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

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

data_chenqi1212
_database_code_depnum_ccdc_archive 'CCDC 2352323'
loop_
_audit_author_name
_audit_author_address
g
;jinan universty
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_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         'C28 H40 O6'
_chemical_formula_sum            'C28 H40 O6'
_chemical_formula_weight         472.60
_chemical_absolute_configuration UNK
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.57920(10)
_cell_length_b                   12.8623(2)
_cell_length_c                   22.7841(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2514.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15269
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.7100
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23833
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.940
_diffrn_reflns_theta_min         3.880
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -40.92 -37.00-180.00   98
  2  ω    -74.00  35.00   1.00    1.00    --  -40.92  77.00   0.00  109
  3  ω     23.00  97.00   1.00    1.00    --   40.92-125.00 150.00   74
  4  ω     35.00 133.00   1.00    1.33    --  107.58 -45.00  30.00   98
  5  ω     82.00 178.00   1.00    1.33    --  107.58  45.00-150.00   96
  6  ω     35.00 137.00   1.00    1.33    --  107.58 -61.00-120.00  102
  7  ω     94.00 178.00   1.00    1.33    --  107.58 125.00 -60.00   84
  8  ω     25.00 109.00   1.00    1.33    --  107.58 -94.00 -30.00   84
  9  ω     34.00 122.00   1.00    1.33    --  107.58-125.00 -90.00   88
 10  ω   -113.00 -12.00   1.00    1.00    --  -40.92 -62.00  37.00  101
 11  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00 -60.00  100
 12  ω     55.00 178.00   1.00    1.33    --  107.58  15.00 120.00  123
 13  ω     75.00 178.00   1.00    1.33    --  107.58  77.00 150.00  103
 14  ω     75.00 178.00   1.00    1.33    --  107.58  77.00-120.00  103
 15  ω     55.00 178.00   1.00    1.33    --  107.58  15.00   0.00  123
 16  ω    -65.00 -36.00   1.00    1.00    --  -40.92  37.00 -90.00   29
 17  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0376026000
_diffrn_orient_matrix_UB_12      -0.0325047000
_diffrn_orient_matrix_UB_13      0.0634998000
_diffrn_orient_matrix_UB_21      -0.1248827000
_diffrn_orient_matrix_UB_22      -0.0857729000
_diffrn_orient_matrix_UB_23      -0.0035073000
_diffrn_orient_matrix_UB_31      0.1234087000
_diffrn_orient_matrix_UB_32      -0.0770865000
_diffrn_orient_matrix_UB_33      -0.0229110000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                4844
_reflns_number_total             5046
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1947 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_coef       0.0018(4)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.034
_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)+(0.0603P)²+2.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C1'(H1'), C6'(H6'), C11(H11), C5'(H5'), C7'(H7')
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C2'(H2'A,H2'B), C9'(H9'A,H9'B), C8'(H8'A,H8'B), C3'(H3'A,H3'B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C14'(H14A,H14B,H14C), C12(H12A,H12B,H12C), C13'(H13A,H13B,H13C), C13(H13D,
 H13E,H13F), C15'(H15A,H15B,H15C), C12'(H12D,H12E,H12F)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5), O3(H3), O6(H6)
;
_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 0.5546(3) 0.27149(18) 0.56931(10) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.521036 0.214484 0.582110 0.055 Uiso 1 1 calc R U . . .
O5 O 0.5734(4) 0.62192(18) 0.62488(11) 0.0425(6) Uani 1 1 d . . . . .
H5 H 0.543115 0.660343 0.652434 0.064 Uiso 1 1 calc R U . . .
O3 O 0.3146(4) 0.3698(2) 0.74606(12) 0.0530(8) Uani 1 1 d . . . . .
H3 H 0.301998 0.420681 0.768669 0.080 Uiso 1 1 calc R U . . .
O2 O 0.4336(5) 0.1398(2) 0.63992(13) 0.0628(10) Uani 1 1 d . . . . .
O4 O 0.4386(6) 0.6778(2) 0.71899(12) 0.0723(12) Uani 1 1 d . . . . .
C6 C 0.5664(4) 0.4485(2) 0.59361(12) 0.0256(6) Uani 1 1 d . . . . .
O6 O 0.2366(5) 0.5099(3) 0.33861(16) 0.0841(14) Uani 1 1 d . . . . .
H6 H 0.158895 0.470878 0.343069 0.126 Uiso 1 1 calc R U . . .
C10' C 0.5682(4) 0.5800(2) 0.44395(13) 0.0275(6) Uani 1 1 d . . . . .
C9 C 0.6552(3) 0.4770(3) 0.53806(13) 0.0262(6) Uani 1 1 d . . . . .
H9 H 0.691134 0.550293 0.543694 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5269(4) 0.5241(3) 0.63491(14) 0.0295(7) Uani 1 1 d . . . . .
C10 C 0.8045(4) 0.4112(3) 0.53080(14) 0.0309(7) Uani 1 1 d . . . . .
H10A H 0.773568 0.339191 0.520759 0.037 Uiso 1 1 calc R U . . .
H10B H 0.864488 0.439089 0.497193 0.037 Uiso 1 1 calc R U . . .
C1 C 0.5192(4) 0.3473(3) 0.60732(13) 0.0275(6) Uani 1 1 d . . . . .
C4 C 0.4386(4) 0.5029(3) 0.68689(13) 0.0335(7) Uani 1 1 d . . . . .
C1' C 0.5546(4) 0.4772(2) 0.48027(13) 0.0268(6) Uani 1 1 d . . . . .
H1' H 0.597724 0.420728 0.454853 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3956(4) 0.4001(3) 0.69864(14) 0.0341(7) Uani 1 1 d . . . . .
C6' C 0.4896(4) 0.6614(3) 0.34518(14) 0.0330(7) Uani 1 1 d . . . . .
H6' H 0.392814 0.704005 0.340743 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9117(4) 0.4073(3) 0.58418(15) 0.0372(8) Uani 1 1 d . . . . .
H11 H 0.849525 0.380676 0.618132 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4366(4) 0.3206(3) 0.65908(14) 0.0322(7) Uani 1 1 d . . . . .
C5' C 0.4726(4) 0.5677(2) 0.38614(13) 0.0311(7) Uani 1 1 d . . . . .
H5' H 0.520538 0.507688 0.364831 0.037 Uiso 1 1 calc R U . . .
C7' C 0.6388(5) 0.7239(3) 0.34712(16) 0.0411(9) Uani 1 1 d . . . . .
H7' H 0.623211 0.800655 0.343615 0.049 Uiso 1 1 calc R U . . .
C2' C 0.3834(4) 0.4502(3) 0.49071(17) 0.0392(8) Uani 1 1 d . . . . .
H2'A H 0.377016 0.383901 0.512604 0.047 Uiso 1 1 calc R U . . .
H2'B H 0.335224 0.505074 0.515218 0.047 Uiso 1 1 calc R U . . .
C4' C 0.2997(5) 0.5377(3) 0.39592(18) 0.0490(10) Uani 1 1 d . . . . .
C14' C 0.5191(6) 0.6748(3) 0.47984(15) 0.0439(9) Uani 1 1 d . . . . .
H14A H 0.425612 0.657903 0.502676 0.066 Uiso 1 1 calc R U . . .
H14B H 0.496395 0.732845 0.453349 0.066 Uiso 1 1 calc R U . . .
H14C H 0.603669 0.694351 0.506543 0.066 Uiso 1 1 calc R U . . .
C9' C 0.7379(4) 0.5934(4) 0.42454(18) 0.0472(10) Uani 1 1 d . . . . .
H9'A H 0.768574 0.532280 0.400774 0.057 Uiso 1 1 calc R U . . .
H9'B H 0.805158 0.594740 0.459836 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3954(5) 0.2147(3) 0.67144(17) 0.0459(10) Uani 1 1 d . . . . .
H7 H 0.335539 0.200905 0.705644 0.055 Uiso 1 1 calc R U . . .
C11' C 0.5968(5) 0.6637(3) 0.29263(15) 0.0475(10) Uani 1 1 d . . . . .
C12 C 1.0445(4) 0.3314(3) 0.57331(18) 0.0459(9) Uani 1 1 d . . . . .
H12A H 1.001782 0.262476 0.564614 0.069 Uiso 1 1 calc R U . . .
H12B H 1.110446 0.327449 0.608363 0.069 Uiso 1 1 calc R U . . .
H12C H 1.106934 0.355490 0.539944 0.069 Uiso 1 1 calc R U . . .
C13' C 0.5437(6) 0.7293(4) 0.24055(17) 0.0573(11) Uani 1 1 d . . . . .
H13A H 0.477738 0.687168 0.214735 0.086 Uiso 1 1 calc R U . . .
H13B H 0.635114 0.753599 0.218672 0.086 Uiso 1 1 calc R U . . .
H13C H 0.484317 0.789304 0.254770 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3935(8) 0.5869(3) 0.72442(18) 0.0677(16) Uani 1 1 d . . . . .
H8 H 0.324022 0.571845 0.755741 0.081 Uiso 1 1 calc R U . . .
C8' C 0.7679(5) 0.6929(4) 0.3883(2) 0.0615(14) Uani 1 1 d . . . . .
H8'A H 0.786806 0.751152 0.415873 0.074 Uiso 1 1 calc R U . . .
H8'B H 0.864317 0.682895 0.365149 0.074 Uiso 1 1 calc R U . . .
C3' C 0.2924(5) 0.4401(4) 0.4338(2) 0.0547(12) Uani 1 1 d . . . . .
H3'A H 0.182102 0.424809 0.443185 0.066 Uiso 1 1 calc R U . . .
H3'B H 0.334271 0.380703 0.411164 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9748(6) 0.5134(4) 0.6007(3) 0.0697(15) Uani 1 1 d . . . . .
H13D H 1.030489 0.543261 0.567175 0.105 Uiso 1 1 calc R U . . .
H13E H 1.046476 0.506345 0.633980 0.105 Uiso 1 1 calc R U . . .
H13F H 0.888228 0.559107 0.611717 0.105 Uiso 1 1 calc R U . . .
C15' C 0.1931(5) 0.6221(5) 0.4205(3) 0.0776(18) Uani 1 1 d . . . . .
H15A H 0.205131 0.685759 0.397346 0.116 Uiso 1 1 calc R U . . .
H15B H 0.220971 0.636037 0.461456 0.116 Uiso 1 1 calc R U . . .
H15C H 0.084536 0.598537 0.418490 0.116 Uiso 1 1 calc R U . . .
C12' C 0.6870(8) 0.5689(5) 0.2745(2) 0.0827(19) Uani 1 1 d . . . . .
H12D H 0.705363 0.524753 0.308824 0.124 Uiso 1 1 calc R U . . .
H12E H 0.787160 0.590157 0.257622 0.124 Uiso 1 1 calc R U . . .
H12F H 0.627289 0.530010 0.245102 0.124 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C1 1.339(4) . ?
O5 H5 0.8400 . ?
O5 C5 1.339(4) . ?
O3 H3 0.8400 . ?
O3 C3 1.343(4) . ?
O2 C7 1.246(5) . ?
O4 C8 1.238(6) . ?
C6 C9 1.522(4) . ?
C6 C5 1.395(4) . ?
C6 C1 1.399(4) . ?
O6 H6 0.8400 . ?
O6 C4' 1.459(5) . ?
C10' C1' 1.564(4) . ?
C10' C5' 1.560(4) . ?
C10' C14' 1.527(5) . ?
C10' C9' 1.531(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.545(4) . ?
C9 C1' 1.574(4) . ?
C5 C4 1.432(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(4) . ?
C1 C2 1.418(4) . ?
C4 C3 1.398(5) . ?
C4 C8 1.432(5) . ?
C1' H1' 1.0000 . ?
C1' C2' 1.528(5) . ?
C3 C2 1.408(5) . ?
C6' H6' 1.0000 . ?
C6' C5' 1.531(4) . ?
C6' C7' 1.512(5) . ?
C6' C11' 1.510(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.520(5) . ?
C11 C13 1.516(6) . ?
C2 C7 1.436(5) . ?
C5' H5' 1.0000 . ?
C5' C4' 1.548(5) . ?
C7' H7' 1.0000 . ?
C7' C11' 1.507(6) . ?
C7' C8' 1.506(5) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C3' 1.518(5) . ?
C4' C3' 1.525(5) . ?
C4' C15' 1.526(7) . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C9' C8' 1.545(5) . ?
C7 H7 0.9500 . ?
C11' C13' 1.525(5) . ?
C11' C12' 1.502(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C8 H8 0.9500 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C5 O5 H5 109.5 . . ?
C3 O3 H3 109.5 . . ?
C5 C6 C9 121.0(3) . . ?
C5 C6 C1 115.4(3) . . ?
C1 C6 C9 123.7(3) . . ?
C4' O6 H6 109.5 . . ?
C5' C10' C1' 108.8(2) . . ?
C14' C10' C1' 111.8(3) . . ?
C14' C10' C5' 112.9(3) . . ?
C14' C10' C9' 109.1(3) . . ?
C9' C10' C1' 108.6(3) . . ?
C9' C10' C5' 105.5(3) . . ?
C6 C9 H9 105.9 . . ?
C6 C9 C10 111.9(3) . . ?
C6 C9 C1' 114.9(2) . . ?
C10 C9 H9 105.9 . . ?
C10 C9 C1' 111.5(2) . . ?
C1' C9 H9 105.9 . . ?
O5 C5 C6 117.9(3) . . ?
O5 C5 C4 118.6(3) . . ?
C6 C5 C4 123.6(3) . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 115.6(3) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
O1 C1 C6 117.9(3) . . ?
O1 C1 C2 118.4(3) . . ?
C6 C1 C2 123.7(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C8 121.9(3) . . ?
C8 C4 C5 119.5(3) . . ?
C10' C1' C9 113.8(2) . . ?
C10' C1' H1' 106.3 . . ?
C9 C1' H1' 106.3 . . ?
C2' C1' C10' 110.2(3) . . ?
C2' C1' C9 113.3(3) . . ?
C2' C1' H1' 106.3 . . ?
O3 C3 C4 124.4(3) . . ?
O3 C3 C2 115.7(3) . . ?
C4 C3 C2 119.9(3) . . ?
C5' C6' H6' 114.5 . . ?
C7' C6' H6' 114.5 . . ?
C7' C6' C5' 118.8(3) . . ?
C11' C6' H6' 114.5 . . ?
C11' C6' C5' 123.8(3) . . ?
C11' C6' C7' 59.8(3) . . ?
C10 C11 H11 107.8 . . ?
C12 C11 C10 110.1(3) . . ?
C12 C11 H11 107.8 . . ?
C13 C11 C10 112.6(3) . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 110.5(3) . . ?
C1 C2 C7 121.0(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.2(3) . . ?
C10' C5' H5' 105.8 . . ?
C6' C5' C10' 112.6(3) . . ?
C6' C5' H5' 105.8 . . ?
C6' C5' C4' 112.0(3) . . ?
C4' C5' C10' 114.0(3) . . ?
C4' C5' H5' 105.8 . . ?
C6' C7' H7' 114.2 . . ?
C11' C7' C6' 60.0(3) . . ?
C11' C7' H7' 114.2 . . ?
C8' C7' C6' 120.0(3) . . ?
C8' C7' H7' 114.2 . . ?
C8' C7' C11' 123.7(4) . . ?
C1' C2' H2'A 109.1 . . ?
C1' C2' H2'B 109.1 . . ?
H2'A C2' H2'B 107.9 . . ?
C3' C2' C1' 112.4(3) . . ?
C3' C2' H2'A 109.1 . . ?
C3' C2' H2'B 109.1 . . ?
O6 C4' C5' 106.7(4) . . ?
O6 C4' C3' 106.8(3) . . ?
O6 C4' C15' 106.3(4) . . ?
C3' C4' C5' 109.0(3) . . ?
C3' C4' C15' 110.6(4) . . ?
C15' C4' C5' 116.8(4) . . ?
C10' C14' H14A 109.5 . . ?
C10' C14' H14B 109.5 . . ?
C10' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C10' C9' H9'A 108.8 . . ?
C10' C9' H9'B 108.8 . . ?
C10' C9' C8' 113.9(3) . . ?
H9'A C9' H9'B 107.7 . . ?
C8' C9' H9'A 108.8 . . ?
C8' C9' H9'B 108.8 . . ?
O2 C7 C2 123.8(3) . . ?
O2 C7 H7 118.1 . . ?
C2 C7 H7 118.1 . . ?
C6' C11' C13' 116.5(4) . . ?
C7' C11' C6' 60.2(2) . . ?
C7' C11' C13' 115.4(4) . . ?
C12' C11' C6' 121.1(4) . . ?
C12' C11' C7' 121.4(4) . . ?
C12' C11' C13' 112.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
O4 C8 C4 124.7(4) . . ?
O4 C8 H8 117.6 . . ?
C4 C8 H8 117.6 . . ?
C7' C8' C9' 115.4(3) . . ?
C7' C8' H8'A 108.4 . . ?
C7' C8' H8'B 108.4 . . ?
C9' C8' H8'A 108.4 . . ?
C9' C8' H8'B 108.4 . . ?
H8'A C8' H8'B 107.5 . . ?
C2' C3' C4' 113.1(3) . . ?
C2' C3' H3'A 109.0 . . ?
C2' C3' H3'B 109.0 . . ?
C4' C3' H3'A 109.0 . . ?
C4' C3' H3'B 109.0 . . ?
H3'A C3' H3'B 107.8 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C4' C15' H15A 109.5 . . ?
C4' C15' H15B 109.5 . . ?
C4' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.5(3) . . . . ?
O1 C1 C2 C7 1.7(5) . . . . ?
O5 C5 C4 C3 -177.4(3) . . . . ?
O5 C5 C4 C8 4.2(5) . . . . ?
O3 C3 C2 C1 178.6(3) . . . . ?
O3 C3 C2 C7 -1.6(5) . . . . ?
C6 C9 C10 C11 -50.7(4) . . . . ?
C6 C9 C1' C10' 128.0(3) . . . . ?
C6 C9 C1' C2' 1.0(4) . . . . ?
C6 C5 C4 C3 3.2(5) . . . . ?
C6 C5 C4 C8 -175.2(4) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
C6 C1 C2 C7 -178.2(4) . . . . ?
O6 C4' C3' C2' 168.4(4) . . . . ?
C10' C1' C2' C3' 57.0(4) . . . . ?
C10' C5' C4' O6 -169.2(3) . . . . ?
C10' C5' C4' C3' -54.2(4) . . . . ?
C10' C5' C4' C15' 72.1(4) . . . . ?
C10' C9' C8' C7' -36.5(6) . . . . ?
C9 C6 C5 O5 -1.8(5) . . . . ?
C9 C6 C5 C4 177.6(3) . . . . ?
C9 C6 C1 O1 0.0(5) . . . . ?
C9 C6 C1 C2 179.9(3) . . . . ?
C9 C10 C11 C12 174.2(3) . . . . ?
C9 C10 C11 C13 -62.1(4) . . . . ?
C9 C1' C2' C3' -174.2(3) . . . . ?
C5 C6 C9 C10 125.7(3) . . . . ?
C5 C6 C9 C1' -105.9(3) . . . . ?
C5 C6 C1 O1 -179.7(3) . . . . ?
C5 C6 C1 C2 0.2(5) . . . . ?
C5 C4 C3 O3 179.2(3) . . . . ?
C5 C4 C3 C2 -1.3(5) . . . . ?
C5 C4 C8 O4 -7.9(8) . . . . ?
C10 C9 C1' C10' -103.4(3) . . . . ?
C10 C9 C1' C2' 129.6(3) . . . . ?
C1 C6 C9 C10 -54.1(4) . . . . ?
C1 C6 C9 C1' 74.3(4) . . . . ?
C1 C6 C5 O5 178.0(3) . . . . ?
C1 C6 C5 C4 -2.6(5) . . . . ?
C1 C2 C7 O2 3.1(7) . . . . ?
C4 C3 C2 C1 -1.0(5) . . . . ?
C4 C3 C2 C7 178.8(4) . . . . ?
C1' C10' C5' C6' -175.3(3) . . . . ?
C1' C10' C5' C4' 55.6(4) . . . . ?
C1' C10' C9' C8' -179.6(3) . . . . ?
C1' C9 C10 C11 179.1(3) . . . . ?
C1' C2' C3' C4' -57.0(5) . . . . ?
C3 C4 C8 O4 173.7(5) . . . . ?
C3 C2 C7 O2 -176.7(4) . . . . ?
C6' C5' C4' O6 61.4(4) . . . . ?
C6' C5' C4' C3' 176.5(3) . . . . ?
C6' C5' C4' C15' -57.3(4) . . . . ?
C6' C7' C11' C13' 107.3(4) . . . . ?
C6' C7' C11' C12' -110.3(5) . . . . ?
C6' C7' C8' C9' 2.6(6) . . . . ?
C5' C10' C1' C9 176.3(2) . . . . ?
C5' C10' C1' C2' -55.1(3) . . . . ?
C5' C10' C9' C8' 63.9(4) . . . . ?
C5' C6' C7' C11' 114.6(3) . . . . ?
C5' C6' C7' C8' 0.6(5) . . . . ?
C5' C6' C11' C7' -106.3(4) . . . . ?
C5' C6' C11' C13' 148.3(4) . . . . ?
C5' C6' C11' C12' 4.5(6) . . . . ?
C5' C4' C3' C2' 53.4(5) . . . . ?
C7' C6' C5' C10' 28.9(4) . . . . ?
C7' C6' C5' C4' 159.0(3) . . . . ?
C7' C6' C11' C13' -105.4(4) . . . . ?
C7' C6' C11' C12' 110.8(5) . . . . ?
C14' C10' C1' C9 -58.4(4) . . . . ?
C14' C10' C1' C2' 70.2(4) . . . . ?
C14' C10' C5' C6' 60.0(4) . . . . ?
C14' C10' C5' C4' -69.0(4) . . . . ?
C14' C10' C9' C8' -57.6(4) . . . . ?
C9' C10' C1' C9 62.0(4) . . . . ?
C9' C10' C1' C2' -169.4(3) . . . . ?
C9' C10' C5' C6' -59.0(4) . . . . ?
C9' C10' C5' C4' 171.9(3) . . . . ?
C11' C6' C5' C10' 100.0(4) . . . . ?
C11' C6' C5' C4' -129.9(4) . . . . ?
C11' C6' C7' C8' -114.0(5) . . . . ?
C11' C7' C8' C9' -69.5(6) . . . . ?
C8 C4 C3 O3 -2.4(6) . . . . ?
C8 C4 C3 C2 177.1(4) . . . . ?
C8' C7' C11' C6' 108.1(4) . . . . ?
C8' C7' C11' C13' -144.6(4) . . . . ?
C8' C7' C11' C12' -2.2(6) . . . . ?
C15' C4' C3' C2' -76.3(5) . . . . ?

_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 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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_swf
_database_code_depnum_ccdc_archive 'CCDC 2371302'
loop_
_audit_author_name
_audit_author_address
g
;jinan universty
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-21
_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         '0.5(C28 H38 O7), 0.5(C28 H37 O7)'
_chemical_formula_sum            'C28 H0.25 O7'
_chemical_formula_weight         448.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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                   12.0793(13)
_cell_length_b                   15.4453(10)
_cell_length_c                   14.8146(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.885(12)
_cell_angle_gamma                90
_cell_volume                     2658.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      4.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             897
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10408
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.354
_diffrn_reflns_theta_min         3.101
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  75.00   1.00   10.00    --   41.11 -99.00 -30.00   43
  2  ω     32.00  89.00   1.00   12.00    --  108.20 -95.00 -60.00   57
  3  ω     42.00 105.00   1.00   12.00    --  108.20 -95.00-150.00   63
  4  ω     33.00  63.00   1.00   12.00    --  108.20 -30.00  60.00   30
  5  ω     85.00 135.00   1.00   12.00    --  108.20 -30.00  60.00   50
  6  ω     81.00 177.00   1.00   12.00    --  108.20  30.00  60.00   96
  7  ω     92.00 161.00   1.00   12.00    --  108.20  45.00 150.00   69
  8  ω     39.00 105.00   1.00   12.00    --  108.20 -95.00  60.00   66
  9  ω    -33.00  -5.00   1.00   10.00    --  -41.11 125.00   0.00   28
 10  ω   -106.00 -16.00   1.00   10.00    --  -41.11 -57.00 -60.00   90
 11  ω   -112.00 -37.00   1.00   10.00    --  -41.11 -38.00-150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191951000
_diffrn_orient_matrix_UB_12      -0.0158710000
_diffrn_orient_matrix_UB_13      -0.1059000000
_diffrn_orient_matrix_UB_21      -0.1286524000
_diffrn_orient_matrix_UB_22      -0.0171416000
_diffrn_orient_matrix_UB_23      -0.0109235000
_diffrn_orient_matrix_UB_31      -0.0257695000
_diffrn_orient_matrix_UB_32      0.0969508000
_diffrn_orient_matrix_UB_33      -0.0189700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.421
_reflns_Friedel_fraction_max     0.384
_reflns_number_gt                4710
_reflns_number_total             7477
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00R(H00R), C00S(H00S), C00U(H00U), C01M(H6),
 C01N(H7), C01Q(H01U)
2.b Secondary CH2 refined with riding coordinates:
 C018(H01D,H01E), C019(H1,HB), C01B(H01F,H01G), C01D(H2,HC), C01E(H3,HD),
 C01F(H01I,H01J), C01J(H01N,H01O), C01K(H5,HE), C01L(H01P,H01Q), C01P(H8,HF)
2.c Aromatic/amide H refined with riding coordinates:
 C015(H015), C017(H017), C01C(H01H), C01I(H4)
2.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01,H,HA), C01H(H01K,H01L,H01M), C01O(H01R,H01S,
 H01T), C01R(H9,HG,HH), C01S(H01V,H01W,H01X), C01T(H10,HI,HJ), C01U(H01Y,HK,HL),
  C01V(H11,HM,HN), C01W(H12,HO,HP), C01X(H01Z,HQ,HR), C01Y(H13,HS,HT)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002), O003(H003), O004(H004), O007(H007), O008(H008),
 O009(H009)
;
_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
O001 O 0.2440(4) 0.5927(3) 1.0376(3) 0.0331(11) Uani 1 1 d . . . . .
H001 H 0.308691 0.611665 1.061827 0.050 Uiso 1 1 calc R U . . .
O002 O 0.7907(4) 0.5073(3) 0.9720(5) 0.0451(13) Uani 1 1 d . . . . .
H002 H 0.800492 0.559302 0.966391 0.068 Uiso 1 1 calc R U . . .
O003 O 0.7445(5) 0.6510(3) 0.5381(4) 0.0381(12) Uani 1 1 d . . . . .
H003 H 0.814133 0.659272 0.550403 0.057 Uiso 1 1 calc R U . . .
O004 O 0.4221(5) 0.6067(3) 0.9719(4) 0.0431(13) Uani 1 1 d . . . . .
H004 H 0.374468 0.592710 0.999362 0.065 Uiso 1 1 calc R U . . .
O005 O 0.2513(5) 0.4792(4) 1.2529(4) 0.0431(13) Uani 1 1 d . . . . .
O006 O 1.2898(4) 0.5745(4) 0.4596(4) 0.0449(13) Uani 1 1 d . . . . .
O007 O 1.0072(5) 0.3649(3) 0.4679(4) 0.0445(13) Uani 1 1 d . . . . .
H007 H 1.060479 0.333517 0.463953 0.067 Uiso 1 1 calc R U . . .
O008 O 0.9213(5) 0.6649(3) 0.4681(4) 0.0447(13) Uani 1 1 d . . . . .
H008 H 0.860328 0.646667 0.474901 0.067 Uiso 1 1 calc R U . . .
O009 O 0.4923(5) 0.3058(3) 0.9559(4) 0.0448(13) Uani 1 1 d . . . . .
H009 H 0.542791 0.274261 0.946873 0.067 Uiso 1 1 calc R U . . .
O00A O 0.7423(5) 0.6674(4) 0.9746(5) 0.0557(16) Uani 1 1 d . . . . .
O00B O 0.7732(6) 0.5504(4) 0.7635(4) 0.0542(16) Uani 1 1 d . . . . .
O00C O 1.2056(5) 0.3233(3) 0.4482(4) 0.0484(14) Uani 1 1 d . . . . .
O00D O 0.6913(5) 0.2598(3) 0.9445(5) 0.0557(16) Uani 1 1 d . . . . .
O00E O 1.2313(5) 0.7313(4) 0.4495(5) 0.0645(18) Uani 1 1 d . . . . .
