# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_53p-3-8_collect
_database_code_depnum_ccdc_archive 'CCDC 2116122'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;Central laboratory of South China Sea Institute of Oceanology
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 O5'
_chemical_formula_sum            'C20 H30 O5'
_chemical_formula_weight         350.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H120 N4 O20 '
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                   8.17520(10)
_cell_length_b                   10.18530(10)
_cell_length_c                   22.0750(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1838.12(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9620
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_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  0.0221
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.387
_diffrn_reflns_theta_min         4.005
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00  90.00  128
  2  ω    -46.00  29.00   0.50    0.50    --    0.00 -77.00 -90.00  150
  3  ω    -46.00  29.00   0.50    0.50    --    0.00 -77.00-180.00  150
  4  ω     87.00 185.00   0.50    0.67    --   95.80  82.00 -90.00  196
  5  ω      6.00 125.00   0.50    0.67    --   95.80 -77.00 -30.00  238
  6  ω      6.00 119.00   0.50    0.67    --   95.80 -15.00   0.00  226
  7  ω      6.00 112.00   0.50    0.67    --   95.80 -30.00 -30.00  212
  8  ω      6.00 119.00   0.50    0.67    --   95.80 -61.00 -30.00  226
  9  ω      6.00 185.00   0.50    0.67    --   95.80   0.00 -90.00  358
 10  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00   0.00  128
 11  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00 -60.00  222
 12  ω     72.00 185.00   0.50    0.67    --   95.80  61.00  30.00  226
 13  ω     72.00 152.00   0.50    0.67    --   95.80  61.00   0.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0713082000
_diffrn_orient_matrix_UB_12      -0.0713468000
_diffrn_orient_matrix_UB_13      -0.0555732000
_diffrn_orient_matrix_UB_21      -0.0226575000
_diffrn_orient_matrix_UB_22      -0.1252860000
_diffrn_orient_matrix_UB_23      0.0382194000
_diffrn_orient_matrix_UB_31      -0.1729090000
_diffrn_orient_matrix_UB_32      0.0458227000
_diffrn_orient_matrix_UB_33      0.0179280000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                3646
_reflns_number_total             3702
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.067
_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)+(0.0358P)²+0.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4A-C3
 1.43 with sigma of 0.001
 O4-C3 \\sim O4A-C3
 with sigma of 0.02
3. Rigid bond restraints
 O4A, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O2, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(O4A)=Sof(H4A)=1-FVAR(1)
 Sof(O4)=Sof(H4)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C10(H10A,H10B), C9(H9A,H9B), C5(H5A,H5B), C20(H20A,H20B),
 C3(H3AA,H3AB), C3(H3BC,H3BD)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C)
5.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4), O4A(H4A)
;
_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
O3 O 0.61242(14) 0.51308(10) 0.40163(5) 0.0185(2) Uani 1 1 d . . . . .
O2 O 0.93185(14) 0.41825(12) 0.30129(6) 0.0258(3) Uani 1 1 d . U . . .
O1 O 0.85668(15) 0.57545(12) 0.23599(5) 0.0263(3) Uani 1 1 d . . . . .
O5 O 0.12720(18) 0.39527(19) 0.40932(8) 0.0494(4) Uani 1 1 d . . . . .
H5 H 0.0935 0.3931 0.3743 0.074 Uiso 1 1 calc R U . . .
O4 O 0.7191(2) 0.24857(14) 0.37988(7) 0.0334(5) Uani 0.885(4) 1 d D . P A 1
H4 H 0.7768 0.2964 0.3590 0.050 Uiso 0.885(4) 1 calc R U P A 1
C2 C 0.86634(19) 0.52425(17) 0.29214(7) 0.0213(3) Uani 1 1 d . U . . .
C12 C 0.59812(19) 0.80083(15) 0.40031(7) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.4996 0.7462 0.4024 0.021 Uiso 1 1 calc R U . . .
C14 C 0.76004(18) 0.58881(15) 0.40105(7) 0.0171(3) Uani 1 1 d . . . . .
H14 H 0.8515 0.5406 0.4192 0.021 Uiso 1 1 calc R U . . .
C13 C 0.73535(19) 0.72309(15) 0.43127(7) 0.0183(3) Uani 1 1 d . . . . .
H13A H 0.7084 0.7105 0.4737 0.022 Uiso 1 1 calc R U . . .
H13B H 0.8364 0.7728 0.4291 0.022 Uiso 1 1 calc R U . . .
C8 C 0.28337(19) 0.66324(17) 0.34164(7) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.63083(19) 0.82792(15) 0.33161(7) 0.0184(3) Uani 1 1 d . . . . .
C10 C 0.4666(2) 0.84882(17) 0.29739(7) 0.0214(3) Uani 1 1 d . . . . .
H10A H 0.4040 0.9137 0.3197 0.026 Uiso 1 1 calc R U . . .
H10B H 0.4920 0.8870 0.2583 0.026 Uiso 1 1 calc R U . . .
C7 C 0.31818(19) 0.53744(16) 0.35362(7) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.3709 0.4909 0.3231 0.023 Uiso 1 1 calc R U . . .
C15 C 0.72371(19) 0.71455(16) 0.30448(7) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.5803(2) 0.41046(16) 0.44485(7) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.78685(19) 0.61306(15) 0.33497(7) 0.0181(3) Uani 1 1 d . . . . .
C9 C 0.3537(2) 0.72931(16) 0.28623(7) 0.0209(3) Uani 1 1 d . . . . .
H9A H 0.2635 0.7577 0.2608 0.025 Uiso 1 1 calc R U . . .
H9B H 0.4150 0.6643 0.2635 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4130(2) 0.35868(16) 0.42414(8) 0.0227(3) Uani 1 1 d . . . . .
H5A H 0.4290 0.3070 0.3877 0.027 Uiso 1 1 calc R U . . .
H5B H 0.3715 0.3000 0.4552 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5612(2) 0.92602(17) 0.43629(8) 0.0238(4) Uani 1 1 d . . . . .
H19A H 0.5226 0.9029 0.4759 0.036 Uiso 1 1 calc R U . . .
H19B H 0.4789 0.9761 0.4156 0.036 Uiso 1 1 calc R U . . .
H19C H 0.6591 0.9775 0.4399 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1763(2) 0.74757(18) 0.38120(8) 0.0256(4) Uani 1 1 d . . . . .
