# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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. 
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data_wmj18055_0m
_audit_block_doi                 10.5517/ccdc.csd.cc209n55
_database_code_depnum_ccdc_archive 'CCDC 1856316'
loop_
_audit_author_name
_audit_author_address
PLR16
;China Pharmaceutical University
China
;
_audit_update_record             
;
2018-07-17 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 O5'
_chemical_formula_sum            'C27 H36 O5'
_chemical_formula_weight         440.56
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0412 0.0250 '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                   11.1152(5)
_cell_length_b                   13.4039(6)
_cell_length_c                   16.6343(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.573(3)
_cell_angle_gamma                90
_cell_volume                     2409.08(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      43.785
_cell_measurement_theta_min      4.755
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1451 before and 0.0717 after correction. The Ratio of minimum to maximum transmission is 0.7315. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27540
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.282
_diffrn_reflns_theta_min         4.754
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5316
_reflns_number_total             9164
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1823 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.963
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1796
_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. Others
 Fixed Sof: H6BE(0.5) H6BF(0.5) H6AC(0.5) H6AD(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 C7B(0.5) H7BA(0.5) H7BB(0.5) H10C(0.5) H10D(0.5) H10A(0.5) H10B(0.5) C11B(0.5)
 H11A(0.5) H11B(0.5) C12B(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C11C(0.5)
 H11C(0.5) H11D(0.5) C12C(0.5) H12G(0.5) H12H(0.5) H12I(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5B), C9(H9), C9'(H9'), C9'A(H9'A), C1A(H1A), C5A(H5AA), C9A(H9A)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3B,H3C), C6(H6BE,H6BF), C6(H6AC,H6AD), C10(H10G,H10H),
 C10'(H10I,H10J), C11'(H11E,H11F), C7(H7A,H7B), C7B(H7BA,H7BB), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C10A(H10E,H10F), C10B(H10C,
 H10D), C10B(H10A,H10B), C11B(H11A,H11B), C11C(H11C,H11D)
3.c Aromatic/amide H refined with riding coordinates:
 C7'(H7'), C8'(H8'), C7'A(H7'A), C8'A(H8'A)
3.d X=CH2 refined with riding coordinates:
 C15(H15C,H15D), C15A(H15A,H15B)
3.e Idealised Me refined as rotating group:
 C12(H12J,H12K,H12L), C13(H13D,H13E,H13F), C14(H14D,H14E,H14F), C12'(H12M,H12N,
 H12O), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C),
 C12B(H12D,H12E,H12F), C12C(H12G,H12H,H12I)
3.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O3A(H3A), 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
O1 O 0.7661(3) 0.6157(2) 0.04000(19) 0.0575(8) Uani 1 1 d . . . . .
O2 O 0.6280(4) 0.8865(3) 0.0548(3) 0.0984(13) Uani 1 1 d . . . . .
O3 O 0.5632(3) 0.8359(3) 0.1848(3) 0.0912(12) Uani 1 1 d . . . . .
H3 H 0.580480 0.874446 0.149249 0.137 Uiso 1 1 calc GR . . . .
O4 O 0.5480(5) 0.6338(5) 0.3607(3) 0.1236(19) Uani 1 1 d . . . . .
O5 O 0.6452(4) 0.5049(3) 0.2786(2) 0.0886(12) Uani 1 1 d . . . . .
H5 H 0.617573 0.528150 0.317564 0.133 Uiso 1 1 calc GR . . . .
C1 C 1.1366(4) 0.5301(5) 0.0645(4) 0.0824(18) Uani 1 1 d . . . . .
H1 H 1.152792 0.484065 0.020957 0.099 Uiso 1 1 calc R . . . .
C2 C 1.0230(4) 0.5913(4) 0.0270(4) 0.0717(14) Uani 1 1 d . . . . .
H2A H 1.048422 0.643330 -0.007895 0.086 Uiso 1 1 calc R . . . .
H2B H 0.997789 0.626209 0.072905 0.086 Uiso 1 1 calc R . . . .
C3 C 0.9064(4) 0.5395(4) -0.0258(3) 0.0638(13) Uani 1 1 d . . . . .
H3B H 0.871549 0.582772 -0.073856 0.077 Uiso 1 1 calc R . . . .
H3C H 0.932589 0.476408 -0.047586 0.077 Uiso 1 1 calc R . . . .
C4 C 0.8031(4) 0.5155(3) 0.0181(3) 0.0537(11) Uani 1 1 d . . . . .
C5 C 0.8478(4) 0.4555(3) 0.0978(3) 0.0530(11) Uani 1 1 d . . . . .
