 1 calc R U . . .
H01G H -0.2550 -0.7986 -0.2118 0.176 Uiso 1 1 calc R U . . .
H01H H -0.3715 -0.8431 -0.1703 0.176 Uiso 1 1 calc R U . . .
C01J C -0.1255(9) -0.6667(8) -0.0081(6) 0.096(3) Uani 1 1 d . . . . .
H01I H -0.1790 -0.6038 -0.0117 0.115 Uiso 1 1 calc R U . . .
H01J H -0.0666 -0.6628 0.0302 0.115 Uiso 1 1 calc R U . . .
C01K C -0.0841(18) -0.4954(14) -0.3679(9) 0.072(3) Uani 0.399(12) 1 d D U P F 1
C01L C -0.379(2) -0.711(3) 0.0088(13) 0.096(13) Uani 0.5 1 d D . P J 1
H01K H -0.4171 -0.6813 -0.0296 0.144 Uiso 0.5 1 calc R U P J 1
H01L H -0.3713 -0.6601 0.0410 0.144 Uiso 0.5 1 calc R U P J 1
H01M H -0.4407 -0.7647 0.0217 0.144 Uiso 0.5 1 calc R U P J 1
C7 C -0.3626(14) -0.3550(8) -0.1190(6) 0.075(3) Uani 0.612(10) 1 d D U P A 1
H7A H -0.4013 -0.3523 -0.0777 0.090 Uiso 0.612(10) 1 calc R U P A 1
H7B H -0.2648 -0.3744 -0.1143 0.090 Uiso 0.612(10) 1 calc R U P A 1
C01N C -0.152(2) -0.3975(15) -0.3431(11) 0.072(4) Uani 0.399(12) 1 d D U P F 1
H2 H -0.0921 -0.3401 -0.3499 0.108 Uiso 0.399(12) 1 calc R U P F 1
HE H -0.1654 -0.4046 -0.2988 0.108 Uiso 0.399(12) 1 calc R U P F 1
HF H -0.2410 -0.3868 -0.3650 0.108 Uiso 0.399(12) 1 calc R U P F 1
C8 C -0.4447(15) -0.4304(10) -0.1621(7) 0.092(3) Uani 0.612(10) 1 d D U P A 1
C01S C -0.692(3) -0.866(2) -0.4179(14) 0.125(12) Uani 0.5 1 d D . P K 1
H3 H -0.6681 -0.9166 -0.3868 0.187 Uiso 0.5 1 calc R U P K 1
HG H -0.7726 -0.8875 -0.4430 0.187 Uiso 0.5 1 calc R U P K 1
HH H -0.7121 -0.8024 -0.3975 0.187 Uiso 0.5 1 calc R U P K 1
O01T O -0.3350(14) -0.4893(10) -0.1890(6) 0.122(4) Uani 0.612(10) 1 d D U P A 1
H6 H -0.3606 -0.5079 -0.2246 0.183 Uiso 0.612(10) 1 calc R U P A 1
C01U C 0.1680(18) -0.7492(13) -0.2907(6) 0.095(4) Uani 0.612(9) 1 d D U P B 1
H01N H 0.0920 -0.7964 -0.2870 0.142 Uiso 0.612(9) 1 calc R U P B 1
H01O H 0.2363 -0.7780 -0.3171 0.142 Uiso 0.612(9) 1 calc R U P B 1
H01P H 0.1331 -0.6865 -0.3089 0.142 Uiso 0.612(9) 1 calc R U P B 1
C17 C -0.529(3) -0.5013(16) -0.1209(10) 0.118(5) Uani 0.612(10) 1 d D U P A 1
H17A H -0.5714 -0.4619 -0.0887 0.176 Uiso 0.612(10) 1 calc R U P A 1
H17B H -0.4685 -0.5518 -0.1017 0.176 Uiso 0.612(10) 1 calc R U P A 1
H17C H -0.6014 -0.5344 -0.1465 0.176 Uiso 0.612(10) 1 calc R U P A 1
O00D O -0.669(3) -0.466(2) -0.2819(13) 0.131(10) Uani 0.5 1 d D U P C 2
H00Z H -0.7405 -0.4813 -0.3025 0.196 Uiso 0.5 1 calc R U P C 2
C01T C -0.707(2) -0.902(2) -0.4424(12) 0.089(8) Uani 0.5 1 d D . P K 2
H4 H -0.6914 -0.9735 -0.4342 0.134 Uiso 0.5 1 calc R U P K 2
HI H -0.7771 -0.8943 -0.4758 0.134 Uiso 0.5 1 calc R U P K 2
HJ H -0.7377 -0.8696 -0.4050 0.134 Uiso 0.5 1 calc R U P K 2
C01R C -0.1059(12) -0.8157(10) -0.4405(7) 0.128(5) Uani 1 1 d . . . L 2
H5 H -0.1340 -0.8861 -0.4422 0.191 Uiso 1 1 calc R U . L 2
HK H -0.0569 -0.8022 -0.4009 0.191 Uiso 1 1 calc R U . L 2
HL H -0.0454 -0.8016 -0.4741 0.191 Uiso 1 1 calc R U . L 2
C24 C -0.379(2) -0.7130(19) -0.0182(18) 0.096(11) Uani 0.5 1 d D . P J 2
H24A H -0.4016 -0.7200 -0.0624 0.145 Uiso 0.5 1 calc R U P J 2
H24B H -0.3801 -0.6420 -0.0069 0.145 Uiso 0.5 1 calc R U P J 2
H24C H -0.4462 -0.7494 0.0052 0.145 Uiso 0.5 1 calc R U P J 2
C0 C -0.324(3) -0.922(3) -0.0410(17) 0.082(8) Uani 0.5 1 d D . P I 2
H0A H -0.3357 -0.9281 0.0034 0.123 Uiso 0.5 1 calc R U P I 2
H0B H -0.2938 -0.9861 -0.0574 0.123 Uiso 0.5 1 calc R U P I 2
H0C H -0.4115 -0.9027 -0.0617 0.123 Uiso 0.5 1 calc R U P I 2
C6' C -0.379(2) -0.2956(14) -0.1674(14) 0.083(4) Uani 0.388(10) 1 d D U P A 2
H6'A H -0.3534 -0.2645 -0.1271 0.100 Uiso 0.388(10) 1 calc R U P A 2
H6'B H -0.3135 -0.2718 -0.1977 0.100 Uiso 0.388(10) 1 calc R U P A 2
C7' C -0.369(2) -0.4123(14) -0.1615(13) 0.089(4) Uani 0.388(10) 1 d D U P A 2
H7'A H -0.3024 -0.4378 -0.1909 0.106 Uiso 0.388(10) 1 calc R U P A 2
H7'B H -0.3335 -0.4299 -0.1193 0.106 Uiso 0.388(10) 1 calc R U P A 2
C8' C -0.510(2) -0.4636(12) -0.1748(9) 0.095(4) Uani 0.388(10) 1 d D U P A 2
O01U O -0.493(2) -0.5582(11) -0.2071(10) 0.112(5) Uani 0.388(10) 1 d D U P A 2
H7 H -0.4933 -0.6054 -0.1818 0.167 Uiso 0.388(10) 1 calc R U P A 2
C17' C -0.583(3) -0.4671(17) -0.1109(11) 0.087(5) Uani 0.388(10) 1 d D U P A 2
H17D H -0.6031 -0.3988 -0.0976 0.130 Uiso 0.388(10) 1 calc R U P A 2
H17E H -0.5219 -0.4995 -0.0798 0.130 Uiso 0.388(10) 1 calc R U P A 2
H17F H -0.6686 -0.5052 -0.1159 0.130 Uiso 0.388(10) 1 calc R U P A 2
O00G O -0.0255(12) -0.5239(8) -0.3026(5) 0.074(3) Uani 0.601(12) 1 d D U P F 2
H00V H -0.0530 -0.5089 -0.2679 0.111 Uiso 0.601(12) 1 calc R U P F 2
O00U O -0.3848(13) -0.6463(12) -0.2795(4) 0.102(4) Uani 0.601(12) 1 d D U P F 2
H00W H -0.3841 -0.5981 -0.2549 0.153 Uiso 0.601(12) 1 calc R U P F 2
C22 C -0.2219(15) -0.6061(12) -0.3588(6) 0.069(2) Uani 0.601(12) 1 d D U P F 2
H22 H -0.1740 -0.6585 -0.3328 0.083 Uiso 0.601(12) 1 calc R U P F 2
C27 C -0.2048(16) -0.6372(16) -0.4281(6) 0.068(3) Uani 0.601(12) 1 d D U P F 2
H27 H -0.2711 -0.5945 -0.4530 0.082 Uiso 0.601(12) 1 calc R U P F 2
C28 C -0.0611(17) -0.4900(12) -0.4099(7) 0.075(3) Uani 0.601(12) 1 d D U P F 2
H28A H 0.0332 -0.4651 -0.4008 0.091 Uiso 0.601(12) 1 calc R U P F 2
H28B H -0.1113 -0.4410 -0.4368 0.091 Uiso 0.601(12) 1 calc R U P F 2
C29 C -0.3753(15) -0.6087(13) -0.3426(5) 0.082(3) Uani 0.601(12) 1 d D U P F 2
H29 H -0.4198 -0.5416 -0.3481 0.098 Uiso 0.601(12) 1 calc R U P F 2
C30 C -0.0589(15) -0.5959(12) -0.4414(7) 0.073(3) Uani 0.601(12) 1 d D U P F 2
H30A H -0.0462 -0.5903 -0.4862 0.087 Uiso 0.601(12) 1 calc R U P F 2
H30B H 0.0145 -0.6387 -0.4224 0.087 Uiso 0.601(12) 1 calc R U P F 2
C31 C -0.1365(14) -0.5076(11) -0.3497(6) 0.075(2) Uani 0.601(12) 1 d D U P F 2
C32 C -0.221(2) -0.4121(14) -0.3328(10) 0.099(4) Uani 0.601(12) 1 d D U P F 2