C00F C 0.8295(6) 0.4899(5) 0.4556(5) 0.0334(15) Uani 1 1 d . . . . .
H00F H 0.787592 0.544301 0.437367 0.040 Uiso 1 1 calc R U . . .
C00G C 0.4895(6) 0.5385(5) 0.9677(5) 0.0337(15) Uani 1 1 d . . . . .
C00H C 0.4462(6) 0.4530(4) 0.9604(5) 0.0324(15) Uani 1 1 d . . . . .
C00I C 0.3173(6) 0.4351(4) 0.9431(5) 0.0323(15) Uani 1 1 d . . . . .
H00I H 0.278633 0.490974 0.926759 0.039 Uiso 1 1 calc R U . . .
C00J C 0.6819(6) 0.4926(5) 0.9678(5) 0.0341(15) Uani 1 1 d . . . . .
C00K C 0.1209(6) 0.5688(4) 1.1439(5) 0.0304(14) Uani 1 1 d . . . . .
C00L C 1.1838(6) 0.5562(5) 0.4615(5) 0.0351(16) Uani 1 1 d . . . . .
C00M C 1.1499(6) 0.4673(5) 0.4620(5) 0.0333(16) Uani 1 1 d . . . . .
C00N C 0.1736(6) 0.4473(5) 1.0498(5) 0.0341(15) Uani 1 1 d . . . . .
C00O C 1.0380(7) 0.4486(4) 0.4644(5) 0.0333(15) Uani 1 1 d . . . . .
C00P C 0.2118(6) 0.5343(4) 1.1017(5) 0.0317(15) Uani 1 1 d . . . . .
C00Q C 0.5270(7) 0.3890(4) 0.9590(5) 0.0343(16) Uani 1 1 d . . . . .
C00R C 0.2760(6) 0.3987(5) 1.0285(5) 0.0354(16) Uani 1 1 d . . . . .
H00R H 0.246976 0.340352 1.009341 0.042 Uiso 1 1 calc R U . . .
C00S C 0.7942(6) 0.4567(5) 0.5448(5) 0.0347(15) Uani 1 1 d . . . . .
H00S H 0.770663 0.396254 0.531323 0.042 Uiso 1 1 calc R U . . .
C00T C 0.9910(6) 0.5982(4) 0.4651(5) 0.0338(15) Uani 1 1 d . . . . .
C00U C 0.1307(7) 0.5037(5) 1.2219(5) 0.0409(17) Uani 1 1 d . . . . .
H00U H 0.103633 0.527551 1.273394 0.049 Uiso 1 1 calc R U . . .
C00V C 0.9534(6) 0.5104(4) 0.4656(5) 0.0316(15) Uani 1 1 d . . . . .
C00W C 0.6894(6) 0.5026(5) 0.5643(5) 0.0356(16) Uani 1 1 d . . . . .
C00X C 0.3101(6) 0.5224(5) 1.1925(5) 0.0372(16) Uani 1 1 d . . . . .
C00Y C 0.0487(7) 0.6351(5) 1.1253(6) 0.0398(17) Uani 1 1 d . . . . .
C00Z C 0.6412(6) 0.4048(4) 0.9604(5) 0.0325(15) Uani 1 1 d . . . . .
C010 C 0.7201(6) 0.5966(5) 0.6081(5) 0.0337(15) Uani 1 1 d . . . . .
C011 C 0.6029(6) 0.5593(5) 0.9699(5) 0.0335(15) Uani 1 1 d . . . . .
C012 C 1.1018(6) 0.6207(5) 0.4617(5) 0.0331(15) Uani 1 1 d . . . . .
C013 C 0.0768(6) 0.4671(5) 0.9590(5) 0.0412(18) Uani 1 1 d . . . . .
H01A H 0.012788 0.493354 0.975259 0.062 Uiso 1 1 calc R U . . .
H01B H 0.052193 0.414120 0.925582 0.062 Uiso 1 1 calc R U . . .
H01C H 0.105425 0.505890 0.920110 0.062 Uiso 1 1 calc R U . . .
C014 C 0.5887(6) 0.5144(5) 0.4760(5) 0.0412(17) Uani 1 1 d . . . . .
H01 H 0.611296 0.552732 0.433214 0.062 Uiso 1 1 calc R U . . .
H H 0.524090 0.538632 0.493153 0.062 Uiso 1 1 calc R U . . .
HA H 0.567610 0.459260 0.446427 0.062 Uiso 1 1 calc R U . . .
C015 C 0.6428(7) 0.6463(5) 0.9744(6) 0.0415(18) Uani 1 1 d . . . . .
H015 H 0.591265 0.690184 0.977448 0.050 Uiso 1 1 calc R U . . .
C016 C 0.6290(7) 0.6268(5) 0.6514(6) 0.0419(18) Uani 1 1 d . . . . .
C017 C 1.2294(7) 0.4014(5) 0.4511(5) 0.0389(17) Uani 1 1 d . . . . .
H017 H 1.301436 0.418074 0.445976 0.047 Uiso 1 1 calc R U . . .
C018 C 0.4078(7) 0.4669(5) 1.1774(5) 0.0426(18) Uani 1 1 d . . . . .
H01D H 0.453346 0.502205 1.146873 0.051 Uiso 1 1 calc R U . . .
H01E H 0.457217 0.450598 1.238450 0.051 Uiso 1 1 calc R U . . .
C019 C 0.7787(7) 0.4248(5) 0.3733(5) 0.0412(17) Uani 1 1 d . . . . .
H1 H 0.809747 0.367733 0.392816 0.049 Uiso 1 1 calc R U . . .
HB H 0.696073 0.421760 0.363556 0.049 Uiso 1 1 calc R U . . .
C01A C 0.8241(7) 0.5923(5) 0.6965(5) 0.0415(18) Uani 1 1 d . . . . .
C01B C 0.0607(7) 0.4242(5) 1.1776(6) 0.046(2) Uani 1 1 d . . . . .
H01F H 0.057279 0.382576 1.225823 0.056 Uiso 1 1 calc R U . . .
H01G H -0.017210 0.441098 1.144697 0.056 Uiso 1 1 calc R U . . .
C01C C 0.7189(7) 0.3382(5) 0.9518(6) 0.0427(18) Uani 1 1 d . . . . .
H01H H 0.793321 0.353423 0.951617 0.051 Uiso 1 1 calc R U . . .
C01D C 0.8952(7) 0.4542(5) 0.6346(5) 0.0398(17) Uani 1 1 d . . . . .
H2 H 0.876423 0.413900 0.678445 0.048 Uiso 1 1 calc R U . . .
HC H 0.962698 0.432094 0.618793 0.048 Uiso 1 1 calc R U . . .
C01E C 0.9250(7) 0.5411(6) 0.6831(5) 0.0447(19) Uani 1 1 d . . . . .
H3 H 0.978692 0.531404 0.744143 0.054 Uiso 1 1 calc R U . . .
HD H 0.964078 0.575898 0.646732 0.054 Uiso 1 1 calc R U . . .
C01F C 0.1204(7) 0.3847(4) 1.1096(6) 0.0400(17) Uani 1 1 d . . . . .
H01I H 0.065178 0.347917 1.066640 0.048 Uiso 1 1 calc R U . . .
H01J H 0.181510 0.347516 1.145300 0.048 Uiso 1 1 calc R U . . .
C01G C 0.5471(7) 0.6874(5) 0.6261(6) 0.0458(19) Uani 1 1 d . . . . .
C01H C 0.3593(7) 0.6074(5) 1.2383(6) 0.048(2) Uani 1 1 d . . . . .
H01K H 0.401714 0.635391 1.200388 0.071 Uiso 1 1 calc R U . . .
H01L H 0.409528 0.596187 1.299547 0.071 Uiso 1 1 calc R U . . .
H01M H 0.297496 0.644397 1.243686 0.071 Uiso 1 1 calc R U . . .
C01I C 1.1350(7) 0.7101(5) 0.4544(7) 0.050(2) Uani 1 1 d . . . . .
H4 H 1.080976 0.753313 0.453299 0.060 Uiso 1 1 calc R U . . .
C01J C 0.2702(7) 0.3755(5) 0.8571(6) 0.0446(18) Uani 1 1 d . . . . .
H01N H 0.295261 0.316800 0.874850 0.053 Uiso 1 1 calc R U . . .
H01O H 0.186754 0.376069 0.841536 0.053 Uiso 1 1 calc R U . . .
C01K C 0.6479(8) 0.4423(5) 0.6321(6) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.595834 0.400061 0.594365 0.056 Uiso 1 1 calc R U . . .
HE H 0.714347 0.410727 0.669143 0.056 Uiso 1 1 calc R U . . .
C01L C 0.3732(7) 0.3858(5) 1.1205(5) 0.0412(18) Uani 1 1 d . . . . .
H01P H 0.348087 0.343237 1.158811 0.049 Uiso 1 1 calc R U . . .
H01Q H 0.440221 0.362508 1.104938 0.049 Uiso 1 1 calc R U . . .
C01M C 0.6498(8) 0.5674(6) 0.7350(6) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.623275 0.592901 0.786011 0.063 Uiso 1 1 calc R U . . .
C01N C 0.8019(8) 0.4458(7) 0.2799(6) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.885233 0.451075 0.290141 0.070 Uiso 1 1 calc R U . . .
C01O C -0.0262(8) 0.6615(6) 1.1869(7) 0.054(2) Uani 1 1 d . . . . .
H01R H -0.018577 0.722596 1.198753 0.081 Uiso 1 1 calc R U . . .
H01S H -0.002568 0.630650 1.245347 0.081 Uiso 1 1 calc R U . . .
H01T H -0.104994 0.647963 1.156007 0.081 Uiso 1 1 calc R U . . .
C01P C 0.5876(9) 0.4832(6) 0.6999(6) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.507424 0.494497 0.667939 0.068 Uiso 1 1 calc R U . . .
HF H 0.590833 0.444416 0.752067 0.068 Uiso 1 1 calc R U . . .
C01Q C 0.3064(8) 0.3994(6) 0.7682(6) 0.053(2) Uani 1 1 d . . . . .
H01U H 0.390681 0.398865 0.784280 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5250(7) 0.7418(6) 0.5373(7) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.443536 0.748770 0.510791 0.084 Uiso 1 1 calc R U . . .
HG H 0.557188 0.713336 0.492693 0.084 Uiso 1 1 calc R U . . .
HH H 0.560169 0.797604 0.552295 0.084 Uiso 1 1 calc R U . . .
C01S C 0.0321(7) 0.6934(5) 1.0392(7) 0.053(2) Uani 1 1 d . . . . .
H01V H -0.048610 0.699720 1.008974 0.079 Uiso 1 1 calc R U . . .
H01W H 0.069354 0.667785 0.996173 0.079 Uiso 1 1 calc R U . . .
H01X H 0.065167 0.749207 1.058333 0.079 Uiso 1 1 calc R U . . .
C01T C 0.8652(9) 0.6820(7) 0.7349(7) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.920011 0.676232 0.795274 0.093 Uiso 1 1 calc R U . . .
HI H 0.800576 0.715393 0.741092 0.093 Uiso 1 1 calc R U . . .
HJ H 0.900665 0.710786 0.692621 0.093 Uiso 1 1 calc R U . . .
C01U C 0.2653(9) 0.4892(8) 0.7306(6) 0.066(3) Uani 1 1 d . . . . .
H01Y H 0.183044 0.492172 0.717460 0.099 Uiso 1 1 calc R U . . .
HK H 0.287350 0.499796 0.674078 0.099 Uiso 1 1 calc R U . . .
HL H 0.299684 0.532040 0.776702 0.099 Uiso 1 1 calc R U . . .
C01V C 0.4685(9) 0.7084(7) 0.6865(8) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.465940 0.770002 0.694491 0.106 Uiso 1 1 calc R U . . .
HM H 0.497115 0.681323 0.746749 0.106 Uiso 1 1 calc R U . . .
HN H 0.392526 0.687320 0.656841 0.106 Uiso 1 1 calc R U . . .
C01W C 0.7466(9) 0.5292(9) 0.2385(7) 0.086(4) Uani 1 1 d . . . . .
H12 H 0.764390 0.540055 0.180167 0.129 Uiso 1 1 calc R U . . .
HO H 0.775520 0.575862 0.281281 0.129 Uiso 1 1 calc R U . . .
HP H 0.664721 0.525064 0.227522 0.129 Uiso 1 1 calc R U . . .
C01X C 0.2612(11) 0.3288(9) 0.6936(7) 0.087(4) Uani 1 1 d . . . . .
H01Z H 0.287783 0.273104 0.719467 0.130 Uiso 1 1 calc R U . . .
HQ H 0.289070 0.339698 0.639903 0.130 Uiso 1 1 calc R U . . .
HR H 0.178562 0.329512 0.675027 0.130 Uiso 1 1 calc R U . . .
C01Y C 0.7589(10) 0.3695(10) 0.2125(7) 0.099(5) Uani 1 1 d . . . . .
H13 H 0.678421 0.360292 0.205741 0.148 Uiso 1 1 calc R U . . .
HS H 0.801055 0.318160 0.237491 0.148 Uiso 1 1 calc R U . . .
HT H 0.770409 0.382458 0.152381 0.148 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
O001 H001 0.8200 . ?
O001 C00P 1.436(8) . ?
O002 H002 0.8200 . ?
O002 C00J 1.318(9) . ?
O003 H003 0.8200 . ?
O003 C010 1.428(8) . ?
O004 H004 0.8200 . ?
O004 C00G 1.342(9) . ?
O005 C00U 1.453(9) . ?
O005 C00X 1.449(9) . ?
O006 C00L 1.318(9) . ?
O007 H007 0.8200 . ?
O007 C00O 1.350(8) . ?
O008 H008 0.8200 . ?
O008 C00T 1.340(8) . ?
O009 H009 0.8200 . ?
O009 C00Q 1.348(9) . ?
O00A C015 1.244(10) . ?
O00B C01A 1.456(10) . ?
O00B C01M 1.458(11) . ?
O00C C017 1.238(10) . ?
O00D C01C 1.253(9) . ?
O00E C01I 1.230(10) . ?
C00F H00F 0.9800 . ?
C00F C00S 1.580(10) . ?
C00F C00V 1.498(10) . ?
C00F C019 1.571(10) . ?
C00G C00H 1.414(10) . ?
C00G C011 1.398(10) . ?
C00H C00I 1.531(10) . ?
C00H C00Q 1.394(10) . ?
C00I H00I 0.9800 . ?
C00I C00R 1.584(10) . ?
C00I C01J 1.548(10) . ?
C00J C00Z 1.436(10) . ?
C00J C011 1.410(10) . ?
C00K C00P 1.503(10) . ?
C00K C00U 1.512(10) . ?
C00K C00Y 1.325(10) . ?
C00L C00M 1.434(10) . ?
C00L C012 1.405(10) . ?
C00M C00O 1.391(10) . ?
C00M C017 1.439(10) . ?
C00N C00P 1.554(9) . ?
C00N C00R 1.553(10) . ?
C00N C013 1.552(10) . ?
C00N C01F 1.563(10) . ?
C00O C00V 1.402(10) . ?
C00P C00X 1.543(10) . ?
C00Q C00Z 1.395(10) . ?
C00R H00R 0.9800 . ?
C00R C01L 1.549(10) . ?
C00S H00S 0.9800 . ?
C00S C00W 1.545(10) . ?
C00S C01D 1.540(10) . ?
C00T C00V 1.430(9) . ?
C00T C012 1.396(10) . ?
C00U H00U 0.9800 . ?
C00U C01B 1.533(11) . ?
C00W C010 1.591(10) . ?
C00W C014 1.534(10) . ?
C00W C01K 1.551(10) . ?
C00X C018 1.524(10) . ?
C00X C01H 1.523(10) . ?
C00Y C01O 1.506(11) . ?
C00Y C01S 1.529(11) . ?
C00Z C01C 1.423(10) . ?
C010 C016 1.492(10) . ?
C010 C01A 1.548(10) . ?
C011 C015 1.423(11) . ?
C012 C01I 1.450(11) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01 0.9600 . ?
C014 H 0.9600 . ?
C014 HA 0.9600 . ?
C015 H015 0.9300 . ?
C016 C01G 1.338(11) . ?
C016 C01M 1.507(12) . ?
C017 H017 0.9300 . ?
C018 H01D 0.9700 . ?
C018 H01E 0.9700 . ?
C018 C01L 1.504(11) . ?
C019 H1 0.9700 . ?
C019 HB 0.9700 . ?
C019 C01N 1.520(11) . ?
C01A C01E 1.510(11) . ?
C01A C01T 1.529(12) . ?
C01B H01F 0.9700 . ?
C01B H01G 0.9700 . ?
C01B C01F 1.518(11) . ?
C01C H01H 0.9300 . ?
C01D H2 0.9700 . ?
C01D HC 0.9700 . ?
C01D C01E 1.518(11) . ?
C01E H3 0.9700 . ?
C01E HD 0.9700 . ?
C01F H01I 0.9700 . ?
C01F H01J 0.9700 . ?
C01G C01R 1.522(12) . ?
C01G C01V 1.508(13) . ?
C01H H01K 0.9600 . ?
C01H H01L 0.9600 . ?
C01H H01M 0.9600 . ?
C01I H4 0.9300 . ?
C01J H01N 0.9700 . ?
C01J H01O 0.9700 . ?
C01J C01Q 1.542(11) . ?
C01K H5 0.9700 . ?
C01K HE 0.9700 . ?
C01K C01P 1.530(11) . ?
C01L H01P 0.9700 . ?
C01L H01Q 0.9700 . ?
C01M H6 0.9800 . ?
C01M C01P 1.521(13) . ?
C01N H7 0.9800 . ?
C01N C01W 1.503(16) . ?
C01N C01Y 1.539(15) . ?
C01O H01R 0.9600 . ?
C01O H01S 0.9600 . ?
C01O H01T 0.9600 . ?
C01P H8 0.9700 . ?
C01P HF 0.9700 . ?
C01Q H01U 0.9800 . ?
C01Q C01U 1.526(15) . ?
C01Q C01X 1.542(14) . ?
C01R H9 0.9600 . ?
C01R HG 0.9600 . ?
C01R HH 0.9600 . ?
C01S H01V 0.9600 . ?
C01S H01W 0.9600 . ?
C01S H01X 0.9600 . ?
C01T H10 0.9600 . ?
C01T HI 0.9600 . ?
C01T HJ 0.9600 . ?
C01U H01Y 0.9600 . ?
C01U HK 0.9600 . ?
C01U HL 0.9600 . ?
C01V H11 0.9600 . ?
C01V HM 0.9600 . ?
C01V HN 0.9600 . ?
C01W H12 0.9600 . ?
C01W HO 0.9600 . ?
C01W HP 0.9600 . ?
C01X H01Z 0.9600 . ?
C01X HQ 0.9600 . ?
C01X HR 0.9600 . ?
C01Y H13 0.9600 . ?
C01Y HS 0.9600 . ?
C01Y HT 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
C00P O001 H001 109.5 . . ?
C00J O002 H002 109.5 . . ?
C010 O003 H003 109.5 . . ?
C00G O004 H004 109.5 . . ?
C00X O005 C00U 107.7(5) . . ?
C00O O007 H007 109.5 . . ?
C00T O008 H008 109.5 . . ?
C00Q O009 H009 109.5 . . ?
C01A O00B C01M 108.2(6) . . ?
C00S C00F H00F 105.8 . . ?
C00V C00F H00F 105.8 . . ?
C00V C00F C00S 118.5(6) . . ?
C00V C00F C019 112.3(6) . . ?
C019 C00F H00F 105.8 . . ?
C019 C00F C00S 107.7(6) . . ?
O004 C00G C00H 121.3(7) . . ?
O004 C00G C011 114.9(6) . . ?
C011 C00G C00H 123.7(7) . . ?
C00G C00H C00I 121.3(6) . . ?
C00Q C00H C00G 114.7(7) . . ?
C00Q C00H C00I 123.6(6) . . ?
C00H C00I H00I 106.1 . . ?
C00H C00I C00R 117.2(6) . . ?
C00H C00I C01J 111.9(6) . . ?
C00R C00I H00I 106.1 . . ?
C01J C00I H00I 106.1 . . ?
C01J C00I C00R 108.7(6) . . ?
O002 C00J C00Z 118.8(7) . . ?
O002 C00J C011 123.1(7) . . ?
C011 C00J C00Z 118.1(6) . . ?
C00P C00K C00U 99.8(6) . . ?
C00Y C00K C00P 134.6(7) . . ?
C00Y C00K C00U 125.7(7) . . ?
O006 C00L C00M 119.1(7) . . ?
O006 C00L C012 122.5(7) . . ?
C012 C00L C00M 118.4(6) . . ?
C00L C00M C017 118.4(7) . . ?
C00O C00M C00L 118.7(7) . . ?
C00O C00M C017 122.6(7) . . ?
C00P C00N C01F 111.6(6) . . ?
C00R C00N C00P 111.9(6) . . ?
C00R C00N C01F 106.9(6) . . ?
C013 C00N C00P 108.1(6) . . ?
C013 C00N C00R 111.8(6) . . ?
C013 C00N C01F 106.5(6) . . ?
O007 C00O C00M 118.6(7) . . ?
O007 C00O C00V 116.2(7) . . ?
C00M C00O C00V 125.1(6) . . ?
O001 C00P C00K 114.4(5) . . ?
O001 C00P C00N 108.3(6) . . ?
O001 C00P C00X 111.6(6) . . ?
C00K C00P C00N 111.1(6) . . ?
C00K C00P C00X 98.9(6) . . ?
C00X C00P C00N 112.4(6) . . ?
O009 C00Q C00H 117.6(7) . . ?
O009 C00Q C00Z 117.7(7) . . ?
C00H C00Q C00Z 124.7(6) . . ?
C00I C00R H00R 105.2 . . ?
C00N C00R C00I 115.7(6) . . ?
C00N C00R H00R 105.2 . . ?
C01L C00R C00I 114.8(6) . . ?
C01L C00R C00N 109.7(6) . . ?
C01L C00R H00R 105.2 . . ?
C00F C00S H00S 105.6 . . ?
C00W C00S C00F 115.4(6) . . ?
C00W C00S H00S 105.6 . . ?
C01D C00S C00F 113.5(6) . . ?
C01D C00S H00S 105.6 . . ?
C01D C00S C00W 110.2(6) . . ?
O008 C00T C00V 121.7(7) . . ?
O008 C00T C012 115.3(6) . . ?
C012 C00T C00V 123.0(7) . . ?
O005 C00U C00K 106.1(6) . . ?
O005 C00U H00U 111.8 . . ?
O005 C00U C01B 108.3(6) . . ?
C00K C00U H00U 111.8 . . ?
C00K C00U C01B 106.7(6) . . ?
C01B C00U H00U 111.8 . . ?
C00O C00V C00F 124.5(6) . . ?
C00O C00V C00T 114.3(6) . . ?
C00T C00V C00F 120.7(7) . . ?
C00S C00W C010 112.6(6) . . ?
C00S C00W C01K 105.7(6) . . ?
C014 C00W C00S 113.2(6) . . ?
C014 C00W C010 106.3(6) . . ?
C014 C00W C01K 107.6(6) . . ?
C01K C00W C010 111.4(6) . . ?
O005 C00X C00P 101.8(6) . . ?
O005 C00X C018 111.2(6) . . ?
O005 C00X C01H 108.6(6) . . ?
C018 C00X C00P 112.4(6) . . ?
C01H C00X C00P 113.5(6) . . ?
C01H C00X C018 109.1(6) . . ?
C00K C00Y C01O 123.6(8) . . ?
C00K C00Y C01S 123.9(7) . . ?
C01O C00Y C01S 112.6(7) . . ?
C00Q C00Z C00J 118.9(6) . . ?
C00Q C00Z C01C 123.1(7) . . ?
C01C C00Z C00J 118.0(7) . . ?
O003 C010 C00W 108.2(5) . . ?
O003 C010 C016 116.8(6) . . ?
O003 C010 C01A 111.0(6) . . ?
C016 C010 C00W 110.1(6) . . ?
C016 C010 C01A 100.0(6) . . ?
C01A C010 C00W 110.5(6) . . ?
C00G C011 C00J 119.8(7) . . ?
C00G C011 C015 122.3(7) . . ?
C00J C011 C015 117.9(7) . . ?
C00L C012 C01I 117.7(7) . . ?
C00T C012 C00L 120.5(7) . . ?
C00T C012 C01I 121.8(7) . . ?
C00N C013 H01A 109.5 . . ?
C00N C013 H01B 109.5 . . ?
C00N C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00W C014 H01 109.5 . . ?
C00W C014 H 109.5 . . ?
C00W C014 HA 109.5 . . ?
H01 C014 H 109.5 . . ?
H01 C014 HA 109.5 . . ?
H C014 HA 109.5 . . ?
O00A C015 C011 124.2(7) . . ?
O00A C015 H015 117.9 . . ?
C011 C015 H015 117.9 . . ?
C010 C016 C01M 100.7(7) . . ?
C01G C016 C010 132.4(8) . . ?
C01G C016 C01M 126.8(8) . . ?
O00C C017 C00M 122.5(8) . . ?
O00C C017 H017 118.8 . . ?
C00M C017 H017 118.8 . . ?
C00X C018 H01D 108.2 . . ?
C00X C018 H01E 108.2 . . ?
H01D C018 H01E 107.4 . . ?
C01L C018 C00X 116.3(7) . . ?
C01L C018 H01D 108.2 . . ?
C01L C018 H01E 108.2 . . ?
C00F C019 H1 108.3 . . ?
C00F C019 HB 108.3 . . ?
H1 C019 HB 107.4 . . ?
C01N C019 C00F 116.1(7) . . ?
C01N C019 H1 108.3 . . ?
C01N C019 HB 108.3 . . ?
O00B C01A C010 101.5(6) . . ?
O00B C01A C01E 111.3(6) . . ?
O00B C01A C01T 107.6(7) . . ?
C01E C01A C010 114.1(6) . . ?
C01E C01A C01T 109.4(7) . . ?
C01T C01A C010 112.4(7) . . ?
C00U C01B H01F 110.2 . . ?
C00U C01B H01G 110.2 . . ?
H01F C01B H01G 108.5 . . ?
C01F C01B C00U 107.4(6) . . ?
C01F C01B H01F 110.2 . . ?
C01F C01B H01G 110.2 . . ?
O00D C01C C00Z 122.7(8) . . ?
O00D C01C H01H 118.6 . . ?
C00Z C01C H01H 118.6 . . ?
C00S C01D H2 108.6 . . ?
C00S C01D HC 108.6 . . ?
H2 C01D HC 107.6 . . ?
C01E C01D C00S 114.6(6) . . ?
C01E C01D H2 108.6 . . ?
C01E C01D HC 108.6 . . ?
C01A C01E C01D 115.5(7) . . ?
C01A C01E H3 108.4 . . ?
C01A C01E HD 108.4 . . ?
C01D C01E H3 108.4 . . ?
C01D C01E HD 108.4 . . ?
H3 C01E HD 107.5 . . ?
C00N C01F H01I 107.8 . . ?
C00N C01F H01J 107.8 . . ?
C01B C01F C00N 118.1(6) . . ?
C01B C01F H01I 107.8 . . ?
C01B C01F H01J 107.8 . . ?
H01I C01F H01J 107.1 . . ?
C016 C01G C01R 124.7(8) . . ?
C016 C01G C01V 121.4(8) . . ?
C01V C01G C01R 113.8(8) . . ?
C00X C01H H01K 109.5 . . ?
C00X C01H H01L 109.5 . . ?
C00X C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
O00E C01I C012 122.9(8) . . ?
O00E C01I H4 118.5 . . ?
C012 C01I H4 118.5 . . ?
C00I C01J H01N 108.3 . . ?
C00I C01J H01O 108.3 . . ?
H01N C01J H01O 107.4 . . ?
C01Q C01J C00I 115.8(7) . . ?
C01Q C01J H01N 108.3 . . ?
C01Q C01J H01O 108.3 . . ?
C00W C01K H5 107.7 . . ?
C00W C01K HE 107.7 . . ?
H5 C01K HE 107.1 . . ?
C01P C01K C00W 118.3(7) . . ?
C01P C01K H5 107.7 . . ?
C01P C01K HE 107.7 . . ?
C00R C01L H01P 108.6 . . ?
C00R C01L H01Q 108.6 . . ?
C018 C01L C00R 114.5(6) . . ?
C018 C01L H01P 108.6 . . ?
C018 C01L H01Q 108.6 . . ?
H01P C01L H01Q 107.6 . . ?
O00B C01M C016 105.9(7) . . ?
O00B C01M H6 111.9 . . ?