H5B H 0.918324 0.494082 0.132230 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9001(4) 0.3519(4) 0.0849(3) 0.0636(12) Uani 1 1 d . . . . .
H6BE H 0.936968 0.352920 0.036210 0.076 Uiso 0.5 1 calc R . P A 2
H6BF H 0.833176 0.301467 0.075283 0.076 Uiso 0.5 1 calc R . P A 2
H6AC H 0.836143 0.318592 0.041760 0.076 Uiso 0.5 1 calc R . P B 1
H6AD H 0.904216 0.314452 0.136760 0.076 Uiso 0.5 1 calc R . P B 1
C8 C 1.1323(5) 0.3618(5) 0.1518(5) 0.108(3) Uani 1 1 d . . . . .
C9 C 1.1603(5) 0.4721(5) 0.1473(5) 0.0875(19) Uani 1 1 d . . . . .
H9 H 1.119631 0.508739 0.186175 0.105 Uiso 1 1 calc R . . . .
C10 C 1.2965(5) 0.5053(5) 0.1636(5) 0.099(2) Uani 1 1 d . . . . .
H10G H 1.330976 0.528665 0.220826 0.119 Uiso 1 1 calc R . . . .
H10H H 1.351629 0.455342 0.146907 0.119 Uiso 1 1 calc R . . . .
C11 C 1.2580(4) 0.5892(5) 0.1014(4) 0.0871(19) Uani 1 1 d . . . . .
C12 C 1.2364(5) 0.6867(5) 0.1426(4) 0.092(2) Uani 1 1 d . . . . .
H12J H 1.316164 0.715411 0.170937 0.137 Uiso 1 1 calc GR . . . .
H12K H 1.186362 0.674051 0.182774 0.137 Uiso 1 1 calc GR . . . .
H12L H 1.192720 0.733546 0.100463 0.137 Uiso 1 1 calc GR . . . .
C13 C 1.3386(5) 0.6105(6) 0.0399(5) 0.102(2) Uani 1 1 d . . . . .
H13D H 1.294436 0.655718 -0.003281 0.154 Uiso 1 1 calc GR . . . .
H13E H 1.356347 0.547745 0.014717 0.154 Uiso 1 1 calc GR . . . .
H13F H 1.416460 0.641475 0.069163 0.154 Uiso 1 1 calc GR . . . .
C14 C 0.6911(4) 0.4746(4) -0.0435(3) 0.0683(13) Uani 1 1 d . . . . .
H14D H 0.620009 0.472940 -0.018140 0.102 Uiso 1 1 calc GR . . . .
H14E H 0.708983 0.406870 -0.059697 0.102 Uiso 1 1 calc GR . . . .
H14F H 0.672060 0.517496 -0.092583 0.102 Uiso 1 1 calc GR . . . .
C15 C 1.2112(6) 0.2955(6) 0.1791(5) 0.110(2) Uani 1 1 d . . . . .
H15C H 1.295735 0.313014 0.198986 0.132 Uiso 1 1 calc R . . . .
H15D H 1.186206 0.227757 0.179854 0.132 Uiso 1 1 calc R . . . .
C1' C 0.7105(4) 0.6272(3) 0.1031(3) 0.0520(11) Uani 1 1 d . . . . .
C2' C 0.6626(4) 0.7248(4) 0.1100(3) 0.0599(12) Uani 1 1 d . . . . .
C3' C 0.6094(4) 0.7449(4) 0.1768(4) 0.0667(14) Uani 1 1 d . . . . .
C4' C 0.6033(5) 0.6723(4) 0.2350(3) 0.0699(14) Uani 1 1 d . . . . .
C5' C 0.6494(4) 0.5770(4) 0.2241(3) 0.0638(12) Uani 1 1 d . . . . .
C6' C 0.7006(4) 0.5518(4) 0.1572(3) 0.0563(11) Uani 1 1 d . . . . .
C7' C 0.6719(5) 0.8008(4) 0.0515(4) 0.0748(15) Uani 1 1 d . . . . .
H7' H 0.712663 0.785940 0.008720 0.090 Uiso 1 1 calc R . . . .
C8' C 0.5553(6) 0.6943(6) 0.3066(5) 0.097(2) Uani 1 1 d . . . . .
H8' H 0.527434 0.760394 0.312217 0.117 Uiso 1 1 calc R . . . .
C9' C 0.7498(4) 0.4485(3) 0.1493(3) 0.0528(11) Uani 1 1 d . . . . .
H9' H 0.795406 0.428521 0.206208 0.063 Uiso 1 1 calc R . . . .
C10' C 0.6445(4) 0.3702(3) 0.1218(3) 0.0625(12) Uani 1 1 d . . . . .