H32A H -0.2573 -0.4206 -0.2917 0.149 Uiso 0.601(12) 1 calc R U P F 2
H32B H -0.2980 -0.4032 -0.3632 0.149 Uiso 0.601(12) 1 calc R U P F 2
H32C H -0.1620 -0.3530 -0.3329 0.149 Uiso 0.601(12) 1 calc R U P F 2
C21 C 0.140(4) -0.776(3) -0.1212(7) 0.072(3) Uani 0.388(9) 1 d D U P B 2
H21 H 0.0941 -0.8410 -0.1326 0.087 Uiso 0.388(9) 1 calc R U P B 2
C33 C 0.086(2) -0.693(2) -0.1674(9) 0.076(3) Uani 0.388(9) 1 d D U P B 2
H33 H 0.1252 -0.6272 -0.1533 0.091 Uiso 0.388(9) 1 calc R U P B 2
O00M O -0.0437(15) -0.5845(11) -0.2200(9) 0.074(4) Uani 0.388(9) 1 d D U P B 2
H00N H -0.1042 -0.5766 -0.2483 0.110 Uiso 0.388(9) 1 calc R U P B 2
C34 C 0.298(3) -0.787(2) -0.1321(12) 0.077(3) Uani 0.388(9) 1 d D U P B 2
H34A H 0.3506 -0.7287 -0.1150 0.092 Uiso 0.388(9) 1 calc R U P B 2
H34B H 0.3365 -0.8492 -0.1142 0.092 Uiso 0.388(9) 1 calc R U P B 2
C35 C -0.072(2) -0.6774(16) -0.1854(8) 0.082(3) Uani 0.388(9) 1 d D U P B 2
H35 H -0.1017 -0.7305 -0.2157 0.099 Uiso 0.388(9) 1 calc R U P B 2
O0 O 0.210(2) -0.6432(10) -0.2633(8) 0.092(4) Uani 0.388(9) 1 d D U P B 2
H0 H 0.1452 -0.6064 -0.2761 0.139 Uiso 0.388(9) 1 d R U P B 2
C36 C 0.295(2) -0.788(2) -0.2043(12) 0.082(3) Uani 0.388(9) 1 d D U P B 2
H36A H 0.2893 -0.8577 -0.2199 0.098 Uiso 0.388(9) 1 calc R U P B 2
H36B H 0.3779 -0.7561 -0.2196 0.098 Uiso 0.388(9) 1 calc R U P B 2
C37 C 0.1621(18) -0.7273(11) -0.2259(7) 0.076(2) Uani 0.388(9) 1 d D U P B 2
C01V C 0.0745(18) -0.7956(14) -0.2711(8) 0.059(3) Uani 0.388(9) 1 d D U P B 2
H01Q H 0.0485 -0.8566 -0.2495 0.088 Uiso 0.388(9) 1 calc R U P B 2
H01R H 0.1286 -0.8135 -0.3063 0.088 Uiso 0.388(9) 1 calc R U P B 2
H01S H -0.0083 -0.7596 -0.2857 0.088 Uiso 0.388(9) 1 calc R U P B 2
C20 C -1.0170(14) -0.0882(12) -0.3234(7) 0.138(5) Uani 1 1 d . . . . .
H20A H -1.0379 -0.1563 -0.3378 0.207 Uiso 1 1 calc R U . . .
H20B H -1.0113 -0.0435 -0.3590 0.207 Uiso 1 1 calc R U . . .
H20C H -1.0896 -0.0649 -0.2973 0.207 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
C4 C15 1.524(10) . ?
C4 C5 1.539(11) . ?
C4 C3 1.532(11) . ?
C4 C16 1.526(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.550(10) . ?
C003 H00A 0.9700 . ?
C003 H00B 0.9700 . ?
C003 C008 1.540(11) . ?
C003 C00V 1.541(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C9 1.530(12) . ?
C5 C6 1.559(14) . ?
C5 C6' 1.501(18) . ?
C005 H005 0.9800 . ?
C005 C008 1.541(10) . ?
C005 C00H 1.547(10) . ?
C005 C00Q 1.555(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.516(12) . ?
C3 H3A 0.9800 . ?
C3 C11 1.513(11) . ?
C3 C2 1.527(13) . ?
C008 C00P 1.553(11) . ?
C008 C00R 1.527(11) . ?
C008 C21 1.538(12) . ?
C11 C10 1.474(15) . ?
C11 C12 1.345(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C38 C00M 1.507(14) . ?
C38 C00N 1.553(11) . ?
C38 C012 1.550(15) . ?
C38 C01D 1.550(13) . ?
O00C H00X 0.8200 . ?
O00C C10 1.453(12) . ?
C00D C00E 1.513(15) . ?
C00D C00G 1.506(15) . ?
C00D C00V 1.551(11) . ?
C00D C018 1.57(2) . ?
C00D C0 1.58(2) . ?
C00E H00E 0.9800 . ?
C00E H00C 0.9800 . ?
C00E C01J 1.560(14) . ?
C00E C01L 1.59(2) . ?
C00E C24 1.568(19) . ?
O00F H00O 0.8200 . ?
O00F C01K 1.441(12) . ?
C00G C00O 1.345(12) . ?
C00G C01I 1.529(15) . ?
C00H H00H 0.9800 . ?
C00H C011 1.557(9) . ?
C00H C01F 1.555(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.558(17) . ?
C9 C8 1.618(18) . ?
C9 C8' 1.49(2) . ?
C13 C12 1.524(14) . ?
C13 C19 1.533(13) . ?
C13 C1 1.540(13) . ?
C00K C00W 1.525(13) . ?
C00K C013 1.64(3) . ?
C00K C01A 1.541(15) . ?
C00K C01R 1.557(14) . ?
C00K C27 1.51(2) . ?
O00L H00L 0.8200 . ?
O00L C011 1.472(9) . ?
C00M C00Z 1.333(13) . ?
C00M C01H 1.487(14) . ?
C00N H00Q 0.9700 . ?
C00N H00R 0.9700 . ?
C00N C00W 1.531(12) . ?
C00O C00P 1.471(14) . ?
C00O C011 1.568(11) . ?
C00O C35 1.508(11) . ?
C00P H00P 0.9800 . ?
C00P C01J 1.532(15) . ?
C00Q H00D 0.9700 . ?
C00Q H00F 0.9700 . ?
C00Q C019 1.544(10) . ?
C00R H00G 0.9600 . ?
C00R H00I 0.9600 . ?
C00R H00J 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.556(15) . ?
O00T H00T 0.8200 . ?
O00T C016 1.454(12) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 O00D 1.458(11) . ?
C00V H00K 0.9700 . ?
C00V H00M 0.9700 . ?
C00W H00S 0.9700 . ?
C00W H00U 0.9700 . ?
C12 C18 1.514(12) . ?
C00Y H00Y 0.9800 . ?
C00Y C013 1.556(17) . ?
C00Y C016 1.534(15) . ?
C00Y C01K 1.541(12) . ?
C00Z C016 1.630(17) . ?
C00Z C01A 1.517(14) . ?
C00Z C29 1.448(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.534(13) . ?
C011 H011 0.9800 . ?
C012 H012 0.9800 . ?
C012 H01T 0.9800 . ?
C012 C01E 1.557(17) . ?
C012 C01S 1.61(2) . ?
C012 C01T 1.62(2) . ?
C013 H013 0.9800 . ?
C013 C01B 1.543(16) . ?
C014 H01U 0.9700 . ?
C014 H01V 0.9700 . ?
C014 C01B 1.536(14) . ?
C014 C01K 1.545(12) . ?
O015 H015 0.8200 . ?
O015 C01F 1.445(11) . ?
C016 H016 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C018 H01A 0.9600 . ?
C018 H01B 0.9600 . ?
C018 H01C 0.9600 . ?
C019 H01D 0.9700 . ?
C019 H01E 0.9700 . ?
C019 C01F 1.539(10) . ?
C01A H01W 0.9800 . ?
C01A C01E 1.533(17) . ?
C01B H01X 0.9700 . ?
C01B H01Y 0.9700 . ?
C1 H1A 0.9800 . ?
C1 C20 1.538(15) . ?
C01D H01Z 0.9600 . ?
C01D H 0.9600 . ?
C01D HA 0.9600 . ?
C01E H01 0.9700 . ?
C01E HB 0.9700 . ?
C01F C01U 1.541(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C01H H1 0.9600 . ?
C01H HC 0.9600 . ?
C01H HD 0.9600 . ?
C01I H01F 0.9600 . ?
C01I H01G 0.9600 . ?
C01I H01H 0.9600 . ?
C01J H01I 0.9700 . ?
C01J H01J 0.9700 . ?
C01K C01N 1.543(12) . ?
C01L H01K 0.9600 . ?
C01L H01L 0.9600 . ?
C01L H01M 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.537(13) . ?
C01N H2 0.9600 . ?
C01N HE 0.9600 . ?
C01N HF 0.9600 . ?
C8 O01T 1.443(11) . ?
C8 C17 1.534(15) . ?
C01S H3 0.9600 . ?
C01S HG 0.9600 . ?
C01S HH 0.9600 . ?
O01T H6 0.8200 . ?
C01U H01N 0.9600 . ?
C01U H01O 0.9600 . ?