O00B C01M C01P 108.4(7) . . ?
C016 C01M H6 111.9 . . ?
C016 C01M C01P 106.5(7) . . ?
C01P C01M H6 111.9 . . ?
C019 C01N H7 108.3 . . ?
C019 C01N C01Y 108.3(9) . . ?
C01W C01N C019 112.5(9) . . ?
C01W C01N H7 108.3 . . ?
C01W C01N C01Y 111.0(9) . . ?
C01Y C01N H7 108.3 . . ?
C00Y C01O H01R 109.5 . . ?
C00Y C01O H01S 109.5 . . ?
C00Y C01O H01T 109.5 . . ?
H01R C01O H01S 109.5 . . ?
H01R C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?
C01K C01P H8 110.2 . . ?
C01K C01P HF 110.2 . . ?
C01M C01P C01K 107.4(7) . . ?
C01M C01P H8 110.2 . . ?
C01M C01P HF 110.2 . . ?
H8 C01P HF 108.5 . . ?
C01J C01Q H01U 108.0 . . ?
C01J C01Q C01X 108.4(9) . . ?
C01U C01Q C01J 112.9(8) . . ?
C01U C01Q H01U 108.0 . . ?
C01U C01Q C01X 111.4(8) . . ?
C01X C01Q H01U 108.0 . . ?
C01G C01R H9 109.5 . . ?
C01G C01R HG 109.5 . . ?
C01G C01R HH 109.5 . . ?
H9 C01R HG 109.5 . . ?
H9 C01R HH 109.5 . . ?
HG C01R HH 109.5 . . ?
C00Y C01S H01V 109.5 . . ?
C00Y C01S H01W 109.5 . . ?
C00Y C01S H01X 109.5 . . ?
H01V C01S H01W 109.5 . . ?
H01V C01S H01X 109.5 . . ?
H01W C01S H01X 109.5 . . ?
C01A C01T H10 109.5 . . ?
C01A C01T HI 109.5 . . ?
C01A C01T HJ 109.5 . . ?
H10 C01T HI 109.5 . . ?
H10 C01T HJ 109.5 . . ?
HI C01T HJ 109.5 . . ?
C01Q C01U H01Y 109.5 . . ?
C01Q C01U HK 109.5 . . ?
C01Q C01U HL 109.5 . . ?
H01Y C01U HK 109.5 . . ?
H01Y C01U HL 109.5 . . ?
HK C01U HL 109.5 . . ?
C01G C01V H11 109.5 . . ?
C01G C01V HM 109.5 . . ?
C01G C01V HN 109.5 . . ?
H11 C01V HM 109.5 . . ?
H11 C01V HN 109.5 . . ?
HM C01V HN 109.5 . . ?
C01N C01W H12 109.5 . . ?
C01N C01W HO 109.5 . . ?
C01N C01W HP 109.5 . . ?
H12 C01W HO 109.5 . . ?
H12 C01W HP 109.5 . . ?
HO C01W HP 109.5 . . ?
C01Q C01X H01Z 109.5 . . ?
C01Q C01X HQ 109.5 . . ?
C01Q C01X HR 109.5 . . ?
H01Z C01X HQ 109.5 . . ?
H01Z C01X HR 109.5 . . ?
HQ C01X HR 109.5 . . ?
C01N C01Y H13 109.5 . . ?
C01N C01Y HS 109.5 . . ?
C01N C01Y HT 109.5 . . ?
H13 C01Y HS 109.5 . . ?
H13 C01Y HT 109.5 . . ?
HS C01Y HT 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00P C00X O005 167.5(5) . . . . ?
O001 C00P C00X C018 -73.4(7) . . . . ?
O001 C00P C00X C01H 51.0(9) . . . . ?
O002 C00J C00Z C00Q 178.0(7) . . . . ?
O002 C00J C00Z C01C -4.0(11) . . . . ?
O002 C00J C011 C00G -178.3(7) . . . . ?
O002 C00J C011 C015 1.5(11) . . . . ?
O003 C010 C016 C01G 15.5(13) . . . . ?
O003 C010 C016 C01M -166.1(6) . . . . ?
O003 C010 C01A O00B 168.5(6) . . . . ?
O003 C010 C01A C01E -71.7(8) . . . . ?
O003 C010 C01A C01T 53.7(9) . . . . ?
O004 C00G C00H C00I 8.7(11) . . . . ?
O004 C00G C00H C00Q -178.6(6) . . . . ?
O004 C00G C011 C00J 178.7(6) . . . . ?
O004 C00G C011 C015 -1.1(11) . . . . ?
O005 C00U C01B C01F -48.0(8) . . . . ?
O005 C00X C018 C01L 68.6(8) . . . . ?
O006 C00L C00M C00O 179.7(6) . . . . ?
O006 C00L C00M C017 -6.1(11) . . . . ?
O006 C00L C012 C00T -179.1(7) . . . . ?
O006 C00L C012 C01I 3.4(11) . . . . ?
O007 C00O C00V C00F -9.8(11) . . . . ?
O007 C00O C00V C00T 178.0(6) . . . . ?
O008 C00T C00V C00F 8.9(11) . . . . ?
O008 C00T C00V C00O -178.5(6) . . . . ?
O008 C00T C012 C00L 177.8(7) . . . . ?
O008 C00T C012 C01I -4.8(11) . . . . ?
O009 C00Q C00Z C00J -177.3(7) . . . . ?
O009 C00Q C00Z C01C 4.8(11) . . . . ?
O00B C01A C01E C01D 67.9(8) . . . . ?
O00B C01M C01P C01K -47.5(9) . . . . ?
C00F C00S C00W C010 -75.7(8) . . . . ?
C00F C00S C00W C014 45.0(8) . . . . ?
C00F C00S C00W C01K 162.5(6) . . . . ?
C00F C00S C01D C01E 80.3(8) . . . . ?
C00F C019 C01N C01W -63.8(10) . . . . ?
C00F C019 C01N C01Y 173.1(8) . . . . ?
C00G C00H C00I C00R -107.1(8) . . . . ?
C00G C00H C00I C01J 126.2(7) . . . . ?
C00G C00H C00Q O009 177.5(6) . . . . ?
C00G C00H C00Q C00Z -2.7(11) . . . . ?
C00G C011 C015 O00A -178.5(7) . . . . ?
C00H C00G C011 C00J -2.1(11) . . . . ?
C00H C00G C011 C015 178.1(7) . . . . ?
C00H C00I C00R C00N 129.5(6) . . . . ?
C00H C00I C00R C01L 0.2(9) . . . . ?
C00H C00I C01J C01Q -46.5(9) . . . . ?
C00H C00Q C00Z C00J 2.8(11) . . . . ?
C00H C00Q C00Z C01C -175.1(7) . . . . ?
C00I C00H C00Q O009 -10.0(10) . . . . ?
C00I C00H C00Q C00Z 169.8(7) . . . . ?
C00I C00R C01L C018 81.5(8) . . . . ?
C00I C01J C01Q C01U -61.3(10) . . . . ?
C00I C01J C01Q C01X 174.8(8) . . . . ?
C00J C00Z C01C O00D -179.6(7) . . . . ?
C00J C011 C015 O00A 1.7(12) . . . . ?
C00K C00P C00X O005 46.7(6) . . . . ?
C00K C00P C00X C018 165.7(6) . . . . ?
C00K C00P C00X C01H -69.8(7) . . . . ?
C00K C00U C01B C01F 65.8(8) . . . . ?
C00L C00M C00O O007 -177.9(6) . . . . ?
C00L C00M C00O C00V 0.6(11) . . . . ?
C00L C00M C017 O00C -178.0(7) . . . . ?
C00L C012 C01I O00E -1.1(14) . . . . ?
C00M C00L C012 C00T 1.8(11) . . . . ?
C00M C00L C012 C01I -175.7(7) . . . . ?
C00M C00O C00V C00F 171.6(7) . . . . ?
C00M C00O C00V C00T -0.6(11) . . . . ?
C00N C00P C00X O005 -70.6(7) . . . . ?
C00N C00P C00X C018 48.5(8) . . . . ?
C00N C00P C00X C01H 172.9(7) . . . . ?
C00N C00R C01L C018 -50.8(9) . . . . ?
C00O C00M C017 O00C -4.0(12) . . . . ?
C00P C00K C00U O005 33.3(7) . . . . ?
C00P C00K C00U C01B -82.1(7) . . . . ?
C00P C00K C00Y C01O -172.7(8) . . . . ?
C00P C00K C00Y C01S 7.2(13) . . . . ?
C00P C00N C00R C00I -76.8(7) . . . . ?
C00P C00N C00R C01L 55.0(8) . . . . ?
C00P C00N C01F C01B 29.0(9) . . . . ?
C00P C00X C018 C01L -44.8(9) . . . . ?
C00Q C00H C00I C00R 80.8(8) . . . . ?
C00Q C00H C00I C01J -45.8(9) . . . . ?
C00Q C00Z C01C O00D -1.7(13) . . . . ?
C00R C00I C01J C01Q -177.6(7) . . . . ?
C00R C00N C00P O001 68.5(7) . . . . ?
C00R C00N C00P C00K -165.1(6) . . . . ?
C00R C00N C00P C00X -55.3(8) . . . . ?
C00R C00N C01F C01B 151.6(7) . . . . ?
C00S C00F C00V C00O 80.7(9) . . . . ?
C00S C00F C00V C00T -107.5(8) . . . . ?
C00S C00F C019 C01N 179.3(7) . . . . ?
C00S C00W C010 O003 68.0(7) . . . . ?
C00S C00W C010 C016 -163.2(6) . . . . ?
C00S C00W C010 C01A -53.6(8) . . . . ?
C00S C00W C01K C01P 151.6(8) . . . . ?
C00S C01D C01E C01A 47.5(10) . . . . ?
C00T C012 C01I O00E -178.6(8) . . . . ?
C00U O005 C00X C00P -26.6(7) . . . . ?
C00U O005 C00X C018 -146.5(6) . . . . ?
C00U O005 C00X C01H 93.4(7) . . . . ?
C00U C00K C00P O001 -166.6(6) . . . . ?
C00U C00K C00P C00N 70.4(7) . . . . ?
C00U C00K C00P C00X -47.9(6) . . . . ?
C00U C00K C00Y C01O 7.3(12) . . . . ?
C00U C00K C00Y C01S -172.8(7) . . . . ?
C00U C01B C01F C00N -38.6(10) . . . . ?
C00V C00F C00S C00W 131.6(7) . . . . ?
C00V C00F C00S C01D 3.0(9) . . . . ?
C00V C00F C019 C01N -48.5(10) . . . . ?
C00V C00T C012 C00L -1.9(11) . . . . ?
C00V C00T C012 C01I 175.5(7) . . . . ?
C00W C00S C01D C01E -50.9(9) . . . . ?
C00W C010 C016 C01G -108.5(10) . . . . ?
C00W C010 C016 C01M 70.0(7) . . . . ?
C00W C010 C01A O00B -71.5(7) . . . . ?
C00W C010 C01A C01E 48.4(9) . . . . ?
C00W C010 C01A C01T 173.8(7) . . . . ?
C00W C01K C01P C01M -39.3(11) . . . . ?
C00X O005 C00U C00K -3.8(7) . . . . ?
C00X O005 C00U C01B 110.4(7) . . . . ?
C00X C018 C01L C00R 46.9(9) . . . . ?
C00Y C00K C00P O001 13.3(12) . . . . ?
C00Y C00K C00P C00N -109.6(9) . . . . ?
C00Y C00K C00P C00X 132.1(9) . . . . ?
C00Y C00K C00U O005 -146.7(7) . . . . ?
C00Y C00K C00U C01B 98.0(8) . . . . ?
C00Z C00J C011 C00G 2.0(10) . . . . ?
C00Z C00J C011 C015 -178.2(7) . . . . ?
C010 C00W C01K C01P 29.0(11) . . . . ?
C010 C016 C01G C01R 2.2(15) . . . . ?
C010 C016 C01G C01V -176.7(8) . . . . ?
C010 C016 C01M O00B 32.2(8) . . . . ?
C010 C016 C01M C01P -83.0(8) . . . . ?
C010 C01A C01E C01D -46.3(9) . . . . ?
C011 C00G C00H C00I -170.4(6) . . . . ?
C011 C00G C00H C00Q 2.3(10) . . . . ?
C011 C00J C00Z C00Q -2.3(10) . . . . ?
C011 C00J C00Z C01C 175.7(7) . . . . ?
C012 C00L C00M C00O -1.2(10) . . . . ?
C012 C00L C00M C017 173.1(6) . . . . ?
C012 C00T C00V C00F -171.3(6) . . . . ?
C012 C00T C00V C00O 1.2(10) . . . . ?
C013 C00N C00P O001 -55.0(7) . . . . ?
C013 C00N C00P C00K 71.4(7) . . . . ?
C013 C00N C00P C00X -178.8(6) . . . . ?
C013 C00N C00R C00I 44.6(8) . . . . ?
C013 C00N C00R C01L 176.4(6) . . . . ?
C013 C00N C01F C01B -88.7(8) . . . . ?
C014 C00W C010 O003 -56.5(7) . . . . ?
C014 C00W C010 C016 72.3(7) . . . . ?
C014 C00W C010 C01A -178.2(6) . . . . ?
C014 C00W C01K C01P -87.1(9) . . . . ?
C016 C010 C01A O00B 44.6(7) . . . . ?
C016 C010 C01A C01E 164.4(7) . . . . ?
C016 C010 C01A C01T -70.2(8) . . . . ?
C016 C01M C01P C01K 66.1(9) . . . . ?
C017 C00M C00O O007 8.1(11) . . . . ?
C017 C00M C00O C00V -173.4(7) . . . . ?
C019 C00F C00S C00W -99.6(7) . . . . ?
C019 C00F C00S C01D 131.8(6) . . . . ?
C019 C00F C00V C00O -45.9(10) . . . . ?
C019 C00F C00V C00T 125.8(7) . . . . ?
C01A O00B C01M C016 -3.9(8) . . . . ?
C01A O00B C01M C01P 110.1(7) . . . . ?
C01A C010 C016 C01G 135.2(9) . . . . ?
C01A C010 C016 C01M -46.4(7) . . . . ?
C01D C00S C00W C010 54.5(8) . . . . ?
C01D C00S C00W C014 175.2(6) . . . . ?
C01D C00S C00W C01K -67.3(8) . . . . ?
C01F C00N C00P O001 -171.8(6) . . . . ?
C01F C00N C00P C00K -45.3(8) . . . . ?
C01F C00N C00P C00X 64.4(8) . . . . ?
C01F C00N C00R C00I 160.8(6) . . . . ?
C01F C00N C00R C01L -67.4(7) . . . . ?
C01G C016 C01M O00B -149.2(8) . . . . ?
C01G C016 C01M C01P 95.5(10) . . . . ?
C01H C00X C018 C01L -171.6(7) . . . . ?
C01J C00I C00R C00N -102.3(7) . . . . ?
C01J C00I C00R C01L 128.3(6) . . . . ?
C01K C00W C010 O003 -173.4(6) . . . . ?
C01K C00W C010 C016 -44.6(9) . . . . ?
C01K C00W C010 C01A 64.9(8) . . . . ?
C01M O00B C01A C010 -25.0(8) . . . . ?
C01M O00B C01A C01E -146.8(7) . . . . ?
C01M O00B C01A C01T 93.3(8) . . . . ?
C01M C016 C01G C01R -175.8(8) . . . . ?
C01M C016 C01G C01V 5.2(14) . . . . ?
C01T C01A C01E C01D -173.2(7) . . . . ?

_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 3.240
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_bnb-ne-c-1-r
_database_code_depnum_ccdc_archive 'CCDC 2352339'
loop_
_audit_author_name
_audit_author_address
E
;jinan universty
China
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_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         '0.5(C28 H36 O6), 0.5(C28 H38 O6)'
_chemical_formula_sum            'C28 H37 O6'
_chemical_formula_weight         469.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   25.0042(3)
_cell_length_b                   21.4843(3)
_cell_length_c                   9.68290(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5201.63(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19194
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.2860
_cell_measurement_theta_min      2.6670
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.850
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.26    --  -40.73 -57.00 150.00  100
  2  ω   -113.00 -13.00   1.00    1.26    --  -40.73 -57.00  60.00  100
  3  ω      1.00  82.00   1.00    1.26    --   40.73 -99.00 -90.00   81
  4  ω     24.00 109.00   1.00    5.05    --  106.95 -94.00-180.00   85
  5  ω     94.00 178.00   1.00    5.05    --  106.95 125.00-150.00   84
  6  ω     34.00 133.00   1.00    5.05    --  106.95 -45.00  30.00   99
  7  ω     34.00 121.00   1.00    5.05    --  106.95-125.00-180.00   87
  8  ω     95.00 178.00   1.00    5.05    --  106.95 124.00 164.00   83
  9  ω     19.00 178.00   1.00    8.00    --  106.95   0.00 -60.00  159
 10  ω   -113.00 -13.00   1.00    1.26    --  -40.73 -57.00 -60.00  100
 11  ω   -114.00 -58.00   1.00    1.26    --  -40.73-148.00 -79.00   56
 12  ω     78.00 178.00   1.00    8.00    --  106.95  61.00  90.00  100
 13  ω     74.00 119.00   1.00    7.26    --  106.95  77.00 120.00   45
 14  ω     78.00 178.00   1.00   10.00    --  106.95  61.00   0.00  100
 15  ω   -117.00-106.00   1.00    5.00    --  -41.23 -77.00  30.00   11
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349365000
_diffrn_orient_matrix_UB_12      0.0575487000
_diffrn_orient_matrix_UB_13      0.0290234000
_diffrn_orient_matrix_UB_21      -0.0505240000
_diffrn_orient_matrix_UB_22      0.0379458000
_diffrn_orient_matrix_UB_23      0.0354317000
_diffrn_orient_matrix_UB_31      0.0051051000
_diffrn_orient_matrix_UB_32      -0.0197712000
_diffrn_orient_matrix_UB_33      0.1522918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9590
_reflns_number_total             10359
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.817
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 3903 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1753P)²+3.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H01H of C01H, H7 of C7, H019 of C019, H018 of C018, H1'
  of C1', H8 of C8, H01O of C01O, H01X of C01X, H11 of C11, H9 of C9, H7' of
  C7', H00R of C00R, H00U of C00U, H6' of C6', H00L of C00L, H00X of C00X, H5'
  of C5'
 At 1.5 times of:
  All C(H,H,H) groups, H01R of C01R, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C7'(H7'), C6'(H6'), C9(H9), C00R(H00R), C00U(H00U), C00X(H00X),
 C5'(H5'), C1'(H1'), C01H(H01H), C11(H11), C01X(H01X)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00D,H00E), C3'(H3'A,H3'B), C00V(H00F,H00G), C10(H10A,H10B), C2'(H2'A,
 H2'B), C9'(H9'A,H9'B), C01G(H01A,H01B), C8'(H8'A,H8'B), C01M(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C7(H7), C01O(H01O), C8(H8)
2.d X=CH2 refined with riding coordinates:
 C14'(H14A,H14B)
2.e Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00C), C15'(H15A,H15B,H15C), C13'(H13A,H13B,H13C), C01J(H01C,
 H01D,H01E), C01K(H01F,H01G,H01I), C12'(H12A,H12B,H12C), C12(H12D,H12E,H12F),
 C13(H13D,H13E,H13F), C01V(H01L,H01M,H01N), C01W(H01P,H01Q,H01S)
2.f Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004), O6(H6), O5(H5), O007(H007), O3(H3), C01R(H01R)
;
_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
O001 O 0.41925(13) 0.15001(15) 0.7927(4) 0.0373(7) Uani 1 1 d . . . . .
O002 O 0.26086(14) 0.25099(17) 0.9369(4) 0.0411(8) Uani 1 1 d . . . . .
H002 H 0.229759 0.242175 0.955327 0.062 Uiso 1 1 calc R U . . .
O1 O 0.13336(14) 0.44797(16) 0.7245(4) 0.0403(8) Uani 1 1 d . . . . .
O004 O 0.27261(17) 0.03067(17) 0.9432(4) 0.0455(9) Uani 1 1 d . . . . .
H004 H 0.290975 0.003161 0.908645 0.068 Uiso 1 1 calc R U . . .
O6 O 0.38785(16) 0.4643(2) 0.4991(5) 0.0531(10) Uani 1 1 d . . . . .
H6 H 0.417374 0.473428 0.529870 0.080 Uiso 1 1 calc R U . . .
O5 O 0.16519(18) 0.23221(17) 0.6706(5) 0.0519(10) Uani 1 1 d . . . . .
H5 H 0.150495 0.198793 0.685819 0.078 Uiso 1 1 calc R U . . .
O007 O 0.47569(14) 0.44480(16) 0.6600(5) 0.0477(9) Uani 1 1 d . . . . .
H007 H 0.494761 0.468129 0.705491 0.072 Uiso 1 1 calc R U . . .
O3 O 0.00280(17) 0.3034(2) 0.8650(5) 0.0572(11) Uani 1 1 d . . . . .
H3 H -0.010524 0.335784 0.893900 0.086 Uiso 1 1 calc R U . . .
O2 O -0.01133(17) 0.4215(2) 0.8844(6) 0.0607(12) Uani 1 1 d . . . . .
O00A O 0.18192(17) 0.1823(2) 1.0142(6) 0.0602(12) Uani 1 1 d . . . . .
O4 O 0.0924(2) 0.1560(2) 0.7508(7) 0.0772(16) Uani 1 1 d . . . . .
O00C O 0.3582(2) -0.0188(2) 0.8621(8) 0.087(2) Uani 1 1 d . . . . .
C00D C 0.36958(18) 0.1501(2) 0.8452(5) 0.0312(9) Uani 1 1 d . . . . .
C00E C 0.37539(19) 0.2502(2) 0.6010(5) 0.0322(9) Uani 1 1 d . . . . .
H00A H 0.351981 0.284807 0.584643 0.048 Uiso 1 1 calc R U . . .
H00B H 0.354559 0.212980 0.612377 0.048 Uiso 1 1 calc R U . . .
H00C H 0.399124 0.245267 0.523853 0.048 Uiso 1 1 calc R U . . .
C00F C 0.28888(19) 0.1985(2) 0.9161(5) 0.0339(9) Uani 1 1 d . . . . .
C00G C 0.2947(2) 0.0865(2) 0.9164(5) 0.0373(10) Uani 1 1 d . . . . .
C00H C 0.40807(17) 0.26203(19) 0.7321(5) 0.0273(8) Uani 1 1 d . . . . .
C00I C 0.43832(18) 0.3239(2) 0.7195(5) 0.0329(9) Uani 1 1 d . . . . .
H00D H 0.412798 0.357077 0.735940 0.040 Uiso 1 1 calc R U . . .
H00E H 0.464188 0.325435 0.794101 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1196(2) 0.3879(2) 0.7356(5) 0.0389(11) Uani 1 1 d . . . . .
C00K C 0.26399(19) 0.1403(2) 0.9393(5) 0.0356(10) Uani 1 1 d . . . . .
C00L C 0.48607(17) 0.1909(2) 0.6502(5) 0.0297(9) Uani 1 1 d . . . . .
H00L H 0.468709 0.184175 0.560722 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1520(2) 0.3397(2) 0.6914(5) 0.0361(10) Uani 1 1 d . . . . .
C7' C 0.2102(2) 0.5844(2) 0.6079(5) 0.0365(10) Uani 1 1 d . . . . .
H7' H 0.231304 0.615262 0.658742 0.044 Uiso 1 1 calc R U . . .
C00O C 0.34195(18) 0.2044(2) 0.8718(4) 0.0298(9) Uani 1 1 d . . . . .
C6' C 0.1913(2) 0.5310(2) 0.7001(5) 0.0340(10) Uani 1 1 d . . . . .
H6' H 0.203076 0.534392 0.796342 0.041 Uiso 1 1 calc R U . . .
C9 C 0.20455(19) 0.3533(2) 0.6210(5) 0.0344(9) Uani 1 1 d . . . . .
H9 H 0.229773 0.320370 0.646513 0.041 Uiso 1 1 calc R U . . .
C00R C 0.36937(18) 0.2660(2) 0.8575(5) 0.0297(9) Uani 1 1 d . . . . .
H00R H 0.342131 0.297394 0.836786 0.036 Uiso 1 1 calc R U . . .
C3' C 0.27829(19) 0.4324(2) 0.5988(5) 0.0353(10) Uani 1 1 d . . . . .
H3'A H 0.268307 0.441444 0.504098 0.042 Uiso 1 1 calc R U . . .
H3'B H 0.300364 0.395266 0.596869 0.042 Uiso 1 1 calc R U . . .
C00T C 0.3472(2) 0.0898(2) 0.8672(5) 0.0368(10) Uani 1 1 d . . . . .
C00U C 0.54391(18) 0.2133(2) 0.6378(6) 0.0375(10) Uani 1 1 d . . . . .
H00U H 0.555768 0.217872 0.541861 0.045 Uiso 1 1 calc R U . . .
C00V C 0.46781(19) 0.3392(2) 0.5867(5) 0.0357(10) Uani 1 1 d . . . . .
H00F H 0.442379 0.350647 0.515491 0.043 Uiso 1 1 calc R U . . .
H00G H 0.487504 0.302958 0.555281 0.043 Uiso 1 1 calc R U . . .
C4' C 0.22700(19) 0.4165(2) 0.6781(5) 0.0327(9) Uani 1 1 d . . . . .
C00X C 0.44782(17) 0.2091(2) 0.7623(5) 0.0294(9) Uani 1 1 d . . . . .
H00X H 0.468690 0.220663 0.844037 0.035 Uiso 1 1 calc R U . . .
C15' C 0.2389(2) 0.4094(2) 0.8331(5) 0.0389(11) Uani 1 1 d . . . . .
H15A H 0.206041 0.403717 0.882558 0.058 Uiso 1 1 calc R U . . .
H15B H 0.256664 0.446125 0.866131 0.058 Uiso 1 1 calc R U . . .
H15C H 0.261598 0.373884 0.847221 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1958(2) 0.3500(2) 0.4617(5) 0.0395(10) Uani 1 1 d . . . . .
H10A H 0.164113 0.325162 0.444980 0.047 Uiso 1 1 calc R U . . .
H10B H 0.188184 0.391805 0.429371 0.047 Uiso 1 1 calc R U . . .
C010 C 0.5321(2) 0.1466(2) 0.6772(6) 0.0388(10) Uani 1 1 d . . . . .
C5' C 0.18292(18) 0.4655(2) 0.6525(5) 0.0318(9) Uani 1 1 d . . . . .
H5' H 0.175400 0.466448 0.553147 0.038 Uiso 1 1 calc R U . . .
C2' C 0.3134(2) 0.4865(2) 0.6505(5) 0.0377(10) Uani 1 1 d . . . . .
H2'A H 0.290556 0.519966 0.682855 0.045 Uiso 1 1 calc R U . . .
H2'B H 0.334825 0.472347 0.727857 0.045 Uiso 1 1 calc R U . . .
C11' C 0.1530(2) 0.5820(2) 0.6553(5) 0.0348(9) Uani 1 1 d . . . . .
C014 C 0.55007(19) 0.3763(3) 0.7133(7) 0.0447(12) Uani 1 1 d . . . . .
C5 C 0.1332(2) 0.2789(2) 0.7117(6) 0.0416(11) Uani 1 1 d . . . . .
C2 C 0.0684(2) 0.3771(3) 0.7976(6) 0.0404(11) Uani 1 1 d . . . . .
C13' C 0.1092(2) 0.5677(3) 0.5503(6) 0.0413(11) Uani 1 1 d . . . . .
H13A H 0.102274 0.604071 0.495484 0.062 Uiso 1 1 calc R U . . .
H13B H 0.077114 0.555796 0.598040 0.062 Uiso 1 1 calc R U . . .
H13C H 0.120533 0.534290 0.491441 0.062 Uiso 1 1 calc R U . . .
C018 C 0.3947(3) 0.2821(3) 1.0001(6) 0.0474(13) Uani 1 1 d . . . . .
H018 H 0.412553 0.250317 1.046077 0.057 Uiso 1 1 calc R U . . .
C019 C 0.2100(2) 0.1368(3) 0.9914(6) 0.0469(12) Uani 1 1 d . . . . .
H019 H 0.195698 0.097612 1.008614 0.056 Uiso 1 1 calc R U . . .
C1' C 0.3502(2) 0.5110(2) 0.5369(6) 0.0406(11) Uani 1 1 d . . . . .
H1' H 0.370061 0.546474 0.574343 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0838(2) 0.2655(3) 0.7720(6) 0.0456(12) Uani 1 1 d . . . . .
