# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_Compound_7b
_database_code_depnum_ccdc_archive 'CCDC 1831323'
loop_
_audit_author_name
_audit_author_address
'Ashok N'
;IISER PUNE
India
;
_audit_update_record             
;
2018-03-21 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        'Uridine nucleolipids'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H56 N2 O8'
_chemical_formula_weight         608.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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                   16.404(8)
_cell_length_b                   5.345(3)
_cell_length_c                   38.959(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.154(10)
_cell_angle_gamma                90
_cell_volume                     3396(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3621
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      19.00

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14394
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.051
_diffrn_reflns_theta_max         24.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.727
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.679
_reflns_number_total             4195
_reflns_number_gt                3567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_max     0.830
_reflns_Friedel_fraction_full    0.618

_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.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4195
_refine_ls_number_parameters     391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O4' O 0.4821(2) 0.8624(7) 0.57899(8) 0.0206(10) Uani 1 1 d . . . . .
O3' O 0.4997(2) 0.7215(7) 0.65925(8) 0.0220(10) Uani 1 1 d . . . . .
O5' O 0.3681(3) 1.2521(7) 0.59334(11) 0.0283(11) Uani 1 1 d . . . . .
H5' H 0.3308 1.3301 0.5825 0.042 Uiso 1 1 calc R U . . .
O2' O 0.6149(2) 1.0529(7) 0.65292(8) 0.0218(10) Uani 1 1 d . . . . .
O2 O 0.7112(3) 0.9016(8) 0.56935(9) 0.0270(10) Uani 1 1 d . . . . .
O4 O 0.6702(3) 1.5671(7) 0.49576(9) 0.0296(11) Uani 1 1 d . . . . .
O7 O 0.6712(3) 1.4004(8) 0.63224(10) 0.0318(11) Uani 1 1 d . . . . .
O19 O 0.4859(3) 0.9332(8) 0.70849(9) 0.0331(11) Uani 1 1 d . . . . .
N1 N 0.5900(3) 1.1177(8) 0.56804(10) 0.0180(11) Uani 1 1 d . . . . .
N3 N 0.6867(3) 1.2250(9) 0.53136(10) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.7303 1.1869 0.5221 0.024 Uiso 1 1 calc R U . . .
C2' C 0.5444(3) 1.0809(10) 0.62741(12) 0.0169(13) Uani 1 1 d . . . . .
H2' H 0.5313 1.2581 0.6234 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5693(4) 1.4871(10) 0.53351(12) 0.0198(14) Uani 1 1 d . . . . .
H5 H 0.5385 1.6296 0.5274 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6438(4) 1.4398(11) 0.51841(13) 0.0223(14) Uani 1 1 d . . . . .
C3' C 0.4711(4) 0.9408(10) 0.63893(12) 0.0208(14) Uani 1 1 d . . . . .
H3' H 0.4368 1.0498 0.6517 0.025 Uiso 1 1 calc R U . . .
C1' C 0.5586(4) 0.9505(10) 0.59357(12) 0.0183(13) Uani 1 1 d . . . . .
H1' H 0.5963 0.8094 0.5984 0.022 Uiso 1 1 calc R U . . .
C4' C 0.4244(4) 0.8457(11) 0.60518(13) 0.0209(14) Uani 1 1 d . . . . .
H4' H 0.4097 0.6698 0.6081 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6662(4) 1.0710(11) 0.55719(13) 0.0196(14) Uani 1 1 d . . . . .
C19 C 0.5102(4) 0.7512(11) 0.69416(14) 0.0217(14) Uani 1 1 d . . . . .
C6 C 0.5441(4) 1.3237(10) 0.55653(13) 0.0188(14) Uani 1 1 d . . . . .
H6 H 0.4939 1.3506 0.5650 0.023 Uiso 1 1 calc R U . . .
C5' C 0.3489(4) 0.9890(10) 0.59235(14) 0.0231(15) Uani 1 1 d . . . . .
H5'1 H 0.3301 0.9389 0.5689 0.028 Uiso 1 1 calc R U . . .
H5'2 H 0.3056 0.9546 0.6068 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6770(4) 1.2181(12) 0.65071(14) 0.0237(15) Uani 1 1 d . . . . .
C20 C 0.5536(4) 0.5294(11) 0.71157(13) 0.0273(15) Uani 1 1 d . . . . .
H20A H 0.6056 0.5070 0.7023 0.033 Uiso 1 1 calc R U . . .
H20B H 0.5209 0.3807 0.7060 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7521(4) 1.1460(13) 0.67402(15) 0.0361(17) Uani 1 1 d . . . . .
H8A H 0.7730 1.2957 0.6860 0.043 Uiso 1 1 calc R U . . .