H10I H 0.563868 0.403763 0.117121 0.075 Uiso 1 1 calc R . . . .
H10J H 0.646826 0.345043 0.066211 0.075 Uiso 1 1 calc R . . . .
C11' C 0.6524(6) 0.2819(4) 0.1800(4) 0.0848(17) Uani 1 1 d . . . . .
H11E H 0.731125 0.245995 0.182691 0.102 Uiso 1 1 calc R . . . .
H11F H 0.653669 0.306800 0.236238 0.102 Uiso 1 1 calc R . . . .
C12' C 0.5459(6) 0.2097(5) 0.1537(5) 0.097(2) Uani 1 1 d . . . . .
H12M H 0.544800 0.183966 0.098418 0.146 Uiso 1 1 calc GR . . . .
H12N H 0.467850 0.244147 0.152728 0.146 Uiso 1 1 calc GR . . . .
H12O H 0.556161 0.154106 0.193056 0.146 Uiso 1 1 calc GR . . . .
C7 C 1.0274(10) 0.3330(8) 0.0609(8) 0.080(3) Uani 0.5 1 d . . P C 1
H7A H 1.037249 0.377265 0.015233 0.097 Uiso 0.5 1 calc R . P C 1
H7B H 1.035461 0.262653 0.044804 0.097 Uiso 0.5 1 calc R . P C 1
C7B C 1.0016(8) 0.3254(6) 0.1651(6) 0.058(2) Uani 0.5 1 d . . P C 2
H7BA H 1.003111 0.252487 0.174916 0.069 Uiso 0.5 1 calc R . P C 2
H7BB H 0.983059 0.359199 0.213735 0.069 Uiso 0.5 1 calc R . P C 2
O1A O 0.2473(4) 0.5126(3) 0.6290(4) 0.1082(16) Uani 1 1 d . . . . .
O2A O 0.1466(6) 0.5510(6) 0.8398(5) 0.177(3) Uani 1 1 d . . . . .
O3A O 0.0718(4) 0.3749(7) 0.8327(4) 0.144(2) Uani 1 1 d . . . . .
H3A H 0.121822 0.412617 0.864405 0.216 Uiso 1 1 calc GR . . . .
O4A O 0.0157(6) 0.1072(6) 0.7177(4) 0.144(3) Uani 1 1 d . . . . .
O5A O 0.1064(6) 0.1799(4) 0.6027(3) 0.1200(18) Uani 1 1 d . . . . .
H5A H 0.067388 0.139485 0.625674 0.180 Uiso 1 1 calc GR . . . .
C1'A C 0.1931(5) 0.4329(5) 0.6537(5) 0.093(2) Uani 1 1 d . . . . .
C2'A C 0.1606(5) 0.4463(7) 0.7288(6) 0.108(2) Uani 1 1 d . . . . .
C3'A C 0.1058(6) 0.3650(8) 0.7611(5) 0.110(2) Uani 1 1 d . . . . .
C4'A C 0.0858(6) 0.2749(7) 0.7196(5) 0.100(2) Uani 1 1 d . . . . .
C5'A C 0.1196(6) 0.2663(5) 0.6436(4) 0.0891(18) Uani 1 1 d . . . . .
C6'A C 0.1710(5) 0.3459(5) 0.6082(4) 0.0826(17) Uani 1 1 d . . . . .
C7'A C 0.1816(7) 0.5385(8) 0.7751(7) 0.141(4) Uani 1 1 d . . . . .
H7'A H 0.223728 0.591302 0.755201 0.169 Uiso 1 1 calc R . . . .
C8'A C 0.0350(7) 0.1883(10) 0.7523(6) 0.125(3) Uani 1 1 d . . . . .
H8'A H 0.015191 0.194972 0.804591 0.150 Uiso 1 1 calc R . . . .
C9'A C 0.2022(5) 0.3360(4) 0.5257(4) 0.0833(17) Uani 1 1 d . . . . .
H9'A H 0.237012 0.267475 0.523797 0.100 Uiso 1 1 calc R . . . .
C1A C 0.6143(5) 0.4843(4) 0.5936(3) 0.0710(14) Uani 1 1 d . . . . .
H1A H 0.628948 0.529567 0.549042 0.085 Uiso 1 1 calc R . . . .
C2A C 0.5148(4) 0.5302(4) 0.6294(3) 0.0675(13) Uani 1 1 d . . . . .
H2AA H 0.553806 0.582370 0.669158 0.081 Uiso 1 1 calc R . . . .
H2AB H 0.483718 0.477884 0.661453 0.081 Uiso 1 1 calc R . . . .