H17A H 0.1330 0.6955 0.4137 0.038 Uiso 1 1 calc R U . . .
H17B H 0.0879 0.7824 0.3575 0.038 Uiso 1 1 calc R U . . .
H17C H 0.2398 0.8185 0.3976 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7685(2) 0.69929(17) 0.23901(8) 0.0253(4) Uani 1 1 d . . . . .
H20A H 0.6712 0.6965 0.2139 0.030 Uiso 1 1 calc R U . . .
H20B H 0.8372 0.7714 0.2257 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7383(2) 0.95159(16) 0.32252(8) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.6789 1.0279 0.3354 0.037 Uiso 1 1 calc R U . . .
H18B H 0.7661 0.9601 0.2804 0.037 Uiso 1 1 calc R U . . .
H18C H 0.8366 0.9433 0.3460 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7082(2) 0.30083(17) 0.43933(9) 0.0267(4) Uani 1 1 d D U . . .
H3AA H 0.8142 0.3351 0.4511 0.032 Uiso 0.885(4) 1 calc R U P A 1
H3AB H 0.6803 0.2307 0.4672 0.032 Uiso 0.885(4) 1 calc R U P A 1
H3BC H 0.6682 0.2217 0.4588 0.032 Uiso 0.115(4) 1 calc R U P A 2
H3BD H 0.7280 0.2813 0.3970 0.032 Uiso 0.115(4) 1 calc R U P A 2
C6 C 0.2815(2) 0.46255(18) 0.41108(8) 0.0247(3) Uani 1 1 d . . . . .
H6 H 0.2795 0.5249 0.4449 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5784(3) 0.4605(2) 0.50980(8) 0.0292(4) Uani 1 1 d . . . . .
H16A H 0.6845 0.4942 0.5201 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5510 0.3897 0.5367 0.044 Uiso 1 1 calc R U . . .
H16C H 0.4985 0.5290 0.5136 0.044 Uiso 1 1 calc R U . . .
O4A O 0.8568(9) 0.3428(12) 0.4676(5) 0.037(3) Uani 0.115(4) 1 d D U P A 2
H4A H 0.9256 0.3584 0.4416 0.056 Uiso 0.115(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C14 1.4323(18) . ?
O3 C4 1.4394(18) . ?
O2 C2 1.222(2) . ?
O1 C2 1.347(2) . ?
O1 C20 1.454(2) . ?
O5 H5 0.8200 . ?
O5 C6 1.436(2) . ?
O4 H4 0.8200 . ?
O4 C3 1.419(2) . ?
C2 C1 1.461(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(2) . ?
C12 C11 1.565(2) . ?
C12 C19 1.532(2) . ?
C14 H14 0.9800 . ?
C14 C13 1.535(2) . ?
C14 C1 1.496(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 C7 1.339(2) . ?
C8 C9 1.510(2) . ?
C8 C17 1.505(2) . ?
C11 C10 1.556(2) . ?
C11 C15 1.506(2) . ?
C11 C18 1.549(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.547(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.510(2) . ?
C15 C1 1.337(2) . ?
C15 C20 1.499(2) . ?
C4 C5 1.535(2) . ?
C4 C3 1.534(2) . ?
C4 C16 1.522(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 O4A 1.4318(14) . ?
C6 H6 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O4A H4A 0.8200 . ?

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
C14 O3 C4 123.41(12) . . ?
C2 O1 C20 108.82(12) . . ?
C6 O5 H5 109.5 . . ?
C3 O4 H4 109.5 . . ?
O2 C2 O1 121.32(15) . . ?
O2 C2 C1 129.41(16) . . ?
O1 C2 C1 109.26(14) . . ?
C13 C12 H12 106.6 . . ?
C13 C12 C11 113.45(13) . . ?
C11 C12 H12 106.6 . . ?
C19 C12 H12 106.6 . . ?
C19 C12 C13 110.04(13) . . ?
C19 C12 C11 112.92(13) . . ?
O3 C14 H14 111.7 . . ?
O3 C14 C13 111.42(12) . . ?
O3 C14 C1 102.77(12) . . ?
C13 C14 H14 111.7 . . ?
C1 C14 H14 111.7 . . ?
C1 C14 C13 107.22(13) . . ?
C12 C13 C14 111.25(12) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C7 C8 C9 120.37(15) . . ?
C7 C8 C17 123.71(15) . . ?
C17 C8 C9 115.92(15) . . ?
C10 C11 C12 110.32(13) . . ?
C15 C11 C12 109.66(13) . . ?
C15 C11 C10 110.31(13) . . ?
C15 C11 C18 106.61(13) . . ?
C18 C11 C12 111.47(13) . . ?
C18 C11 C10 108.40(13) . . ?
C11 C10 H10A 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
C9 C10 C11 118.98(13) . . ?
C9 C10 H10A 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C8 C7 H7 116.3 . . ?
C8 C7 C6 127.38(16) . . ?
C6 C7 H7 116.3 . . ?
C1 C15 C11 125.96(15) . . ?
C1 C15 C20 108.12(14) . . ?
C20 C15 C11 125.86(14) . . ?
O3 C4 C5 102.40(12) . . ?
O3 C4 C3 110.58(13) . . ?
O3 C4 C16 112.54(14) . . ?
C3 C4 C5 109.47(14) . . ?
C16 C4 C5 112.73(14) . . ?
C16 C4 C3 108.98(14) . . ?
C2 C1 C14 126.46(14) . . ?
C15 C1 C2 108.94(15) . . ?
C15 C1 C14 124.19(15) . . ?
C8 C9 C10 116.66(13) . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C4 116.28(14) . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C20 C15 104.78(13) . . ?
O1 C20 H20A 110.8 . . ?
O1 C20 H20B 110.8 . . ?
C15 C20 H20A 110.8 . . ?
C15 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C3 C4 112.92(15) . . ?
O4 C3 H3AA 109.0 . . ?
O4 C3 H3AB 109.0 . . ?
C4 C3 H3AA 109.0 . . ?
C4 C3 H3AB 109.0 . . ?
C4 C3 H3BC 109.9 . . ?
C4 C3 H3BD 109.9 . . ?
H3AA C3 H3AB 107.8 . . ?
H3BC C3 H3BD 108.3 . . ?