H8B H 0.7933 1.0913 0.6596 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7443(4) 0.9455(12) 0.70091(14) 0.0299(15) Uani 1 1 d . . . . .
H9A H 0.7282 0.7906 0.6891 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7005 0.9928 0.7145 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5695(5) 0.5530(11) 0.75062(14) 0.0380(18) Uani 1 1 d . . . . .
H21A H 0.5176 0.5746 0.7601 0.046 Uiso 1 1 calc R U . . .
H21B H 0.6025 0.7008 0.7563 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6135(5) 0.3244(11) 0.76726(15) 0.0404(19) Uani 1 1 d . . . . .
H22A H 0.6652 0.3041 0.7576 0.048 Uiso 1 1 calc R U . . .
H22B H 0.5805 0.1771 0.7612 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8214(4) 0.8966(13) 0.72542(15) 0.0372(17) Uani 1 1 d . . . . .
H10A H 0.8642 0.8376 0.7121 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8398 1.0533 0.7362 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8730(5) 0.4755(15) 0.80717(15) 0.058(2) Uani 1 1 d . . . . .
H13A H 0.8562 0.3187 0.7960 0.070 Uiso 1 1 calc R U . . .
H13B H 0.8280 0.5325 0.8194 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9458(5) 0.4235(16) 0.83352(16) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.9907 0.3652 0.8213 0.069 Uiso 1 1 calc R U . . .
H14B H 0.9629 0.5804 0.8446 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8104(5) 0.7093(14) 0.75326(15) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.7943 0.5511 0.7424 0.057 Uiso 1 1 calc R U . . .
H11B H 0.7654 0.7647 0.7657 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8850(5) 0.6631(14) 0.77952(15) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.9300 0.6072 0.7672 0.057 Uiso 1 1 calc R U . . .
H12B H 0.9012 0.8210 0.7905 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6305(6) 0.3376(13) 0.80678(16) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.6645 0.4825 0.8130 0.067 Uiso 1 1 calc R U . . .
H23B H 0.5790 0.3600 0.8165 0.067 Uiso 1 1 calc R U . . .
C30 C 0.8734(6) -0.5604(14) 0.98331(17) 0.070(3) Uani 1 1 d . . . . .
H30A H 0.8374 -0.7025 0.9821 0.105 Uiso 1 1 calc R U . . .
H30B H 0.8954 -0.5333 1.0068 0.105 Uiso 1 1 calc R U . . .
H30C H 0.9174 -0.5909 0.9695 0.105 Uiso 1 1 calc R U . . .
C27 C 0.7532(6) -0.1145(13) 0.91680(16) 0.072(3) Uani 1 1 d . . . . .
H27A H 0.7869 0.0312 0.9230 0.087 Uiso 1 1 calc R U . . .
H27B H 0.7025 -0.0960 0.9273 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6733(6) 0.1038(12) 0.82252(15) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.7248 0.0824 0.8128 0.070 Uiso 1 1 calc R U . . .
H24B H 0.6394 -0.0409 0.8160 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7977(6) -0.3476(13) 0.93120(16) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.8450 -0.3758 0.9188 0.078 Uiso 1 1 calc R U . . .
H28B H 0.7614 -0.4903 0.9271 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9330(5) 0.2378(16) 0.86102(16) 0.062(3) Uani 1 1 d . . . . .
H15A H 0.9162 0.0808 0.8499 0.074 Uiso 1 1 calc R U . . .
H15B H 0.8878 0.2957 0.8731 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7335(6) -0.1246(13) 0.87704(16) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.7841 -0.1473 0.8666 0.077 Uiso 1 1 calc R U . . .
H26B H 0.6987 -0.2683 0.8710 0.077 Uiso 1 1 calc R U . . .
C16 C 1.0057(6) 0.1860(15) 0.88768(16) 0.063(3) Uani 1 1 d . . . . .
H16A H 1.0512 0.1303 0.8757 0.076 Uiso 1 1 calc R U . . .
H16B H 1.0219 0.3420 0.8992 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6905(6) 0.1116(13) 0.86219(16) 0.071(3) Uani 1 1 d . . . . .
H25A H 0.7245 0.2558 0.8688 0.086 Uiso 1 1 calc R U . . .
H25B H 0.6390 0.1316 0.8721 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0632(6) -0.0585(16) 0.94136(18) 0.078(3) Uani 1 1 d . . . . .
H18A H 1.1072 -0.1294 0.9302 0.116 Uiso 1 1 calc R U . . .
H18B H 1.0466 -0.1746 0.9581 0.116 Uiso 1 1 calc R U . . .
H18C H 1.0812 0.0943 0.9527 0.116 Uiso 1 1 calc R U . . .