C9' C 0.2853(2) 0.5910(2) 0.4263(6) 0.0432(11) Uani 1 1 d . . . . .
H9'A H 0.288357 0.614924 0.341633 0.052 Uiso 1 1 calc R U . . .
H9'B H 0.300081 0.616249 0.500138 0.052 Uiso 1 1 calc R U . . .
C10' C 0.3195(2) 0.5334(3) 0.4118(6) 0.0426(11) Uani 1 1 d . . . . .
C3 C 0.0511(2) 0.3154(3) 0.8133(6) 0.0453(12) Uani 1 1 d . . . . .
C7 C 0.0348(2) 0.4284(3) 0.8380(6) 0.0503(13) Uani 1 1 d . . . . .
H7 H 0.048070 0.468595 0.828982 0.060 Uiso 1 1 calc R U . . .
C01G C 0.5720(2) 0.2577(3) 0.7362(7) 0.0464(12) Uani 1 1 d . . . . .
H01A H 0.604504 0.237915 0.768767 0.056 Uiso 1 1 calc R U . . .
H01B H 0.549094 0.264317 0.815663 0.056 Uiso 1 1 calc R U . . .
C01H C 0.5065(2) 0.3932(2) 0.6128(6) 0.0409(11) Uani 1 1 d . . . . .
H01H H 0.523163 0.404578 0.524810 0.049 Uiso 1 1 calc R U . . .
C8' C 0.2259(2) 0.5807(2) 0.4560(6) 0.0400(11) Uani 1 1 d . . . . .
H8'A H 0.205436 0.611455 0.405291 0.048 Uiso 1 1 calc R U . . .
H8'B H 0.215831 0.539992 0.421062 0.048 Uiso 1 1 calc R U . . .
C01J C 0.5441(3) 0.1258(3) 0.8222(7) 0.0540(14) Uani 1 1 d . . . . .
H01C H 0.537599 0.159605 0.884949 0.081 Uiso 1 1 calc R U . . .
H01D H 0.580846 0.113286 0.828570 0.081 Uiso 1 1 calc R U . . .
H01E H 0.521418 0.091359 0.845741 0.081 Uiso 1 1 calc R U . . .
C01K C 0.5408(2) 0.0969(3) 0.5696(7) 0.0516(14) Uani 1 1 d . . . . .
H01F H 0.516966 0.062716 0.586624 0.077 Uiso 1 1 calc R U . . .
H01G H 0.577138 0.082436 0.574197 0.077 Uiso 1 1 calc R U . . .
H01I H 0.533965 0.113760 0.479579 0.077 Uiso 1 1 calc R U . . .
C12' C 0.1359(2) 0.6287(3) 0.7624(6) 0.0467(12) Uani 1 1 d . . . . .
H12A H 0.164916 0.636252 0.825137 0.070 Uiso 1 1 calc R U . . .
H12B H 0.105774 0.612706 0.812561 0.070 Uiso 1 1 calc R U . . .
H12C H 0.126079 0.666962 0.717848 0.070 Uiso 1 1 calc R U . . .
C01M C 0.5869(2) 0.3227(3) 0.6735(8) 0.0492(14) Uani 1 1 d . . . . .
H01J H 0.622982 0.333082 0.702179 0.059 Uiso 1 1 calc R U . . .
H01K H 0.587079 0.319059 0.573627 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2412(2) 0.3235(3) 0.3715(7) 0.0480(13) Uani 1 1 d . . . . .
H11 H 0.274895 0.342966 0.399879 0.058 Uiso 1 1 calc R U . . .
C01O C 0.3770(3) 0.0339(3) 0.8448(8) 0.0573(16) Uani 1 1 d . . . . .
H01O H 0.412337 0.037382 0.815774 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2467(3) 0.2534(3) 0.3865(8) 0.0554(15) Uani 1 1 d . . . . .
H12D H 0.252016 0.243047 0.482004 0.083 Uiso 1 1 calc R U . . .
H12E H 0.276837 0.239251 0.333569 0.083 Uiso 1 1 calc R U . . .
H12F H 0.214812 0.233479 0.353429 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0660(3) 0.2019(3) 0.7912(8) 0.0601(16) Uani 1 1 d . . . . .
H8 H 0.033497 0.194968 0.835455 0.072 Uiso 1 1 calc R U . . .
C01R C 0.5574(3) 0.4066(3) 0.8313(9) 0.0600(17) Uani 1 1 d . . . . .
H01R H 0.543229 0.440938 0.826595 0.090 Uiso 1 1 calc R U . . .
C14' C 0.3208(3) 0.5027(3) 0.2929(7) 0.0569(15) Uani 1 1 d . . . . .
H14A H 0.300638 0.516730 0.218387 0.068 Uiso 1 1 calc R U . . .
H14B H 0.341787 0.467233 0.284128 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2302(4) 0.3412(4) 0.2236(8) 0.072(2) Uani 1 1 d . . . . .
H13D H 0.197452 0.321993 0.193863 0.108 Uiso 1 1 calc R U . . .
H13E H 0.259072 0.327160 0.166273 0.108 Uiso 1 1 calc R U . . .
H13F H 0.226934 0.385576 0.216521 0.108 Uiso 1 1 calc R U . . .
C01V C 0.3705(4) 0.3958(3) 1.0147(8) 0.070(2) Uani 1 1 d . . . . .
H01L H 0.374133 0.398375 0.916216 0.104 Uiso 1 1 calc R U . . .
H01M H 0.388950 0.429974 1.057042 0.104 Uiso 1 1 calc R U . . .
H01N H 0.333276 0.397418 1.039002 0.104 Uiso 1 1 calc R U . . .
C01W C 0.4070(6) 0.3354(5) 1.2198(9) 0.119(5) Uani 1 1 d . . . . .
H01P H 0.380466 0.357804 1.271275 0.178 Uiso 1 1 calc R U . . .
H01Q H 0.441465 0.353963 1.234847 0.178 Uiso 1 1 calc R U . . .
H01S H 0.407745 0.292819 1.249839 0.178 Uiso 1 1 calc R U . . .
C01X C 0.3931(10) 0.3380(6) 1.0627(13) 0.230(14) Uani 1 1 d . . . . .
H01X H 0.429554 0.349127 1.035061 0.277 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
O001 C00D 1.342(6) . ?
O001 C00X 1.487(5) . ?
O002 H002 0.8200 . ?
O002 C00F 1.343(6) . ?
O1 C1 1.340(6) . ?
O1 C5' 1.471(6) . ?
O004 H004 0.8200 . ?
O004 C00G 1.346(6) . ?
O6 H6 0.8200 . ?
O6 C1' 1.425(6) . ?
O5 H5 0.8200 . ?
O5 C5 1.343(7) . ?
O007 H007 0.8200 . ?
O007 C01H 1.425(6) . ?
O3 H3 0.8200 . ?
O3 C3 1.332(7) . ?
O2 C7 1.246(8) . ?
O00A C019 1.224(8) . ?
O4 C8 1.250(9) . ?
O00C C01O 1.238(8) . ?
C00D C00O 1.380(6) . ?
C00D C00T 1.427(7) . ?
C00E H00A 0.9600 . ?
C00E H00B 0.9600 . ?
C00E H00C 0.9600 . ?
C00E C00H 1.531(6) . ?
C00F C00K 1.415(7) . ?
C00F C00O 1.400(6) . ?
C00G C00K 1.405(7) . ?
C00G C00T 1.397(7) . ?
C00H C00I 1.534(6) . ?
C00H C00R 1.555(6) . ?
C00H C00X 1.538(6) . ?
C00I H00D 0.9700 . ?
C00I H00E 0.9700 . ?
C00I C00V 1.518(7) . ?
C1 C6 1.383(7) . ?
C1 C2 1.432(8) . ?
C00K C019 1.443(7) . ?
C00L H00L 0.9800 . ?
C00L C00U 1.529(6) . ?
C00L C00X 1.498(6) . ?
C00L C010 1.517(6) . ?
C6 C9 1.510(7) . ?
C6 C5 1.402(7) . ?
C7' H7' 0.9800 . ?
C7' C6' 1.528(7) . ?
C7' C11' 1.502(7) . ?
C7' C8' 1.524(8) . ?
C00O C00R 1.496(6) . ?
C6' H6' 0.9800 . ?
C6' C5' 1.496(6) . ?
C6' C11' 1.520(6) . ?
C9 H9 0.9800 . ?
C9 C4' 1.570(6) . ?
C9 C10 1.559(7) . ?
C00R H00R 0.9800 . ?
C00R C018 1.559(7) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.533(7) . ?
C3' C2' 1.539(7) . ?
C00T C01O 1.430(8) . ?
C00U H00U 0.9800 . ?
C00U C010 1.513(7) . ?
C00U C01G 1.519(8) . ?
C00V H00F 0.9700 . ?
C00V H00G 0.9700 . ?
C00V C01H 1.532(6) . ?
C4' C15' 1.537(7) . ?
C4' C5' 1.544(6) . ?
C00X H00X 0.9800 . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.540(7) . ?
C010 C01J 1.504(8) . ?
C010 C01K 1.508(8) . ?
C5' H5' 0.9800 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C1' 1.528(8) . ?
C11' C13' 1.526(7) . ?
C11' C12' 1.505(7) . ?
C014 C01H 1.505(8) . ?
C014 C01M 1.524(8) . ?
C014 C01R 1.328(10) . ?
C5 C4 1.396(8) . ?
C2 C3 1.404(8) . ?
C2 C7 1.440(8) . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C018 H018 0.9300 . ?
C018 C01X 1.345(11) . ?
C019 H019 0.9300 . ?
C1' H1' 0.9800 . ?
C1' C10' 1.512(8) . ?
C4 C3 1.405(8) . ?
C4 C8 1.450(8) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C10' 1.511(7) . ?
C9' C8' 1.530(7) . ?
C10' C14' 1.326(9) . ?
C7 H7 0.9300 . ?
C01G H01A 0.9700 . ?
C01G H01B 0.9700 . ?
C01G C01M 1.568(8) . ?
C01H H01H 0.9800 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C01J H01C 0.9600 . ?
C01J H01D 0.9600 . ?
C01J H01E 0.9600 . ?
C01K H01F 0.9600 . ?
C01K H01G 0.9600 . ?
C01K H01I 0.9600 . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C01M H01J 0.9700 . ?
C01M H01K 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.521(9) . ?
C11 C13 1.506(11) . ?
C01O H01O 0.9300 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C8 H8 0.9300 . ?
C01R H01R 0.8200 . ?
C14' H14A 0.9300 . ?
C14' H14B 0.9300 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C01V H01L 0.9600 . ?
C01V H01M 0.9600 . ?
C01V H01N 0.9600 . ?
C01V C01X 1.441(12) . ?
C01W H01P 0.9600 . ?
C01W H01Q 0.9600 . ?
C01W H01S 0.9600 . ?
C01W C01X 1.562(12) . ?
C01X H01X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O001 C00X 121.2(3) . . ?
C00F O002 H002 109.5 . . ?
C1 O1 C5' 120.1(4) . . ?
C00G O004 H004 109.5 . . ?
C1' O6 H6 109.5 . . ?
C5 O5 H5 109.5 . . ?
C01H O007 H007 109.5 . . ?
C3 O3 H3 109.5 . . ?
O001 C00D C00O 122.4(4) . . ?
O001 C00D C00T 114.8(4) . . ?
C00O C00D C00T 122.9(4) . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
C00H C00E H00A 109.5 . . ?
C00H C00E H00B 109.5 . . ?
C00H C00E H00C 109.5 . . ?
O002 C00F C00K 119.3(4) . . ?
O002 C00F C00O 117.7(4) . . ?
C00O C00F C00K 123.1(4) . . ?
O004 C00G C00K 118.5(5) . . ?
O004 C00G C00T 119.8(5) . . ?
C00T C00G C00K 121.7(5) . . ?
C00E C00H C00I 110.0(4) . . ?
C00E C00H C00R 108.9(3) . . ?
C00E C00H C00X 112.3(4) . . ?
C00I C00H C00R 108.8(4) . . ?
C00I C00H C00X 109.7(3) . . ?
C00X C00H C00R 107.1(3) . . ?
C00H C00I H00D 107.4 . . ?
C00H C00I H00E 107.4 . . ?
H00D C00I H00E 107.0 . . ?
C00V C00I C00H 119.6(4) . . ?
C00V C00I H00D 107.4 . . ?
C00V C00I H00E 107.4 . . ?
O1 C1 C6 123.1(5) . . ?
O1 C1 C2 114.8(5) . . ?
C6 C1 C2 122.1(5) . . ?
C00F C00K C019 120.9(5) . . ?
C00G C00K C00F 117.4(4) . . ?
C00G C00K C019 121.6(5) . . ?
C00U C00L H00L 113.3 . . ?
C00X C00L H00L 113.3 . . ?
C00X C00L C00U 125.3(4) . . ?
C00X C00L C010 121.6(4) . . ?
C010 C00L H00L 113.3 . . ?
C010 C00L C00U 59.5(3) . . ?
C1 C6 C9 120.3(4) . . ?
C1 C6 C5 117.3(5) . . ?
C5 C6 C9 122.4(5) . . ?
C6' C7' H7' 112.4 . . ?
C11' C7' H7' 112.4 . . ?
C11' C7' C6' 60.2(3) . . ?
C11' C7' C8' 122.5(4) . . ?
C8' C7' H7' 112.4 . . ?
C8' C7' C6' 127.1(4) . . ?
C00D C00O C00F 117.1(4) . . ?
C00D C00O C00R 120.0(4) . . ?
C00F C00O C00R 122.9(4) . . ?
C7' C6' H6' 114.0 . . ?
C5' C6' C7' 124.7(4) . . ?
C5' C6' H6' 114.0 . . ?
C5' C6' C11' 120.2(4) . . ?
C11' C6' C7' 59.1(3) . . ?
C11' C6' H6' 114.0 . . ?
C6 C9 H9 107.8 . . ?
C6 C9 C4' 108.7(4) . . ?
C6 C9 C10 108.4(4) . . ?
C4' C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C4' 116.0(4) . . ?
C00H C00R H00R 108.1 . . ?
C00H C00R C018 116.8(4) . . ?
C00O C00R C00H 108.0(3) . . ?
C00O C00R H00R 108.1 . . ?
C00O C00R C018 107.5(4) . . ?
C018 C00R H00R 108.1 . . ?
H3'A C3' H3'B 107.1 . . ?
C4' C3' H3'A 107.6 . . ?
C4' C3' H3'B 107.6 . . ?
C4' C3' C2' 118.8(4) . . ?
C2' C3' H3'A 107.6 . . ?
C2' C3' H3'B 107.6 . . ?
C00D C00T C01O 122.3(5) . . ?
C00G C00T C00D 117.7(4) . . ?
C00G C00T C01O 119.9(5) . . ?
C00L C00U H00U 113.1 . . ?
C010 C00U C00L 59.8(3) . . ?
C010 C00U H00U 113.1 . . ?
C010 C00U C01G 121.8(5) . . ?
C01G C00U C00L 125.8(4) . . ?
C01G C00U H00U 113.1 . . ?
C00I C00V H00F 109.8 . . ?
C00I C00V H00G 109.8 . . ?
C00I C00V C01H 109.3(4) . . ?
H00F C00V H00G 108.3 . . ?
C01H C00V H00F 109.8 . . ?
C01H C00V H00G 109.8 . . ?
C3' C4' C9 108.3(4) . . ?
C3' C4' C15' 110.4(4) . . ?
C3' C4' C5' 111.4(4) . . ?
C15' C4' C9 109.1(4) . . ?
C15' C4' C5' 111.3(4) . . ?
C5' C4' C9 106.1(4) . . ?
O001 C00X C00H 111.0(3) . . ?
O001 C00X C00L 103.1(3) . . ?
O001 C00X H00X 108.1 . . ?
C00H C00X H00X 108.1 . . ?
C00L C00X C00H 117.9(4) . . ?
C00L C00X H00X 108.1 . . ?
C4' C15' H15A 109.5 . . ?
C4' C15' H15B 109.5 . . ?
C4' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C9 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
C00U C010 C00L 60.6(3) . . ?
C01J C010 C00L 119.8(4) . . ?
C01J C010 C00U 118.6(5) . . ?
C01J C010 C01K 114.0(5) . . ?
C01K C010 C00L 115.8(5) . . ?
C01K C010 C00U 118.0(5) . . ?
O1 C5' C6' 102.3(4) . . ?
O1 C5' C4' 110.5(4) . . ?
O1 C5' H5' 108.0 . . ?
C6' C5' C4' 119.4(4) . . ?
C6' C5' H5' 108.0 . . ?
C4' C5' H5' 108.0 . . ?
C3' C2' H2'A 109.3 . . ?
C3' C2' H2'B 109.3 . . ?
H2'A C2' H2'B 108.0 . . ?
C1' C2' C3' 111.6(4) . . ?
C1' C2' H2'A 109.3 . . ?
C1' C2' H2'B 109.3 . . ?
C7' C11' C6' 60.8(3) . . ?
C7' C11' C13' 119.2(4) . . ?
C7' C11' C12' 117.3(4) . . ?
C6' C11' C13' 119.8(4) . . ?
C12' C11' C6' 117.6(4) . . ?
C12' C11' C13' 112.9(4) . . ?
C01H C014 C01M 117.1(5) . . ?
C01R C014 C01H 122.6(5) . . ?
C01R C014 C01M 120.3(6) . . ?
O5 C5 C6 117.1(5) . . ?
O5 C5 C4 119.9(5) . . ?
C4 C5 C6 123.1(5) . . ?
C1 C2 C7 120.8(5) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C7 120.9(5) . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C00R C018 H018 117.1 . . ?
C01X C018 C00R 125.9(6) . . ?
C01X C018 H018 117.1 . . ?
O00A C019 C00K 124.0(5) . . ?
O00A C019 H019 118.0 . . ?
C00K C019 H019 118.0 . . ?
O6 C1' C2' 109.9(4) . . ?
O6 C1' H1' 107.9 . . ?
O6 C1' C10' 110.7(5) . . ?
C2' C1' H1' 107.9 . . ?
C10' C1' C2' 112.4(4) . . ?
C10' C1' H1' 107.9 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C8 121.3(6) . . ?
C3 C4 C8 120.2(5) . . ?
H9'A C9' H9'B 107.3 . . ?
C10' C9' H9'A 108.2 . . ?
C10' C9' H9'B 108.2 . . ?
C10' C9' C8' 116.5(4) . . ?
C8' C9' H9'A 108.2 . . ?
C8' C9' H9'B 108.2 . . ?
C9' C10' C1' 118.2(5) . . ?
C14' C10' C1' 121.7(5) . . ?
C14' C10' C9' 120.1(5) . . ?
O3 C3 C2 120.1(5) . . ?
O3 C3 C4 119.2(5) . . ?
C2 C3 C4 120.6(5) . . ?
O2 C7 C2 123.2(6) . . ?
O2 C7 H7 118.4 . . ?
C2 C7 H7 118.4 . . ?
C00U C01G H01A 108.5 . . ?
C00U C01G H01B 108.5 . . ?
C00U C01G C01M 115.2(5) . . ?
H01A C01G H01B 107.5 . . ?
C01M C01G H01A 108.5 . . ?
C01M C01G H01B 108.5 . . ?
O007 C01H C00V 107.5(4) . . ?
O007 C01H C014 111.8(5) . . ?
O007 C01H H01H 108.3 . . ?
C00V C01H H01H 108.3 . . ?
C014 C01H C00V 112.4(4) . . ?
C014 C01H H01H 108.3 . . ?
C7' C8' C9' 115.1(4) . . ?
C7' C8' H8'A 108.5 . . ?
C7' C8' H8'B 108.5 . . ?
C9' C8' H8'A 108.5 . . ?
C9' C8' H8'B 108.5 . . ?
H8'A C8' H8'B 107.5 . . ?
C010 C01J H01C 109.5 . . ?
C010 C01J H01D 109.5 . . ?
C010 C01J H01E 109.5 . . ?
H01C C01J H01D 109.5 . . ?
H01C C01J H01E 109.5 . . ?
H01D C01J H01E 109.5 . . ?
C010 C01K H01F 109.5 . . ?
C010 C01K H01G 109.5 . . ?
C010 C01K H01I 109.5 . . ?
H01F C01K H01G 109.5 . . ?
H01F C01K H01I 109.5 . . ?
H01G C01K H01I 109.5 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C014 C01M C01G 115.6(5) . . ?
C014 C01M H01J 108.4 . . ?
C014 C01M H01K 108.4 . . ?
C01G C01M H01J 108.4 . . ?
C01G C01M H01K 108.4 . . ?
H01J C01M H01K 107.4 . . ?
C10 C11 H11 108.5 . . ?
C12 C11 C10 112.3(5) . . ?
C12 C11 H11 108.5 . . ?
C13 C11 C10 108.2(5) . . ?
C13 C11 H11 108.5 . . ?
C13 C11 C12 110.9(6) . . ?
O00C C01O C00T 123.3(6) . . ?
O00C C01O H01O 118.3 . . ?
C00T C01O H01O 118.3 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
O4 C8 C4 122.8(6) . . ?
O4 C8 H8 118.6 . . ?
C4 C8 H8 118.6 . . ?
C014 C01R H01R 109.5 . . ?
C10' C14' H14A 120.0 . . ?
C10' C14' H14B 120.0 . . ?
H14A C14' H14B 120.0 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
H01L C01V H01M 109.5 . . ?
H01L C01V H01N 109.5 . . ?
H01M C01V H01N 109.5 . . ?
C01X C01V H01L 109.5 . . ?
C01X C01V H01M 109.5 . . ?
C01X C01V H01N 109.5 . . ?
H01P C01W H01Q 109.5 . . ?
H01P C01W H01S 109.5 . . ?
H01Q C01W H01S 109.5 . . ?
C01X C01W H01P 109.5 . . ?
C01X C01W H01Q 109.5 . . ?
C01X C01W H01S 109.5 . . ?
C018 C01X C01V 129.4(8) . . ?
C018 C01X C01W 113.6(9) . . ?
C018 C01X H01X 93.8 . . ?
C01V C01X C01W 115.6(7) . . ?
C01V C01X H01X 93.8 . . ?
C01W C01X H01X 93.8 . . ?

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
O001 C00D C00O C00F 175.0(4) . . . . ?
O001 C00D C00O C00R -6.9(7) . . . . ?
O001 C00D C00T C00G -177.5(4) . . . . ?
O001 C00D C00T C01O 4.5(7) . . . . ?
O002 C00F C00K C00G -179.9(4) . . . . ?
O002 C00F C00K C019 -3.0(7) . . . . ?
O002 C00F C00O C00D -177.3(4) . . . . ?
O002 C00F C00O C00R 4.7(7) . . . . ?
O1 C1 C6 C9 -2.9(7) . . . . ?
O1 C1 C6 C5 178.7(5) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
O1 C1 C2 C7 2.5(7) . . . . ?
O004 C00G C00K C00F 177.4(4) . . . . ?
O004 C00G C00K C019 0.5(7) . . . . ?
O004 C00G C00T C00D -177.7(4) . . . . ?
O004 C00G C00T C01O 0.4(8) . . . . ?
O6 C1' C10' C9' -168.6(4) . . . . ?
O6 C1' C10' C14' 13.4(8) . . . . ?
O5 C5 C4 C3 -179.7(5) . . . . ?
O5 C5 C4 C8 -0.1(9) . . . . ?
C00D O001 C00X C00H -26.7(6) . . . . ?
C00D O001 C00X C00L -153.9(4) . . . . ?
C00D C00O C00R C00H 36.9(5) . . . . ?
C00D C00O C00R C018 -90.0(5) . . . . ?
C00D C00T C01O O00C -179.3(7) . . . . ?
C00E C00H C00I C00V -45.2(5) . . . . ?
C00E C00H C00R C00O 62.5(4) . . . . ?
C00E C00H C00R C018 -176.2(4) . . . . ?
C00E C00H C00X O001 -64.6(5) . . . . ?
C00E C00H C00X C00L 54.0(5) . . . . ?
C00F C00K C019 O00A 2.5(9) . . . . ?
C00F C00O C00R C00H -145.2(4) . . . . ?
C00F C00O C00R C018 87.9(5) . . . . ?
C00G C00K C019 O00A 179.2(6) . . . . ?
C00G C00T C01O O00C 2.7(11) . . . . ?
C00H C00I C00V C01H -164.6(4) . . . . ?
C00H C00R C018 C01X 102.3(16) . . . . ?
C00I C00H C00R C00O -177.6(3) . . . . ?
C00I C00H C00R C018 -56.3(5) . . . . ?
C00I C00H C00X O001 172.8(4) . . . . ?
C00I C00H C00X C00L -68.7(5) . . . . ?
C00I C00V C01H O007 -58.9(5) . . . . ?
C00I C00V C01H C014 64.6(6) . . . . ?
C1 O1 C5' C6' -163.5(4) . . . . ?
C1 O1 C5' C4' -35.3(6) . . . . ?
C1 C6 C9 C4' 29.9(6) . . . . ?
C1 C6 C9 C10 -96.9(5) . . . . ?
C1 C6 C5 O5 -179.0(5) . . . . ?
C1 C6 C5 C4 0.8(8) . . . . ?
C1 C2 C3 O3 -177.1(5) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C7 O2 175.5(6) . . . . ?
C00K C00F C00O C00D 2.7(7) . . . . ?
C00K C00F C00O C00R -175.3(4) . . . . ?
C00K C00G C00T C00D 2.2(7) . . . . ?
C00K C00G C00T C01O -179.8(6) . . . . ?
C00L C00U C010 C01J -110.1(5) . . . . ?
C00L C00U C010 C01K 105.5(5) . . . . ?
C00L C00U C01G C01M -113.0(6) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C6 C1 C2 C7 -177.7(5) . . . . ?
C6 C9 C4' C3' -176.0(4) . . . . ?
C6 C9 C4' C15' 63.8(5) . . . . ?
C6 C9 C4' C5' -56.3(5) . . . . ?
C6 C9 C10 C11 -144.0(5) . . . . ?
C6 C5 C4 C3 0.5(8) . . . . ?
C6 C5 C4 C8 -179.9(6) . . . . ?
C7' C6' C5' O1 -139.2(5) . . . . ?
C7' C6' C5' C4' 98.4(5) . . . . ?
C7' C6' C11' C13' 108.9(5) . . . . ?
C7' C6' C11' C12' -107.5(5) . . . . ?
C00O C00D C00T C00G 0.8(7) . . . . ?
C00O C00D C00T C01O -177.3(5) . . . . ?
C00O C00F C00K C00G 0.0(7) . . . . ?
C00O C00F C00K C019 176.9(5) . . . . ?
C00O C00R C018 C01X -136.1(16) . . . . ?
C6' C7' C11' C13' -109.9(5) . . . . ?
C6' C7' C11' C12' 108.0(5) . . . . ?
C6' C7' C8' C9' -111.4(6) . . . . ?
C9 C6 C5 O5 2.7(8) . . . . ?
C9 C6 C5 C4 -177.5(5) . . . . ?
C9 C4' C5' O1 59.8(5) . . . . ?
C9 C4' C5' C6' 178.0(4) . . . . ?
C9 C10 C11 C12 72.7(7) . . . . ?
C9 C10 C11 C13 -164.6(5) . . . . ?
C00R C00H C00I C00V -164.4(4) . . . . ?
C00R C00H C00X O001 54.9(4) . . . . ?
C00R C00H C00X C00L 173.5(4) . . . . ?
C00R C018 C01X C01V -3(4) . . . . ?
C00R C018 C01X C01W 163.3(11) . . . . ?
C3' C4' C5' O1 177.5(4) . . . . ?
C3' C4' C5' C6' -64.3(5) . . . . ?
C3' C2' C1' O6 -65.4(5) . . . . ?
C3' C2' C1' C10' 58.4(5) . . . . ?
C00T C00D C00O C00F -3.1(7) . . . . ?
C00T C00D C00O C00R 174.9(4) . . . . ?
C00T C00G C00K C00F -2.5(7) . . . . ?
C00T C00G C00K C019 -179.4(5) . . . . ?
C00U C00L C00X O001 -139.9(4) . . . . ?
C00U C00L C00X C00H 97.4(5) . . . . ?
C00U C00L C010 C01J 108.0(6) . . . . ?
C00U C00L C010 C01K -109.1(5) . . . . ?
C00U C01G C01M C014 102.0(6) . . . . ?
C4' C9 C10 C11 93.5(5) . . . . ?
C4' C3' C2' C1' -159.6(4) . . . . ?
C00X O001 C00D C00O 1.0(7) . . . . ?