O4A C3 C4 109.1(5) . . ?
O4A C3 H3BC 109.9 . . ?
O4A C3 H3BD 109.9 . . ?
O5 C6 C7 113.11(14) . . ?
O5 C6 C5 106.93(15) . . ?
O5 C6 H6 108.4 . . ?
C7 C6 C5 111.52(14) . . ?
C7 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 O4A H4A 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 C14 C13 C12 -57.46(17) . . . . ?
O3 C14 C1 C2 -83.84(18) . . . . ?
O3 C14 C1 C15 87.96(17) . . . . ?
O3 C4 C5 C6 -47.45(17) . . . . ?
O3 C4 C3 O4 -55.44(18) . . . . ?
O3 C4 C3 O4A 77.1(5) . . . . ?
O2 C2 C1 C14 -3.6(3) . . . . ?
O2 C2 C1 C15 -176.45(16) . . . . ?
O1 C2 C1 C14 175.35(14) . . . . ?
O1 C2 C1 C15 2.52(18) . . . . ?
C2 O1 C20 C15 -0.96(17) . . . . ?
C12 C11 C10 C9 -71.92(18) . . . . ?
C12 C11 C15 C1 -7.5(2) . . . . ?
C12 C11 C15 C20 175.70(15) . . . . ?
C14 O3 C4 C5 -177.76(13) . . . . ?
C14 O3 C4 C3 -61.20(18) . . . . ?
C14 O3 C4 C16 60.94(19) . . . . ?
C13 C12 C11 C10 155.10(13) . . . . ?
C13 C12 C11 C15 33.40(17) . . . . ?
C13 C12 C11 C18 -84.42(16) . . . . ?
C13 C14 C1 C2 158.63(15) . . . . ?
C13 C14 C1 C15 -29.6(2) . . . . ?
C8 C7 C6 O5 92.1(2) . . . . ?
C8 C7 C6 C5 -147.37(16) . . . . ?
C11 C12 C13 C14 -59.73(17) . . . . ?
C11 C10 C9 C8 64.0(2) . . . . ?
C11 C15 C1 C2 179.66(14) . . . . ?
C11 C15 C1 C14 6.6(3) . . . . ?
C11 C15 C20 O1 179.81(14) . . . . ?
C10 C11 C15 C1 -129.19(17) . . . . ?
C10 C11 C15 C20 54.0(2) . . . . ?
C7 C8 C9 C10 -118.49(17) . . . . ?
C15 C11 C10 C9 49.39(19) . . . . ?
C4 O3 C14 C13 -99.92(16) . . . . ?
C4 O3 C14 C1 145.56(13) . . . . ?
C4 C5 C6 O5 -164.22(15) . . . . ?
C4 C5 C6 C7 71.65(18) . . . . ?
C1 C14 C13 C12 54.26(16) . . . . ?
C1 C15 C20 O1 2.53(18) . . . . ?
C9 C8 C7 C6 169.55(15) . . . . ?
C5 C4 C3 O4 56.64(18) . . . . ?
C5 C4 C3 O4A -170.8(5) . . . . ?
C19 C12 C13 C14 172.67(13) . . . . ?
C19 C12 C11 C10 -78.83(16) . . . . ?
C19 C12 C11 C15 159.48(13) . . . . ?
C19 C12 C11 C18 41.66(18) . . . . ?
C17 C8 C7 C6 -9.8(3) . . . . ?
C17 C8 C9 C10 60.92(19) . . . . ?
C20 O1 C2 O2 178.25(15) . . . . ?
C20 O1 C2 C1 -0.82(17) . . . . ?
C20 C15 C1 C2 -3.05(18) . . . . ?
C20 C15 C1 C14 -176.08(14) . . . . ?
C18 C11 C10 C9 165.77(14) . . . . ?
C18 C11 C15 C1 113.32(18) . . . . ?
C18 C11 C15 C20 -63.5(2) . . . . ?
C3 C4 C5 C6 -164.81(14) . . . . ?
C16 C4 C5 C6 73.72(19) . . . . ?
C16 C4 C3 O4 -179.65(15) . . . . ?
C16 C4 C3 O4A -47.1(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 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.894
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hujinhua_53p-3-34_collect
_database_code_depnum_ccdc_archive 'CCDC 2116124'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;Central laboratory of South China Sea Institute of Oceanology
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-08-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 O5'
_chemical_formula_sum            'C20 H30 O5'
_chemical_formula_weight         350.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H126 N6 O18 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9823(4)
_cell_length_b                   7.7311(2)
_cell_length_c                   17.3343(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.675(3)
_cell_angle_gamma                90
_cell_volume                     1871.77(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5950
_cell_measurement_theta_min      4.1220
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19209
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.953
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  20.00   0.25    0.40    --    0.00 -82.00 -60.00  208
  2  ω    -32.00  29.00   0.25    0.40    --    0.00 -82.00-120.00  244
  3  ω     -8.00  21.00   0.25    0.40    --    0.00 -77.00 120.00  116
  4  ω    -32.00  26.00   0.25    0.40    --    0.00 -82.00   0.00  232
  5  ω      5.00  89.00   0.25    0.40    --    0.00  57.00   0.00  336
  6  ω     18.00 114.00   0.25    4.10    --   97.10 -45.00   0.00  384
  7  ω     74.00 101.00   0.25    4.10    --   97.10  61.00   0.00  108
  8  ω    156.00 184.00   0.25    4.10    --   97.10  30.00-180.00  112
  9  ω    115.00 149.00   0.25    4.10    --   97.10  15.00 120.00  136
 10  ω     82.00 137.00   0.25    4.10    --   97.10  30.00-150.00  220
 11  ω     10.00 114.00   0.25    4.10    --   97.10 -30.00 120.00  416
 12  ω     75.00 180.00   0.25    4.10    --   97.10  61.00  30.00  420
 13  ω     87.00 182.00   0.25    4.10    --   97.10  30.00 -90.00  380
 14  ω     91.00 132.00   0.25    4.10    --   97.10  82.00 120.00  164
 15  ω     81.00 141.00   0.25    4.10    --   97.10  45.00   0.00  240
 16  ω    134.00 182.00   0.25    4.10    --   97.10  82.00 120.00  192
 17  ω     38.00 113.00   0.25    4.10    --   97.10 -45.00 120.00  300