C3A C 0.4033(5) 0.5767(4) 0.5700(4) 0.0863(18) Uani 1 1 d . . . . .
H3AA H 0.384587 0.640912 0.593787 0.104 Uiso 1 1 calc R . . . .
H3AB H 0.427142 0.591945 0.517562 0.104 Uiso 1 1 calc R . . . .
C4A C 0.2854(5) 0.5149(4) 0.5497(5) 0.094(2) Uani 1 1 d . . . . .
C5A C 0.3075(5) 0.4093(4) 0.5237(4) 0.0794(16) Uani 1 1 d . . . . .
H5AA H 0.380280 0.384496 0.566399 0.095 Uiso 1 1 calc R . . . .
C6A C 0.3484(7) 0.4071(5) 0.4412(4) 0.102(2) Uani 1 1 d . . . . .
H6AA H 0.274642 0.398701 0.395053 0.123 Uiso 1 1 calc R . . . .
H6AB H 0.387397 0.471732 0.433503 0.123 Uiso 1 1 calc R . . . .
C7A C 0.4408(8) 0.3220(5) 0.4384(4) 0.102(2) Uani 1 1 d . . . . .
H7AA H 0.421306 0.264665 0.470601 0.123 Uiso 1 1 calc R . . . .
H7AB H 0.430548 0.299948 0.380378 0.123 Uiso 1 1 calc R . . . .
C8A C 0.5709(7) 0.3517(4) 0.4717(4) 0.0855(17) Uani 1 1 d . . . . .
C9A C 0.6151(5) 0.3747(4) 0.5622(3) 0.0753(15) Uani 1 1 d . . . . .
H9A H 0.570274 0.331161 0.594269 0.090 Uiso 1 1 calc R . . . .
C11A C 0.7415(5) 0.4643(6) 0.6550(4) 0.0923(19) Uani 1 1 d . . . . .
C12A C 0.7322(6) 0.4368(8) 0.7403(4) 0.117(2) Uani 1 1 d . . . . .
H12A H 0.708697 0.495715 0.767975 0.175 Uiso 1 1 calc GR . . . .
H12B H 0.812472 0.411970 0.771668 0.175 Uiso 1 1 calc GR . . . .
H12C H 0.669465 0.384714 0.737206 0.175 Uiso 1 1 calc GR . . . .
C13A C 0.8359(7) 0.5469(9) 0.6550(7) 0.155(4) Uani 1 1 d . . . . .
H13A H 0.846276 0.556799 0.598617 0.232 Uiso 1 1 calc GR . . . .
H13B H 0.915484 0.527907 0.691280 0.232 Uiso 1 1 calc GR . . . .
H13C H 0.806765 0.608982 0.675059 0.232 Uiso 1 1 calc GR . . . .
C14A C 0.1836(8) 0.5730(6) 0.4885(8) 0.172(5) Uani 1 1 d . . . . .
H14A H 0.102143 0.547768 0.491700 0.258 Uiso 1 1 calc GR . . . .
H14B H 0.194508 0.564235 0.432156 0.258 Uiso 1 1 calc GR . . . .
H14C H 0.189577 0.644085 0.502835 0.258 Uiso 1 1 calc GR . . . .
C15A C 0.6464(10) 0.3561(6) 0.4208(5) 0.130(3) Uani 1 1 d . . . . .
H15A H 0.616485 0.340257 0.363937 0.156 Uiso 1 1 calc R . . . .
H15B H 0.730415 0.375002 0.441172 0.156 Uiso 1 1 calc R . . . .
C10A C 0.7552(6) 0.3728(6) 0.6036(5) 0.107(2) Uani 1 1 d . . . . .
H10E H 0.781554 0.312250 0.637177 0.128 Uiso 1 1 calc R . . . .
H10F H 0.808438 0.384221 0.564382 0.128 Uiso 1 1 calc R . . . .
C10B C 0.0861(7) 0.3423(6) 0.4535(5) 0.114(2) Uani 1 1 d . . . . .