C00X O001 C00D C00T 179.2(4) . . . . ?
C00X C00H C00I C00V 78.8(5) . . . . ?
C00X C00H C00R C00O -59.2(4) . . . . ?
C00X C00H C00R C018 62.1(5) . . . . ?
C00X C00L C00U C010 109.2(5) . . . . ?
C00X C00L C00U C01G -0.2(8) . . . . ?
C00X C00L C010 C00U -115.2(5) . . . . ?
C00X C00L C010 C01J -7.2(8) . . . . ?
C00X C00L C010 C01K 135.8(5) . . . . ?
C15' C4' C5' O1 -58.8(5) . . . . ?
C15' C4' C5' C6' 59.4(6) . . . . ?
C10 C9 C4' C3' -53.6(5) . . . . ?
C10 C9 C4' C15' -173.8(4) . . . . ?
C10 C9 C4' C5' 66.2(5) . . . . ?
C010 C00L C00U C01G -109.3(6) . . . . ?
C010 C00L C00X O001 -67.0(5) . . . . ?
C010 C00L C00X C00H 170.3(4) . . . . ?
C010 C00U C01G C01M 173.4(4) . . . . ?
C5' O1 C1 C6 5.2(7) . . . . ?
C5' O1 C1 C2 -175.0(4) . . . . ?
C5' C6' C11' C7' -114.8(5) . . . . ?
C5' C6' C11' C13' -6.0(7) . . . . ?
C5' C6' C11' C12' 137.7(5) . . . . ?
C2' C3' C4' C9 -170.1(4) . . . . ?
C2' C3' C4' C15' -50.7(5) . . . . ?
C2' C3' C4' C5' 73.6(5) . . . . ?
C2' C1' C10' C9' 68.1(6) . . . . ?
C2' C1' C10' C14' -109.9(6) . . . . ?
C11' C7' C6' C5' 107.3(5) . . . . ?
C11' C7' C8' C9' 173.5(4) . . . . ?
C11' C6' C5' O1 -67.9(5) . . . . ?
C11' C6' C5' C4' 169.7(4) . . . . ?
C5 C6 C9 C4' -151.8(5) . . . . ?
C5 C6 C9 C10 81.3(6) . . . . ?
C5 C4 C3 O3 176.9(5) . . . . ?
C5 C4 C3 C2 -1.7(8) . . . . ?
C5 C4 C8 O4 -2.8(11) . . . . ?
C2 C1 C6 C9 177.3(4) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
C10' C9' C8' C7' 96.3(6) . . . . ?
C3 C2 C7 O2 -2.2(10) . . . . ?
C3 C4 C8 O4 176.8(7) . . . . ?
C7 C2 C3 O3 0.6(9) . . . . ?
C7 C2 C3 C4 179.1(5) . . . . ?
C01G C00U C010 C00L 115.9(5) . . . . ?
C01G C00U C010 C01J 5.8(7) . . . . ?
C01G C00U C010 C01K -138.6(5) . . . . ?
C01H C014 C01M C01G -96.9(7) . . . . ?
C8' C7' C6' C5' -2.8(8) . . . . ?
C8' C7' C6' C11' -110.0(5) . . . . ?
C8' C7' C11' C6' 117.4(5) . . . . ?
C8' C7' C11' C13' 7.5(7) . . . . ?
C8' C7' C11' C12' -134.7(5) . . . . ?
C8' C9' C10' C1' -96.2(6) . . . . ?
C8' C9' C10' C14' 81.9(7) . . . . ?
C01M C014 C01H O007 -178.6(4) . . . . ?
C01M C014 C01H C00V 60.4(6) . . . . ?
C8 C4 C3 O3 -2.7(9) . . . . ?
C8 C4 C3 C2 178.8(6) . . . . ?
C01R C014 C01H O007 0.6(8) . . . . ?
C01R C014 C01H C00V -120.5(6) . . . . ?
C01R C014 C01M C01G 84.0(7) . . . . ?

_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 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_b-108-120-130-133-0
_database_code_depnum_ccdc_archive 'CCDC 2371303'
loop_
_audit_author_name
_audit_author_address
H
;jinan universty
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_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         'C28 H36 O5'
_chemical_formula_sum            'C28 H36 O5'
_chemical_formula_weight         452.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.3758(3)
_cell_length_b                   18.9413(12)
_cell_length_c                   24.0994(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2453.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    99.95(13)
_cell_measurement_theta_max      73.5000
_cell_measurement_theta_min      2.9090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.308
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00   20.00    --  -40.98 -57.00 150.00  100
  2  ω    -33.00  65.00   1.00   20.00    --   40.98 -37.00 -90.00   98
  3  ω     94.00 178.00   1.00   10.00    --  107.58 125.00 120.00   84
  4  ω     34.00 122.00   1.00   10.00    --  107.58-125.00  60.00   88
  5  ω     94.00 178.00   1.00   10.00    --  107.58 125.00  90.00   84
  6  ω     94.00 178.00   1.00   10.00    --  107.58 125.00 150.00   84
  7  ω    100.00 178.00   1.00   10.00    --  107.58  98.00 -19.00   78
  8  ω     30.00 140.00   1.00   10.00    --  107.58 -26.00  40.00  110
  9  ω     25.00 109.00   1.00   10.00    --  107.58 -94.00  90.00   84
 10  ω   -113.00 -71.00   1.00   20.00    --  -40.98 -57.00  30.00   42
 11  ω   -113.00 -13.00   1.00   20.00    --  -40.98 -57.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0547822000
_diffrn_orient_matrix_UB_12      0.0768794000
_diffrn_orient_matrix_UB_13      -0.0170679000
_diffrn_orient_matrix_UB_21      -0.0836426000
_diffrn_orient_matrix_UB_22      0.0255276000
_diffrn_orient_matrix_UB_23      0.0577567000
_diffrn_orient_matrix_UB_31      0.2683077000
_diffrn_orient_matrix_UB_32      -0.0076995000
_diffrn_orient_matrix_UB_33      0.0214574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                3750
_reflns_number_total             4880
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.054
_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)+(0.0632P)²+0.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3'(H3'), C4'(H4'), C9(H9), C11'(H11'), C9'(H9'), C5'(H5'), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C10(H10A,H10B), C2'(H2'A,H2'B), C6'(H6'A,H6'B), C7'(H7'A,H7'B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C15'(H15'), C8(H8)
2.d Idealised Me refined as rotating group:
 C12'(H12A,H12B,H12C), C13'(H13A,H13B,H13C), C13(H13D,H13E,H13F), C12(H12D,
 H12E,H12F)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3809(4) 0.37905(13) 0.72852(11) 0.0239(6) Uani 1 1 d . . . . .
O3 O -0.0795(5) 0.25372(15) 0.86370(12) 0.0299(7) Uani 1 1 d . . . . .
H3 H -0.154454 0.242292 0.835455 0.045 Uiso 1 1 calc R U . . .
O2 O -0.1785(5) 0.24619(15) 0.75955(12) 0.0322(7) Uani 1 1 d . . . . .
O5 O 0.6105(5) 0.39376(14) 0.91774(12) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.566314 0.378684 0.948073 0.045 Uiso 1 1 calc R U . . .
O4 O 0.3674(6) 0.31796(15) 0.98753(13) 0.0367(7) Uani 1 1 d . . . . .
C3 C 0.1094(7) 0.29722(18) 0.85034(18) 0.0245(9) Uani 1 1 d . . . . .
C1 C 0.3494(7) 0.36345(19) 0.78361(17) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.1510(6) 0.31572(19) 0.79437(17) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.4994(6) 0.39184(19) 0.82362(18) 0.0232(8) Uani 1 1 d . . . . .
C14' C 0.6047(6) 0.41209(18) 0.71242(17) 0.0223(8) Uani 1 1 d . . . . .
C4 C 0.2635(7) 0.32232(19) 0.89247(17) 0.0240(8) Uani 1 1 d . . . . .
C5 C 0.4579(7) 0.3694(2) 0.87848(17) 0.0241(8) Uani 1 1 d . . . . .
C7 C -0.0007(7) 0.28695(19) 0.7511(2) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.035546 0.299398 0.714682 0.033 Uiso 1 1 calc R U . . .
C3' C 0.6422(7) 0.40465(19) 0.65107(17) 0.0234(8) Uani 1 1 d . . . . .
H3' H 0.799605 0.427582 0.641281 0.028 Uiso 1 1 calc R U . . .
C15' C 0.7527(7) 0.44148(19) 0.74959(17) 0.0236(8) Uani 1 1 d . . . . .
H15' H 0.902569 0.460364 0.737286 0.028 Uiso 1 1 calc R U . . .
C4' C 0.4345(6) 0.4368(2) 0.61451(17) 0.0253(9) Uani 1 1 d . . . . .
H4' H 0.275261 0.429998 0.633569 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6947(7) 0.44636(19) 0.81029(17) 0.0237(9) Uani 1 1 d . . . . .
H9 H 0.845661 0.435620 0.831473 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2294(8) 0.2993(2) 0.94885(19) 0.0314(10) Uani 1 1 d . . . . .
H8 H 0.097802 0.269018 0.956720 0.038 Uiso 1 1 calc R U . . .
C1' C 0.4606(8) 0.3152(2) 0.58726(19) 0.0334(10) Uani 1 1 d . . . . .
H1'A H 0.515878 0.281743 0.559430 0.040 Uiso 1 1 calc R U . . .
H1'B H 0.303739 0.299313 0.602717 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6019(7) 0.52122(19) 0.82659(18) 0.0280(9) Uani 1 1 d . . . . .
H10A H 0.470244 0.534807 0.801235 0.034 Uiso 1 1 calc R U . . .
H10B H 0.530440 0.518862 0.863503 0.034 Uiso 1 1 calc R U . . .
C11' C 0.4889(7) 0.5672(2) 0.64564(19) 0.0296(10) Uani 1 1 d . . . . .
H11' H 0.628017 0.549854 0.668118 0.035 Uiso 1 1 calc R U . . .
C2' C 0.6575(7) 0.3251(2) 0.63280(18) 0.0303(9) Uani 1 1 d . . . . .
H2'A H 0.821954 0.314315 0.618577 0.036 Uiso 1 1 calc R U . . .
H2'B H 0.623247 0.294324 0.664019 0.036 Uiso 1 1 calc R U . . .
C9' C 0.4375(8) 0.3893(2) 0.56306(18) 0.0315(10) Uani 1 1 d . . . . .
H9' H 0.592750 0.399178 0.543192 0.038 Uiso 1 1 calc R U . . .
C8' C 0.2280(8) 0.4060(3) 0.52404(19) 0.0382(11) Uani 1 1 d . . . . .
C5' C 0.4548(7) 0.5146(2) 0.59765(19) 0.0300(10) Uani 1 1 d . . . . .
H5' H 0.602170 0.518756 0.573932 0.036 Uiso 1 1 calc R U . . .
C6' C 0.2274(8) 0.5310(2) 0.56092(19) 0.0370(11) Uani 1 1 d . . . . .
H6'A H 0.076936 0.524811 0.582575 0.044 Uiso 1 1 calc R U . . .
H6'B H 0.234830 0.579996 0.549219 0.044 Uiso 1 1 calc R U . . .
C12' C 0.2643(7) 0.5720(2) 0.6840(2) 0.0346(10) Uani 1 1 d . . . . .
H12A H 0.123803 0.589451 0.663573 0.052 Uiso 1 1 calc R U . . .
H12B H 0.300766 0.603528 0.714079 0.052 Uiso 1 1 calc R U . . .
H12C H 0.226655 0.525986 0.698459 0.052 Uiso 1 1 calc R U . . .
C13' C 0.5626(8) 0.6409(2) 0.6247(2) 0.0413(12) Uani 1 1 d . . . . .
H13A H 0.708394 0.637214 0.601863 0.062 Uiso 1 1 calc R U . . .
H13B H 0.596790 0.671029 0.655765 0.062 Uiso 1 1 calc R U . . .
H13C H 0.428534 0.660406 0.603294 0.062 Uiso 1 1 calc R U . . .
C10' C 0.0711(10) 0.3584(3) 0.5042(2) 0.0462(13) Uani 1 1 d . . . . .
C11 C 0.7998(9) 0.5785(2) 0.8261(2) 0.0445(13) Uani 1 1 d . . . . .
H11 H 0.893551 0.575364 0.791342 0.053 Uiso 1 1 calc R U . . .
C7' C 0.2153(10) 0.4835(3) 0.5095(2) 0.0455(13) Uani 1 1 d . . . . .
H7'A H 0.061583 0.492742 0.489718 0.055 Uiso 1 1 calc R U . . .
H7'B H 0.352363 0.495125 0.484950 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6775(12) 0.6512(2) 0.8297(2) 0.0591(16) Uani 1 1 d . . . . .
H13D H 0.568915 0.657724 0.798473 0.089 Uiso 1 1 calc R U . . .
H13E H 0.803683 0.687082 0.829402 0.089 Uiso 1 1 calc R U . . .
H13F H 0.583111 0.654521 0.863397 0.089 Uiso 1 1 calc R U . . .
C12 C 0.9801(9) 0.5690(3) 0.8749(3) 0.070(2) Uani 1 1 d . . . . .
H12D H 0.891569 0.574684 0.909169 0.105 Uiso 1 1 calc R U . . .
H12E H 1.109593 0.603791 0.872523 0.105 Uiso 1 1 calc R U . . .
H12F H 1.051983 0.522665 0.873398 0.105 Uiso 1 1 calc R U . . .
H10C H 0.093(9) 0.307(2) 0.5139(18) 0.038(13) Uiso 1 1 d . . . . .
H10D H -0.074(11) 0.373(3) 0.480(2) 0.066(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.371(4) . ?
O1 C14' 1.410(4) . ?
O3 H3 0.8200 . ?
O3 C3 1.347(4) . ?
O2 C7 1.245(4) . ?
O5 H5 0.8200 . ?
O5 C5 1.335(4) . ?
O4 C8 1.243(5) . ?
C3 C2 1.411(5) . ?
C3 C4 1.394(6) . ?
C1 C2 1.422(5) . ?
C1 C6 1.367(5) . ?
C2 C7 1.431(6) . ?
C6 C5 1.407(5) . ?
C6 C9 1.507(5) . ?
C14' C3' 1.499(5) . ?
C14' C15' 1.321(5) . ?
C4 C5 1.414(5) . ?
C4 C8 1.439(6) . ?
C7 H7 0.9300 . ?
C3' H3' 0.9800 . ?
C3' C4' 1.547(5) . ?
C3' C2' 1.571(5) . ?
C15' H15' 0.9300 . ?
C15' C9 1.498(6) . ?
C4' H4' 0.9800 . ?
C4' C9' 1.531(6) . ?
C4' C5' 1.533(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.554(5) . ?
C8 H8 0.9300 . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C1' C2' 1.536(6) . ?
C1' C9' 1.525(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(5) . ?
C11' H11' 0.9800 . ?
C11' C5' 1.538(6) . ?
C11' C12' 1.523(6) . ?
C11' C13' 1.536(5) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C9' H9' 0.9800 . ?
C9' C8' 1.501(6) . ?
C8' C10' 1.325(7) . ?
C8' C7' 1.510(6) . ?
C5' H5' 0.9800 . ?
C5' C6' 1.541(6) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C6' C7' 1.533(7) . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C10' H10C 1.01(4) . ?
C10' H10D 1.02(6) . ?
C11 H11 0.9800 . ?
C11 C13 1.529(6) . ?
C11 C12 1.533(7) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 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
C1 O1 C14' 117.9(3) . . ?
C3 O3 H3 109.5 . . ?
C5 O5 H5 109.5 . . ?
O3 C3 C2 120.0(4) . . ?
O3 C3 C4 118.9(4) . . ?
C4 C3 C2 121.1(3) . . ?
O1 C1 C2 114.0(3) . . ?
C6 C1 O1 121.7(3) . . ?
C6 C1 C2 124.3(4) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C7 120.7(4) . . ?
C1 C2 C7 122.5(4) . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C9 122.0(4) . . ?
C5 C6 C9 121.2(4) . . ?
O1 C14' C3' 110.2(3) . . ?
C15' C14' O1 120.9(4) . . ?
C15' C14' C3' 128.8(3) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C8 120.6(4) . . ?
C5 C4 C8 120.7(4) . . ?
O5 C5 C6 117.7(3) . . ?
O5 C5 C4 120.2(4) . . ?
C6 C5 C4 122.1(4) . . ?
O2 C7 C2 123.7(4) . . ?
O2 C7 H7 118.2 . . ?
C2 C7 H7 118.2 . . ?
C14' C3' H3' 108.2 . . ?
C14' C3' C4' 115.3(3) . . ?
C14' C3' C2' 111.9(3) . . ?
C4' C3' H3' 108.2 . . ?
C4' C3' C2' 104.8(3) . . ?
C2' C3' H3' 108.2 . . ?
C14' C15' H15' 117.9 . . ?
C14' C15' C9 124.2(3) . . ?
C9 C15' H15' 117.9 . . ?
C3' C4' H4' 108.2 . . ?
C9' C4' C3' 102.9(3) . . ?
C9' C4' H4' 108.2 . . ?
C9' C4' C5' 110.4(3) . . ?
C5' C4' C3' 118.5(3) . . ?
C5' C4' H4' 108.2 . . ?
C6 C9 H9 108.9 . . ?
C6 C9 C10 110.3(3) . . ?
C15' C9 C6 108.1(3) . . ?
C15' C9 H9 108.9 . . ?
C15' C9 C10 111.7(3) . . ?
C10 C9 H9 108.9 . . ?
O4 C8 C4 123.1(4) . . ?
O4 C8 H8 118.5 . . ?
C4 C8 H8 118.5 . . ?
H1'A C1' H1'B 109.2 . . ?
C2' C1' H1'A 111.3 . . ?
C2' C1' H1'B 111.3 . . ?
C9' C1' H1'A 111.3 . . ?
C9' C1' H1'B 111.3 . . ?
C9' C1' C2' 102.5(3) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.1(3) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C5' C11' H11' 106.8 . . ?
C12' C11' H11' 106.8 . . ?
C12' C11' C5' 113.6(3) . . ?
C12' C11' C13' 110.5(3) . . ?
C13' C11' H11' 106.8 . . ?
C13' C11' C5' 111.8(4) . . ?
C3' C2' H2'A 110.5 . . ?
C3' C2' H2'B 110.5 . . ?
C1' C2' C3' 106.3(3) . . ?
C1' C2' H2'A 110.5 . . ?
C1' C2' H2'B 110.5 . . ?
H2'A C2' H2'B 108.7 . . ?
C4' C9' H9' 107.0 . . ?
C1' C9' C4' 103.4(3) . . ?
C1' C9' H9' 107.0 . . ?
C8' C9' C4' 112.1(3) . . ?
C8' C9' C1' 119.7(4) . . ?
C8' C9' H9' 107.0 . . ?
C9' C8' C7' 112.6(4) . . ?
C10' C8' C9' 124.1(5) . . ?
C10' C8' C7' 123.3(5) . . ?
C4' C5' C11' 115.6(4) . . ?
C4' C5' H5' 106.8 . . ?
C4' C5' C6' 106.9(3) . . ?
C11' C5' H5' 106.8 . . ?
C11' C5' C6' 113.3(3) . . ?
C6' C5' H5' 106.8 . . ?
C5' C6' H6'A 109.1 . . ?
C5' C6' H6'B 109.1 . . ?
H6'A C6' H6'B 107.9 . . ?
C7' C6' C5' 112.3(4) . . ?
C7' C6' H6'A 109.1 . . ?
C7' C6' H6'B 109.1 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C8' C10' H10C 120(3) . . ?
C8' C10' H10D 121(3) . . ?
H10C C10' H10D 119(4) . . ?
C10 C11 H11 108.9 . . ?
C10 C11 C13 110.0(4) . . ?
C10 C11 C12 110.7(4) . . ?
C13 C11 H11 108.9 . . ?
C13 C11 C12 109.5(4) . . ?
C12 C11 H11 108.9 . . ?
C8' C7' C6' 112.4(4) . . ?
C8' C7' H7'A 109.1 . . ?
C8' C7' H7'B 109.1 . . ?
C6' C7' H7'A 109.1 . . ?
C6' C7' H7'B 109.1 . . ?
H7'A C7' H7'B 107.9 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.7(3) . . . . ?
O1 C1 C2 C7 0.0(5) . . . . ?
O1 C1 C6 C5 -176.9(3) . . . . ?
O1 C1 C6 C9 5.0(5) . . . . ?
O1 C14' C3' C4' 59.4(4) . . . . ?
O1 C14' C3' C2' -60.3(4) . . . . ?
O1 C14' C15' C9 -3.4(5) . . . . ?
O3 C3 C2 C1 178.3(3) . . . . ?
O3 C3 C2 C7 -2.0(5) . . . . ?
O3 C3 C4 C5 -178.4(3) . . . . ?
O3 C3 C4 C8 3.2(5) . . . . ?
C3 C2 C7 O2 1.8(6) . . . . ?
C3 C4 C5 O5 -179.2(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C8 O4 177.2(4) . . . . ?
C1 O1 C14' C3' 162.3(3) . . . . ?
C1 O1 C14' C15' -15.2(5) . . . . ?
C1 C2 C7 O2 -178.5(3) . . . . ?
C1 C6 C5 O5 176.7(3) . . . . ?
C1 C6 C5 C4 -2.9(5) . . . . ?
C1 C6 C9 C15' -20.5(4) . . . . ?
C1 C6 C9 C10 101.9(4) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C8 -175.8(3) . . . . ?
C2 C1 C6 C5 2.7(5) . . . . ?
C2 C1 C6 C9 -175.4(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C1 C2 C7 -179.7(3) . . . . ?
C6 C9 C10 C11 168.2(4) . . . . ?
C14' O1 C1 C2 -165.5(3) . . . . ?
C14' O1 C1 C6 14.2(5) . . . . ?
C14' C3' C4' C9' -149.6(3) . . . . ?
C14' C3' C4' C5' 88.3(4) . . . . ?
C14' C3' C2' C1' 125.6(3) . . . . ?
C14' C15' C9 C6 20.0(5) . . . . ?
C14' C15' C9 C10 -101.6(4) . . . . ?
C4 C3 C2 C1 -2.8(5) . . . . ?
C4 C3 C2 C7 176.9(3) . . . . ?
C5 C6 C9 C15' 161.5(3) . . . . ?
C5 C6 C9 C10 -76.1(4) . . . . ?
C5 C4 C8 O4 -1.2(6) . . . . ?
C3' C14' C15' C9 179.6(3) . . . . ?
C3' C4' C9' C1' 43.3(4) . . . . ?
C3' C4' C9' C8' 173.5(3) . . . . ?
C3' C4' C5' C11' -53.9(5) . . . . ?
C3' C4' C5' C6' 178.9(3) . . . . ?
C15' C14' C3' C4' -123.3(4) . . . . ?
C15' C14' C3' C2' 117.0(4) . . . . ?
C15' C9 C10 C11 -71.6(5) . . . . ?
C4' C3' C2' C1' -0.1(4) . . . . ?
C4' C9' C8' C10' -128.2(5) . . . . ?
C4' C9' C8' C7' 52.0(5) . . . . ?
C4' C5' C6' C7' -58.4(5) . . . . ?
C9 C6 C5 O5 -5.2(5) . . . . ?
C9 C6 C5 C4 175.2(3) . . . . ?
C9 C10 C11 C13 167.1(4) . . . . ?
C9 C10 C11 C12 -71.7(5) . . . . ?
C8 C4 C5 O5 -0.8(5) . . . . ?
C8 C4 C5 C6 178.7(4) . . . . ?
C1' C9' C8' C10' -7.0(7) . . . . ?
C1' C9' C8' C7' 173.2(4) . . . . ?
C11' C5' C6' C7' 173.1(4) . . . . ?
C2' C3' C4' C9' -26.1(4) . . . . ?
C2' C3' C4' C5' -148.2(3) . . . . ?
C2' C1' C9' C4' -43.1(4) . . . . ?
C2' C1' C9' C8' -168.6(4) . . . . ?
C9' C4' C5' C11' -172.2(3) . . . . ?
C9' C4' C5' C6' 60.7(4) . . . . ?
C9' C1' C2' C3' 26.3(4) . . . . ?
C9' C8' C7' C6' -48.9(6) . . . . ?
C5' C4' C9' C1' 170.8(3) . . . . ?
C5' C4' C9' C8' -59.1(4) . . . . ?
C5' C6' C7' C8' 53.4(5) . . . . ?
C12' C11' C5' C4' -66.2(5) . . . . ?
C12' C11' C5' C6' 57.6(5) . . . . ?
C13' C11' C5' C4' 167.9(3) . . . . ?
C13' C11' C5' C6' -68.3(4) . . . . ?
C10' C8' C7' C6' 131.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.192
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_140-20-26-11-3_2
_database_code_depnum_ccdc_archive 'CCDC 2352340'
loop_
_audit_author_name
_audit_author_address
H
;jinan universty
China
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_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         'C28 H36 O6, C H4 O'
_chemical_formula_sum            'C29 H40 O7'
_chemical_formula_weight         500.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   34.6228(19)
_cell_length_b                   6.2701(3)
_cell_length_c                   25.4638(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.677(6)
_cell_angle_gamma                90
_cell_volume                     5464.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3260
_cell_measurement_theta_min      2.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10435
_diffrn_reflns_point_group_measured_fraction_full 0.707
_diffrn_reflns_point_group_measured_fraction_max 0.675
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.828
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  87.00   1.00    5.00    --   41.11-125.00-180.00   34
  2  ω     46.00 103.00   1.00   10.00    --  107.58-125.00 -60.00   57
  3  ω     35.00  76.00   1.00   10.00    --  107.58 -45.00 -30.00   41
  4  ω     93.00 163.00   1.00   10.00    --  107.58  45.00  60.00   70
  5  ω    148.00 178.00   1.00   10.00    --  107.58 125.00 -30.00   30
  6  ω    120.00 157.00   1.00   10.00    --  107.58 125.00 -90.00   37
  7  ω     80.00 169.00   1.00   10.00    --  107.58  30.00 150.00   89
  8  ω     42.00 130.00   1.00   10.00    --  107.58 -45.00 120.00   88
  9  ω   -107.00 -17.00   1.00    5.00    --  -41.11 -38.00 -60.00   90
 10  ω   -115.00 -17.00   1.00    5.00    --  -41.11 -38.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299527000
_diffrn_orient_matrix_UB_12      0.0509103000
_diffrn_orient_matrix_UB_13      0.0372435000
_diffrn_orient_matrix_UB_21      -0.0320175000
_diffrn_orient_matrix_UB_22      0.0288214000
_diffrn_orient_matrix_UB_23      -0.0485176000
_diffrn_orient_matrix_UB_31      -0.0102631000
_diffrn_orient_matrix_UB_32      -0.2386144000
_diffrn_orient_matrix_UB_33      0.0020427000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.272
_reflns_Friedel_fraction_full    0.351
_reflns_Friedel_fraction_max     0.319
_reflns_number_gt                6373
_reflns_number_total             7479
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.047
_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)+(0.1029P)²+1.9557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H00D of O00D, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1, H3 of O3, H1' of O1', H5 of O5, H3' of O3',
  H5' of O5', H008 of O008
2.a Rotating group:
 O00D(H00D)
2.b Ternary CH refined with riding coordinates:
 C9(H9), C1'(H1'A), C29(H29), C24(H24), C11(H11), C26(H26), C11'(H11'), C39(H39)
2.c Secondary CH2 refined with riding coordinates:
 C2'(H2'A,H2'B), C30(H30A,H30B), C9'(H9'A,H9'B), C25(H25A,H25B), C10(H10A,
 H10B), C37(H37A,H37B), C8'(H8'A,H8'B), C36(H36A,H36B)
2.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6'(H6'), C27(H27), C14(H14), C34(H34)
2.e Idealised Me refined as rotating group:
 C15'(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14'(H14A,H14B,H14C), C28(H28A,
 H28B,H28C), C12(H12A,H12B,H12C), C41(H41A,H41B,H41C), C01Q(H01A,H01B,H01C),
 C40(H40A,H40B,H40C), C15(H15D,H15E,H15F), C01T(H01D,H01E,H01F), C13'(H13D,H13E,
 H13F), C12'(H12D,H12E,H12F), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
2.f Idealised tetrahedral OH refined as rotating group:
 O5'(H5'), O1'(H1'), O3'(H3'), O1(H1), O5(H5), O3(H3), O008(H008)
;
_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
O5' O 0.33653(8) -0.1458(5) 0.71160(11) 0.0391(6) Uani 1 1 d . . . . .
H5' H 0.319767 -0.238566 0.705418 0.059 Uiso 1 1 calc R U . . .