 18  ω     90.00 181.00   0.25    4.10    --   97.10  30.00-120.00  364
 19  ω    109.00 175.00   0.25    4.10    --   97.10  30.00  60.00  264
 20  ω     96.00 151.00   0.25    4.10    --   97.10  30.00-180.00  220
 21  ω     80.00 136.00   0.25    4.10    --   97.10  45.00  30.00  224
 22  ω     81.00 108.00   0.25    4.10    --   97.10  30.00   0.00  108
 23  ω      8.00  43.00   0.25    4.10    --   97.10   0.00  90.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0684978000
_diffrn_orient_matrix_UB_12      0.1235029000
_diffrn_orient_matrix_UB_13      0.0399199000
_diffrn_orient_matrix_UB_21      0.0828639000
_diffrn_orient_matrix_UB_22      0.0596604000
_diffrn_orient_matrix_UB_23      0.0553528000
_diffrn_orient_matrix_UB_31      0.0242330000
_diffrn_orient_matrix_UB_32      0.1446115000
_diffrn_orient_matrix_UB_33      -0.0571732000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                6448
_reflns_number_total             7440
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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         0.515
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 2459 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   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.041
_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)+(0.1482P)²+0.2491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2126
_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:
 C14A(H14A), C12(H12), C14(H14), C12A(H12A), C20A(H20A), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C3A(H3AA,H3AB), C6A(H6AA,H6AB), C10(H10C,H10D), C13(H13C,
 H13D), C6(H6A,H6B), C10A(H10A,H10B), C9(H9A,H9B), C5(H5B,H5C), C3(H3A,H3B),
 C9A(H9AA,H9AB), C5A(H5AA,H5AB)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C7A(H7A)
2.d Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C17(H17D,H17E,H17F), C19A(H19A,H19B,H19C), C19(H19D,
 H19E,H19F), C16A(H16A,H16B,H16C), C18(H18D,H18E,H18F), C18A(H18A,H18B,H18C),
 C16(H16D,H16E,H16F)
2.e Idealised tetrahedral OH refined as rotating group:
 O4A(H4A), O4(H4), O5(H5), O5A(H5A)
;
_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
O3A O 0.6089(2) 0.6895(4) 0.36602(17) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.8624(2) 0.2927(4) -0.12794(17) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.9755(3) 0.3051(5) 0.0973(2) 0.0461(9) Uani 1 1 d . . . . .
O4A O 0.4077(3) 0.6189(6) 0.3534(2) 0.0456(9) Uani 1 1 d . . . . .
H4A H 0.416775 0.671548 0.394151 0.068 Uiso 1 1 calc R U . . .
O2A O 0.4548(3) 0.7100(6) 0.5083(2) 0.0477(9) Uani 1 1 d . . . . .
O1A O 0.5707(3) 0.6783(5) 0.60110(19) 0.0447(8) Uani 1 1 d . . . . .
O2 O 1.0591(3) 0.2603(6) -0.0082(2) 0.0529(11) Uani 1 1 d . . . . .
O4 O 1.0583(3) 0.3672(6) -0.1636(2) 0.0471(9) Uani 1 1 d . . . . .
H4 H 1.049073 0.339470 -0.118904 0.071 Uiso 1 1 calc R U . . .
O5 O 0.8704(3) 0.1914(6) 0.1845(2) 0.0493(9) Uani 1 1 d . . . . .
H5 H 0.887953 0.092112 0.176297 0.074 Uiso 1 1 calc R U . . .
O5A O 0.6922(3) 0.8261(6) 0.6690(2) 0.0510(10) Uani 1 1 d . . . . .
H5A H 0.658247 0.912084 0.663179 0.077 Uiso 1 1 calc R U . . .
C8A C 0.8080(4) 0.4496(6) 0.4045(3) 0.0353(10) Uani 1 1 d . . . . .
C1A C 0.6163(3) 0.7984(6) 0.4870(2) 0.0314(9) Uani 1 1 d . . . . .
C13A C 0.6997(3) 0.9598(6) 0.3910(3) 0.0355(10) Uani 1 1 d . . . . .
H13A H 0.696737 1.066701 0.420077 0.043 Uiso 1 1 calc R U . . .
H13B H 0.700899 0.989119 0.336676 0.043 Uiso 1 1 calc R U . . .
C2A C 0.5380(4) 0.7293(7) 0.5282(3) 0.0388(10) Uani 1 1 d . . . . .
C11A C 0.7973(4) 0.8155(7) 0.5038(3) 0.0379(10) Uani 1 1 d . . . . .
C14A C 0.6109(3) 0.8524(6) 0.4046(2) 0.0316(9) Uani 1 1 d . . . . .
H14A H 0.552328 0.918563 0.392299 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7614(4) 0.5711(6) -0.1055(3) 0.0349(10) Uani 1 1 d . . . . .
H7 H 0.817296 0.590350 -0.075532 0.042 Uiso 1 1 calc R U . . .
C4A C 0.5631(3) 0.6610(6) 0.2911(3) 0.0341(10) Uani 1 1 d . . . . .
C2 C 0.9846(3) 0.2503(7) 0.0226(3) 0.0383(11) Uani 1 1 d . . . . .
C15A C 0.6978(4) 0.7791(7) 0.5294(2) 0.0352(10) Uani 1 1 d . . . . .
C7A C 0.7194(3) 0.4152(6) 0.3771(3) 0.0343(9) Uani 1 1 d . . . . .
H7A H 0.674182 0.394987 0.413747 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7202(3) 0.1823(7) 0.0328(3) 0.0363(10) Uani 1 1 d . . . . .
C8 C 0.6833(3) 0.5428(6) -0.0674(3) 0.0347(10) Uani 1 1 d . . . . .
C15 C 0.8261(3) 0.2165(6) 0.0447(3) 0.0352(10) Uani 1 1 d . . . . .
C3A C 0.4560(4) 0.7045(8) 0.2941(3) 0.0416(11) Uani 1 1 d . . . . .
H3AA H 0.449469 0.828386 0.301094 0.050 Uiso 1 1 calc R U . . .
H3AB H 0.424721 0.674990 0.244728 0.050 Uiso 1 1 calc R U . . .
C1 C 0.8913(3) 0.1880(6) -0.0068(3) 0.0345(10) Uani 1 1 d . . . . .