H10C H 0.046390 0.407336 0.458632 0.137 Uiso 0.5 1 calc R . P D 2
H10D H 0.115724 0.345121 0.401873 0.137 Uiso 0.5 1 calc R . P D 2
H10A H 0.012292 0.349405 0.476699 0.137 Uiso 0.5 1 calc R . P E 1
H10B H 0.092080 0.403102 0.420883 0.137 Uiso 0.5 1 calc R . P E 1
C11B C 0.0692(14) 0.2607(12) 0.4009(8) 0.094(4) Uani 0.5 1 d . . P F 1
H11A H 0.059393 0.200480 0.433242 0.113 Uiso 0.5 1 calc R . P F 1
H11B H 0.145147 0.251578 0.380268 0.113 Uiso 0.5 1 calc R . P F 1
C12B C -0.0369(17) 0.2669(17) 0.3296(12) 0.128(6) Uani 0.5 1 d . . P F 1
H12D H -0.027484 0.217495 0.288030 0.193 Uiso 0.5 1 calc GR . P F 1
H12E H -0.040844 0.333900 0.305488 0.193 Uiso 0.5 1 calc GR . P F 1
H12F H -0.113253 0.253475 0.347460 0.193 Uiso 0.5 1 calc GR . P F 1
C11C C -0.0068(10) 0.2706(12) 0.4416(8) 0.090(4) Uani 0.5 1 d . . P F 2
H11C H -0.047897 0.275654 0.488174 0.107 Uiso 0.5 1 calc R . P F 2
H11D H 0.033236 0.204200 0.445432 0.107 Uiso 0.5 1 calc R . P F 2
C12C C -0.1044(14) 0.2734(16) 0.3637(9) 0.104(5) Uani 0.5 1 d . . P F 2
H12G H -0.073647 0.241487 0.319406 0.155 Uiso 0.5 1 calc GR . P F 2
H12H H -0.126219 0.342908 0.348721 0.155 Uiso 0.5 1 calc GR . P F 2
H12I H -0.177752 0.237706 0.371447 0.155 Uiso 0.5 1 calc GR . P F 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
O1 C4 1.475(6) . ?
O1 C1' 1.346(5) . ?
O2 C7' 1.255(6) . ?
O3 H3 0.8400 . ?
O3 C3' 1.343(6) . ?
O4 C8' 1.229(9) . ?
O5 H5 0.8400 . ?
O5 C5' 1.332(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.511(8) . ?
C1 C9 1.551(10) . ?
C1 C11 1.562(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.549(7) . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 C4 1.533(6) . ?
C4 C5 1.530(6) . ?
C4 C14 1.517(7) . ?
C5 H5B 1.0000 . ?
C5 C6 1.539(7) . ?
C5 C9' 1.537(6) . ?
C6 H6BE 0.9900 . ?
C6 H6BF 0.9900 . ?
C6 H6AC 0.9900 . ?
C6 H6AD 0.9900 . ?
C6 C7 1.578(12) . ?
C6 C7B 1.573(11) . ?
C8 C9 1.515(9) . ?
C8 C15 1.256(9) . ?
C8 C7 1.723(14) . ?
C8 C7B 1.597(11) . ?
C9 H9 1.0000 . ?
C9 C10 1.540(7) . ?
C10 H10G 0.9900 . ?
C10 H10H 0.9900 . ?
C10 C11 1.520(10) . ?
C11 C12 1.520(8) . ?
C11 C13 1.536(9) . ?
C12 H12J 0.9800 . ?
C12 H12K 0.9800 . ?
C12 H12L 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15C 0.9500 . ?
C15 H15D 0.9500 . ?
C1' C2' 1.426(6) . ?
C1' C6' 1.375(6) . ?
C2' C3' 1.402(7) . ?
C2' C7' 1.429(8) . ?
C3' C4' 1.386(8) . ?
C4' C5' 1.405(8) . ?
C4' C8' 1.444(9) . ?
C5' C6' 1.405(6) . ?
C6' C9' 1.507(6) . ?
C7' H7' 0.9500 . ?
C8' H8' 0.9500 . ?
C9' H9' 1.0000 . ?
C9' C10' 1.559(6) . ?
C10' H10I 0.9900 . ?
C10' H10J 0.9900 . ?
C10' C11' 1.518(7) . ?
C11' H11E 0.9900 . ?
C11' H11F 0.9900 . ?
C11' C12' 1.512(8) . ?
C12' H12M 0.9800 . ?
C12' H12N 0.9800 . ?
C12' H12O 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
O1A C1'A 1.337(8) . ?
O1A C4A 1.479(9) . ?
O2A C7'A 1.238(11) . ?
O3A H3A 0.8400 . ?
O3A C3'A 1.339(9) . ?
O4A C8'A 1.225(12) . ?
O5A H5A 0.8400 . ?
O5A C5'A 1.334(8) . ?
C1'A C2'A 1.392(11) . ?
C1'A C6'A 1.381(9) . ?
C2'A C3'A 1.414(12) . ?
C2'A C7'A 1.446(12) . ?
C3'A C4'A 1.383(12) . ?
C4'A C5'A 1.405(10) . ?
C4'A C8'A 1.452(12) . ?