O1' O 0.37514(9) 0.4867(5) 0.63607(12) 0.0406(7) Uani 1 1 d . . . . .
H1' H 0.367425 0.564988 0.610878 0.061 Uiso 1 1 calc R U . . .
O3' O 0.27508(8) 0.0493(6) 0.54051(11) 0.0413(7) Uani 1 1 d . . . . .
H3' H 0.282205 0.096476 0.513505 0.062 Uiso 1 1 calc R U . . .
O1 O 0.67269(10) 1.1583(6) 0.79440(12) 0.0464(7) Uani 1 1 d . . . . .
H1 H 0.686026 1.263661 0.803617 0.070 Uiso 1 1 calc R U . . .
O5 O 0.62846(9) 0.5426(6) 0.87069(13) 0.0468(8) Uani 1 1 d . . . . .
H5 H 0.632603 0.474676 0.898493 0.070 Uiso 1 1 calc R U . . .
O4' O 0.28090(9) -0.3631(5) 0.66004(13) 0.0476(8) Uani 1 1 d . . . . .
O3 O 0.73232(8) 0.9583(6) 0.96562(12) 0.0458(7) Uani 1 1 d . . . . .
H3 H 0.727820 0.886319 0.990895 0.069 Uiso 1 1 calc R U . . .
O008 O 0.29152(10) 0.0913(6) 0.44734(12) 0.0496(8) Uani 1 1 d . . . . .
H008 H 0.290402 0.202570 0.430275 0.074 Uiso 1 1 calc R U . . .
O2' O 0.33982(10) 0.6020(5) 0.54599(13) 0.0491(8) Uani 1 1 d . . . . .
O6' O 0.29594(10) 0.5768(7) 0.88671(14) 0.0542(9) Uani 1 1 d . . . . .
O4 O 0.66416(10) 0.4163(6) 0.95999(14) 0.0524(9) Uani 1 1 d . . . . .
O6 O 0.69504(10) 0.4362(6) 0.60910(13) 0.0534(8) Uani 1 1 d . . . . .
O00D O 0.28539(11) -0.0710(6) 0.94155(13) 0.0554(9) Uani 1 1 d . . . . .
H00D H 0.277108 -0.018745 0.969461 0.066 Uiso 1 1 d R U . . .
O2 O 0.72912(11) 1.3651(6) 0.84580(15) 0.0592(9) Uani 1 1 d . . . . .
C18 C 0.67471(11) 1.0213(7) 0.83515(16) 0.0353(8) Uani 1 1 d . . . . .
C6 C 0.35874(11) 0.1667(7) 0.67486(15) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.32565(11) 0.2758(7) 0.58557(15) 0.0327(8) Uani 1 1 d . . . . .
C5 C 0.35340(11) 0.3095(7) 0.63268(16) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.30228(10) 0.0922(7) 0.58260(15) 0.0342(8) Uani 1 1 d . . . . .
C2 C 0.30537(11) -0.0493(7) 0.62560(15) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.33345(11) -0.0092(6) 0.67073(15) 0.0321(8) Uani 1 1 d . . . . .
C22 C 0.65199(11) 0.7106(7) 0.87390(16) 0.0339(8) Uani 1 1 d . . . . .
C3' C 0.33351(11) 0.4555(7) 0.82269(16) 0.0355(8) Uani 1 1 d . . . . .
C8 C 0.32033(12) 0.4368(7) 0.54497(16) 0.0388(9) Uani 1 1 d . . . . .
H8 H 0.300918 0.415064 0.515996 0.047 Uiso 1 1 calc R U . . .
C19 C 0.70315(11) 1.0566(8) 0.88029(17) 0.0377(9) Uani 1 1 d . . . . .
C21 C 0.68060(11) 0.7389(7) 0.92042(16) 0.0354(9) Uani 1 1 d . . . . .
C7 C 0.28045(12) -0.2340(7) 0.62340(17) 0.0382(9) Uani 1 1 d . . . . .
H7 H 0.262950 -0.257372 0.592473 0.046 Uiso 1 1 calc R U . . .
C5' C 0.36949(12) 0.4618(7) 0.85108(16) 0.0369(8) Uani 1 1 d . . . . .
C23 C 0.64807(11) 0.8524(7) 0.83121(15) 0.0336(8) Uani 1 1 d . . . . .
C2' C 0.33387(11) 0.3482(7) 0.77000(15) 0.0339(8) Uani 1 1 d . . . . .
H2'A H 0.317319 0.423101 0.741781 0.041 Uiso 1 1 calc R U . . .
H2'B H 0.325256 0.201238 0.770865 0.041 Uiso 1 1 calc R U . . .
C9 C 0.38948(11) 0.1927(7) 0.72394(15) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.391071 0.055779 0.742720 0.039 Uiso 1 1 calc R U . . .
C1' C 0.37718(10) 0.3612(7) 0.76263(15) 0.0334(8) Uani 1 1 d . . . . .
H1'A H 0.381184 0.501679 0.747456 0.040 Uiso 1 1 calc R U . . .
C29 C 0.63070(11) 0.8040(7) 0.73066(15) 0.0376(9) Uani 1 1 d . . . . .
H29 H 0.641020 0.942705 0.721683 0.045 Uiso 1 1 calc R U . . .
C24 C 0.61512(12) 0.8286(7) 0.78447(15) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.601285 0.696323 0.790235 0.043 Uiso 1 1 calc R U . . .
C11 C 0.44404(12) 0.0960(8) 0.66865(17) 0.0421(10) Uani 1 1 d . . . . .
H11 H 0.424193 0.102313 0.636886 0.050 Uiso 1 1 calc R U . . .
C4' C 0.29852(12) 0.5537(8) 0.83939(18) 0.0401(9) Uani 1 1 d . . . . .
C10' C 0.39952(11) 0.3611(7) 0.82054(16) 0.0363(9) Uani 1 1 d . . . . .
C6' C 0.38296(14) 0.5513(9) 0.90332(17) 0.0468(10) Uani 1 1 d . . . . .
H6' H 0.364551 0.591894 0.924477 0.056 Uiso 1 1 calc R U . . .
C20 C 0.70538(11) 0.9169(7) 0.92327(16) 0.0359(9) Uani 1 1 d . . . . .
C30 C 0.66401(12) 0.6415(8) 0.73389(17) 0.0409(9) Uani 1 1 d . . . . .
H30A H 0.688952 0.706877 0.747242 0.049 Uiso 1 1 calc R U . . .
H30B H 0.659650 0.522368 0.756587 0.049 Uiso 1 1 calc R U . . .
C9' C 0.43588(13) 0.5024(9) 0.82940(18) 0.0477(11) Uani 1 1 d . . . . .
H9'A H 0.429507 0.641789 0.813962 0.057 Uiso 1 1 calc R U . . .
H9'B H 0.455981 0.440030 0.811494 0.057 Uiso 1 1 calc R U . . .
C27 C 0.68512(13) 0.5746(8) 0.96110(17) 0.0425(10) Uani 1 1 d . . . . .
H27 H 0.705089 0.590215 0.989664 0.051 Uiso 1 1 calc R U . . .
C32 C 0.69378(13) 0.4504(8) 0.65684(18) 0.0420(9) Uani 1 1 d . . . . .
C25 C 0.58542(12) 1.0114(8) 0.78396(16) 0.0415(10) Uani 1 1 d . . . . .
H25A H 0.598507 1.143433 0.777460 0.050 Uiso 1 1 calc R U . . .
H25B H 0.564882 0.988905 0.754093 0.050 Uiso 1 1 calc R U . . .
C26 C 0.56622(12) 1.0416(9) 0.83365(18) 0.0478(11) Uani 1 1 d . . . . .
H26 H 0.586982 1.058332 0.864094 0.057 Uiso 1 1 calc R U . . .
C10 C 0.43067(11) 0.2400(8) 0.71092(17) 0.0385(9) Uani 1 1 d . . . . .
H10A H 0.431359 0.386780 0.699059 0.046 Uiso 1 1 calc R U . . .
H10B H 0.449237 0.226945 0.743324 0.046 Uiso 1 1 calc R U . . .
C31 C 0.66250(12) 0.5706(8) 0.67677(16) 0.0401(9) Uani 1 1 d . . . . .
C38 C 0.60120(12) 0.7285(8) 0.68223(17) 0.0433(10) Uani 1 1 d . . . . .
C33 C 0.62815(13) 0.6188(8) 0.64830(17) 0.0424(10) Uani 1 1 d . . . . .
C14 C 0.72871(13) 1.2399(8) 0.88238(19) 0.0445(10) Uani 1 1 d . . . . .
H14 H 0.745906 1.263762 0.913570 0.053 Uiso 1 1 calc R U . . .
C15' C 0.26693(14) 0.6312(11) 0.7977(2) 0.0577(13) Uani 1 1 d . . . . .
H15A H 0.253055 0.511499 0.780540 0.087 Uiso 1 1 calc R U . . .
H15B H 0.278129 0.713156 0.771945 0.087 Uiso 1 1 calc R U . . .
H15C H 0.249190 0.718974 0.813707 0.087 Uiso 1 1 calc R U . . .
C11' C 0.43581(19) 0.6496(11) 0.9784(2) 0.0669(15) Uani 1 1 d . . . . .
H11' H 0.461343 0.715102 0.977070 0.080 Uiso 1 1 calc R U . . .
C13 C 0.48234(13) 0.1817(11) 0.6538(2) 0.0570(13) Uani 1 1 d . . . . .
H13A H 0.478887 0.327696 0.642736 0.085 Uiso 1 1 calc R U . . .
H13B H 0.489686 0.098172 0.625321 0.085 Uiso 1 1 calc R U . . .
H13C H 0.502477 0.173054 0.684111 0.085 Uiso 1 1 calc R U . . .
C14' C 0.40802(15) 0.1344(8) 0.84164(18) 0.0476(11) Uani 1 1 d . . . . .
H14A H 0.416836 0.139619 0.879216 0.071 Uiso 1 1 calc R U . . .
H14B H 0.427907 0.071261 0.824168 0.071 Uiso 1 1 calc R U . . .
H14C H 0.384624 0.050359 0.834759 0.071 Uiso 1 1 calc R U . . .
C37 C 0.58027(16) 0.9105(12) 0.6485(2) 0.0647(17) Uani 1 1 d . . . . .
H37A H 0.562361 0.982019 0.668517 0.078 Uiso 1 1 calc R U . . .
H37B H 0.599383 1.014075 0.640573 0.078 Uiso 1 1 calc R U . . .
C34 C 0.61316(15) 0.5742(11) 0.5927(2) 0.0592(14) Uani 1 1 d . . . . .
H34 H 0.626986 0.482887 0.573583 0.071 Uiso 1 1 calc R U . . .
C28 C 0.54211(15) 1.2452(10) 0.8282(2) 0.0619(14) Uani 1 1 d . . . . .
H28A H 0.558681 1.364089 0.823329 0.093 Uiso 1 1 calc R U . . .
H28B H 0.530502 1.266456 0.859711 0.093 Uiso 1 1 calc R U . . .
H28C H 0.521918 1.233582 0.798020 0.093 Uiso 1 1 calc R U . . .
C8' C 0.45182(14) 0.5281(12) 0.8893(2) 0.0617(15) Uani 1 1 d . . . . .
H8'A H 0.464896 0.397385 0.902271 0.074 Uiso 1 1 calc R U . . .
H8'B H 0.471027 0.641845 0.893681 0.074 Uiso 1 1 calc R U . . .
C12 C 0.44843(17) -0.1333(10) 0.6860(2) 0.0610(14) Uani 1 1 d . . . . .
H12A H 0.468005 -0.143672 0.716919 0.091 Uiso 1 1 calc R U . . .
H12B H 0.456132 -0.217511 0.657871 0.091 Uiso 1 1 calc R U . . .
H12C H 0.423963 -0.184835 0.694353 0.091 Uiso 1 1 calc R U . . .
C7' C 0.42070(15) 0.5773(9) 0.92194(19) 0.0528(12) Uani 1 1 d . . . . .
C41 C 0.72386(16) 0.3440(10) 0.6958(2) 0.0589(14) Uani 1 1 d . . . . .
H41A H 0.711768 0.235208 0.714319 0.088 Uiso 1 1 calc R U . . .
H41B H 0.736001 0.447279 0.720864 0.088 Uiso 1 1 calc R U . . .
H41C H 0.743279 0.280602 0.677523 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.32371(17) -0.0321(11) 0.4362(3) 0.0664(15) Uani 1 1 d . . . . .
H01A H 0.320186 -0.066784 0.399058 0.100 Uiso 1 1 calc R U . . .
H01B H 0.325314 -0.161178 0.456700 0.100 Uiso 1 1 calc R U . . .
H01C H 0.347380 0.048149 0.445296 0.100 Uiso 1 1 calc R U . . .
C40 C 0.57233(15) 0.5614(13) 0.6966(2) 0.0664(16) Uani 1 1 d . . . . .
H40A H 0.586266 0.452876 0.718305 0.100 Uiso 1 1 calc R U . . .
H40B H 0.558824 0.498118 0.664660 0.100 Uiso 1 1 calc R U . . .
H40C H 0.553775 0.628312 0.715744 0.100 Uiso 1 1 calc R U . . .
C15 C 0.54167(18) 0.8559(11) 0.8443(3) 0.0689(16) Uani 1 1 d . . . . .
H15D H 0.522874 0.826847 0.813428 0.103 Uiso 1 1 calc R U . . .
H15E H 0.528307 0.888168 0.873778 0.103 Uiso 1 1 calc R U . . .
H15F H 0.558012 0.733149 0.852686 0.103 Uiso 1 1 calc R U . . .
C01T C 0.31516(19) 0.0601(11) 0.9263(3) 0.0735(17) Uani 1 1 d . . . . .
H01D H 0.307683 0.105983 0.890268 0.110 Uiso 1 1 calc R U . . .
H01E H 0.339090 -0.019345 0.929203 0.110 Uiso 1 1 calc R U . . .
H01F H 0.318862 0.182355 0.949225 0.110 Uiso 1 1 calc R U . . .
C35 C 0.57986(16) 0.6624(15) 0.5687(2) 0.075(2) Uani 1 1 d . . . . .
C36 C 0.55769(18) 0.8244(16) 0.5967(2) 0.088(3) Uani 1 1 d . . . . .
H36A H 0.533717 0.759201 0.604195 0.105 Uiso 1 1 calc R U . . .
H36B H 0.550532 0.943178 0.572768 0.105 Uiso 1 1 calc R U . . .
C39 C 0.5623(3) 0.615(3) 0.5116(3) 0.135(5) Uani 1 1 d . . . . .
H39 H 0.534102 0.607774 0.512023 0.162 Uiso 1 1 calc R U . . .
C13' C 0.4432(2) 0.4672(16) 1.0146(3) 0.091(2) Uani 1 1 d . . . . .
H13D H 0.418752 0.404279 1.019740 0.137 Uiso 1 1 calc R U . . .
H13E H 0.456902 0.514639 1.048114 0.137 Uiso 1 1 calc R U . . .
H13F H 0.458692 0.363295 0.999536 0.137 Uiso 1 1 calc R U . . .
C12' C 0.4112(3) 0.819(2) 0.9984(4) 0.124(4) Uani 1 1 d . . . . .
H12D H 0.403871 0.922840 0.970870 0.185 Uiso 1 1 calc R U . . .
H12E H 0.425809 0.887941 1.028726 0.185 Uiso 1 1 calc R U . . .
H12F H 0.388092 0.755856 1.008251 0.185 Uiso 1 1 calc R U . . .
C16 C 0.5671(4) 0.783(2) 0.4741(3) 0.172(7) Uani 1 1 d . . . . .
H16A H 0.549622 0.898206 0.478576 0.258 Uiso 1 1 calc R U . . .
H16B H 0.561231 0.728403 0.438548 0.258 Uiso 1 1 calc R U . . .
H16C H 0.593538 0.833670 0.480283 0.258 Uiso 1 1 calc R U . . .
C17 C 0.5729(4) 0.398(3) 0.4929(4) 0.168(6) Uani 1 1 d . . . . .
H17A H 0.600760 0.380897 0.499048 0.252 Uiso 1 1 calc R U . . .
H17B H 0.563508 0.383700 0.455592 0.252 Uiso 1 1 calc R U . . .
H17C H 0.561108 0.289929 0.512079 0.252 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
O5' H5' 0.8200 . ?
O5' C1 1.340(5) . ?
O1' H1' 0.8200 . ?
O1' C5 1.337(5) . ?
O3' H3' 0.8200 . ?
O3' C3 1.343(5) . ?
O1 H1 0.8200 . ?
O1 C18 1.341(5) . ?
O5 H5 0.8200 . ?
O5 C22 1.326(5) . ?
O4' C7 1.233(5) . ?
O3 H3 0.8200 . ?
O3 C20 1.340(5) . ?
O008 H008 0.8200 . ?
O008 C01Q 1.420(7) . ?
O2' C8 1.235(6) . ?
O6' C4' 1.230(6) . ?
O4 C27 1.227(6) . ?
O6 C32 1.226(6) . ?
O00D H00D 0.8696 . ?
O00D C01T 1.417(7) . ?
O2 C14 1.220(6) . ?
C18 C19 1.414(6) . ?
C18 C23 1.398(6) . ?
C6 C5 1.389(6) . ?
C6 C1 1.402(6) . ?
C6 C9 1.523(5) . ?
C4 C5 1.435(5) . ?
C4 C3 1.402(6) . ?
C4 C8 1.437(6) . ?
C3 C2 1.401(6) . ?
C2 C1 1.411(5) . ?
C2 C7 1.440(6) . ?
C22 C21 1.436(6) . ?
C22 C23 1.395(6) . ?
C3' C5' 1.343(6) . ?
C3' C2' 1.503(6) . ?
C3' C4' 1.477(6) . ?
C8 H8 0.9300 . ?
C19 C20 1.395(6) . ?
C19 C14 1.446(7) . ?
C21 C20 1.403(6) . ?
C21 C27 1.453(6) . ?
C7 H7 0.9300 . ?
C5' C10' 1.526(6) . ?
C5' C6' 1.455(6) . ?
C23 C24 1.527(5) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C1' 1.541(5) . ?
C9 H9 0.9800 . ?
C9 C1' 1.548(5) . ?
C9 C10 1.541(5) . ?
C1' H1'A 0.9800 . ?
C1' C10' 1.558(5) . ?
C29 H29 0.9800 . ?
C29 C24 1.554(5) . ?
C29 C30 1.532(6) . ?
C29 C38 1.552(6) . ?
C24 H24 0.9800 . ?
C24 C25 1.538(6) . ?
C11 H11 0.9800 . ?
C11 C10 1.529(6) . ?
C11 C13 1.530(6) . ?
C11 C12 1.505(8) . ?
C4' C15' 1.486(7) . ?
C10' C9' 1.528(6) . ?
C10' C14' 1.532(7) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.331(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.514(6) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C8' 1.551(6) . ?
C27 H27 0.9300 . ?
C32 C31 1.471(6) . ?
C32 C41 1.485(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.527(6) . ?
C26 H26 0.9800 . ?
C26 C28 1.520(8) . ?
C26 C15 1.491(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C31 C33 1.331(6) . ?
C38 C33 1.528(6) . ?
C38 C37 1.542(8) . ?
C38 C40 1.530(8) . ?
C33 C34 1.459(6) . ?
C14 H14 0.9300 . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C11' H11' 0.9800 . ?
C11' C7' 1.522(7) . ?
C11' C13' 1.467(11) . ?
C11' C12' 1.500(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14' H14A 0.9600 . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.527(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.340(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C7' 1.488(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C01Q H01A 0.9600 . ?
C01Q H01B 0.9600 . ?
C01Q H01C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C01T H01D 0.9600 . ?
C01T H01E 0.9600 . ?
C01T H01F 0.9600 . ?
C35 C36 1.514(10) . ?
C35 C39 1.519(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C39 H39 0.9800 . ?
C39 C16 1.448(19) . ?
C39 C17 1.51(2) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C1 O5' H5' 109.5 . . ?
C5 O1' H1' 109.5 . . ?
C3 O3' H3' 109.5 . . ?
C18 O1 H1 109.5 . . ?
C22 O5 H5 109.5 . . ?
C20 O3 H3 109.5 . . ?
C01Q O008 H008 109.5 . . ?
C01T O00D H00D 110.4 . . ?
O1 C18 C19 118.5(4) . . ?
O1 C18 C23 118.2(4) . . ?
C23 C18 C19 123.2(4) . . ?
C5 C6 C1 116.1(3) . . ?
C5 C6 C9 124.1(4) . . ?
C1 C6 C9 119.8(3) . . ?
C5 C4 C8 119.7(4) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C8 121.8(4) . . ?
O1' C5 C6 118.5(3) . . ?
O1' C5 C4 118.4(4) . . ?
C6 C5 C4 123.1(4) . . ?
O3' C3 C4 122.5(4) . . ?
O3' C3 C2 117.3(4) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C7 120.3(4) . . ?
C1 C2 C7 120.6(4) . . ?
O5' C1 C6 118.0(3) . . ?
O5' C1 C2 118.9(4) . . ?
C6 C1 C2 123.1(4) . . ?
O5 C22 C21 119.3(4) . . ?
O5 C22 C23 118.1(4) . . ?
C23 C22 C21 122.5(4) . . ?
C5' C3' C2' 111.2(3) . . ?
C5' C3' C4' 124.6(4) . . ?
C4' C3' C2' 124.1(4) . . ?
O2' C8 C4 124.3(4) . . ?
O2' C8 H8 117.8 . . ?
C4 C8 H8 117.8 . . ?
C18 C19 C14 120.1(4) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C14 120.6(4) . . ?
C22 C21 C27 119.1(4) . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C27 121.9(4) . . ?
O4' C7 C2 124.0(4) . . ?
O4' C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
C3' C5' C10' 111.2(3) . . ?
C3' C5' C6' 130.3(4) . . ?
C6' C5' C10' 118.5(4) . . ?
C18 C23 C24 122.5(4) . . ?
C22 C23 C18 116.2(4) . . ?
C22 C23 C24 121.2(4) . . ?
C3' C2' H2'A 111.2 . . ?
C3' C2' H2'B 111.2 . . ?
C3' C2' C1' 103.0(3) . . ?
H2'A C2' H2'B 109.1 . . ?
C1' C2' H2'A 111.2 . . ?
C1' C2' H2'B 111.2 . . ?
C6 C9 H9 106.7 . . ?
C6 C9 C1' 111.7(3) . . ?
C6 C9 C10 113.5(3) . . ?
C1' C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C10 C9 C1' 111.0(3) . . ?
C2' C1' C9 114.1(3) . . ?
C2' C1' H1'A 107.1 . . ?
C2' C1' C10' 103.8(3) . . ?
C9 C1' H1'A 107.1 . . ?
C9 C1' C10' 117.2(3) . . ?
C10' C1' H1'A 107.1 . . ?
C24 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C24 112.2(3) . . ?
C30 C29 C38 103.9(3) . . ?
C38 C29 H29 107.7 . . ?
C38 C29 C24 117.2(3) . . ?
C23 C24 C29 112.3(3) . . ?
C23 C24 H24 106.9 . . ?
C23 C24 C25 110.7(3) . . ?
C29 C24 H24 106.9 . . ?
C25 C24 C29 112.8(3) . . ?
C25 C24 H24 106.9 . . ?
C10 C11 H11 107.9 . . ?
C10 C11 C13 109.4(4) . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C10 112.6(4) . . ?
C12 C11 C13 110.8(4) . . ?
O6' C4' C3' 121.0(4) . . ?
O6' C4' C15' 120.4(4) . . ?
C3' C4' C15' 118.5(4) . . ?
C5' C10' C1' 101.7(3) . . ?
C5' C10' C9' 107.1(4) . . ?
C5' C10' C14' 108.3(4) . . ?
C9' C10' C1' 114.8(4) . . ?
C9' C10' C14' 112.1(4) . . ?
C14' C10' C1' 111.9(4) . . ?
C5' C6' H6' 118.8 . . ?
C7' C6' C5' 122.4(4) . . ?
C7' C6' H6' 118.8 . . ?
O3 C20 C19 117.3(4) . . ?
O3 C20 C21 122.8(4) . . ?
C19 C20 C21 119.9(4) . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 C29 103.1(3) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C10' C9' H9'A 109.3 . . ?
C10' C9' H9'B 109.3 . . ?
C10' C9' C8' 111.6(4) . . ?
H9'A C9' H9'B 108.0 . . ?
C8' C9' H9'A 109.3 . . ?
C8' C9' H9'B 109.3 . . ?
O4 C27 C21 123.9(4) . . ?
O4 C27 H27 118.1 . . ?
C21 C27 H27 118.1 . . ?
O6 C32 C31 121.2(4) . . ?
O6 C32 C41 120.3(4) . . ?
C31 C32 C41 118.6(4) . . ?
C24 C25 H25A 108.0 . . ?
C24 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 C24 117.3(4) . . ?
C26 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C25 C26 H26 108.0 . . ?
C28 C26 C25 109.3(4) . . ?
C28 C26 H26 108.0 . . ?
C15 C26 C25 112.7(4) . . ?
C15 C26 H26 108.0 . . ?
C15 C26 C28 110.6(4) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 C9 115.2(4) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C32 C31 C30 124.1(4) . . ?
C33 C31 C30 110.8(4) . . ?
C33 C31 C32 124.9(4) . . ?
C33 C38 C29 101.6(3) . . ?
C33 C38 C37 107.1(4) . . ?
C33 C38 C40 107.7(4) . . ?
C37 C38 C29 114.5(4) . . ?
C40 C38 C29 113.3(4) . . ?
C40 C38 C37 111.8(4) . . ?
C31 C33 C38 111.5(4) . . ?
C31 C33 C34 130.0(4) . . ?
C34 C33 C38 118.5(4) . . ?
O2 C14 C19 124.1(4) . . ?
O2 C14 H14 118.0 . . ?
C19 C14 H14 118.0 . . ?
C4' C15' H15A 109.5 . . ?
C4' C15' H15B 109.5 . . ?
C4' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C7' C11' H11' 106.0 . . ?
C13' C11' H11' 106.0 . . ?
C13' C11' C7' 111.3(6) . . ?
C13' C11' C12' 113.2(7) . . ?
C12' C11' H11' 106.0 . . ?
C12' C11' C7' 113.5(6) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10' C14' H14A 109.5 . . ?
C10' C14' H14B 109.5 . . ?
C10' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C36 C37 C38 110.9(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9' C8' H8'A 109.0 . . ?
C9' C8' H8'B 109.0 . . ?
H8'A C8' H8'B 107.8 . . ?
C7' C8' C9' 113.0(4) . . ?
C7' C8' H8'A 109.0 . . ?
C7' C8' H8'B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6' C7' C11' 123.5(5) . . ?
C6' C7' C8' 122.0(4) . . ?
C8' C7' C11' 114.5(5) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O008 C01Q H01A 109.5 . . ?
O008 C01Q H01B 109.5 . . ?
O008 C01Q H01C 109.5 . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C15 H15D 109.5 . . ?
C26 C15 H15E 109.5 . . ?
C26 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
O00D C01T H01D 109.5 . . ?
O00D C01T H01E 109.5 . . ?
O00D C01T H01F 109.5 . . ?
H01D C01T H01E 109.5 . . ?
H01D C01T H01F 109.5 . . ?
H01E C01T H01F 109.5 . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 C39 123.2(7) . . ?
C36 C35 C39 115.1(6) . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 C37 114.4(5) . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C35 C39 H39 104.7 . . ?
C16 C39 C35 114.8(11) . . ?
C16 C39 H39 104.7 . . ?
C16 C39 C17 113.1(8) . . ?
C17 C39 C35 113.5(10) . . ?
C17 C39 H39 104.7 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C39 C16 H16A 109.5 . . ?
C39 C16 H16B 109.5 . . ?
C39 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C17 H17A 109.5 . . ?
C39 C17 H17B 109.5 . . ?
C39 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O3' C3 C2 C1 -179.7(3) . . . . ?
O3' C3 C2 C7 0.9(6) . . . . ?
O1 C18 C19 C20 179.3(4) . . . . ?
O1 C18 C19 C14 1.4(6) . . . . ?
O1 C18 C23 C22 178.2(4) . . . . ?
O1 C18 C23 C24 -4.8(6) . . . . ?
O5 C22 C21 C20 179.8(4) . . . . ?
O5 C22 C21 C27 4.7(6) . . . . ?
O5 C22 C23 C18 -176.9(4) . . . . ?
O5 C22 C23 C24 6.0(6) . . . . ?