C12 C 0.6973(3) 0.1316(7) -0.0531(3) 0.0345(10) Uani 1 1 d . . . . .
H12 H 0.690185 0.239897 -0.082177 0.041 Uiso 1 1 calc R U . . .
C6A C 0.6840(4) 0.4052(7) 0.2938(3) 0.0384(10) Uani 1 1 d . . . . .
H6AA H 0.689360 0.286593 0.276165 0.046 Uiso 1 1 calc R U . . .
H6AB H 0.724900 0.475998 0.262932 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8706(3) 0.1300(6) -0.0880(3) 0.0348(10) Uani 1 1 d . . . . .
H14 H 0.923139 0.060144 -0.106878 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8874(4) 0.3182(7) -0.2058(3) 0.0396(11) Uani 1 1 d . . . . .
C17A C 0.8934(4) 0.4658(7) 0.3550(3) 0.0449(12) Uani 1 1 d . . . . .
H17A H 0.937942 0.374433 0.367485 0.067 Uiso 1 1 calc R U . . .
H17B H 0.923895 0.575538 0.364497 0.067 Uiso 1 1 calc R U . . .
H17C H 0.872707 0.457888 0.301541 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6636(4) 0.3481(7) 0.0542(3) 0.0410(11) Uani 1 1 d . . . . .
H10C H 0.596656 0.327067 0.040233 0.049 Uiso 1 1 calc R U . . .
H10D H 0.668856 0.359633 0.109928 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7771(3) 0.0286(6) -0.0898(3) 0.0362(10) Uani 1 1 d . . . . .
H13C H 0.786969 -0.079486 -0.062207 0.043 Uiso 1 1 calc R U . . .
H13D H 0.757858 0.001488 -0.142940 0.043 Uiso 1 1 calc R U . . .
C12A C 0.7914(3) 0.8631(6) 0.4153(3) 0.0341(10) Uani 1 1 d . . . . .
H12A H 0.790459 0.753812 0.386629 0.041 Uiso 1 1 calc R U . . .
C20A C 0.6737(4) 0.7134(7) 0.6087(3) 0.0418(11) Uani 1 1 d . . . . .
H20A H 0.708001 0.604737 0.619207 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8769(4) 0.2888(7) 0.1180(3) 0.0418(11) Uani 1 1 d . . . . .
H20 H 0.851653 0.404655 0.127640 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7706(4) 0.5760(7) -0.1918(3) 0.0431(12) Uani 1 1 d . . . . .
H6A H 0.760360 0.693711 -0.209694 0.052 Uiso 1 1 calc R U . . .
H6B H 0.720659 0.504555 -0.216023 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5845(4) 0.5270(8) -0.1046(3) 0.0435(11) Uani 1 1 d . . . . .
H17D H 0.546474 0.623929 -0.089959 0.065 Uiso 1 1 calc R U . . .
H17E H 0.555475 0.421847 -0.087843 0.065 Uiso 1 1 calc R U . . .
H17F H 0.588544 0.525157 -0.159714 0.065 Uiso 1 1 calc R U . . .
C10A C 0.8628(4) 0.6557(7) 0.5176(3) 0.0429(11) Uani 1 1 d . . . . .
H10A H 0.922298 0.678384 0.492833 0.052 Uiso 1 1 calc R U . . .
H10B H 0.878156 0.648474 0.572702 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6899(3) 0.5245(7) 0.0197(3) 0.0371(10) Uani 1 1 d . . . . .
H9A H 0.648654 0.611289 0.041143 0.045 Uiso 1 1 calc R U . . .
H9B H 0.755029 0.551714 0.037363 0.045 Uiso 1 1 calc R U . . .
C19A C 0.8782(4) 0.9649(8) 0.3900(3) 0.0451(12) Uani 1 1 d . . . . .
H19A H 0.874616 0.977454 0.334832 0.068 Uiso 1 1 calc R U . . .
H19B H 0.935717 0.904127 0.405584 0.068 Uiso 1 1 calc R U . . .
H19C H 0.878642 1.077219 0.413651 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6028(4) 0.0330(7) -0.0651(3) 0.0416(11) Uani 1 1 d . . . . .
H19D H 0.609494 -0.080522 -0.043015 0.062 Uiso 1 1 calc R U . . .
H19E H 0.586706 0.023272 -0.119364 0.062 Uiso 1 1 calc R U . . .
H19F H 0.552943 0.094315 -0.040417 0.062 Uiso 1 1 calc R U . . .
C5 C 0.8685(4) 0.5128(7) -0.2181(3) 0.0425(12) Uani 1 1 d . . . . .
H5B H 0.872766 0.538647 -0.272625 0.051 Uiso 1 1 calc R U . . .
H5C H 0.918508 0.577488 -0.190317 0.051 Uiso 1 1 calc R U . . .
C16A C 0.6060(4) 0.7680(8) 0.2287(3) 0.0430(11) Uani 1 1 d . . . . .
H16A H 0.592488 0.888094 0.237110 0.065 Uiso 1 1 calc R U . . .
H16B H 0.578903 0.733343 0.179192 0.065 Uiso 1 1 calc R U . . .
H16C H 0.674098 0.750747 0.230055 0.065 Uiso 1 1 calc R U . . .
C3 C 0.9929(4) 0.2760(8) -0.2148(3) 0.0474(12) Uani 1 1 d . . . . .
H3A H 1.002130 0.152846 -0.206732 0.057 Uiso 1 1 calc R U . . .
H3B H 1.008737 0.301451 -0.267527 0.057 Uiso 1 1 calc R U . . .
C9A C 0.8273(4) 0.4759(7) 0.4907(3) 0.0395(11) Uani 1 1 d . . . . .
H9AA H 0.874469 0.391113 0.508483 0.047 Uiso 1 1 calc R U . . .
H9AB H 0.768666 0.450884 0.516328 0.047 Uiso 1 1 calc R U . . .
C5A C 0.5792(4) 0.4656(7) 0.2801(3) 0.0378(10) Uani 1 1 d . . . . .
H5AA H 0.557697 0.434472 0.227872 0.045 Uiso 1 1 calc R U . . .
H5AB H 0.539569 0.403278 0.315186 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6939(4) 0.0368(8) 0.0881(3) 0.0468(12) Uani 1 1 d . . . . .
H18D H 0.729176 -0.065719 0.076353 0.070 Uiso 1 1 calc R U . . .