C01U H01P 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O00D H00Z 0.8200 . ?
C01T H4 0.9600 . ?
C01T HI 0.9600 . ?
C01T HJ 0.9600 . ?
C01R H5 0.9600 . ?
C01R HK 0.9600 . ?
C01R HL 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.536(16) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.528(15) . ?
C8' O01U 1.430(11) . ?
C8' C17' 1.556(16) . ?
O01U H7 0.8200 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
O00G H00V 0.8200 . ?
O00G C31 1.439(11) . ?
O00U H00W 0.8200 . ?
O00U C29 1.437(11) . ?
C22 H22 0.9800 . ?
C22 C27 1.545(14) . ?
C22 C29 1.523(14) . ?
C22 C31 1.534(14) . ?
C27 H27 0.9800 . ?
C27 C30 1.536(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.540(16) . ?
C28 C31 1.518(14) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.543(13) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C33 1.542(12) . ?
C21 C34 1.542(12) . ?
C33 H33 0.9800 . ?
C33 C35 1.555(10) . ?
C33 C37 1.540(10) . ?
O00M H00N 0.8200 . ?
O00M C35 1.455(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C36 1.535(12) . ?
C35 H35 0.9800 . ?
O0 H0 0.8200 . ?
O0 C37 1.445(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.548(11) . ?
C37 C01V 1.531(10) . ?
C01V H01Q 0.9600 . ?
C01V H01R 0.9600 . ?
C01V H01S 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C15 C4 C5 109.9(6) . . ?
C15 C4 C3 108.5(6) . . ?
C15 C4 C16 107.6(6) . . ?
C3 C4 C5 109.0(6) . . ?
C16 C4 C5 112.2(6) . . ?
C16 C4 C3 109.6(6) . . ?
C4 C15 H15A 107.9 . . ?
C4 C15 H15B 107.9 . . ?
C4 C15 C14 117.6(6) . . ?
H15A C15 H15B 107.2 . . ?
C14 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H00A C003 H00B 107.2 . . ?
C008 C003 H00A 107.9 . . ?
C008 C003 H00B 107.9 . . ?
C008 C003 C00V 117.5(7) . . ?
C00V C003 H00A 107.9 . . ?
C00V C003 H00B 107.9 . . ?
C4 C5 H5A 105.5 . . ?
C4 C5 H5B 109.9 . . ?
C4 C5 C6 115.8(7) . . ?
C9 C5 C4 112.7(7) . . ?
C9 C5 H5A 105.5 . . ?
C9 C5 H5B 109.9 . . ?
C9 C5 C6 111.0(8) . . ?
C6 C5 H5A 105.5 . . ?
C6' C5 C4 125.4(11) . . ?
C6' C5 H5B 109.9 . . ?
C6' C5 C9 86.7(11) . . ?
C008 C005 H005 104.8 . . ?
C008 C005 C00H 118.3(11) . . ?
C008 C005 C00Q 119.0(13) . . ?
C00H C005 H005 104.8 . . ?
C00H C005 C00Q 103.6(11) . . ?
C00Q C005 H005 104.8 . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C13 C14 C15 118.5(7) . . ?
C13 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
C4 C3 H3A 107.1 . . ?
C11 C3 C4 106.6(6) . . ?
C11 C3 H3A 107.1 . . ?
C11 C3 C2 111.0(8) . . ?
C2 C3 C4 117.3(7) . . ?
C2 C3 H3A 107.1 . . ?
C003 C008 C005 111.4(10) . . ?
C003 C008 C00P 109.4(6) . . ?
C005 C008 C00P 109.2(9) . . ?
C00R C008 C003 108.6(7) . . ?
C00R C008 C005 109.9(11) . . ?
C00R C008 C00P 108.4(7) . . ?
C00R C008 C21 113.4(16) . . ?
C21 C008 C003 110.3(14) . . ?
C21 C008 C00P 106.7(12) . . ?
C10 C11 C3 111.8(9) . . ?
C12 C11 C3 118.1(8) . . ?
C12 C11 C10 128.0(8) . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00M C38 C00N 106.3(7) . . ?
C00M C38 C012 112.9(8) . . ?
C00M C38 C01D 113.0(8) . . ?
C012 C38 C00N 109.4(7) . . ?
C01D C38 C00N 105.6(7) . . ?
C01D C38 C012 109.4(8) . . ?
C10 O00C H00X 109.5 . . ?
C00E C00D C00V 110.9(8) . . ?
C00E C00D C018 116(2) . . ?
C00E C00D C0 105.2(18) . . ?
C00G C00D C00E 111.7(8) . . ?
C00G C00D C00V 107.0(8) . . ?
C00G C00D C018 99.8(15) . . ?
C00G C00D C0 120.6(14) . . ?
C00V C00D C018 110.2(17) . . ?
C00V C00D C0 100.8(15) . . ?
C00D C00E H00E 105.1 . . ?
C00D C00E H00C 111.4 . . ?
C00D C00E C01J 112.2(9) . . ?
C00D C00E C01L 120.6(16) . . ?
C00D C00E C24 104.2(15) . . ?
C01J C00E H00E 105.1 . . ?
C01J C00E H00C 111.4 . . ?
C01J C00E C01L 107.5(17) . . ?
C01J C00E C24 105.8(12) . . ?
C01L C00E H00E 105.1 . . ?
C24 C00E H00C 111.4 . . ?
C01K O00F H00O 109.5 . . ?
C00D C00G C01I 121.0(9) . . ?
C00O C00G C00D 115.9(8) . . ?
C00O C00G C01I 122.4(10) . . ?
C005 C00H H00H 102.6 . . ?
C005 C00H C011 104.5(11) . . ?
C005 C00H C01F 106.9(9) . . ?
C011 C00H H00H 102.6 . . ?
C01F C00H H00H 102.6 . . ?
C01F C00H C011 133.8(12) . . ?
C5 C9 H9A 105.6 . . ?
C5 C9 H9B 107.3 . . ?
C5 C9 C10 110.6(7) . . ?
C5 C9 C8 97.8(9) . . ?
C10 C9 H9A 105.6 . . ?
C10 C9 H9B 107.3 . . ?
C10 C9 C8 129.6(9) . . ?
C8 C9 H9A 105.6 . . ?
C8' C9 C5 121.8(12) . . ?
C8' C9 H9B 107.3 . . ?
C8' C9 C10 101.7(11) . . ?
C14 C13 C12 105.4(7) . . ?
C14 C13 C19 107.4(9) . . ?
C14 C13 C1 109.2(7) . . ?
C12 C13 C19 112.3(8) . . ?
C12 C13 C1 112.2(8) . . ?
C19 C13 C1 110.1(8) . . ?
C00W C00K C013 105.6(11) . . ?
C00W C00K C01A 108.6(8) . . ?
C00W C00K C01R 108.2(8) . . ?
C01A C00K C013 116.5(10) . . ?
C01A C00K C01R 110.3(10) . . ?
C27 C00K C00W 116.3(10) . . ?
C27 C00K C01A 101.6(8) . . ?
C27 C00K C01R 111.6(10) . . ?
C011 O00L H00L 109.5 . . ?
C00Z C00M C38 118.0(8) . . ?
C00Z C00M C01H 122.6(10) . . ?
C01H C00M C38 119.0(9) . . ?
C38 C00N H00Q 107.8 . . ?
C38 C00N H00R 107.8 . . ?
H00Q C00N H00R 107.1 . . ?
C00W C00N C38 118.2(7) . . ?
C00W C00N H00Q 107.8 . . ?
C00W C00N H00R 107.8 . . ?
C00G C00O C00P 120.6(9) . . ?
C00G C00O C011 131.0(11) . . ?
C00G C00O C35 117.8(12) . . ?
C00P C00O C011 104.6(9) . . ?
C00P C00O C35 120.4(12) . . ?
C008 C00P H00P 107.7 . . ?
C00O C00P C008 106.5(7) . . ?
C00O C00P H00P 107.7 . . ?
C00O C00P C01J 111.1(8) . . ?
C01J C00P C008 115.8(8) . . ?
C01J C00P H00P 107.7 . . ?
C005 C00Q H00D 111.4 . . ?
C005 C00Q H00F 111.4 . . ?
H00D C00Q H00F 109.2 . . ?
C019 C00Q C005 102.0(11) . . ?
C019 C00Q H00D 111.4 . . ?
C019 C00Q H00F 111.4 . . ?
C008 C00R H00G 109.5 . . ?
C008 C00R H00I 109.5 . . ?
C008 C00R H00J 109.5 . . ?
H00G C00R H00I 109.5 . . ?
H00G C00R H00J 109.5 . . ?
H00I C00R H00J 109.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C3 C2 C1 115.2(7) . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C016 O00T H00T 109.5 . . ?
C11 C10 C9 107.7(7) . . ?
C11 C10 H10 107.0 . . ?
C11 C10 H10A 109.5 . . ?
O00C C10 C11 107.2(15) . . ?
O00C C10 C9 120.2(11) . . ?
O00C C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
C9 C10 H10A 109.5 . . ?
O00D C10 C11 125.1(19) . . ?
O00D C10 C9 93.9(12) . . ?
O00D C10 H10A 109.5 . . ?
C003 C00V C00D 117.8(7) . . ?
C003 C00V H00K 107.8 . . ?
C003 C00V H00M 107.8 . . ?
C00D C00V H00K 107.8 . . ?
C00D C00V H00M 107.8 . . ?
H00K C00V H00M 107.2 . . ?
C00K C00W C00N 117.9(7) . . ?
C00K C00W H00S 107.8 . . ?
C00K C00W H00U 107.8 . . ?