O6 C32 C31 C30 -164.3(5) . . . . ?
O6 C32 C31 C33 20.6(8) . . . . ?
C18 C19 C20 O3 -178.9(4) . . . . ?
C18 C19 C20 C21 2.6(6) . . . . ?
C18 C19 C14 O2 -4.2(7) . . . . ?
C18 C23 C24 C29 61.0(5) . . . . ?
C18 C23 C24 C25 -66.0(5) . . . . ?
C6 C9 C1' C2' 42.2(5) . . . . ?
C6 C9 C1' C10' 163.7(3) . . . . ?
C6 C9 C10 C11 -47.3(5) . . . . ?
C4 C3 C2 C1 -2.8(6) . . . . ?
C4 C3 C2 C7 177.8(4) . . . . ?
C5 C6 C1 O5' -177.2(3) . . . . ?
C5 C6 C1 C2 3.4(6) . . . . ?
C5 C6 C9 C1' 77.0(5) . . . . ?
C5 C6 C9 C10 -49.4(5) . . . . ?
C5 C4 C3 O3' 178.8(4) . . . . ?
C5 C4 C3 C2 2.1(5) . . . . ?
C5 C4 C8 O2' 4.3(6) . . . . ?
C3 C4 C5 O1' -178.6(3) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C4 C8 O2' 179.2(4) . . . . ?
C3 C2 C1 O5' -179.5(3) . . . . ?
C3 C2 C1 C6 -0.1(6) . . . . ?
C3 C2 C7 O4' -178.4(4) . . . . ?
C1 C6 C5 O1' 176.0(3) . . . . ?
C1 C6 C5 C4 -4.1(6) . . . . ?
C1 C6 C9 C1' -102.3(4) . . . . ?
C1 C6 C9 C10 131.3(4) . . . . ?
C1 C2 C7 O4' 2.2(6) . . . . ?
C22 C21 C20 O3 178.6(4) . . . . ?
C22 C21 C20 C19 -3.0(6) . . . . ?
C22 C21 C27 O4 -4.8(7) . . . . ?
C22 C23 C24 C29 -122.2(4) . . . . ?
C22 C23 C24 C25 110.8(4) . . . . ?
C3' C5' C10' C1' 17.6(5) . . . . ?
C3' C5' C10' C9' 138.4(4) . . . . ?
C3' C5' C10' C14' -100.5(4) . . . . ?
C3' C5' C6' C7' -167.9(5) . . . . ?
C3' C2' C1' C9 157.6(3) . . . . ?
C3' C2' C1' C10' 28.9(4) . . . . ?
C8 C4 C5 O1' -3.5(6) . . . . ?
C8 C4 C5 C6 176.5(4) . . . . ?
C8 C4 C3 O3' 3.9(6) . . . . ?
C8 C4 C3 C2 -172.8(4) . . . . ?
C19 C18 C23 C22 -2.9(6) . . . . ?
C19 C18 C23 C24 174.1(4) . . . . ?
C21 C22 C23 C18 2.4(6) . . . . ?
C21 C22 C23 C24 -174.6(4) . . . . ?
C7 C2 C1 O5' -0.1(6) . . . . ?
C7 C2 C1 C6 179.3(4) . . . . ?
C5' C3' C2' C1' -19.3(5) . . . . ?
C5' C3' C4' O6' -27.9(7) . . . . ?
C5' C3' C4' C15' 150.0(5) . . . . ?
C5' C10' C9' C8' 57.0(5) . . . . ?
C5' C6' C7' C11' -173.7(5) . . . . ?
C5' C6' C7' C8' 3.6(9) . . . . ?
C23 C18 C19 C20 0.5(6) . . . . ?
C23 C18 C19 C14 -177.5(4) . . . . ?
C23 C22 C21 C20 0.5(6) . . . . ?
C23 C22 C21 C27 -174.7(4) . . . . ?
C23 C24 C25 C26 -56.9(5) . . . . ?
C2' C3' C5' C10' 0.9(5) . . . . ?
C2' C3' C5' C6' 179.2(5) . . . . ?
C2' C3' C4' O6' 156.3(5) . . . . ?
C2' C3' C4' C15' -25.7(7) . . . . ?
C2' C1' C10' C5' -28.1(4) . . . . ?
C2' C1' C10' C9' -143.4(4) . . . . ?
C2' C1' C10' C14' 87.3(4) . . . . ?
C9 C6 C5 O1' -3.4(6) . . . . ?
C9 C6 C5 C4 176.5(4) . . . . ?
C9 C6 C1 O5' 2.2(5) . . . . ?
C9 C6 C1 C2 -177.2(4) . . . . ?
C9 C1' C10' C5' -154.8(4) . . . . ?
C9 C1' C10' C9' 89.9(5) . . . . ?
C9 C1' C10' C14' -39.4(5) . . . . ?
C1' C9 C10 C11 -174.1(4) . . . . ?
C1' C10' C9' C8' 169.1(4) . . . . ?
C29 C24 C25 C26 176.3(4) . . . . ?
C29 C30 C31 C32 166.0(4) . . . . ?
C29 C30 C31 C33 -18.3(5) . . . . ?
C29 C38 C33 C31 18.5(5) . . . . ?
C29 C38 C33 C34 -164.1(5) . . . . ?
C29 C38 C37 C36 169.7(4) . . . . ?
C24 C29 C30 C31 156.0(4) . . . . ?
C24 C29 C38 C33 -152.7(4) . . . . ?
C24 C29 C38 C37 92.3(5) . . . . ?
C24 C29 C38 C40 -37.5(6) . . . . ?
C24 C25 C26 C28 172.8(4) . . . . ?
C24 C25 C26 C15 -63.8(5) . . . . ?
C4' C3' C5' C10' -175.3(4) . . . . ?
C4' C3' C5' C6' 2.9(8) . . . . ?
C4' C3' C2' C1' 157.0(4) . . . . ?
C10' C5' C6' C7' 10.2(8) . . . . ?
C10' C9' C8' C7' -46.3(7) . . . . ?
C6' C5' C10' C1' -160.9(4) . . . . ?
C6' C5' C10' C9' -40.1(5) . . . . ?
C6' C5' C10' C14' 81.0(5) . . . . ?
C20 C19 C14 O2 177.9(5) . . . . ?
C20 C21 C27 O4 -179.8(4) . . . . ?
C30 C29 C24 C23 46.7(5) . . . . ?
C30 C29 C24 C25 172.6(4) . . . . ?
C30 C29 C38 C33 -28.4(4) . . . . ?
C30 C29 C38 C37 -143.4(4) . . . . ?
C30 C29 C38 C40 86.8(5) . . . . ?
C30 C31 C33 C38 -0.4(6) . . . . ?
C30 C31 C33 C34 -177.4(5) . . . . ?
C9' C8' C7' C6' 14.8(9) . . . . ?
C9' C8' C7' C11' -167.7(5) . . . . ?
C27 C21 C20 O3 -6.5(6) . . . . ?
C27 C21 C20 C19 172.0(4) . . . . ?
C32 C31 C33 C38 175.3(4) . . . . ?
C32 C31 C33 C34 -1.7(9) . . . . ?
C10 C9 C1' C2' 169.9(3) . . . . ?
C10 C9 C1' C10' -68.6(5) . . . . ?
C31 C33 C34 C35 -170.2(6) . . . . ?
C38 C29 C24 C23 166.7(4) . . . . ?
C38 C29 C24 C25 -67.4(5) . . . . ?
C38 C29 C30 C31 28.6(4) . . . . ?
C38 C33 C34 C35 13.0(9) . . . . ?
C38 C37 C36 C35 -44.1(9) . . . . ?
C33 C38 C37 C36 57.8(6) . . . . ?
C33 C34 C35 C36 4.5(11) . . . . ?
C33 C34 C35 C39 -177.7(9) . . . . ?
C14 C19 C20 O3 -1.0(6) . . . . ?
C14 C19 C20 C21 -179.5(4) . . . . ?
C13 C11 C10 C9 171.5(4) . . . . ?
C14' C10' C9' C8' -61.7(5) . . . . ?
C37 C38 C33 C31 138.9(5) . . . . ?
C37 C38 C33 C34 -43.7(6) . . . . ?
C34 C35 C36 C37 12.0(12) . . . . ?
C34 C35 C39 C16 -104.9(12) . . . . ?
C34 C35 C39 C17 27.4(15) . . . . ?
C12 C11 C10 C9 -64.8(5) . . . . ?
C41 C32 C31 C30 16.2(7) . . . . ?
C41 C32 C31 C33 -158.9(5) . . . . ?
C40 C38 C33 C31 -100.8(5) . . . . ?
C40 C38 C33 C34 76.6(6) . . . . ?
C40 C38 C37 C36 -59.9(6) . . . . ?
C36 C35 C39 C16 73.0(10) . . . . ?
C36 C35 C39 C17 -154.7(9) . . . . ?
C39 C35 C36 C37 -166.0(9) . . . . ?
C13' C11' C7' C6' 89.7(8) . . . . ?
C13' C11' C7' C8' -87.8(8) . . . . ?
C12' C11' C7' C6' -39.4(10) . . . . ?
C12' C11' C7' C8' 143.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.382
_oxdiff_exptl_absorpt_empirical_full_min 0.353
####################################################################### 
# 
# 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_b-125-130-e-16-2
_database_code_depnum_ccdc_archive 'CCDC 2371301'
loop_
_audit_author_name
_audit_author_address
H
;jinan universty
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_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         'C28 H40 O6'
_chemical_formula_sum            'C28 H40 O6'
_chemical_formula_weight         472.60
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1174(11)
_cell_length_b                   13.2983(12)
_cell_length_c                   31.770(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5119.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2464
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      71.2720
_cell_measurement_theta_min      2.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.14
_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  0.1740
_diffrn_reflns_av_unetI/netI     0.1935
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            14775
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.899
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 104.00   1.00   10.00    --   41.11  38.00-120.00   25
  2  ω    109.00 173.00   1.00   15.00    --  106.95 125.00-120.00   64
  3  ω    124.00 169.00   1.00   15.00    --  106.95 125.00-180.00   45
  4  ω     92.00 119.00   1.00   15.00    --  106.95  45.00  30.00   27
  5  ω    129.00 155.00   1.00   15.00    --  106.95  45.00  30.00   26
  6  ω    107.00 178.00   1.00   15.00    --  106.95  77.00 120.00   71
  7  ω     46.00 118.00   1.00   15.00    --  106.95 -45.00 150.00   72
  8  ω      1.00  35.00   1.00   10.00    --   41.11 -99.00-150.00   34
  9  ω   -116.00 -12.00   1.00   10.00    --  -41.11 -77.00 -30.00  104
 10  ω    -66.00 -25.00   1.00   10.00    --  -40.98  38.00 120.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0635197000
_diffrn_orient_matrix_UB_12      0.0616074000
_diffrn_orient_matrix_UB_13      -0.0329747000
_diffrn_orient_matrix_UB_21      0.1086511000
_diffrn_orient_matrix_UB_22      -0.0494135000
_diffrn_orient_matrix_UB_23      0.0144259000
_diffrn_orient_matrix_UB_31      -0.0172412000
_diffrn_orient_matrix_UB_32      -0.0848462000
_diffrn_orient_matrix_UB_33      -0.0323848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.809
_reflns_Friedel_fraction_max     0.756
_reflns_number_gt                4498
_reflns_number_total             9055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      0.909
_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)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1'(H1'), C9(H9), C00V(H00V), C5'(H5'), C012(H012), C014(H014), C6'(H6'),
 C01F(H01K), C11(H11), C01U(H01Z)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00C), C10(H10A,H10B), C00Z(H00D,H00E), C2'(H2'A,H2'B), C9'(H9'A,
 H9'B), C3'(H3'A,H3'B), C01C(H01G,H01H), C01E(H01I,H01J), C01G(H01L,H01M),
 C7'(H7'A,H7'B), C01L(H01Q,H01R), C8'(H8'A,H8'B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C017(H017), C8(H8), C01T(H01Y)
2.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C019(H01D,H01E,H01F), C14'(H14A,H14B,H14C), C13'(H13A,
 H13B,H13C), C01K(H01N,H01O,H01P), C01M(H01S,H01T,H01U), C12'(H12A,H12B,H12C),
 C01P(H01V,H01W,H01X), C15'(H15A,H15B,H15C), C13(H13D,H13E,H13F), C12(H12D,H12E,
 H12F), C01W(H01,H,HA)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4), O005(H005), O2(H2), O007(H007), O00B(H00B)
;
_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
O001 O -0.9027(4) -0.6637(4) -0.33083(19) 0.0269(13) Uani 1 1 d . . . . .
O5 O -0.7339(4) -0.7616(5) -0.36265(18) 0.0289(13) Uani 1 1 d . . . . .
H5 H -0.780516 -0.749497 -0.344639 0.043 Uiso 1 1 calc R U . . .
O6 O -0.5594(5) -0.3410(4) -0.44943(17) 0.0255(12) Uani 1 1 d . . . . .
O4 O -0.3603(4) -0.8377(5) -0.37630(18) 0.0318(14) Uani 1 1 d . . . . .
H4 H -0.309681 -0.863787 -0.363108 0.048 Uiso 1 1 calc R U . . .
O005 O -0.6579(4) -0.2476(5) -0.38692(18) 0.0307(14) Uani 1 1 d . . . . .
H005 H -0.608380 -0.279786 -0.398249 0.046 Uiso 1 1 calc R U . . .
O2 O -0.5310(5) -0.8899(5) -0.24360(18) 0.0343(15) Uani 1 1 d . . . . .
H2 H -0.593031 -0.891749 -0.233288 0.052 Uiso 1 1 calc R U . . .
O007 O -0.7555(5) -0.1642(5) -0.24871(18) 0.0341(14) Uani 1 1 d . . . . .
H007 H -0.725987 -0.160848 -0.225518 0.051 Uiso 1 1 calc R U . . .
O008 O -0.6121(6) -0.1007(5) -0.1975(2) 0.0399(16) Uani 1 1 d . . . . .
O3 O -0.2575(5) -0.9197(5) -0.3141(2) 0.0393(16) Uani 1 1 d . . . . .
O1 O -0.7315(5) -0.8465(5) -0.2361(2) 0.0429(16) Uani 1 1 d . . . . .
O00B O -0.3810(5) -0.1352(5) -0.2884(2) 0.0414(17) Uani 1 1 d . . . . .
H00B H -0.339775 -0.149777 -0.307966 0.062 Uiso 1 1 calc R U . . .
O00C O -0.3282(5) -0.1826(5) -0.3640(2) 0.0468(18) Uani 1 1 d . . . . .
C1' C -0.5803(7) -0.6573(6) -0.4247(2) 0.0229(17) Uani 1 1 d . . . . .
H1' H -0.655513 -0.646676 -0.414355 0.028 Uiso 1 1 calc R U . . .
C00E C -0.7071(6) -0.2052(6) -0.3192(3) 0.0238(17) Uani 1 1 d . . . . .
C00F C -0.6233(7) -0.2153(6) -0.3486(3) 0.0246(17) Uani 1 1 d . . . . .
C4' C -0.5130(7) -0.4428(6) -0.4435(3) 0.0246(18) Uani 1 1 d . . . . .
C2 C -0.6379(7) -0.8219(6) -0.3004(2) 0.0257(18) Uani 1 1 d . . . . .
C6 C -0.5485(6) -0.7977(6) -0.3707(2) 0.0224(17) Uani 1 1 d . . . . .
C00J C -0.8740(7) -0.1616(6) -0.3630(3) 0.0275(18) Uani 1 1 d . . . . .
H00A H -0.913114 -0.200880 -0.384002 0.033 Uiso 1 1 calc R U . . .
H00C H -0.813406 -0.127706 -0.377003 0.033 Uiso 1 1 calc R U . . .
C00K C -0.5674(7) -0.1454(6) -0.2678(3) 0.032(2) Uani 1 1 d . . . . .
C5 C -0.4509(7) -0.8342(6) -0.3521(3) 0.0267(18) Uani 1 1 d . . . . .
C00M C -0.5126(7) -0.1918(6) -0.3404(3) 0.0281(19) Uani 1 1 d . . . . .
C00N C -0.4859(7) -0.1583(6) -0.2989(3) 0.0297(19) Uani 1 1 d . . . . .
C10 C -0.6300(7) -0.8446(6) -0.4407(3) 0.0258(18) Uani 1 1 d . . . . .
H10A H -0.705494 -0.824174 -0.435232 0.031 Uiso 1 1 calc R U . . .
H10B H -0.617239 -0.837245 -0.470647 0.031 Uiso 1 1 calc R U . . .
C00P C -0.8844(6) -0.5631(5) -0.3135(3) 0.0231(17) Uani 1 1 d . . . . .
C9 C -0.5522(7) -0.7703(5) -0.4173(2) 0.0225(17) Uani 1 1 d . . . . .
H9 H -0.477869 -0.781342 -0.428489 0.027 Uiso 1 1 calc R U . . .
C00R C -0.9650(6) -0.3852(6) -0.3332(3) 0.0247(18) Uani 1 1 d . . . . .
C00S C -0.6779(7) -0.1719(6) -0.2785(3) 0.0275(19) Uani 1 1 d . . . . .
C11' C -0.6213(7) -0.3364(6) -0.4900(3) 0.0301(19) Uani 1 1 d . . . . .
C1 C -0.6416(7) -0.7933(6) -0.3442(3) 0.0251(18) Uani 1 1 d . . . . .
C00V C -0.8448(7) -0.3468(6) -0.3386(3) 0.0261(18) Uani 1 1 d . . . . .
H00V H -0.825749 -0.356826 -0.368274 0.031 Uiso 1 1 calc R U . . .
C5' C -0.5949(6) -0.5054(5) -0.4686(3) 0.0217(17) Uani 1 1 d . . . . .
H5' H -0.663844 -0.498577 -0.452680 0.026 Uiso 1 1 calc R U . . .
C3 C -0.5380(7) -0.8600(6) -0.2847(3) 0.0280(19) Uani 1 1 d . . . . .
C4 C -0.4443(7) -0.8672(6) -0.3094(3) 0.0254(18) Uani 1 1 d . . . . .
C00Z C -0.7678(6) -0.5267(6) -0.3194(3) 0.0289(19) Uani 1 1 d . . . . .
H00D H -0.742686 -0.543014 -0.347605 0.035 Uiso 1 1 calc R U . . .
H00E H -0.719517 -0.559820 -0.299437 0.035 Uiso 1 1 calc R U . . .
C010 C -1.0103(7) -0.3584(6) -0.2896(3) 0.030(2) Uani 1 1 d . . . . .
H01A H -0.951809 -0.361464 -0.269235 0.046 Uiso 1 1 calc R U . . .
H01B H -1.067201 -0.405249 -0.281961 0.046 Uiso 1 1 calc R U . . .
H01C H -1.040399 -0.291597 -0.290161 0.046 Uiso 1 1 calc R U . . .
C011 C -1.0124(6) -0.6678(6) -0.3514(3) 0.0273(19) Uani 1 1 d . . . . .
C012 C -0.9581(6) -0.4984(5) -0.3410(3) 0.0211(17) Uani 1 1 d . . . . .
H012 H -0.923843 -0.503260 -0.368839 0.025 Uiso 1 1 calc R U . . .
C2' C -0.5027(7) -0.5928(6) -0.3966(3) 0.031(2) Uani 1 1 d . . . . .
H2'A H -0.511901 -0.614347 -0.367660 0.038 Uiso 1 1 calc R U . . .
H2'B H -0.427051 -0.607111 -0.404594 0.038 Uiso 1 1 calc R U . . .
C014 C -1.0616(6) -0.5618(6) -0.3452(3) 0.0265(18) Uani 1 1 d . . . . .
H014 H -1.100851 -0.560533 -0.318253 0.032 Uiso 1 1 calc R U . . .
C9' C -0.6791(7) -0.6550(7) -0.4976(3) 0.036(2) Uani 1 1 d . . . . .
H9'A H -0.744694 -0.647769 -0.480373 0.043 Uiso 1 1 calc R U . . .
H9'B H -0.670687 -0.725843 -0.504069 0.043 Uiso 1 1 calc R U . . .
C7 C -0.7334(8) -0.8193(7) -0.2738(3) 0.035(2) Uani 1 1 d . . . . .
H7 H -0.799634 -0.796423 -0.285061 0.042 Uiso 1 1 calc R U . . .
C017 C -0.5424(8) -0.1117(6) -0.2257(3) 0.035(2) Uani 1 1 d . . . . .
H017 H -0.469245 -0.097247 -0.219299 0.042 Uiso 1 1 calc R U . . .
C6' C -0.6153(7) -0.4438(6) -0.5078(3) 0.0288(19) Uani 1 1 d . . . . .
H6' H -0.549580 -0.448542 -0.525643 0.035 Uiso 1 1 calc R U . . .
C019 C -0.9094(7) -0.5708(7) -0.2657(3) 0.031(2) Uani 1 1 d . . . . .
H01D H -0.987313 -0.579342 -0.261606 0.047 Uiso 1 1 calc R U . . .
H01E H -0.885433 -0.510480 -0.251905 0.047 Uiso 1 1 calc R U . . .
H01F H -0.870869 -0.627496 -0.254117 0.047 Uiso 1 1 calc R U . . .
C3' C -0.5197(8) -0.4797(6) -0.3984(3) 0.030(2) Uani 1 1 d . . . . .
H3'A H -0.591246 -0.462914 -0.386691 0.036 Uiso 1 1 calc R U . . .
H3'B H -0.463573 -0.446558 -0.381612 0.036 Uiso 1 1 calc R U . . .
C8 C -0.3450(7) -0.9106(7) -0.2932(3) 0.032(2) Uani 1 1 d . . . . .
H8 H -0.345222 -0.933444 -0.265528 0.039 Uiso 1 1 calc R U . . .
C01C C -1.1548(7) -0.4052(6) -0.3687(4) 0.039(2) Uani 1 1 d . . . . .
H01G H -1.202215 -0.375620 -0.389952 0.047 Uiso 1 1 calc R U . . .
H01H H -1.191640 -0.399063 -0.341729 0.047 Uiso 1 1 calc R U . . .
C14' C -0.3940(7) -0.4380(7) -0.4594(3) 0.035(2) Uani 1 1 d . . . . .
H14A H -0.393680 -0.436508 -0.489563 0.052 Uiso 1 1 calc R U . . .
H14B H -0.354384 -0.496211 -0.449743 0.052 Uiso 1 1 calc R U . . .
H14C H -0.359073 -0.378429 -0.448702 0.052 Uiso 1 1 calc R U . . .
C01E C -1.1370(7) -0.5176(7) -0.3788(3) 0.036(2) Uani 1 1 d . . . . .
H01I H -1.207269 -0.552653 -0.378940 0.043 Uiso 1 1 calc R U . . .
H01J H -1.103576 -0.524948 -0.406414 0.043 Uiso 1 1 calc R U . . .
C01F C -0.8269(7) -0.2333(6) -0.3293(3) 0.0269(19) Uani 1 1 d . . . . .
H01K H -0.868811 -0.219391 -0.303554 0.032 Uiso 1 1 calc R U . . .
C01G C -1.0448(7) -0.3469(6) -0.3673(3) 0.0305(19) Uani 1 1 d . . . . .
H01L H -1.009034 -0.352062 -0.394490 0.037 Uiso 1 1 calc R U . . .
H01M H -1.060232 -0.276413 -0.362120 0.037 Uiso 1 1 calc R U . . .
C13' C -0.5641(9) -0.2586(7) -0.5179(3) 0.047(3) Uani 1 1 d . . . . .
H13A H -0.572870 -0.192977 -0.505788 0.070 Uiso 1 1 calc R U . . .
H13B H -0.596455 -0.259724 -0.545453 0.070 Uiso 1 1 calc R U . . .
H13C H -0.486946 -0.274395 -0.519908 0.070 Uiso 1 1 calc R U . . .
C11 C -0.6196(8) -0.9545(7) -0.4298(3) 0.043(2) Uani 1 1 d . . . . .
H11 H -0.630539 -0.962181 -0.399407 0.052 Uiso 1 1 calc R U . . .
C7' C -0.7132(8) -0.4849(6) -0.5326(3) 0.036(2) Uani 1 1 d . . . . .
H7'A H -0.781123 -0.473016 -0.517233 0.043 Uiso 1 1 calc R U . . .
H7'B H -0.718369 -0.451128 -0.559585 0.043 Uiso 1 1 calc R U . . .
C01K C -1.0820(7) -0.7482(7) -0.3305(3) 0.037(2) Uani 1 1 d . . . . .
H01N H -1.051137 -0.813190 -0.336422 0.056 Uiso 1 1 calc R U . . .
H01O H -1.155938 -0.745033 -0.341237 0.056 Uiso 1 1 calc R U . . .
H01P H -1.082907 -0.737370 -0.300633 0.056 Uiso 1 1 calc R U . . .
C01L C -0.7635(7) -0.4124(6) -0.3128(3) 0.029(2) Uani 1 1 d . . . . .
H01Q H -0.689136 -0.389943 -0.319064 0.035 Uiso 1 1 calc R U . . .
H01R H -0.776519 -0.399164 -0.283144 0.035 Uiso 1 1 calc R U . . .
C01M C -0.9917(8) -0.6952(7) -0.3981(3) 0.038(2) Uani 1 1 d . . . . .
H01S H -0.955588 -0.640053 -0.411888 0.057 Uiso 1 1 calc R U . . .
H01T H -1.060867 -0.708566 -0.411665 0.057 Uiso 1 1 calc R U . . .
H01U H -0.945703 -0.753854 -0.399577 0.057 Uiso 1 1 calc R U . . .
C12' C -0.7372(7) -0.3035(8) -0.4796(3) 0.043(3) Uani 1 1 d . . . . .
H12A H -0.773015 -0.354865 -0.463341 0.065 Uiso 1 1 calc R U . . .
H12B H -0.777582 -0.292458 -0.505167 0.065 Uiso 1 1 calc R U . . .
H12C H -0.734736 -0.242259 -0.463619 0.065 Uiso 1 1 calc R U . . .
C10' C -0.5783(7) -0.6207(6) -0.4716(3) 0.0245(18) Uani 1 1 d . . . . .
C01P C -0.8894(8) -0.0023(7) -0.3197(3) 0.037(2) Uani 1 1 d . . . . .
H01V H -0.842410 0.034687 -0.338474 0.056 Uiso 1 1 calc R U . . .
H01W H -0.845139 -0.034842 -0.298640 0.056 Uiso 1 1 calc R U . . .
H01X H -0.940162 0.043014 -0.306340 0.056 Uiso 1 1 calc R U . . .
C15' C -0.4730(8) -0.6529(6) -0.4946(3) 0.036(2) Uani 1 1 d . . . . .
H15A H -0.466320 -0.615583 -0.520387 0.053 Uiso 1 1 calc R U . . .
H15B H -0.476720 -0.723441 -0.500872 0.053 Uiso 1 1 calc R U . . .
H15C H -0.410136 -0.639812 -0.477111 0.053 Uiso 1 1 calc R U . . .
C13 C -0.5095(8) -0.9994(8) -0.4412(4) 0.051(3) Uani 1 1 d . . . . .
H13D H -0.496375 -0.990377 -0.470780 0.076 Uiso 1 1 calc R U . . .
H13E H -0.509703 -1.069880 -0.434702 0.076 Uiso 1 1 calc R U . . .
H13F H -0.452345 -0.966543 -0.425467 0.076 Uiso 1 1 calc R U . . .
C8' C -0.6969(9) -0.5969(7) -0.5392(3) 0.045(3) Uani 1 1 d . . . . .
H8'A H -0.633478 -0.607285 -0.557341 0.053 Uiso 1 1 calc R U . . .
H8'B H -0.761111 -0.624030 -0.553478 0.053 Uiso 1 1 calc R U . . .
C01T C -0.4255(7) -0.2028(7) -0.3710(3) 0.041(2) Uani 1 1 d . . . . .
H01Y H -0.444028 -0.226539 -0.397655 0.049 Uiso 1 1 calc R U . . .
C01U C -0.9537(9) -0.0816(7) -0.3446(3) 0.044(2) Uani 1 1 d . . . . .
H01Z H -1.004375 -0.115491 -0.325165 0.053 Uiso 1 1 calc R U . . .
C12 C -0.7109(9) -1.0131(8) -0.4527(4) 0.059(3) Uani 1 1 d . . . . .
H12D H -0.781649 -0.986461 -0.444877 0.088 Uiso 1 1 calc R U . . .
H12E H -0.707096 -1.082805 -0.444884 0.088 Uiso 1 1 calc R U . . .
H12F H -0.701079 -1.006802 -0.482533 0.088 Uiso 1 1 calc R U . . .