H18E H 0.626561 0.013520 0.082173 0.070 Uiso 1 1 calc R U . . .
H18F H 0.709672 0.071567 0.140294 0.070 Uiso 1 1 calc R U . . .
C18A C 0.8393(4) 0.9684(8) 0.5519(3) 0.0493(13) Uani 1 1 d . . . . .
H18A H 0.802500 1.070884 0.540532 0.074 Uiso 1 1 calc R U . . .
H18B H 0.904558 0.987319 0.539125 0.074 Uiso 1 1 calc R U . . .
H18C H 0.836960 0.941998 0.605889 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8284(5) 0.2072(9) -0.2629(3) 0.0509(13) Uani 1 1 d . . . . .
H16D H 0.839290 0.087183 -0.251401 0.076 Uiso 1 1 calc R U . . .
H16E H 0.846998 0.231305 -0.314425 0.076 Uiso 1 1 calc R U . . .
H16F H 0.761672 0.233299 -0.258888 0.076 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
O3A C14A 1.426(5) . ?
O3A C4A 1.438(5) . ?
O3 C14 1.438(6) . ?
O3 C4 1.423(6) . ?
O1 C2 1.374(7) . ?
O1 C20 1.446(7) . ?
O4A H4A 0.8200 . ?
O4A C3A 1.420(7) . ?
O2A C2A 1.207(7) . ?
O1A C2A 1.381(6) . ?
O1A C20A 1.465(7) . ?
O2 C2 1.195(6) . ?
O4 H4 0.8200 . ?
O4 C3 1.430(7) . ?
O5 H5 0.8200 . ?
O5 C20 1.383(6) . ?
O5A H5A 0.8200 . ?
O5A C20A 1.376(7) . ?
C8A C7A 1.332(7) . ?
C8A C17A 1.507(7) . ?
C8A C9A 1.520(6) . ?
C1A C2A 1.439(7) . ?
C1A C14A 1.486(6) . ?
C1A C15A 1.335(7) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.521(7) . ?
C13A C12A 1.526(6) . ?
C11A C15A 1.506(7) . ?
C11A C12A 1.576(7) . ?
C11A C10A 1.551(7) . ?
C11A C18A 1.547(7) . ?
C14A H14A 0.9800 . ?
C7 H7 0.9300 . ?
C7 C8 1.320(7) . ?
C7 C6 1.509(7) . ?
C4A C3A 1.538(7) . ?
C4A C16A 1.509(7) . ?
C4A C5A 1.540(7) . ?
C2 C1 1.460(6) . ?
C15A C20A 1.517(6) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.508(6) . ?
C11 C15 1.510(7) . ?
C11 C12 1.557(6) . ?
C11 C10 1.560(7) . ?
C11 C18 1.533(7) . ?
C8 C17 1.501(6) . ?
C8 C9 1.516(6) . ?
C15 C1 1.323(7) . ?
C15 C20 1.533(6) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C1 C14 1.492(7) . ?
C12 H12 0.9800 . ?
C12 C13 1.533(7) . ?
C12 C19 1.532(6) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.547(7) . ?
C14 H14 0.9800 . ?
C14 C13 1.523(7) . ?
C4 C5 1.541(8) . ?
C4 C3 1.526(8) . ?
C4 C16 1.524(7) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C9 1.540(8) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C12A H12A 0.9800 . ?
C12A C19A 1.527(7) . ?
C20A H20A 0.9800 . ?
C20 H20 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.542(8) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C9A 1.541(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 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
C14A O3A C4A 123.9(3) . . ?
C4 O3 C14 124.1(4) . . ?
C2 O1 C20 109.8(4) . . ?
C3A O4A H4A 109.5 . . ?
C2A O1A C20A 108.2(4) . . ?
C3 O4 H4 109.5 . . ?
C20 O5 H5 109.5 . . ?
C20A O5A H5A 109.5 . . ?
C7A C8A C17A 124.2(4) . . ?
C7A C8A C9A 119.7(4) . . ?
C17A C8A C9A 116.1(4) . . ?
C2A C1A C14A 125.1(4) . . ?
C15A C1A C2A 109.6(4) . . ?
C15A C1A C14A 124.4(4) . . ?
H13A C13A H13B 107.9 . . ?
C14A C13A H13A 109.2 . . ?
C14A C13A H13B 109.2 . . ?
C14A C13A C12A 111.8(4) . . ?
C12A C13A H13A 109.2 . . ?
C12A C13A H13B 109.2 . . ?
O2A C2A O1A 120.0(5) . . ?
O2A C2A C1A 130.5(5) . . ?
O1A C2A C1A 109.4(4) . . ?
C15A C11A C12A 108.9(4) . . ?
C15A C11A C10A 110.7(4) . . ?
C15A C11A C18A 108.5(4) . . ?
C10A C11A C12A 109.9(4) . . ?
C18A C11A C12A 110.3(4) . . ?
C18A C11A C10A 108.6(4) . . ?
O3A C14A C1A 101.6(3) . . ?
O3A C14A C13A 114.0(4) . . ?
O3A C14A H14A 111.2 . . ?
C1A C14A C13A 107.3(4) . . ?
C1A C14A H14A 111.2 . . ?
C13A C14A H14A 111.2 . . ?
C8 C7 H7 116.2 . . ?
C8 C7 C6 127.6(4) . . ?
C6 C7 H7 116.2 . . ?
O3A C4A C3A 109.2(4) . . ?
O3A C4A C16A 112.8(4) . . ?
O3A C4A C5A 101.6(4) . . ?
C3A C4A C5A 111.5(4) . . ?
C16A C4A C3A 109.0(4) . . ?
C16A C4A C5A 112.6(4) . . ?
O1 C2 C1 108.1(4) . . ?
O2 C2 O1 121.4(4) . . ?
O2 C2 C1 130.5(5) . . ?
C1A C15A C11A 126.3(4) . . ?
C1A C15A C20A 108.5(4) . . ?
C11A C15A C20A 125.2(4) . . ?
C8A C7A H7A 116.2 . . ?
C8A C7A C6A 127.6(5) . . ?
C6A C7A H7A 116.2 . . ?
C15 C11 C12 109.3(4) . . ?
C15 C11 C10 109.2(4) . . ?
C15 C11 C18 107.8(4) . . ?