C00N C00W H00S 107.8 . . ?
C00N C00W H00U 107.8 . . ?
H00S C00W H00U 107.2 . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 C18 121.8(10) . . ?
C18 C12 C13 119.6(9) . . ?
C013 C00Y H00Y 103.6 . . ?
C016 C00Y H00Y 103.6 . . ?
C016 C00Y C013 107.4(14) . . ?
C016 C00Y C01K 126.5(15) . . ?
C01K C00Y H00Y 103.6 . . ?
C01K C00Y C013 109.6(14) . . ?
C00M C00Z C016 130.6(13) . . ?
C00M C00Z C01A 117.9(9) . . ?
C00M C00Z C29 123.8(11) . . ?
C01A C00Z C016 104.0(12) . . ?
C29 C00Z C01A 116.9(10) . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
H6A C6 H6B 109.2 . . ?
C7 C6 C5 102.1(9) . . ?
C7 C6 H6A 111.4 . . ?
C7 C6 H6B 111.4 . . ?
C00H C011 C00O 115.4(10) . . ?
C00H C011 H011 105.5 . . ?
O00L C011 C00H 121.2(12) . . ?
O00L C011 C00O 102.4(8) . . ?
O00L C011 H011 105.5 . . ?
C00O C011 H011 105.5 . . ?
C38 C012 H012 112.9 . . ?
C38 C012 H01T 104.4 . . ?
C38 C012 C01E 110.6(10) . . ?
C38 C012 C01S 105.5(15) . . ?
C38 C012 C01T 117.6(14) . . ?
C01E C012 H012 112.9 . . ?
C01E C012 H01T 104.4 . . ?
C01E C012 C01S 101.3(16) . . ?
C01E C012 C01T 113.8(14) . . ?
C01S C012 H012 112.9 . . ?
C01T C012 H01T 104.4 . . ?
C00K C013 H013 105.3 . . ?
C00Y C013 C00K 108.2(15) . . ?
C00Y C013 H013 105.3 . . ?
C01B C013 C00K 128.8(18) . . ?
C01B C013 C00Y 102.2(15) . . ?
C01B C013 H013 105.3 . . ?
H01U C014 H01V 108.6 . . ?
C01B C014 H01U 110.4 . . ?
C01B C014 H01V 110.4 . . ?
C01B C014 C01K 106.8(14) . . ?
C01K C014 H01U 110.4 . . ?
C01K C014 H01V 110.4 . . ?
C01F O015 H015 109.5 . . ?
O00T C016 C00Y 102.6(14) . . ?
O00T C016 C00Z 118.8(15) . . ?
O00T C016 H016 105.1 . . ?
C00Y C016 C00Z 118.8(15) . . ?
C00Y C016 H016 105.1 . . ?
C00Z C016 H016 105.1 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C00D C018 H01A 109.5 . . ?
C00D C018 H01B 109.5 . . ?
C00D C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C00Q C019 H01D 110.6 . . ?
C00Q C019 H01E 110.6 . . ?
H01D C019 H01E 108.7 . . ?
C01F C019 C00Q 105.8(10) . . ?
C01F C019 H01D 110.6 . . ?
C01F C019 H01E 110.6 . . ?
C00K C01A H01W 107.2 . . ?
C00Z C01A C00K 106.8(9) . . ?
C00Z C01A H01W 107.2 . . ?
C00Z C01A C01E 112.1(10) . . ?
C01E C01A C00K 116.0(9) . . ?
C01E C01A H01W 107.2 . . ?
C013 C01B H01X 111.1 . . ?
C013 C01B H01Y 111.1 . . ?
C014 C01B C013 103.3(15) . . ?
C014 C01B H01X 111.1 . . ?
C014 C01B H01Y 111.1 . . ?
H01X C01B H01Y 109.1 . . ?
C13 C1 C2 111.4(8) . . ?
C13 C1 H1A 107.3 . . ?
C2 C1 H1A 107.3 . . ?
C20 C1 C13 113.1(9) . . ?
C20 C1 C2 110.2(10) . . ?
C20 C1 H1A 107.3 . . ?
C38 C01D H01Z 109.5 . . ?
C38 C01D H 109.5 . . ?
C38 C01D HA 109.5 . . ?
H01Z C01D H 109.5 . . ?
H01Z C01D HA 109.5 . . ?
H C01D HA 109.5 . . ?
C012 C01E H01 108.5 . . ?
C012 C01E HB 108.5 . . ?
C01A C01E C012 115.0(10) . . ?
C01A C01E H01 108.5 . . ?
C01A C01E HB 108.5 . . ?
H01 C01E HB 107.5 . . ?
O015 C01F C00H 111.3(10) . . ?
O015 C01F C019 106.1(11) . . ?
O015 C01F C01U 106.4(10) . . ?
C019 C01F C00H 105.2(10) . . ?
C019 C01F C01U 113.2(11) . . ?
C01U C01F C00H 114.5(11) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C00M C01H H1 109.5 . . ?
C00M C01H HC 109.5 . . ?
C00M C01H HD 109.5 . . ?
H1 C01H HC 109.5 . . ?
H1 C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
C00G C01I H01F 109.5 . . ?
C00G C01I H01G 109.5 . . ?
C00G C01I H01H 109.5 . . ?
H01F C01I H01G 109.5 . . ?
H01F C01I H01H 109.5 . . ?
H01G C01I H01H 109.5 . . ?
C00E C01J H01I 108.7 . . ?
C00E C01J H01J 108.7 . . ?
C00P C01J C00E 114.0(9) . . ?
C00P C01J H01I 108.7 . . ?
C00P C01J H01J 108.7 . . ?
H01I C01J H01J 107.6 . . ?
O00F C01K C00Y 113.3(15) . . ?
O00F C01K C014 105.9(14) . . ?
O00F C01K C01N 106.2(14) . . ?
C00Y C01K C014 103.2(13) . . ?
C00Y C01K C01N 117.3(15) . . ?
C01N C01K C014 110.5(14) . . ?
C00E C01L H01K 109.5 . . ?
C00E C01L H01L 109.5 . . ?
C00E C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
C6 C7 C8 104.5(11) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C01K C01N H2 109.5 . . ?
C01K C01N HE 109.5 . . ?
C01K C01N HF 109.5 . . ?
H2 C01N HE 109.5 . . ?
H2 C01N HF 109.5 . . ?
HE C01N HF 109.5 . . ?
C7 C8 C9 111.7(10) . . ?
O01T C8 C9 113.5(11) . . ?
O01T C8 C7 102.7(11) . . ?
O01T C8 C17 108.6(14) . . ?
C17 C8 C9 111.5(13) . . ?
C17 C8 C7 108.5(13) . . ?
C012 C01S H3 109.5 . . ?
C012 C01S HG 109.5 . . ?
C012 C01S HH 109.5 . . ?
H3 C01S HG 109.5 . . ?
H3 C01S HH 109.5 . . ?
HG C01S HH 109.5 . . ?
C8 O01T H6 109.5 . . ?
C01F C01U H01N 109.5 . . ?
C01F C01U H01O 109.5 . . ?
C01F C01U H01P 109.5 . . ?
H01N C01U H01O 109.5 . . ?
H01N C01U H01P 109.5 . . ?
H01O C01U H01P 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 O00D H00Z 109.5 . . ?
C012 C01T H4 109.5 . . ?
C012 C01T HI 109.5 . . ?
C012 C01T HJ 109.5 . . ?
H4 C01T HI 109.5 . . ?
H4 C01T HJ 109.5 . . ?
HI C01T HJ 109.5 . . ?
C00K C01R H5 109.5 . . ?
C00K C01R HK 109.5 . . ?
C00K C01R HL 109.5 . . ?
H5 C01R HK 109.5 . . ?
H5 C01R HL 109.5 . . ?
HK C01R HL 109.5 . . ?
C00E C24 H24A 109.5 . . ?
C00E C24 H24B 109.5 . . ?
C00E C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C00D C0 H0A 109.5 . . ?
C00D C0 H0B 109.5 . . ?
C00D C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C5 C6' H6'A 109.4 . . ?
C5 C6' H6'B 109.4 . . ?
C5 C6' C7' 111.1(16) . . ?
H6'A C6' H6'B 108.0 . . ?
C7' C6' H6'A 109.4 . . ?
C7' C6' H6'B 109.4 . . ?
C6' C7' H7'A 109.3 . . ?
C6' C7' H7'B 109.3 . . ?
H7'A C7' H7'B 108.0 . . ?
C8' C7' C6' 111.6(16) . . ?
C8' C7' H7'A 109.3 . . ?
C8' C7' H7'B 109.3 . . ?
C9 C8' C7' 85.3(14) . . ?
C9 C8' C17' 114.7(13) . . ?
C7' C8' C17' 106.3(18) . . ?
O01U C8' C9 117.1(16) . . ?
O01U C8' C7' 110.3(16) . . ?
O01U C8' C17' 117.4(16) . . ?
C8' O01U H7 109.5 . . ?
C8' C17' H17D 109.5 . . ?
C8' C17' H17E 109.5 . . ?
C8' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C31 O00G H00V 109.5 . . ?
C29 O00U H00W 109.5 . . ?
C27 C22 H22 106.6 . . ?
C29 C22 H22 106.6 . . ?
C29 C22 C27 111.0(10) . . ?
C29 C22 C31 120.1(11) . . ?
C31 C22 H22 106.6 . . ?
C31 C22 C27 105.1(10) . . ?
C00K C27 C22 118.4(12) . . ?
C00K C27 H27 105.7 . . ?
C00K C27 C30 117.5(12) . . ?
C22 C27 H27 105.7 . . ?