C29 C 0.8265(6) -0.3332(14) 0.97005(16) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.8610 -0.1867 0.9744 0.086 Uiso 1 1 calc R U . . .
H29B H 0.7791 -0.3131 0.9827 0.086 Uiso 1 1 calc R U . . .
C17 C 0.9915(6) -0.0048(17) 0.91473(17) 0.077(3) Uani 1 1 d . . . . .
H17A H 0.9751 -0.1604 0.9032 0.092 Uiso 1 1 calc R U . . .
H17B H 0.9459 0.0513 0.9267 0.092 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
O4' C1' 1.402(7) . ?
O4' C4' 1.467(6) . ?
O3' C19 1.362(6) . ?
O3' C3' 1.464(6) . ?
O5' C5' 1.441(7) . ?
O5' H5' 0.8200 . ?
O2' C7 1.358(7) . ?
O2' C2' 1.449(6) . ?
O2 C2 1.230(6) . ?
O4 C4 1.229(6) . ?
O7 C7 1.209(7) . ?
O19 C19 1.210(7) . ?
N1 C6 1.381(7) . ?
N1 C2 1.384(7) . ?
N1 C1' 1.471(7) . ?
N3 C2 1.370(7) . ?
N3 C4 1.411(7) . ?
N3 H3 0.8600 . ?
C2' C3' 1.525(8) . ?
C2' C1' 1.531(7) . ?
C2' H2' 0.9800 . ?
C5 C6 1.348(7) . ?
C5 C4 1.435(8) . ?
C5 H5 0.9300 . ?
C3' C4' 1.535(8) . ?
C3' H3' 0.9800 . ?
C1' H1' 0.9800 . ?
C4' C5' 1.496(8) . ?
C4' H4' 0.9800 . ?
C19 C20 1.506(8) . ?
C6 H6 0.9300 . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C7 C8 1.500(9) . ?
C20 C21 1.521(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C8 C9 1.513(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.523(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C22 1.527(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.537(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C10 C11 1.501(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 C12 1.500(10) . ?
C13 C14 1.515(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.492(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 C12 1.530(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 C24 1.529(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C30 C29 1.499(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 C28 1.520(10) . ?
C27 C26 1.549(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 C25 1.542(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C15 C16 1.520(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C26 C25 1.529(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C16 C17 1.503(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 C17 1.510(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' O4' C4' 110.8(4) . . ?
C19 O3' C3' 116.5(4) . . ?
C5' O5' H5' 109.5 . . ?
C7 O2' C2' 116.0(4) . . ?
C6 N1 C2 121.6(5) . . ?
C6 N1 C1' 119.0(5) . . ?
C2 N1 C1' 119.3(5) . . ?
C2 N3 C4 126.8(5) . . ?
C2 N3 H3 116.6 . . ?
C4 N3 H3 116.6 . . ?
O2' C2' C3' 110.1(4) . . ?
O2' C2' C1' 111.1(4) . . ?
C3' C2' C1' 103.2(4) . . ?
O2' C2' H2' 110.7 . . ?
C3' C2' H2' 110.7 . . ?
C1' C2' H2' 110.7 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O4 C4 N3 120.4(5) . . ?
O4 C4 C5 125.3(5) . . ?
N3 C4 C5 114.3(5) . . ?
O3' C3' C2' 109.5(5) . . ?
O3' C3' C4' 107.4(4) . . ?
C2' C3' C4' 104.3(4) . . ?
O3' C3' H3' 111.7 . . ?
C2' C3' H3' 111.7 . . ?
C4' C3' H3' 111.7 . . ?
O4' C1' N1 107.0(4) . . ?
O4' C1' C2' 106.8(4) . . ?
N1 C1' C2' 113.7(4) . . ?
O4' C1' H1' 109.7 . . ?
N1 C1' H1' 109.7 . . ?
C2' C1' H1' 109.7 . . ?
O4' C4' C5' 108.0(4) . . ?
O4' C4' C3' 106.0(5) . . ?
C5' C4' C3' 115.8(5) . . ?
O4' C4' H4' 108.9 . . ?
C5' C4' H4' 108.9 . . ?
C3' C4' H4' 108.9 . . ?
O2 C2 N3 122.7(5) . . ?
O2 C2 N1 122.6(5) . . ?
N3 C2 N1 114.6(5) . . ?
O19 C19 O3' 122.8(5) . . ?
O19 C19 C20 126.0(5) . . ?
O3' C19 C20 111.2(5) . . ?
C5 C6 N1 122.5(5) . . ?
C5 C6 H6 118.8 . . ?
N1 C6 H6 118.8 . . ?