C5'A C6'A 1.404(9) . ?
C6'A C9'A 1.498(9) . ?
C7'A H7'A 0.9500 . ?
C8'A H8'A 0.9500 . ?
C9'A H9'A 1.0000 . ?
C9'A C5A 1.534(8) . ?
C9'A C10B 1.544(9) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.505(7) . ?
C1A C9A 1.560(8) . ?
C1A C11A 1.561(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.525(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.520(8) . ?
C4A C5A 1.516(9) . ?
C4A C14A 1.544(9) . ?
C5A H5AA 1.0000 . ?
C5A C6A 1.544(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.543(10) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.477(10) . ?
C8A C9A 1.501(9) . ?
C8A C15A 1.326(9) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.547(9) . ?
C11A C12A 1.493(10) . ?
C11A C13A 1.525(11) . ?
C11A C10A 1.523(10) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9500 . ?
C15A H15B 0.9500 . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.386(15) . ?
C10B C11C 1.391(13) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.47(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C11C C12C 1.483(18) . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 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 C4 120.2(3) . . ?
C3' O3 H3 109.5 . . ?
C5' O5 H5 109.5 . . ?
C2 C1 H1 108.2 . . ?
C2 C1 C9 126.2(5) . . ?
C2 C1 C11 116.6(5) . . ?
C9 C1 H1 108.2 . . ?
C9 C1 C11 87.4(5) . . ?
C11 C1 H1 108.2 . . ?
C1 C2 H2A 107.4 . . ?
C1 C2 H2B 107.4 . . ?
C1 C2 C3 119.8(4) . . ?
H2A C2 H2B 106.9 . . ?
C3 C2 H2A 107.4 . . ?
C3 C2 H2B 107.4 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 H3C 108.2 . . ?
H3B C3 H3C 107.3 . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 H3B 108.2 . . ?
C4 C3 H3C 108.2 . . ?
O1 C4 C3 102.1(4) . . ?
O1 C4 C5 108.5(3) . . ?
O1 C4 C14 105.3(4) . . ?
C5 C4 C3 113.3(4) . . ?
C14 C4 C3 109.9(4) . . ?
C14 C4 C5 116.3(4) . . ?
C4 C5 H5B 106.0 . . ?
C4 C5 C6 114.2(4) . . ?
C4 C5 C9' 112.7(3) . . ?
C6 C5 H5B 106.0 . . ?
C9' C5 H5B 106.0 . . ?
C9' C5 C6 111.3(4) . . ?
C5 C6 H6BE 110.2 . . ?
C5 C6 H6BF 110.2 . . ?
C5 C6 H6AC 106.1 . . ?
C5 C6 H6AD 106.1 . . ?
C5 C6 C7 124.8(5) . . ?
C5 C6 C7B 107.8(5) . . ?
H6BE C6 H6BF 108.5 . . ?
H6AC C6 H6AD 106.3 . . ?
C7 C6 H6AC 106.1 . . ?
C7 C6 H6AD 106.1 . . ?
C7B C6 H6BE 110.2 . . ?
C7B C6 H6BF 110.2 . . ?
C9 C8 C7 106.2(7) . . ?
C9 C8 C7B 120.6(5) . . ?
C15 C8 C9 125.1(6) . . ?
C15 C8 C7 115.4(7) . . ?
C15 C8 C7B 108.3(7) . . ?
C1 C9 H9 108.6 . . ?
C8 C9 C1 122.6(6) . . ?
C8 C9 H9 108.6 . . ?
C8 C9 C10 118.5(5) . . ?
C10 C9 C1 88.1(5) . . ?
C10 C9 H9 108.6 . . ?
C9 C10 H10G 113.8 . . ?
C9 C10 H10H 113.8 . . ?
H10G C10 H10H 111.0 . . ?
C11 C10 C9 89.2(5) . . ?
C11 C10 H10G 113.8 . . ?
C11 C10 H10H 113.8 . . ?
C10 C11 C1 88.4(5) . . ?
C10 C11 C12 112.3(6) . . ?
C10 C11 C13 118.4(5) . . ?
C12 C11 C1 113.5(4) . . ?
C12 C11 C13 108.6(6) . . ?
C13 C11 C1 114.7(5) . . ?
C11 C12 H12J 109.5 . . ?
C11 C12 H12K 109.5 . . ?
C11 C12 H12L 109.5 . . ?
H12J C12 H12K 109.5 . . ?
H12J C12 H12L 109.5 . . ?
H12K C12 H12L 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 . . ?
C4 C14 H14D 109.5 . . ?
C4 C14 H14E 109.5 . . ?