C30 C27 C22 102.8(10) . . ?
C30 C27 H27 105.7 . . ?
H28A C28 H28B 108.9 . . ?
C30 C28 H28A 110.9 . . ?
C30 C28 H28B 110.9 . . ?
C31 C28 H28A 110.9 . . ?
C31 C28 H28B 110.9 . . ?
C31 C28 C30 104.3(11) . . ?
C00Z C29 C22 101.9(9) . . ?
C00Z C29 H29 111.8 . . ?
O00U C29 C00Z 110.2(12) . . ?
O00U C29 C22 108.9(11) . . ?
O00U C29 H29 111.8 . . ?
C22 C29 H29 111.8 . . ?
C27 C30 C28 101.8(12) . . ?
C27 C30 H30A 111.4 . . ?
C27 C30 H30B 111.4 . . ?
C28 C30 H30A 111.4 . . ?
C28 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?
O00G C31 C22 109.5(10) . . ?
O00G C31 C28 104.2(11) . . ?
O00G C31 C32 109.7(12) . . ?
C22 C31 C32 115.3(12) . . ?
C28 C31 C22 107.0(10) . . ?
C28 C31 C32 110.5(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C008 C21 H21 108.7 . . ?
C008 C21 C33 107.4(15) . . ?
C008 C21 C34 118(2) . . ?
C33 C21 H21 108.7 . . ?
C34 C21 H21 108.7 . . ?
C34 C21 C33 106(2) . . ?
C21 C33 H33 108.3 . . ?
C21 C33 C35 123(2) . . ?
C35 C33 H33 108.3 . . ?
C37 C33 C21 98.6(12) . . ?
C37 C33 H33 108.3 . . ?
C37 C33 C35 109.4(15) . . ?
C35 O00M H00N 109.5 . . ?
C21 C34 H34A 111.7 . . ?
C21 C34 H34B 111.7 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 C21 100.3(18) . . ?
C36 C34 H34A 111.7 . . ?
C36 C34 H34B 111.7 . . ?
C00O C35 C33 91.0(12) . . ?
C00O C35 H35 108.3 . . ?
C33 C35 H35 108.3 . . ?
O00M C35 C00O 140(2) . . ?
O00M C35 C33 91.7(14) . . ?
O00M C35 H35 108.3 . . ?
C37 O0 H0 112.2 . . ?
C34 C36 H36A 110.6 . . ?
C34 C36 H36B 110.6 . . ?
C34 C36 C37 105.5(18) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
C33 C37 C36 108.9(16) . . ?
O0 C37 C33 113.3(15) . . ?
O0 C37 C36 106.2(16) . . ?
O0 C37 C01V 106.1(13) . . ?
C01V C37 C33 114.3(14) . . ?
C01V C37 C36 107.5(15) . . ?
C37 C01V H01Q 109.5 . . ?
C37 C01V H01R 109.5 . . ?
C37 C01V H01S 109.5 . . ?
H01Q C01V H01R 109.5 . . ?
H01Q C01V H01S 109.5 . . ?
H01R C01V H01S 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C4 C15 C14 C13 -53.5(10) . . . . ?
C4 C5 C9 C10 -62.8(8) . . . . ?
C4 C5 C9 C8 159.6(7) . . . . ?
C4 C5 C9 C8' 178.0(11) . . . . ?
C4 C5 C6 C7 -168.3(8) . . . . ?
C4 C5 C6' C7' -137.2(17) . . . . ?
C4 C3 C11 C10 -77.4(9) . . . . ?
C4 C3 C11 C12 87.1(9) . . . . ?
C4 C3 C2 C1 -75.7(10) . . . . ?
C15 C4 C5 C9 148.6(7) . . . . ?
C15 C4 C5 C6 -82.2(8) . . . . ?
C15 C4 C5 C6' -108.7(14) . . . . ?
C15 C4 C3 C11 -85.7(8) . . . . ?
C15 C4 C3 C2 39.5(9) . . . . ?
C15 C14 C13 C12 82.0(8) . . . . ?
C15 C14 C13 C19 -158.2(7) . . . . ?
C15 C14 C13 C1 -38.8(10) . . . . ?
C003 C008 C00P C00O -86.0(9) . . . . ?
C003 C008 C00P C01J 38.1(10) . . . . ?
C003 C008 C21 C33 143.3(19) . . . . ?
C003 C008 C21 C34 -98(3) . . . . ?
C5 C4 C15 C14 -69.0(9) . . . . ?
C5 C4 C3 C11 33.9(8) . . . . ?
C5 C4 C3 C2 159.1(7) . . . . ?
C5 C9 C10 C11 23.1(10) . . . . ?
C5 C9 C10 O00C 146.1(17) . . . . ?
C5 C9 C10 O00D 151.9(17) . . . . ?
C5 C9 C8 C7 -8.1(12) . . . . ?
C5 C9 C8 O01T -123.5(11) . . . . ?
C5 C9 C8 C17 113.5(12) . . . . ?
C5 C9 C8' C7' -51.7(15) . . . . ?
C5 C9 C8' O01U -162.2(13) . . . . ?
C5 C9 C8' C17' 54(2) . . . . ?
C5 C6 C7 C8 29.6(11) . . . . ?
C5 C6' C7' C8' -3(3) . . . . ?
C005 C008 C00P C00O 36.1(13) . . . . ?
C005 C008 C00P C01J 160.2(12) . . . . ?
C005 C00H C011 O00L 134.7(13) . . . . ?
C005 C00H C011 C00O 10.2(16) . . . . ?
C005 C00H C01F O015 -116.8(14) . . . . ?
C005 C00H C01F C019 -2.4(16) . . . . ?
C005 C00H C01F C01U 122.4(15) . . . . ?
C005 C00Q C019 C01F 38.5(16) . . . . ?
C14 C13 C12 C11 -68.7(10) . . . . ?
C14 C13 C12 C18 101.3(9) . . . . ?
C14 C13 C1 C2 76.2(10) . . . . ?
C14 C13 C1 C20 -159.1(10) . . . . ?
C3 C4 C15 C14 50.0(9) . . . . ?
C3 C4 C5 C9 29.8(8) . . . . ?
C3 C4 C5 C6 159.1(7) . . . . ?
C3 C4 C5 C6' 132.6(14) . . . . ?
C3 C11 C10 O00C -87.1(12) . . . . ?
C3 C11 C10 C9 43.6(9) . . . . ?
C3 C11 C10 O00D -64.6(16) . . . . ?
C3 C11 C12 C13 -6.7(12) . . . . ?
C3 C11 C12 C18 -176.5(8) . . . . ?
C3 C2 C1 C13 -6.4(12) . . . . ?
C3 C2 C1 C20 -132.7(10) . . . . ?
C008 C003 C00V C00D -50.1(12) . . . . ?
C008 C005 C00H C011 -54(2) . . . . ?
C008 C005 C00H C01F 160.1(15) . . . . ?
C008 C005 C00Q C019 -173.0(15) . . . . ?
C008 C00P C01J C00E -80.4(10) . . . . ?
C008 C21 C33 C35 -70(3) . . . . ?
C008 C21 C33 C37 170(2) . . . . ?
C008 C21 C34 C36 -165(2) . . . . ?
C11 C3 C2 C1 47.3(11) . . . . ?
C16 C4 C15 C14 168.5(7) . . . . ?
C16 C4 C5 C9 -91.7(8) . . . . ?
C16 C4 C5 C6 37.5(10) . . . . ?
C16 C4 C5 C6' 11.0(16) . . . . ?
C16 C4 C3 C11 157.1(7) . . . . ?
C16 C4 C3 C2 -77.7(9) . . . . ?
C38 C00M C00Z C016 142.1(12) . . . . ?
C38 C00M C00Z C01A -2.3(14) . . . . ?
C38 C00M C00Z C29 163.8(9) . . . . ?
C38 C00N C00W C00K -51.2(13) . . . . ?
C38 C012 C01E C01A 0.0(13) . . . . ?
C00D C00E C01J C00P 2.3(12) . . . . ?
C00D C00G C00O C00P -2.0(12) . . . . ?
C00D C00G C00O C011 152.6(9) . . . . ?
C00D C00G C00O C35 165.8(11) . . . . ?
C00E C00D C00G C00O 49.0(10) . . . . ?
C00E C00D C00G C01I -140.5(8) . . . . ?
C00E C00D C00V C003 -42.0(12) . . . . ?
C00G C00D C00E C01J -46.5(10) . . . . ?
C00G C00D C00E C01L 81.7(17) . . . . ?
C00G C00D C00E C24 67.6(14) . . . . ?
C00G C00D C00V C003 80.0(11) . . . . ?
C00G C00O C00P C008 83.3(10) . . . . ?
C00G C00O C00P C01J -43.7(11) . . . . ?
C00G C00O C011 C00H -104.9(14) . . . . ?
C00G C00O C011 O00L 121.3(11) . . . . ?
C00G C00O C35 C33 -124.1(13) . . . . ?
C00G C00O C35 O00M 142(2) . . . . ?
C00H C005 C008 C003 152.9(14) . . . . ?
C00H C005 C008 C00P 32(2) . . . . ?
C00H C005 C008 C00R -86.8(17) . . . . ?
C00H C005 C00Q C019 -39.2(16) . . . . ?
C9 C5 C6 C7 -38.2(10) . . . . ?
C9 C5 C6' C7' -22(2) . . . . ?
C00K C013 C01B C014 -162.2(19) . . . . ?
C00K C01A C01E C012 -80.2(12) . . . . ?
C00K C27 C30 C28 -174.7(12) . . . . ?