C12 C11 C10 110.5(4) . . ?
C18 C11 C12 111.6(4) . . ?
C18 C11 C10 108.4(4) . . ?
C7 C8 C17 124.4(4) . . ?
C7 C8 C9 120.0(4) . . ?
C17 C8 C9 115.6(4) . . ?
C11 C15 C20 126.2(4) . . ?
C1 C15 C11 125.5(4) . . ?
C1 C15 C20 108.3(4) . . ?
O4A C3A C4A 114.8(4) . . ?
O4A C3A H3AA 108.6 . . ?
O4A C3A H3AB 108.6 . . ?
C4A C3A H3AA 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.5 . . ?
C2 C1 C14 124.0(4) . . ?
C15 C1 C2 110.0(4) . . ?
C15 C1 C14 125.2(4) . . ?
C11 C12 H12 106.8 . . ?
C13 C12 C11 114.0(4) . . ?
C13 C12 H12 106.8 . . ?
C19 C12 C11 113.1(4) . . ?
C19 C12 H12 106.8 . . ?
C19 C12 C13 109.0(4) . . ?
C7A C6A H6AA 108.9 . . ?
C7A C6A H6AB 108.9 . . ?
C7A C6A C5A 113.5(4) . . ?
H6AA C6A H6AB 107.7 . . ?
C5A C6A H6AA 108.9 . . ?
C5A C6A H6AB 108.9 . . ?
O3 C14 C1 101.4(4) . . ?
O3 C14 H14 111.4 . . ?
O3 C14 C13 113.0(4) . . ?
C1 C14 H14 111.4 . . ?
C1 C14 C13 107.6(4) . . ?
C13 C14 H14 111.4 . . ?
O3 C4 C5 102.7(4) . . ?
O3 C4 C3 110.5(4) . . ?
O3 C4 C16 112.9(4) . . ?
C3 C4 C5 110.8(5) . . ?
C16 C4 C5 112.0(5) . . ?
C16 C4 C3 108.0(4) . . ?
C8A C17A H17A 109.5 . . ?
C8A C17A H17B 109.5 . . ?
C8A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C11 C10 H10C 107.3 . . ?
C11 C10 H10D 107.3 . . ?
H10C C10 H10D 106.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10C 107.3 . . ?
C9 C10 H10D 107.3 . . ?
C12 C13 H13C 109.4 . . ?
C12 C13 H13D 109.4 . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 H13C 109.4 . . ?
C14 C13 H13D 109.4 . . ?
H13C C13 H13D 108.0 . . ?
C13A C12A C11A 112.8(4) . . ?
C13A C12A H12A 106.9 . . ?
C13A C12A C19A 109.7(4) . . ?
C11A C12A H12A 106.9 . . ?
C19A C12A C11A 113.2(4) . . ?
C19A C12A H12A 106.9 . . ?
O1A C20A C15A 103.9(4) . . ?
O1A C20A H20A 109.2 . . ?
O5A C20A O1A 109.5(4) . . ?
O5A C20A C15A 115.7(5) . . ?
O5A C20A H20A 109.2 . . ?
C15A C20A H20A 109.2 . . ?
O1 C20 C15 103.6(4) . . ?
O1 C20 H20 108.5 . . ?
O5 C20 O1 110.8(4) . . ?
O5 C20 C15 116.5(4) . . ?
O5 C20 H20 108.5 . . ?
C15 C20 H20 108.5 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C7 C6 C5 113.8(4) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C8 C17 H17D 109.5 . . ?
C8 C17 H17E 109.5 . . ?
C8 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C11A C10A H10A 107.5 . . ?
C11A C10A H10B 107.5 . . ?
H10A C10A H10B 107.0 . . ?
C9A C10A C11A 119.5(4) . . ?
C9A C10A H10A 107.5 . . ?
C9A C10A H10B 107.5 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C12A C19A H19A 109.5 . . ?
C12A C19A H19B 109.5 . . ?
C12A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C12 C19 H19D 109.5 . . ?
C12 C19 H19E 109.5 . . ?
C12 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C4 C5 C6 114.7(4) . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 H5C 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C6 C5 H5C 108.6 . . ?
H5B C5 H5C 107.6 . . ?
C4A C16A H16A 109.5 . . ?
C4A C16A H16B 109.5 . . ?
C4A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O4 C3 C4 115.1(4) . . ?
O4 C3 H3A 108.5 . . ?
O4 C3 H3B 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C8A C9A C10A 117.3(4) . . ?
C8A C9A H9AA 108.0 . . ?
C8A C9A H9AB 108.0 . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
H9AA C9A H9AB 107.2 . . ?
C4A C5A C6A 114.8(4) . . ?
C4A C5A H5AA 108.6 . . ?
C4A C5A H5AB 108.6 . . ?
C6A C5A H5AA 108.6 . . ?
C6A C5A H5AB 108.6 . . ?
H5AA C5A H5AB 107.5 . . ?
C11 C18 H18D 109.5 . . ?
C11 C18 H18E 109.5 . . ?
C11 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C11A C18A H18A 109.5 . . ?
C11A C18A H18B 109.5 . . ?
C11A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4 C16 H16D 109.5 . . ?
C4 C16 H16E 109.5 . . ?
C4 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 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
O3A C4A C3A O4A -53.2(6) . . . . ?
O3A C4A C5A C6A -51.3(5) . . . . ?
O3 C14 C13 C12 -59.1(5) . . . . ?
O3 C4 C5 C6 -48.4(5) . . . . ?
O3 C4 C3 O4 -54.7(6) . . . . ?
O1 C2 C1 C15 5.1(5) . . . . ?
O1 C2 C1 C14 175.3(4) . . . . ?
O2 C2 C1 C15 -173.7(5) . . . . ?
O2 C2 C1 C14 -3.5(8) . . . . ?
C8A C7A C6A C5A -147.1(5) . . . . ?
C1A C15A C20A O1A 7.0(5) . . . . ?
C1A C15A C20A O5A -113.1(5) . . . . ?
C2A O1A C20A O5A 120.3(4) . . . . ?
C2A O1A C20A C15A -3.8(5) . . . . ?
C2A C1A C14A O3A -74.9(5) . . . . ?
C2A C1A C14A C13A 165.2(4) . . . . ?
C2A C1A C15A C11A 172.6(5) . . . . ?