C4 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C8 C15 H15C 120.0 . . ?
C8 C15 H15D 120.0 . . ?
H15C C15 H15D 120.0 . . ?
O1 C1' C2' 114.6(4) . . ?
O1 C1' C6' 123.2(4) . . ?
C6' C1' C2' 122.2(4) . . ?
C1' C2' C7' 120.7(5) . . ?
C3' C2' C1' 118.3(5) . . ?
C3' C2' C7' 120.9(5) . . ?
O3 C3' C2' 119.7(5) . . ?
O3 C3' C4' 119.1(5) . . ?
C4' C3' C2' 121.2(5) . . ?
C3' C4' C5' 118.0(4) . . ?
C3' C4' C8' 121.4(6) . . ?
C5' C4' C8' 120.6(6) . . ?
O5 C5' C4' 120.0(4) . . ?
O5 C5' C6' 116.7(5) . . ?
C4' C5' C6' 123.3(5) . . ?
C1' C6' C5' 116.8(4) . . ?
C1' C6' C9' 122.1(4) . . ?
C5' C6' C9' 120.9(4) . . ?
O2 C7' C2' 122.1(6) . . ?
O2 C7' H7' 118.9 . . ?
C2' C7' H7' 118.9 . . ?
O4 C8' C4' 124.8(7) . . ?
O4 C8' H8' 117.6 . . ?
C4' C8' H8' 117.6 . . ?
C5 C9' H9' 106.0 . . ?
C5 C9' C10' 117.3(4) . . ?
C6' C9' C5 108.2(3) . . ?
C6' C9' H9' 106.0 . . ?
C6' C9' C10' 112.4(3) . . ?
C10' C9' H9' 106.0 . . ?
C9' C10' H10I 108.7 . . ?
C9' C10' H10J 108.7 . . ?
H10I C10' H10J 107.6 . . ?
C11' C10' C9' 114.2(4) . . ?
C11' C10' H10I 108.7 . . ?
C11' C10' H10J 108.7 . . ?
C10' C11' H11E 109.0 . . ?
C10' C11' H11F 109.0 . . ?
H11E C11' H11F 107.8 . . ?
C12' C11' C10' 113.0(5) . . ?
C12' C11' H11E 109.0 . . ?
C12' C11' H11F 109.0 . . ?
C11' C12' H12M 109.5 . . ?
C11' C12' H12N 109.5 . . ?
C11' C12' H12O 109.5 . . ?
H12M C12' H12N 109.5 . . ?
H12M C12' H12O 109.5 . . ?
H12N C12' H12O 109.5 . . ?
C6 C7 C8 101.8(7) . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
H7A C7 H7B 109.3 . . ?
C6 C7B C8 108.0(7) . . ?
C6 C7B H7BA 110.1 . . ?
C6 C7B H7BB 110.1 . . ?
C8 C7B H7BA 110.1 . . ?
C8 C7B H7BB 110.1 . . ?
H7BA C7B H7BB 108.4 . . ?
C1'A O1A C4A 122.3(5) . . ?
C3'A O3A H3A 109.5 . . ?
C5'A O5A H5A 109.5 . . ?
O1A C1'A C2'A 113.8(7) . . ?
O1A C1'A C6'A 122.8(7) . . ?
C6'A C1'A C2'A 123.4(7) . . ?
C1'A C2'A C3'A 117.9(7) . . ?
C1'A C2'A C7'A 123.0(9) . . ?
C3'A C2'A C7'A 119.1(9) . . ?
O3A C3'A C2'A 119.9(9) . . ?
O3A C3'A C4'A 119.0(10) . . ?
C4'A C3'A C2'A 121.1(8) . . ?
C3'A C4'A C5'A 118.4(8) . . ?
C3'A C4'A C8'A 122.8(9) . . ?
C5'A C4'A C8'A 118.8(9) . . ?
O5A C5'A C4'A 120.6(6) . . ?
O5A C5'A C6'A 116.9(7) . . ?
C6'A C5'A C4'A 122.4(7) . . ?
C1'A C6'A C5'A 116.7(7) . . ?
C1'A C6'A C9'A 121.8(6) . . ?
C5'A C6'A C9'A 121.4(6) . . ?
O2A C7'A C2'A 122.3(11) . . ?
O2A C7'A H7'A 118.9 . . ?
C2'A C7'A H7'A 118.9 . . ?
O4A C8'A C4'A 125.0(9) . . ?
O4A C8'A H8'A 117.5 . . ?
C4'A C8'A H8'A 117.5 . . ?
C6'A C9'A H9'A 106.5 . . ?
C6'A C9'A C5A 107.7(5) . . ?