C00M C38 C00N C00W 80.1(10) . . . . ?
C00M C38 C012 C01E -44.4(10) . . . . ?
C00M C38 C012 C01S 64.4(17) . . . . ?
C00M C38 C012 C01T 88.7(14) . . . . ?
C00M C00Z C016 O00T 131.0(17) . . . . ?
C00M C00Z C016 C00Y -103(2) . . . . ?
C00M C00Z C01A C00K 84.4(11) . . . . ?
C00M C00Z C01A C01E -43.6(13) . . . . ?
C00M C00Z C29 O00U 119.2(12) . . . . ?
C00M C00Z C29 C22 -125.3(11) . . . . ?
C00N C38 C00M C00Z -71.5(11) . . . . ?
C00N C38 C00M C01H 100.7(10) . . . . ?
C00N C38 C012 C01E 73.7(10) . . . . ?
C00N C38 C012 C01S -177.5(15) . . . . ?
C00N C38 C012 C01T -153.2(12) . . . . ?
C00O C00P C01J C00E 41.2(10) . . . . ?
C00P C008 C21 C33 25(3) . . . . ?
C00P C008 C21 C34 143(2) . . . . ?
C00P C00O C011 C00H 52.6(13) . . . . ?
C00P C00O C011 O00L -81.1(11) . . . . ?
C00P C00O C35 C33 43.7(17) . . . . ?
C00P C00O C35 O00M -50(3) . . . . ?
C00Q C005 C008 C003 -80.0(18) . . . . ?
C00Q C005 C008 C00P 159.1(14) . . . . ?
C00Q C005 C008 C00R 40.3(19) . . . . ?
C00Q C005 C00H C011 171.6(13) . . . . ?
C00Q C005 C00H C01F 26.0(17) . . . . ?
C00Q C019 C01F C00H -22.5(15) . . . . ?
C00Q C019 C01F O015 95.5(13) . . . . ?
C00Q C019 C01F C01U -148.1(13) . . . . ?
C00R C008 C00P C00O 155.7(7) . . . . ?
C00R C008 C00P C01J -80.1(9) . . . . ?
C00R C008 C21 C33 -95(2) . . . . ?
C00R C008 C21 C34 24(3) . . . . ?
C2 C3 C11 C10 153.7(8) . . . . ?
C2 C3 C11 C12 -41.8(10) . . . . ?
C10 C11 C12 C13 155.0(9) . . . . ?
C10 C11 C12 C18 -14.8(14) . . . . ?
C10 C9 C8 C7 -133.2(11) . . . . ?
C10 C9 C8 O01T 111.4(13) . . . . ?
C10 C9 C8 C17 -11.6(16) . . . . ?
C10 C9 C8' C7' -175.2(11) . . . . ?
C10 C9 C8' O01U 74.3(17) . . . . ?
C10 C9 C8' C17' -69.4(19) . . . . ?
C00V C003 C008 C005 -70.2(12) . . . . ?
C00V C003 C008 C00P 50.6(10) . . . . ?
C00V C003 C008 C00R 168.7(8) . . . . ?
C00V C003 C008 C21 -66.5(16) . . . . ?
C00V C00D C00E C01J 72.8(10) . . . . ?
C00V C00D C00E C01L -159.1(15) . . . . ?
C00V C00D C00E C24 -173.2(14) . . . . ?
C00V C00D C00G C00O -72.6(10) . . . . ?
C00V C00D C00G C01I 98.0(9) . . . . ?
C00W C00K C013 C00Y 154.7(14) . . . . ?
C00W C00K C013 C01B -82(2) . . . . ?
C00W C00K C01A C00Z -86.9(10) . . . . ?
C00W C00K C01A C01E 38.8(12) . . . . ?
C00W C00K C27 C22 144.4(11) . . . . ?
C00W C00K C27 C30 -91.1(14) . . . . ?
C12 C11 C10 O00C 110.3(13) . . . . ?
C12 C11 C10 C9 -119.0(10) . . . . ?
C12 C11 C10 O00D 132.8(14) . . . . ?
C12 C13 C1 C2 -40.3(10) . . . . ?
C12 C13 C1 C20 84.4(11) . . . . ?
C00Y C013 C01B C014 -37(2) . . . . ?
C00Z C01A C01E C012 42.8(13) . . . . ?
C6 C5 C9 C10 165.6(8) . . . . ?
C6 C5 C9 C8 28.0(10) . . . . ?
C6 C7 C8 C9 -14.0(13) . . . . ?
C6 C7 C8 O01T 107.9(12) . . . . ?
C6 C7 C8 C17 -137.3(13) . . . . ?
C011 C00H C01F O015 112.3(17) . . . . ?
C011 C00H C01F C019 -133.2(16) . . . . ?
C011 C00H C01F C01U -8(2) . . . . ?
C011 C00O C00P C008 -77.1(8) . . . . ?
C011 C00O C00P C01J 155.9(7) . . . . ?
C012 C38 C00M C00Z 48.4(11) . . . . ?
C012 C38 C00M C01H -139.4(9) . . . . ?
C012 C38 C00N C00W -42.0(11) . . . . ?
C013 C00K C00W C00N -74.7(13) . . . . ?
C013 C00K C01A C00Z 32.1(15) . . . . ?
C013 C00K C01A C01E 157.8(13) . . . . ?
C013 C00Y C016 O00T 153.7(19) . . . . ?
C013 C00Y C016 C00Z 20(3) . . . . ?
C013 C00Y C01K O00F -115.1(19) . . . . ?
C013 C00Y C01K C014 -1(2) . . . . ?
C013 C00Y C01K C01N 120.7(19) . . . . ?
C016 C00Y C013 C00K -58(2) . . . . ?
C016 C00Y C013 C01B 164.2(19) . . . . ?
C016 C00Y C01K O00F 114(2) . . . . ?
C016 C00Y C01K C014 -132.2(19) . . . . ?
C016 C00Y C01K C01N -10(3) . . . . ?
C016 C00Z C01A C00K -68.5(10) . . . . ?
C016 C00Z C01A C01E 163.5(10) . . . . ?
C19 C13 C12 C11 174.7(9) . . . . ?
C19 C13 C12 C18 -15.3(13) . . . . ?
C19 C13 C1 C2 -166.2(9) . . . . ?
C19 C13 C1 C20 -41.5(14) . . . . ?
C018 C00D C00E C01J -160.1(13) . . . . ?
C018 C00D C00E C01L -32(2) . . . . ?
C018 C00D C00G C00O 173(2) . . . . ?
C018 C00D C00G C01I -17(2) . . . . ?
C018 C00D C00V C003 -172(2) . . . . ?
C01A C00K C00W C00N 50.9(12) . . . . ?
C01A C00K C013 C00Y 34(2) . . . . ?
C01A C00K C013 C01B 157.3(18) . . . . ?
C01A C00K C27 C22 26.7(15) . . . . ?
C01A C00K C27 C30 151.2(11) . . . . ?
C01A C00Z C016 O00T -81.0(19) . . . . ?
C01A C00Z C016 C00Y 44.9(19) . . . . ?
C01A C00Z C29 O00U -74.6(12) . . . . ?
C01A C00Z C29 C22 40.9(13) . . . . ?
C01B C014 C01K O00F 96.7(18) . . . . ?
C01B C014 C01K C00Y -22.5(19) . . . . ?
C01B C014 C01K C01N -148.7(17) . . . . ?
C1 C13 C12 C11 50.0(11) . . . . ?
C1 C13 C12 C18 -140.0(8) . . . . ?
C01D C38 C00M C00Z 173.2(9) . . . . ?
C01D C38 C00M C01H -14.6(12) . . . . ?
C01D C38 C00N C00W -159.6(9) . . . . ?
C01D C38 C012 C01E -171.1(8) . . . . ?
C01D C38 C012 C01S -62.3(16) . . . . ?
C01D C38 C012 C01T -38.1(14) . . . . ?
C01F C00H C011 O00L -93.7(19) . . . . ?
C01F C00H C011 C00O 141.8(15) . . . . ?
C01H C00M C00Z C016 -29.8(17) . . . . ?
C01H C00M C00Z C01A -174.2(9) . . . . ?
C01H C00M C00Z C29 -8.1(15) . . . . ?
C01I C00G C00O C00P -172.4(8) . . . . ?
C01I C00G C00O C011 -17.8(14) . . . . ?
C01I C00G C00O C35 -4.6(14) . . . . ?
C01K C00Y C013 C00K 161.7(16) . . . . ?
C01K C00Y C013 C01B 24(2) . . . . ?
C01K C00Y C016 O00T -74(2) . . . . ?
C01K C00Y C016 C00Z 152.4(18) . . . . ?
C01K C014 C01B C013 38(2) . . . . ?
C01L C00E C01J C00P -132.5(13) . . . . ?
C8 C9 C10 C11 143.1(10) . . . . ?
C8 C9 C10 O00C -93.9(19) . . . . ?
C01S C012 C01E C01A -111.5(15) . . . . ?
C01T C012 C01E C01A -134.9(14) . . . . ?
C01R C00K C00W C00N 170.6(10) . . . . ?
C01R C00K C01A C00Z 154.8(9) . . . . ?
C01R C00K C01A C01E -79.6(11) . . . . ?
C01R C00K C27 C22 -90.8(15) . . . . ?
C01R C00K C27 C30 33.6(16) . . . . ?
C24 C00E C01J C00P -110.7(17) . . . . ?
C0 C00D C00E C01J -179.0(13) . . . . ?
C0 C00D C00E C24 -65.0(18) . . . . ?
C0 C00D C00G C00O 173(2) . . . . ?