C2A C1A C15A C20A -7.4(6) . . . . ?
C11A C15A C20A O1A -173.0(4) . . . . ?
C11A C15A C20A O5A 67.0(6) . . . . ?
C11A C10A C9A C8A 63.3(7) . . . . ?
C14A O3A C4A C3A -59.7(5) . . . . ?
C14A O3A C4A C16A 61.6(6) . . . . ?
C14A O3A C4A C5A -177.6(4) . . . . ?
C14A C1A C2A O2A -4.5(8) . . . . ?
C14A C1A C2A O1A 174.4(4) . . . . ?
C14A C1A C15A C11A 3.0(8) . . . . ?
C14A C1A C15A C20A -176.9(4) . . . . ?
C14A C13A C12A C11A -60.9(5) . . . . ?
C14A C13A C12A C19A 172.0(4) . . . . ?
C7 C8 C9 C10 -115.2(5) . . . . ?
C7 C6 C5 C4 68.2(6) . . . . ?
C4A O3A C14A C1A 151.2(4) . . . . ?
C4A O3A C14A C13A -93.7(5) . . . . ?
C2 O1 C20 O5 125.4(5) . . . . ?
C2 O1 C20 C15 -0.3(5) . . . . ?
C2 C1 C14 O3 -77.1(5) . . . . ?
C2 C1 C14 C13 164.0(4) . . . . ?
C15A C1A C2A O2A -173.9(5) . . . . ?
C15A C1A C2A O1A 5.0(6) . . . . ?
C15A C1A C14A O3A 93.0(5) . . . . ?
C15A C1A C14A C13A -26.9(6) . . . . ?
C15A C11A C12A C13A 33.4(5) . . . . ?
C15A C11A C12A C19A 158.7(4) . . . . ?
C15A C11A C10A C9A 48.3(6) . . . . ?
C7A C8A C9A C10A -116.3(5) . . . . ?
C7A C6A C5A C4A 69.4(6) . . . . ?
C11 C15 C1 C2 175.1(4) . . . . ?
C11 C15 C1 C14 5.0(8) . . . . ?
C11 C15 C20 O1 -176.8(4) . . . . ?
C11 C15 C20 O5 61.2(7) . . . . ?
C11 C12 C13 C14 -59.2(5) . . . . ?
C11 C10 C9 C8 59.8(6) . . . . ?
C8 C7 C6 C5 -148.1(5) . . . . ?
C15 C11 C12 C13 33.9(6) . . . . ?
C15 C11 C12 C19 159.1(4) . . . . ?
C15 C11 C10 C9 50.7(6) . . . . ?
C15 C1 C14 O3 91.6(5) . . . . ?
C15 C1 C14 C13 -27.2(6) . . . . ?
C3A C4A C5A C6A -167.5(4) . . . . ?
C1 C15 C20 O1 3.5(5) . . . . ?
C1 C15 C20 O5 -118.5(5) . . . . ?
C1 C14 C13 C12 52.1(5) . . . . ?
C12 C11 C15 C1 -7.5(7) . . . . ?
C12 C11 C15 C20 172.8(4) . . . . ?
C12 C11 C10 C9 -69.6(6) . . . . ?
C14 O3 C4 C5 -178.1(4) . . . . ?
C14 O3 C4 C3 -59.9(6) . . . . ?
C14 O3 C4 C16 61.1(6) . . . . ?
C4 O3 C14 C1 149.0(4) . . . . ?
C4 O3 C14 C13 -96.1(5) . . . . ?
C17A C8A C7A C6A -7.3(8) . . . . ?
C17A C8A C9A C10A 63.4(6) . . . . ?
C10 C11 C15 C1 -128.5(5) . . . . ?
C10 C11 C15 C20 51.8(6) . . . . ?
C10 C11 C12 C13 154.1(4) . . . . ?
C10 C11 C12 C19 -80.7(5) . . . . ?
C12A C13A C14A O3A -57.4(5) . . . . ?
C12A C13A C14A C1A 54.3(5) . . . . ?
C12A C11A C15A C1A -5.6(7) . . . . ?
C12A C11A C15A C20A 174.3(5) . . . . ?
C12A C11A C10A C9A -72.0(6) . . . . ?
C20A O1A C2A O2A 178.8(5) . . . . ?
C20A O1A C2A C1A -0.3(5) . . . . ?
C20 O1 C2 O2 176.2(5) . . . . ?
C20 O1 C2 C1 -2.6(5) . . . . ?
C20 C15 C1 C2 -5.2(5) . . . . ?
C20 C15 C1 C14 -175.2(4) . . . . ?
C6 C7 C8 C17 -6.5(8) . . . . ?
C6 C7 C8 C9 173.7(5) . . . . ?
C17 C8 C9 C10 65.0(6) . . . . ?
C10A C11A C15A C1A -126.5(5) . . . . ?
C10A C11A C15A C20A 53.4(6) . . . . ?
C10A C11A C12A C13A 154.7(4) . . . . ?
C10A C11A C12A C19A -80.0(5) . . . . ?
C19 C12 C13 C14 173.4(4) . . . . ?
C5 C4 C3 O4 58.3(6) . . . . ?
C16A C4A C3A O4A -176.8(4) . . . . ?
C16A C4A C5A C6A 69.6(5) . . . . ?
C3 C4 C5 C6 -166.3(4) . . . . ?
C9A C8A C7A C6A 172.5(5) . . . . ?
C5A C4A C3A O4A 58.3(6) . . . . ?
C18 C11 C15 C1 114.0(5) . . . . ?
C18 C11 C15 C20 -65.7(6) . . . . ?
C18 C11 C12 C13 -85.2(5) . . . . ?
C18 C11 C12 C19 40.0(6) . . . . ?
C18 C11 C10 C9 167.8(4) . . . . ?
C18A C11A C15A C1A 114.5(6) . . . . ?
C18A C11A C15A C20A -65.6(6) . . . . ?
C18A C11A C12A C13A -85.6(5) . . . . ?
C18A C11A C12A C19A 39.7(6) . . . . ?
C18A C11A C10A C9A 167.3(5) . . . . ?
C16 C4 C5 C6 73.0(6) . . . . ?
C16 C4 C3 O4 -178.6(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.174
_oxdiff_exptl_absorpt_empirical_full_min 0.487