C6'A C9'A C10B 112.1(6) . . ?
C5A C9'A H9'A 106.5 . . ?
C5A C9'A C10B 116.8(5) . . ?
C10B C9'A H9'A 106.5 . . ?
C2A C1A H1A 108.0 . . ?
C2A C1A C9A 125.5(4) . . ?
C2A C1A C11A 116.6(5) . . ?
C9A C1A H1A 108.0 . . ?
C9A C1A C11A 89.0(5) . . ?
C11A C1A H1A 108.0 . . ?
C1A C2A H2AA 107.8 . . ?
C1A C2A H2AB 107.8 . . ?
C1A C2A C3A 118.0(5) . . ?
H2AA C2A H2AB 107.1 . . ?
C3A C2A H2AA 107.8 . . ?
C3A C2A H2AB 107.8 . . ?
C2A C3A H3AA 108.1 . . ?
C2A C3A H3AB 108.1 . . ?
H3AA C3A H3AB 107.3 . . ?
C4A C3A C2A 116.6(5) . . ?
C4A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
O1A C4A C3A 103.0(5) . . ?
O1A C4A C5A 109.5(5) . . ?
O1A C4A C14A 106.2(7) . . ?
C3A C4A C14A 109.4(6) . . ?
C5A C4A C3A 112.6(5) . . ?
C5A C4A C14A 115.2(6) . . ?
C9'A C5A H5AA 105.4 . . ?
C9'A C5A C6A 113.1(5) . . ?
C4A C5A C9'A 114.6(5) . . ?
C4A C5A H5AA 105.4 . . ?
C4A C5A C6A 111.8(5) . . ?
C6A C5A H5AA 105.4 . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A C5A 112.2(5) . . ?
C7A C6A H6AA 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A C6A 112.9(5) . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C7A C8A C9A 119.6(5) . . ?
C15A C8A C7A 118.8(7) . . ?
C15A C8A C9A 121.6(7) . . ?
C1A C9A H9A 109.2 . . ?
C8A C9A C1A 120.2(5) . . ?
C8A C9A H9A 109.2 . . ?
C8A C9A C10A 120.1(5) . . ?
C10A C9A C1A 87.2(5) . . ?
C10A C9A H9A 109.2 . . ?
C12A C11A C1A 114.2(5) . . ?
C12A C11A C13A 112.3(7) . . ?
C12A C11A C10A 111.9(7) . . ?
C13A C11A C1A 113.2(7) . . ?
C10A C11A C1A 88.0(5) . . ?
C10A C11A C13A 115.2(6) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C4A C14A H14A 109.5 . . ?
C4A C14A H14B 109.5 . . ?
C4A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C8A C15A H15A 120.0 . . ?
C8A C15A H15B 120.0 . . ?
H15A C15A H15B 120.0 . . ?
C9A C10A H10E 113.5 . . ?
C9A C10A H10F 113.5 . . ?
C11A C10A C9A 90.8(5) . . ?
C11A C10A H10E 113.5 . . ?
C11A C10A H10F 113.5 . . ?
H10E C10A H10F 110.8 . . ?
C9'A C10B H10C 106.8 . . ?
C9'A C10B H10D 106.8 . . ?
C9'A C10B H10A 108.7 . . ?
C9'A C10B H10B 108.7 . . ?
H10C C10B H10D 106.7 . . ?
H10A C10B H10B 107.6 . . ?
C11B C10B C9'A 114.3(9) . . ?
C11B C10B H10A 108.7 . . ?
C11B C10B H10B 108.7 . . ?
C11C C10B C9'A 122.0(8) . . ?
C11C C10B H10C 106.8 . . ?
C11C C10B H10D 106.8 . . ?
C10B C11B H11A 108.4 . . ?
C10B C11B H11B 108.4 . . ?
C10B C11B C12B 115.5(13) . . ?
H11A C11B H11B 107.5 . . ?
C12B C11B H11A 108.4 . . ?
C12B C11B H11B 108.4 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C11C H11C 107.7 . . ?
C10B C11C H11D 107.7 . . ?
C10B C11C C12C 118.3(12) . . ?
H11C C11C H11D 107.1 . . ?
C12C C11C H11C 107.7 . . ?
C12C C11C H11D 107.7 . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12H 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12H 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 1.78 2.526(7) 147.3 .
O5 H5 O4 0.84 1.84 2.591(6) 148.3 .
O3A H3A O2A 0.84 1.93 2.497(13) 123.5 .
O5A H5A O4A 0.84 1.81 2.556(7) 147.2 .

_olex2_submission_special_instructions 'No special instructions were received'