C0 C00D C00G C01I -16(2) . . . . ?
C0 C00D C00V C003 -153.0(17) . . . . ?
C6' C5 C9 C10 170.0(13) . . . . ?
C6' C5 C9 C8' 50.7(16) . . . . ?
C6' C7' C8' C9 26(2) . . . . ?
C6' C7' C8' O01U 144(2) . . . . ?
C6' C7' C8' C17' -88(2) . . . . ?
C8' C9 C10 C11 153.9(9) . . . . ?
C8' C9 C10 O00D -77.3(18) . . . . ?
C22 C27 C30 C28 -42.7(15) . . . . ?
C27 C00K C00W C00N -62.9(13) . . . . ?
C27 C00K C01A C00Z 36.3(11) . . . . ?
C27 C00K C01A C01E 162.0(11) . . . . ?
C27 C22 C29 C00Z 26.0(16) . . . . ?
C27 C22 C29 O00U 142.4(13) . . . . ?
C27 C22 C31 O00G -118.1(12) . . . . ?
C27 C22 C31 C28 -5.8(14) . . . . ?
C27 C22 C31 C32 117.6(13) . . . . ?
C29 C00Z C01A C00K -82.7(11) . . . . ?
C29 C00Z C01A C01E 149.3(10) . . . . ?
C29 C22 C27 C00K -67.1(17) . . . . ?
C29 C22 C27 C30 161.5(13) . . . . ?
C29 C22 C31 O00G 116.0(12) . . . . ?
C29 C22 C31 C28 -131.6(11) . . . . ?
C29 C22 C31 C32 -8.2(16) . . . . ?
C30 C28 C31 O00G 95.0(12) . . . . ?
C30 C28 C31 C22 -20.9(14) . . . . ?
C30 C28 C31 C32 -147.2(13) . . . . ?
C31 C22 C27 C00K 161.6(12) . . . . ?
C31 C22 C27 C30 30.1(15) . . . . ?
C31 C22 C29 C00Z 149.1(11) . . . . ?
C31 C22 C29 O00U -94.6(15) . . . . ?
C31 C28 C30 C27 39.4(14) . . . . ?
C21 C008 C00P C00O 33.3(18) . . . . ?
C21 C008 C00P C01J 157.4(17) . . . . ?
C21 C33 C35 C00O 32(2) . . . . ?
C21 C33 C35 O00M 172.8(18) . . . . ?
C21 C33 C37 O0 -143(2) . . . . ?
C21 C33 C37 C36 -25(2) . . . . ?
C21 C33 C37 C01V 95(2) . . . . ?
C21 C34 C36 C37 28(3) . . . . ?
C33 C21 C34 C36 -45(3) . . . . ?
C34 C21 C33 C35 163(2) . . . . ?
C34 C21 C33 C37 44(2) . . . . ?
C34 C36 C37 C33 -2(2) . . . . ?
C34 C36 C37 O0 121(2) . . . . ?
C34 C36 C37 C01V -125.9(19) . . . . ?
C35 C00O C00P C008 -84.1(12) . . . . ?
C35 C00O C00P C01J 148.9(11) . . . . ?
C35 C33 C37 O0 88(2) . . . . ?
C35 C33 C37 C36 -154.5(18) . . . . ?
C35 C33 C37 C01V -34(2) . . . . ?
C37 C33 C35 C00O 147.1(17) . . . . ?
C37 C33 C35 O00M -73(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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# 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_53p-3-51
_audit_block_doi                 10.5517/ccdc.csd.cc2h46f9
_database_code_depnum_ccdc_archive 'CCDC 2297950'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;South China Sea Institute of Oceanology
China
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H34 O3, 0.5(H2 O)'
_chemical_formula_sum            'C20 H35 O3.50'
_chemical_formula_weight         331.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H136 O14 '
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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.13060(10)
_cell_length_b                   12.68530(10)
_cell_length_c                   8.13590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1871.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11841
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0150
_cell_measurement_theta_min      4.2530
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17894
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.408
_diffrn_reflns_theta_min         4.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  89.00   0.50    0.60    --    0.00  38.00-120.00  212
  2  ω    -33.00  31.00   0.50    0.60    --    0.00 -82.00  30.00  128
  3  ω      6.00 115.00   0.50    3.00    --   95.80 -45.00 120.00  218
  4  ω      6.00 127.00   0.50    3.00    --   95.80 -82.00  90.00  242
  5  ω     79.00 185.00   0.50    3.00    --   95.80  30.00  30.00  212
  6  ω     79.00 185.00   0.50    3.00    --   95.80  77.00  90.00  212
  7  ω      6.00 115.00   0.50    3.00    --   95.80 -45.00 120.00  218
  8  ω     72.00 185.00   0.50    3.00    --   95.80  15.00 120.00  226
  9  ω    -46.00  29.00   0.50    0.60    --    0.00 -77.00 120.00  150
 10  ω    -33.00  31.00   0.50    0.60    --    0.00 -82.00-150.00  128
 11  ω     79.00 185.00   0.50    3.00    --   95.80  30.00-150.00  212
 12  ω      6.00  75.00   0.50    3.00    --   95.80 -82.00 -60.00  138
 13  ω     72.00 185.00   0.50    3.00    --   95.80  15.00 -60.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307429000
_diffrn_orient_matrix_UB_12      0.1117954000
_diffrn_orient_matrix_UB_13      0.0278354000
_diffrn_orient_matrix_UB_21      0.0790653000
_diffrn_orient_matrix_UB_22      -0.0421828000
_diffrn_orient_matrix_UB_23      -0.0218049000
_diffrn_orient_matrix_UB_31      -0.0046475000
_diffrn_orient_matrix_UB_32      0.0217005000
_diffrn_orient_matrix_UB_33      -0.1860505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                3536
_reflns_number_total             3677
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.094
_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)+(0.0383P)²+0.4015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C1(H1A,H1B), C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3A), C13(H13)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O2(H2), O1(H1)
;
_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
O3 O 0.56565(7) 0.06242(10) 0.94143(17) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.550644 0.052131 1.035146 0.032 Uiso 1 1 calc R U . . .
O2 O 0.46363(6) 0.12986(11) 0.73589(17) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.466208 0.077876 0.795519 0.037 Uiso 1 1 calc R U . . .
O1 O 0.90875(7) 0.40112(11) 0.56953(18) 0.0270(3) Uani 1 1 d . . . . .
H1 H 0.920609 0.387974 0.474453 0.040 Uiso 1 1 calc R U . . .
O4 O 1.000000 0.500000 0.7734(3) 0.0276(4) Uani 1 2 d S T P . .
H4A H 1.035(6) 0.531(10) 0.705(15) 0.041 Uiso 0.5 1 d . U P . .
H4B H 0.975(6) 0.461(9) 0.718(16) 0.041 Uiso 0.5 1 d . U P . .
C8 C 0.56816(9) 0.17393(14) 0.9098(2) 0.0197(4) Uani 1 1 d . . . . .
C14 C 0.79821(10) 0.24216(15) 0.4987(3) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.792997 0.262131 0.389355 0.029 Uiso 1 1 calc R U . . .
C3 C 0.70709(10) 0.36400(14) 0.6496(2) 0.0214(4) Uani 1 1 d . . . . .
H3A H 0.701647 0.411448 0.735854 0.026 Uiso 1 1 calc R U . . .
C11 C 0.78711(9) 0.16650(14) 0.8310(2) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.70258(9) 0.14687(13) 0.8138(2) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.689198 0.161347 0.700564 0.024 Uiso 1 1 calc R U . . .
H10B H 0.693886 0.072380 0.832449 0.024 Uiso 1 1 calc R U . . .
C15 C 0.81402(9) 0.28162(14) 0.7972(2) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.867508 0.275014 0.783159 0.025 Uiso 1 1 calc R U . . .
C4 C 0.64387(10) 0.34446(14) 0.5708(3) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.78602(10) 0.32554(14) 0.6288(2) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.81577(10) 0.14287(15) 0.5294(3) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.823627 0.098843 0.439687 0.030 Uiso 1 1 calc R U . . .
C9 C 0.64930(9) 0.20823(14) 0.9238(2) 0.0202(4) Uani 1 1 d . . . . .
H9A H 0.652729 0.282487 0.896397 0.024 Uiso 1 1 calc R U . . .
H9B H 0.664876 0.200199 1.037166 0.024 Uiso 1 1 calc R U . . .
C12 C 0.82403(10) 0.09549(15) 0.6982(3) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.797399 0.028267 0.697720 0.028 Uiso 1 1 calc R U . . .
C1 C 0.83172(10) 0.42292(15) 0.5764(3) 0.0241(4) Uani 1 1 d . . . . .
H1A H 0.815171 0.446409 0.469078 0.029 Uiso 1 1 calc R U . . .
H1B H 0.823097 0.479734 0.653835 0.029 Uiso 1 1 calc R U . . .
C18 C 0.81126(10) 0.13004(15) 1.0029(3) 0.0246(4) Uani 1 1 d . . . . .
H18A H 0.783023 0.166695 1.084741 0.037 Uiso 1 1 calc R U . . .
H18B H 0.862711 0.145078 1.017983 0.037 Uiso 1 1 calc R U . . .
H18C H 0.803136 0.055559 1.013379 0.037 Uiso 1 1 calc R U . . .
C20 C 0.80497(10) 0.35728(14) 0.9432(2) 0.0228(4) Uani 1 1 d . . . . .
H20A H 0.754331 0.357908 0.977668 0.034 Uiso 1 1 calc R U . . .
H20B H 0.819378 0.427038 0.910596 0.034 Uiso 1 1 calc R U . . .