C01W C -1.0229(10) -0.0323(8) -0.3798(4) 0.057(3) Uani 1 1 d . . . . .
H01 H -1.074186 0.014307 -0.367546 0.086 Uiso 1 1 calc R U . . .
H H -1.062573 -0.083365 -0.394819 0.086 Uiso 1 1 calc R U . . .
HA H -0.974836 0.002752 -0.398780 0.086 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
O001 C00P 1.463(9) . ?
O001 C011 1.482(9) . ?
O5 H5 0.8200 . ?
O5 C1 1.332(10) . ?
O6 C4' 1.477(9) . ?
O6 C11' 1.493(10) . ?
O4 H4 0.8200 . ?
O4 C5 1.342(10) . ?
O005 H005 0.8200 . ?
O005 C00F 1.358(9) . ?
O2 H2 0.8200 . ?
O2 C3 1.368(10) . ?
O007 H007 0.8200 . ?
O007 C00S 1.339(10) . ?
O008 C017 1.239(11) . ?
O3 C8 1.256(11) . ?
O1 C7 1.251(11) . ?
O00B H00B 0.8200 . ?
O00B C00N 1.349(10) . ?
O00C C01T 1.229(11) . ?
C1' H1' 0.9800 . ?
C1' C9 1.560(10) . ?
C1' C2' 1.555(11) . ?
C1' C10' 1.567(11) . ?
C00E C00F 1.384(11) . ?
C00E C00S 1.413(11) . ?
C00E C01F 1.533(11) . ?
C00F C00M 1.402(11) . ?
C4' C5' 1.521(10) . ?
C4' C3' 1.517(12) . ?
C4' C14' 1.529(11) . ?
C2 C1 1.443(11) . ?
C2 C3 1.404(11) . ?
C2 C7 1.433(12) . ?
C6 C5 1.408(11) . ?
C6 C9 1.524(11) . ?
C6 C1 1.410(12) . ?
C00J H00A 0.9700 . ?
C00J H00C 0.9700 . ?
C00J C01F 1.544(11) . ?
C00J C01U 1.552(12) . ?
C00K C00N 1.409(13) . ?
C00K C00S 1.425(12) . ?
C00K C017 1.442(12) . ?
C5 C4 1.427(11) . ?
C00M C00N 1.429(12) . ?
C00M C01T 1.444(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.553(11) . ?
C10 C11 1.507(12) . ?
C00P C00Z 1.505(11) . ?
C00P C012 1.516(11) . ?
C00P C019 1.551(11) . ?
C9 H9 0.9800 . ?
C00R C00V 1.552(11) . ?
C00R C010 1.534(11) . ?
C00R C012 1.528(10) . ?
C00R C01G 1.538(11) . ?
C11' C6' 1.538(11) . ?
C11' C13' 1.527(12) . ?
C11' C12' 1.508(13) . ?
C00V H00V 0.9800 . ?
C00V C01F 1.553(11) . ?
C00V C01L 1.551(11) . ?
C5' H5' 0.9800 . ?
C5' C6' 1.511(11) . ?
C5' C10' 1.549(10) . ?
C3 C4 1.384(12) . ?
C4 C8 1.430(12) . ?
C00Z H00D 0.9700 . ?
C00Z H00E 0.9700 . ?
C00Z C01L 1.536(10) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 C014 1.543(10) . ?
C011 C01K 1.514(11) . ?
C011 C01M 1.548(12) . ?
C012 H012 0.9800 . ?
C012 C014 1.517(10) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C3' 1.518(10) . ?
C014 H014 0.9800 . ?
C014 C01E 1.525(12) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C10' 1.543(11) . ?
C9' C8' 1.547(13) . ?
C7 H7 0.9300 . ?
C017 H017 0.9300 . ?
C6' H6' 0.9800 . ?
C6' C7' 1.526(12) . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C8 H8 0.9300 . ?
C01C H01G 0.9700 . ?
C01C H01H 0.9700 . ?
C01C C01E 1.545(12) . ?
C01C C01G 1.542(11) . ?
C14' H14A 0.9600 . ?
C14' H14B 0.9600 . ?
C14' H14C 0.9600 . ?
C01E H01I 0.9700 . ?
C01E H01J 0.9700 . ?
C01F H01K 0.9800 . ?
C01G H01L 0.9700 . ?
C01G H01M 0.9700 . ?
C13' H13A 0.9600 . ?
C13' H13B 0.9600 . ?
C13' H13C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C13 1.506(13) . ?
C11 C12 1.536(14) . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C7' C8' 1.516(12) . ?
C01K H01N 0.9600 . ?
C01K H01O 0.9600 . ?
C01K H01P 0.9600 . ?
C01L H01Q 0.9700 . ?
C01L H01R 0.9700 . ?
C01M H01S 0.9600 . ?
C01M H01T 0.9600 . ?
C01M H01U 0.9600 . ?
C12' H12A 0.9600 . ?
C12' H12B 0.9600 . ?
C12' H12C 0.9600 . ?
C10' C15' 1.531(12) . ?
C01P H01V 0.9600 . ?
C01P H01W 0.9600 . ?
C01P H01X 0.9600 . ?
C01P C01U 1.531(12) . ?
C15' H15A 0.9600 . ?
C15' H15B 0.9600 . ?
C15' H15C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C01T H01Y 0.9300 . ?
C01U H01Z 0.9800 . ?
C01U C01W 1.543(14) . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C01W H01 0.9600 . ?
C01W H 0.9600 . ?
C01W HA 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
C00P O001 C011 109.6(6) . . ?
C1 O5 H5 109.5 . . ?
C4' O6 C11' 109.8(6) . . ?
C5 O4 H4 109.5 . . ?
C00F O005 H005 109.5 . . ?
C3 O2 H2 109.5 . . ?
C00S O007 H007 109.5 . . ?
C00N O00B H00B 109.5 . . ?
C9 C1' H1' 106.8 . . ?
C9 C1' C10' 116.1(7) . . ?
C2' C1' H1' 106.8 . . ?
C2' C1' C9 108.2(6) . . ?
C2' C1' C10' 111.5(6) . . ?
C10' C1' H1' 106.8 . . ?
C00F C00E C00S 117.6(7) . . ?
C00F C00E C01F 122.1(7) . . ?
C00S C00E C01F 120.3(7) . . ?
O005 C00F C00E 114.1(7) . . ?
O005 C00F C00M 122.1(7) . . ?
C00E C00F C00M 123.8(8) . . ?
O6 C4' C5' 100.7(6) . . ?
O6 C4' C3' 113.4(7) . . ?
O6 C4' C14' 106.2(7) . . ?
C5' C4' C14' 117.8(7) . . ?
C3' C4' C5' 106.4(7) . . ?
C3' C4' C14' 112.0(7) . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 C7 119.8(7) . . ?
C7 C2 C1 122.5(8) . . ?
C5 C6 C9 121.1(7) . . ?
C5 C6 C1 115.8(7) . . ?
C1 C6 C9 123.1(7) . . ?
H00A C00J H00C 107.8 . . ?
C01F C00J H00A 109.0 . . ?
C01F C00J H00C 109.0 . . ?
C01F C00J C01U 113.1(7) . . ?
C01U C00J H00A 109.0 . . ?
C01U C00J H00C 109.0 . . ?
C00N C00K C00S 117.4(8) . . ?
C00N C00K C017 122.8(8) . . ?
C00S C00K C017 119.8(9) . . ?
O4 C5 C6 117.2(7) . . ?
O4 C5 C4 119.2(8) . . ?
C6 C5 C4 123.5(8) . . ?
C00F C00M C00N 117.2(8) . . ?
C00F C00M C01T 123.6(8) . . ?
C00N C00M C01T 119.2(8) . . ?
O00B C00N C00K 117.4(8) . . ?
O00B C00N C00M 120.8(8) . . ?
C00K C00N C00M 121.8(7) . . ?
H10A C10 H10B 107.3 . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C11 C10 C9 117.2(7) . . ?
O001 C00P C00Z 112.9(7) . . ?
O001 C00P C012 102.3(6) . . ?
O001 C00P C019 106.1(6) . . ?
C00Z C00P C012 107.3(7) . . ?
C00Z C00P C019 109.1(7) . . ?
C012 C00P C019 119.1(7) . . ?
C1' C9 H9 106.8 . . ?
C6 C9 C1' 112.6(6) . . ?
C6 C9 C10 109.3(6) . . ?
C6 C9 H9 106.8 . . ?
C10 C9 C1' 114.1(7) . . ?
C10 C9 H9 106.8 . . ?
C010 C00R C00V 111.0(7) . . ?
C010 C00R C01G 109.5(7) . . ?
C012 C00R C00V 104.8(6) . . ?
C012 C00R C010 113.3(7) . . ?
C012 C00R C01G 104.3(7) . . ?
C01G C00R C00V 113.8(7) . . ?
O007 C00S C00E 119.7(7) . . ?
O007 C00S C00K 118.1(8) . . ?
C00E C00S C00K 122.2(8) . . ?
O6 C11' C6' 104.7(6) . . ?
O6 C11' C13' 107.5(7) . . ?
O6 C11' C12' 106.9(7) . . ?
C13' C11' C6' 113.3(8) . . ?
C12' C11' C6' 113.2(8) . . ?
C12' C11' C13' 110.7(8) . . ?
O5 C1 C2 122.3(7) . . ?
O5 C1 C6 115.0(7) . . ?
C6 C1 C2 122.7(7) . . ?
C00R C00V H00V 106.4 . . ?
C00R C00V C01F 115.5(7) . . ?
C01F C00V H00V 106.4 . . ?
C01L C00V C00R 110.6(6) . . ?
C01L C00V H00V 106.4 . . ?
C01L C00V C01F 110.9(7) . . ?
C4' C5' H5' 103.6 . . ?
C4' C5' C10' 119.3(7) . . ?
C6' C5' C4' 104.0(6) . . ?
C6' C5' H5' 103.6 . . ?
C6' C5' C10' 120.4(7) . . ?
C10' C5' H5' 103.6 . . ?
O2 C3 C2 119.8(8) . . ?
O2 C3 C4 118.1(8) . . ?
C4 C3 C2 122.1(7) . . ?
C5 C4 C8 120.9(8) . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 C8 120.9(8) . . ?
C00P C00Z H00D 109.8 . . ?
C00P C00Z H00E 109.8 . . ?
C00P C00Z C01L 109.5(7) . . ?
H00D C00Z H00E 108.2 . . ?
C01L C00Z H00D 109.8 . . ?
C01L C00Z H00E 109.8 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O001 C011 C014 104.9(6) . . ?
O001 C011 C01K 109.5(7) . . ?
O001 C011 C01M 106.5(7) . . ?
C014 C011 C01M 113.5(7) . . ?
C01K C011 C014 112.0(7) . . ?
C01K C011 C01M 110.1(7) . . ?
C00P C012 C00R 119.9(7) . . ?
C00P C012 H012 103.5 . . ?
C00P C012 C014 102.9(6) . . ?
C00R C012 H012 103.5 . . ?
C014 C012 C00R 121.1(7) . . ?
C014 C012 H012 103.5 . . ?
C1' C2' H2'A 108.2 . . ?
C1' C2' H2'B 108.2 . . ?
H2'A C2' H2'B 107.4 . . ?
C3' C2' C1' 116.3(7) . . ?
C3' C2' H2'A 108.2 . . ?
C3' C2' H2'B 108.2 . . ?
C011 C014 H014 108.3 . . ?
C012 C014 C011 101.5(6) . . ?
C012 C014 H014 108.3 . . ?
C012 C014 C01E 110.1(7) . . ?
C01E C014 C011 119.7(7) . . ?
C01E C014 H014 108.3 . . ?
H9'A C9' H9'B 107.5 . . ?
C10' C9' H9'A 108.6 . . ?
C10' C9' H9'B 108.6 . . ?
C10' C9' C8' 114.9(7) . . ?
C8' C9' H9'A 108.6 . . ?
C8' C9' H9'B 108.6 . . ?
O1 C7 C2 122.8(9) . . ?
O1 C7 H7 118.6 . . ?
C2 C7 H7 118.6 . . ?
O008 C017 C00K 124.3(9) . . ?
O008 C017 H017 117.9 . . ?
C00K C017 H017 117.9 . . ?
C11' C6' H6' 108.1 . . ?
C5' C6' C11' 102.1(7) . . ?
C5' C6' H6' 108.1 . . ?
C5' C6' C7' 111.0(7) . . ?
C7' C6' C11' 119.1(8) . . ?
C7' C6' H6' 108.1 . . ?
C00P C019 H01D 109.5 . . ?
C00P C019 H01E 109.5 . . ?
C00P C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C4' C3' C2' 110.4(7) . . ?
C4' C3' H3'A 109.6 . . ?
C4' C3' H3'B 109.6 . . ?
C2' C3' H3'A 109.6 . . ?
C2' C3' H3'B 109.6 . . ?
H3'A C3' H3'B 108.1 . . ?
O3 C8 C4 124.0(8) . . ?
O3 C8 H8 118.0 . . ?
C4 C8 H8 118.0 . . ?
H01G C01C H01H 107.9 . . ?
C01E C01C H01G 109.2 . . ?
C01E C01C H01H 109.2 . . ?
C01G C01C H01G 109.2 . . ?
C01G C01C H01H 109.2 . . ?
C01G C01C C01E 111.9(7) . . ?
C4' C14' H14A 109.5 . . ?
C4' C14' H14B 109.5 . . ?
C4' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C014 C01E C01C 108.1(8) . . ?
C014 C01E H01I 110.1 . . ?
C014 C01E H01J 110.1 . . ?
C01C C01E H01I 110.1 . . ?
C01C C01E H01J 110.1 . . ?
H01I C01E H01J 108.4 . . ?
C00E C01F C00J 110.1(7) . . ?
C00E C01F C00V 114.2(7) . . ?
C00E C01F H01K 105.7 . . ?
C00J C01F C00V 114.6(7) . . ?
C00J C01F H01K 105.7 . . ?
C00V C01F H01K 105.7 . . ?
C00R C01G C01C 113.5(7) . . ?
C00R C01G H01L 108.9 . . ?
C00R C01G H01M 108.9 . . ?
C01C C01G H01L 108.9 . . ?
C01C C01G H01M 108.9 . . ?
H01L C01G H01M 107.7 . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C10 C11 H11 108.4 . . ?
C10 C11 C12 108.9(8) . . ?
C13 C11 C10 113.8(9) . . ?
C13 C11 H11 108.4 . . ?
C13 C11 C12 108.8(8) . . ?
C12 C11 H11 108.4 . . ?
C6' C7' H7'A 109.9 . . ?
C6' C7' H7'B 109.9 . . ?
H7'A C7' H7'B 108.3 . . ?
C8' C7' C6' 108.8(8) . . ?
C8' C7' H7'A 109.9 . . ?
C8' C7' H7'B 109.9 . . ?
C011 C01K H01N 109.5 . . ?
C011 C01K H01O 109.5 . . ?
C011 C01K H01P 109.5 . . ?
H01N C01K H01O 109.5 . . ?
H01N C01K H01P 109.5 . . ?
H01O C01K H01P 109.5 . . ?
C00V C01L H01Q 107.9 . . ?
C00V C01L H01R 107.9 . . ?
C00Z C01L C00V 117.5(7) . . ?
C00Z C01L H01Q 107.9 . . ?
C00Z C01L H01R 107.9 . . ?
H01Q C01L H01R 107.2 . . ?
C011 C01M H01S 109.5 . . ?
C011 C01M H01T 109.5 . . ?
C011 C01M H01U 109.5 . . ?
H01S C01M H01T 109.5 . . ?
H01S C01M H01U 109.5 . . ?
H01T C01M H01U 109.5 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C5' C10' C1' 104.3(6) . . ?
C9' C10' C1' 113.9(7) . . ?
C9' C10' C5' 102.9(7) . . ?
C15' C10' C1' 112.3(7) . . ?
C15' C10' C5' 114.5(7) . . ?
C15' C10' C9' 108.7(7) . . ?
H01V C01P H01W 109.5 . . ?
H01V C01P H01X 109.5 . . ?
H01W C01P H01X 109.5 . . ?
C01U C01P H01V 109.5 . . ?
C01U C01P H01W 109.5 . . ?
C01U C01P H01X 109.5 . . ?
C10' C15' H15A 109.5 . . ?
C10' C15' H15B 109.5 . . ?
C10' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C11 C13 H13D 109.5 . . ?
C11 C13 H13E 109.5 . . ?
C11 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C9' C8' H8'A 109.0 . . ?
C9' C8' H8'B 109.0 . . ?
C7' C8' C9' 112.9(8) . . ?
C7' C8' H8'A 109.0 . . ?
C7' C8' H8'B 109.0 . . ?
H8'A C8' H8'B 107.8 . . ?
O00C C01T C00M 123.8(10) . . ?
O00C C01T H01Y 118.1 . . ?
C00M C01T H01Y 118.1 . . ?
C00J C01U H01Z 108.1 . . ?
C01P C01U C00J 110.5(8) . . ?
C01P C01U H01Z 108.1 . . ?
C01P C01U C01W 111.0(8) . . ?
C01W C01U C00J 110.8(8) . . ?
C01W C01U H01Z 108.1 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C01U C01W H01 109.5 . . ?
C01U C01W H 109.5 . . ?
C01U C01W HA 109.5 . . ?
H01 C01W H 109.5 . . ?
H01 C01W HA 109.5 . . ?
H C01W HA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00P C00Z C01L 163.4(7) . . . . ?
O001 C00P C012 C00R 179.4(7) . . . . ?
O001 C00P C012 C014 41.4(8) . . . . ?
O001 C011 C014 C012 25.8(8) . . . . ?
O001 C011 C014 C01E 147.1(7) . . . . ?
O6 C4' C5' C6' 42.0(8) . . . . ?
O6 C4' C5' C10' 179.5(7) . . . . ?
O6 C4' C3' C2' 163.5(7) . . . . ?
O6 C11' C6' C5' 23.1(9) . . . . ?
O6 C11' C6' C7' 145.7(7) . . . . ?
O4 C5 C4 C3 178.1(7) . . . . ?
O4 C5 C4 C8 -4.7(12) . . . . ?
O005 C00F C00M C00N 179.8(7) . . . . ?
O005 C00F C00M C01T -2.2(13) . . . . ?
O2 C3 C4 C5 -178.8(7) . . . . ?
O2 C3 C4 C8 3.9(12) . . . . ?
C1' C2' C3' C4' -54.6(11) . . . . ?
C00E C00F C00M C00N 1.8(12) . . . . ?
C00E C00F C00M C01T 179.8(8) . . . . ?
C00F C00E C00S O007 -177.8(7) . . . . ?
C00F C00E C00S C00K 2.5(12) . . . . ?
C00F C00E C01F C00J -66.5(10) . . . . ?
C00F C00E C01F C00V 64.1(11) . . . . ?
C00F C00M C00N O00B 179.3(8) . . . . ?
C00F C00M C00N C00K -2.4(12) . . . . ?
C00F C00M C01T O00C -179.8(9) . . . . ?
C4' O6 C11' C6' 2.9(9) . . . . ?
C4' O6 C11' C13' -117.8(7) . . . . ?
C4' O6 C11' C12' 123.2(7) . . . . ?
C4' C5' C6' C11' -40.6(8) . . . . ?
C4' C5' C6' C7' -168.5(7) . . . . ?
C4' C5' C10' C1' 58.8(9) . . . . ?
C4' C5' C10' C9' 177.9(7) . . . . ?
C4' C5' C10' C15' -64.4(10) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C2 C3 C4 C8 -177.0(8) . . . . ?
C6 C5 C4 C3 -2.1(12) . . . . ?
C6 C5 C4 C8 175.2(8) . . . . ?
C5 C6 C9 C1' -118.7(8) . . . . ?
C5 C6 C9 C10 113.4(8) . . . . ?
C5 C6 C1 O5 -178.0(7) . . . . ?
C5 C6 C1 C2 1.3(12) . . . . ?
C5 C4 C8 O3 2.4(13) . . . . ?
C00N C00K C00S O007 177.2(8) . . . . ?
C00N C00K C00S C00E -3.1(13) . . . . ?
C00N C00K C017 O008 -179.2(9) . . . . ?
C00N C00M C01T O00C -1.8(14) . . . . ?
C00P O001 C011 C014 -0.3(9) . . . . ?
C00P O001 C011 C01K -120.7(7) . . . . ?
C00P O001 C011 C01M 120.3(7) . . . . ?
C00P C00Z C01L C00V -53.0(11) . . . . ?
C00P C012 C014 C011 -41.3(8) . . . . ?
C00P C012 C014 C01E -169.1(7) . . . . ?
C9 C1' C2' C3' -178.2(8) . . . . ?
C9 C1' C10' C5' -173.5(7) . . . . ?
C9 C1' C10' C9' 75.2(9) . . . . ?
C9 C1' C10' C15' -48.9(10) . . . . ?
C9 C6 C5 O4 4.1(11) . . . . ?
C9 C6 C5 C4 -175.8(7) . . . . ?
C9 C6 C1 O5 -1.0(11) . . . . ?
C9 C6 C1 C2 178.3(7) . . . . ?
C9 C10 C11 C13 -64.2(11) . . . . ?
C9 C10 C11 C12 174.2(8) . . . . ?
C00R C00V C01F C00E 159.1(7) . . . . ?
C00R C00V C01F C00J -72.6(10) . . . . ?
C00R C00V C01L C00Z 52.5(11) . . . . ?
C00R C012 C014 C011 -178.6(8) . . . . ?
C00R C012 C014 C01E 53.6(10) . . . . ?
C00S C00E C00F O005 180.0(7) . . . . ?
C00S C00E C00F C00M -1.9(12) . . . . ?
C00S C00E C01F C00J 116.5(8) . . . . ?
C00S C00E C01F C00V -113.0(9) . . . . ?
C00S C00K C00N O00B -178.6(8) . . . . ?
C00S C00K C00N C00M 3.1(13) . . . . ?
C00S C00K C017 O008 -2.3(14) . . . . ?
C11' O6 C4' C5' -27.4(8) . . . . ?
C11' O6 C4' C3' -140.7(7) . . . . ?
C11' O6 C4' C14' 95.9(7) . . . . ?
C11' C6' C7' C8' -169.1(8) . . . . ?
C1 C2 C3 O2 -178.7(8) . . . . ?
C1 C2 C3 C4 2.2(12) . . . . ?
C1 C2 C7 O1 178.1(9) . . . . ?
C1 C6 C5 O4 -178.9(7) . . . . ?
C1 C6 C5 C4 1.3(12) . . . . ?
C1 C6 C9 C1' 64.4(10) . . . . ?
C1 C6 C9 C10 -63.5(10) . . . . ?
C00V C00R C012 C00P 59.2(9) . . . . ?
C00V C00R C012 C014 -170.5(7) . . . . ?
C00V C00R C01G C01C 165.3(7) . . . . ?
C5' C4' C3' C2' 53.6(9) . . . . ?
C5' C6' C7' C8' -51.1(11) . . . . ?
C3 C2 C1 O5 176.3(7) . . . . ?
C3 C2 C1 C6 -3.1(12) . . . . ?
C3 C2 C7 O1 2.6(14) . . . . ?
C3 C4 C8 O3 179.7(8) . . . . ?
C00Z C00P C012 C00R -61.5(10) . . . . ?
C00Z C00P C012 C014 160.5(7) . . . . ?
C010 C00R C00V C01F -53.4(9) . . . . ?
C010 C00R C00V C01L 73.6(9) . . . . ?
C010 C00R C012 C00P -62.0(10) . . . . ?
C010 C00R C012 C014 68.3(10) . . . . ?
C010 C00R C01G C01C -69.8(9) . . . . ?
C011 O001 C00P C00Z -140.4(7) . . . . ?
C011 O001 C00P C012 -25.3(8) . . . . ?
C011 O001 C00P C019 100.2(7) . . . . ?
C011 C014 C01E C01C -169.1(7) . . . . ?
C012 C00P C00Z C01L 51.4(9) . . . . ?
C012 C00R C00V C01F -176.0(7) . . . . ?
C012 C00R C00V C01L -49.0(9) . . . . ?
C012 C00R C01G C01C 51.7(9) . . . . ?
C012 C014 C01E C01C -52.1(10) . . . . ?
C2' C1' C9 C6 49.9(9) . . . . ?
C2' C1' C9 C10 175.2(7) . . . . ?
C2' C1' C10' C5' -48.9(8) . . . . ?
C2' C1' C10' C9' -160.2(7) . . . . ?
C2' C1' C10' C15' 75.6(8) . . . . ?
C7 C2 C1 O5 0.7(13) . . . . ?
C7 C2 C1 C6 -178.6(8) . . . . ?
C7 C2 C3 O2 -3.0(12) . . . . ?
C7 C2 C3 C4 177.9(8) . . . . ?
C017 C00K C00N O00B -1.7(13) . . . . ?
C017 C00K C00N C00M 180.0(8) . . . . ?
C017 C00K C00S O007 0.2(12) . . . . ?
C017 C00K C00S C00E 179.9(8) . . . . ?
C6' C5' C10' C1' -170.6(7) . . . . ?
C6' C5' C10' C9' -51.5(10) . . . . ?
C6' C5' C10' C15' 66.2(10) . . . . ?
C6' C7' C8' C9' 55.2(12) . . . . ?
C019 C00P C00Z C01L -78.9(9) . . . . ?
C019 C00P C012 C00R 62.9(10) . . . . ?
C019 C00P C012 C014 -75.1(8) . . . . ?
C3' C4' C5' C6' 160.5(7) . . . . ?
C3' C4' C5' C10' -62.0(9) . . . . ?
C14' C4' C5' C6' -72.9(9) . . . . ?
C14' C4' C5' C10' 64.6(10) . . . . ?
C14' C4' C3' C2' -76.3(9) . . . . ?
C01E C01C C01G C00R -61.2(11) . . . . ?
C01F C00E C00F O005 2.8(11) . . . . ?
C01F C00E C00F C00M -179.0(8) . . . . ?
C01F C00E C00S O007 -0.6(12) . . . . ?
C01F C00E C00S C00K 179.7(8) . . . . ?
C01F C00J C01U C01P 72.5(10) . . . . ?
C01F C00J C01U C01W -164.0(8) . . . . ?
C01F C00V C01L C00Z -178.0(8) . . . . ?
C01G C00R C00V C01F 70.7(9) . . . . ?
C01G C00R C00V C01L -162.3(7) . . . . ?
C01G C00R C012 C00P 179.0(7) . . . . ?
C01G C00R C012 C014 -50.7(10) . . . . ?
C01G C01C C01E C014 58.5(11) . . . . ?
C13' C11' C6' C5' 140.0(7) . . . . ?
C13' C11' C6' C7' -97.4(10) . . . . ?
C11 C10 C9 C1' -170.7(8) . . . . ?
C11 C10 C9 C6 -43.7(10) . . . . ?
C01K C011 C014 C012 144.4(7) . . . . ?
C01K C011 C014 C01E -94.2(10) . . . . ?
C01L C00V C01F C00E 32.3(10) . . . . ?
C01L C00V C01F C00J 160.6(7) . . . . ?
C01M C011 C014 C012 -90.1(8) . . . . ?
C01M C011 C014 C01E 31.3(10) . . . . ?
C12' C11' C6' C5' -92.9(9) . . . . ?
C12' C11' C6' C7' 29.7(11) . . . . ?
C10' C1' C9 C6 176.1(7) . . . . ?
C10' C1' C9 C10 -58.6(10) . . . . ?
C10' C1' C2' C3' 52.9(10) . . . . ?
C10' C5' C6' C11' -177.6(7) . . . . ?
C10' C5' C6' C7' 54.5(11) . . . . ?
C10' C9' C8' C7' -59.4(12) . . . . ?
C8' C9' C10' C1' 163.5(8) . . . . ?
C8' C9' C10' C5' 51.3(10) . . . . ?
C8' C9' C10' C15' -70.5(10) . . . . ?
C01T C00M C00N O00B 1.2(13) . . . . ?
C01T C00M C00N C00K 179.5(8) . . . . ?
C01U C00J C01F C00E -103.9(8) . . . . ?
C01U C00J C01F C00V 125.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.227
_oxdiff_exptl_absorpt_empirical_full_min 0.430
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4001 13319 1889 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5999 14021 1889 nmt -0.9888 -0.0691 0.0709 0.0183 0.8002 0.2141 -0.4977
1.2345 -0.8315

_twin_special_details            
;
Component 2 rotated by 169.3936° 
 around [-0.02 0.82 0.58] (reciprocal) or [-0.02 0.99 0.12] (direct)
;