H20C H 0.835536 0.334196 1.032565 0.034 Uiso 1 1 calc R U . . .
C17 C 0.52160(9) 0.23305(15) 1.0355(2) 0.0248(4) Uani 1 1 d . . . . .
H17A H 0.470697 0.214076 1.022091 0.037 Uiso 1 1 calc R U . . .
H17B H 0.527222 0.307575 1.019154 0.037 Uiso 1 1 calc R U . . .
H17C H 0.537541 0.214777 1.144311 0.037 Uiso 1 1 calc R U . . .
C7 C 0.53366(9) 0.18442(15) 0.7364(2) 0.0222(4) Uani 1 1 d . . . . .
H7 H 0.566439 0.150271 0.656769 0.027 Uiso 1 1 calc R U . . .
C5 C 0.57265(10) 0.37988(15) 0.6524(3) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.551941 0.437239 0.588447 0.031 Uiso 1 1 calc R U . . .
H5B H 0.584385 0.407465 0.760454 0.031 Uiso 1 1 calc R U . . .
C16 C 0.63472(11) 0.28814(17) 0.4101(3) 0.0292(4) Uani 1 1 d . . . . .
H16A H 0.678519 0.296822 0.345237 0.044 Uiso 1 1 calc R U . . .
H16B H 0.593274 0.317032 0.352143 0.044 Uiso 1 1 calc R U . . .
H16C H 0.626497 0.214490 0.430145 0.044 Uiso 1 1 calc R U . . .
C19 C 0.90588(10) 0.07018(16) 0.7284(3) 0.0292(4) Uani 1 1 d . . . . .
H19A H 0.932776 0.134601 0.743992 0.044 Uiso 1 1 calc R U . . .
H19B H 0.925483 0.033075 0.635337 0.044 Uiso 1 1 calc R U . . .
H19C H 0.910479 0.027054 0.824867 0.044 Uiso 1 1 calc R U . . .
C6 C 0.51341(10) 0.29383(16) 0.6717(3) 0.0261(4) Uani 1 1 d . . . . .
H6A H 0.475582 0.321899 0.743714 0.031 Uiso 1 1 calc R U . . .
H6B H 0.490744 0.284079 0.564736 0.031 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
O3 H3 0.8200 . ?
O3 C8 1.438(2) . ?
O2 H2 0.8200 . ?
O2 C7 1.4459(19) . ?
O1 H1 0.8200 . ?
O1 C1 1.425(2) . ?
O4 H4A 0.93(12) . ?
O4 H4A 0.93(12) 2_765 ?
O4 H4B 0.81(13) 2_765 ?
O4 H4B 0.81(13) . ?
C8 C9 1.538(2) . ?
C8 C17 1.523(3) . ?
C8 C7 1.549(3) . ?
C14 H14 0.9300 . ?
C14 C2 1.512(3) . ?
C14 C13 1.323(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.337(3) . ?
C3 C2 1.521(2) . ?
C11 C10 1.559(2) . ?
C11 C15 1.564(2) . ?
C11 C12 1.558(3) . ?
C11 C18 1.537(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.530(2) . ?
C15 H15 0.9800 . ?
C15 C2 1.564(3) . ?
C15 C20 1.536(3) . ?
C4 C5 1.520(3) . ?
C4 C16 1.498(3) . ?
C2 C1 1.548(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.507(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C19 1.538(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C6 1.529(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.539(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O3 H3 109.5 . . ?
C7 O2 H2 109.5 . . ?
C1 O1 H1 109.5 . . ?
H4A O4 H4A 106(10) . 2_765 ?
H4A O4 H4B 108(4) . . ?
H4A O4 H4B 13(10) . 2_765 ?
H4A O4 H4B 108(4) 2_765 2_765 ?
H4B O4 H4A 13(10) . 2_765 ?
H4B O4 H4B 112(10) . 2_765 ?
O3 C8 C9 107.18(14) . . ?
O3 C8 C17 110.28(15) . . ?
O3 C8 C7 103.56(14) . . ?
C9 C8 C7 115.42(15) . . ?
C17 C8 C9 109.94(15) . . ?
C17 C8 C7 110.19(15) . . ?
C2 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C13 C14 C2 124.68(19) . . ?
C4 C3 H3A 113.0 . . ?
C4 C3 C2 133.94(18) . . ?
C2 C3 H3A 113.0 . . ?
C10 C11 C15 116.10(14) . . ?
C12 C11 C10 105.51(14) . . ?
C12 C11 C15 106.48(14) . . ?
C18 C11 C10 108.31(15) . . ?
C18 C11 C15 110.63(15) . . ?
C18 C11 C12 109.56(14) . . ?
C11 C10 H10A 107.5 . . ?
C11 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C9 C10 C11 119.13(15) . . ?
C9 C10 H10A 107.5 . . ?
C9 C10 H10B 107.5 . . ?
C11 C15 H15 104.4 . . ?
C2 C15 C11 112.67(15) . . ?
C2 C15 H15 104.4 . . ?
C20 C15 C11 114.46(15) . . ?
C20 C15 H15 104.4 . . ?
C20 C15 C2 114.84(15) . . ?
C3 C4 C5 117.65(18) . . ?
C3 C4 C16 127.00(18) . . ?
C16 C4 C5 115.33(16) . . ?
C14 C2 C3 116.07(15) . . ?
C14 C2 C15 108.45(15) . . ?
C14 C2 C1 106.68(15) . . ?
C3 C2 C15 108.82(15) . . ?
C3 C2 C1 106.15(14) . . ?
C1 C2 C15 110.62(15) . . ?
C14 C13 H13 117.4 . . ?
C14 C13 C12 125.14(18) . . ?
C12 C13 H13 117.4 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 C8 114.63(15) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C12 H12 107.1 . . ?
C13 C12 C11 111.04(15) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C19 108.96(16) . . ?
C19 C12 C11 115.11(16) . . ?
C19 C12 H12 107.1 . . ?
O1 C1 C2 112.37(15) . . ?
O1 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C7 C8 108.42(14) . . ?
O2 C7 H7 108.6 . . ?
O2 C7 C6 102.87(13) . . ?
C8 C7 H7 108.6 . . ?
C6 C7 C8 119.24(16) . . ?
C6 C7 H7 108.6 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C4 C5 C6 115.32(16) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 C5 120.74(15) . . ?
C7 C6 H6A 107.1 . . ?
C7 C6 H6B 107.1 . . ?
C5 C6 H6A 107.1 . . ?
C5 C6 H6B 107.1 . . ?
H6A C6 H6B 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C8 C9 C10 55.0(2) . . . . ?
O3 C8 C7 O2 51.66(17) . . . . ?
O3 C8 C7 C6 168.76(14) . . . . ?
O2 C7 C6 C5 179.71(18) . . . . ?
C8 C7 C6 C5 59.8(2) . . . . ?
C14 C2 C1 O1 -62.0(2) . . . . ?
C14 C13 C12 C11 17.0(2) . . . . ?
C14 C13 C12 C19 -110.8(2) . . . . ?
C3 C4 C5 C6 -127.06(19) . . . . ?
C3 C2 C1 O1 173.63(16) . . . . ?
C11 C10 C9 C8 -173.58(15) . . . . ?
C11 C15 C2 C14 -46.17(18) . . . . ?
C11 C15 C2 C3 80.92(18) . . . . ?
C11 C15 C2 C1 -162.84(14) . . . . ?
C10 C11 C15 C2 -51.9(2) . . . . ?
C10 C11 C15 C20 81.7(2) . . . . ?
C10 C11 C12 C13 76.35(17) . . . . ?
C10 C11 C12 C19 -159.27(16) . . . . ?
C15 C11 C10 C9 -60.3(2) . . . . ?
C15 C11 C12 C13 -47.59(18) . . . . ?
C15 C11 C12 C19 76.8(2) . . . . ?
C15 C2 C1 O1 55.7(2) . . . . ?
C4 C3 C2 C14 -4.3(3) . . . . ?
C4 C3 C2 C15 -126.9(2) . . . . ?
C4 C3 C2 C1 114.1(2) . . . . ?
C4 C5 C6 C7 45.9(3) . . . . ?
C2 C14 C13 C12 2.2(3) . . . . ?
C2 C3 C4 C5 166.57(19) . . . . ?
C2 C3 C4 C16 -11.7(3) . . . . ?
C13 C14 C2 C3 -110.7(2) . . . . ?
C13 C14 C2 C15 12.1(2) . . . . ?
C13 C14 C2 C1 131.30(19) . . . . ?
C9 C8 C7 O2 168.47(14) . . . . ?
C9 C8 C7 C6 -74.4(2) . . . . ?
C12 C11 C10 C9 -177.89(16) . . . . ?
C12 C11 C15 C2 65.17(17) . . . . ?
C12 C11 C15 C20 -161.18(15) . . . . ?
C18 C11 C10 C9 64.87(19) . . . . ?
C18 C11 C15 C2 -175.86(14) . . . . ?
C18 C11 C15 C20 -42.21(19) . . . . ?
C18 C11 C12 C13 -167.26(14) . . . . ?
C18 C11 C12 C19 -42.9(2) . . . . ?
C20 C15 C2 C14 -179.64(14) . . . . ?
C20 C15 C2 C3 -52.5(2) . . . . ?
C20 C15 C2 C1 63.69(19) . . . . ?
C17 C8 C9 C10 174.83(15) . . . . ?
C17 C8 C7 O2 -66.28(18) . . . . ?
C17 C8 C7 C6 50.8(2) . . . . ?
C7 C8 C9 C10 -59.8(2) . . . . ?
C16 C4 C5 C6 51.4(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 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.867