O5' C5' C4' 108.7(5) . . ?
O5' C5' H5'1 110.0 . . ?
C4' C5' H5'1 110.0 . . ?
O5' C5' H5'2 110.0 . . ?
C4' C5' H5'2 110.0 . . ?
H5'1 C5' H5'2 108.3 . . ?
O7 C7 O2' 123.4(5) . . ?
O7 C7 C8 125.1(6) . . ?
O2' C7 C8 111.5(5) . . ?
C19 C20 C21 114.1(5) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 C10 115.5(6) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C20 C21 C22 112.4(5) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 114.5(5) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C11 C10 C9 114.3(6) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C13 C14 117.0(7) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C13 116.5(8) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C10 C11 C12 116.2(6) . . ?
C10 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 115.5(7) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C24 C23 C22 113.0(6) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C27 C26 112.4(6) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C23 C24 C25 114.0(6) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.6 . . ?
C27 C28 C29 114.0(6) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.6 . . ?
C14 C15 C16 116.8(8) . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C25 C26 C27 112.8(6) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C17 C16 C15 115.7(8) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C26 C25 C24 112.6(6) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C29 C28 113.0(6) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C16 C17 C18 116.3(9) . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane'
####################################################################### 
# 
# 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_Compound_7c
_database_code_depnum_ccdc_archive 'CCDC 1831324'
loop_
_audit_author_name
_audit_author_address
'Ashok nuthanakanti  '
;IISER PUNE
India
;
_audit_update_record             
;
2018-03-21 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        'uridine dimyristirate'
_chemical_name_common            nucleolipid
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H64 N2 O8'
_chemical_formula_weight         664.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

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                   83.98(4)
_cell_length_b                   7.173(4)
_cell_length_c                   7.066(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.66(2)
_cell_angle_gamma                90
_cell_volume                     4242(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4693
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      24.01

_exptl_crystal_description       Sheet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro-focus x-ray source'
_diffrn_measurement_device_type  'Bruker APEX3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32581
_diffrn_reflns_av_unetI/netI     0.2824
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_limit_h_min       -110
_diffrn_reflns_limit_h_max       110
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9804
_reflns_number_gt                4439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9804
_refine_ls_number_parameters     427
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2197
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2163
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003

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
O2' O 0.57674(4) 0.4179(6) -0.0142(5) 0.0189(10) Uani 1 1 d . . . . .
O5' O 0.57103(5) 0.5558(6) -0.6043(5) 0.0227(10) Uani 1 1 d . . . . .
H5' H 0.564302 0.562292 -0.694908 0.034 Uiso 1 1 calc R U . . .
O3' O 0.59806(4) 0.6806(6) -0.0850(5) 0.0159(9) Uani 1 1 d . . . . .
O4' O 0.56704(4) 0.8169(5) -0.2945(5) 0.0181(10) Uani 1 1 d . . . . .
O21 O 0.62039(4) 0.6961(7) -0.2397(5) 0.0289(11) Uani 1 1 d . . . . .
O7 O 0.58839(4) 0.1919(6) -0.1708(6) 0.0277(10) Uani 1 1 d . . . . .
O2 O 0.54486(4) 0.6396(7) 0.1437(5) 0.0297(12) Uani 1 1 d . . . . .
N3 N 0.52219(5) 0.6029(7) -0.0486(6) 0.0199(12) Uani 1 1 d . . . . .
H3 H 0.516854 0.593853 0.049874 0.024 Uiso 1 1 calc R U . . .
O4 O 0.49899(4) 0.5651(8) -0.2324(5) 0.0393(13) Uani 1 1 d . . . . .
N1 N 0.54650(5) 0.6473(7) -0.1758(6) 0.0227(13) Uani 1 1 d . . . . .
C14 C 0.65335(6) 0.2000(9) 0.9960(7) 0.0191(14) Uani 1 1 d . . . . .
H14A H 0.645197 0.223213 1.082739 0.023 Uiso 1 1 calc R U . . .
H14B H 0.654453 0.066103 0.983201 0.023 Uiso 1 1 calc R U . . .
C29 C 0.70075(6) 0.7000(9) 0.9929(7) 0.0194(14) Uani 1 1 d . . . . .
H29A H 0.699585 0.565933 1.003746 0.023 Uiso 1 1 calc R U . . .
H29B H 0.708964 0.723155 0.906817 0.023 Uiso 1 1 calc R U . . .
C24 C 0.64305(6) 0.7827(9) 0.3478(7) 0.0199(15) Uani 1 1 d . . . . .
H24A H 0.634952 0.765448 0.436553 0.024 Uiso 1 1 calc R U . . .
H24B H 0.644624 0.915793 0.333679 0.024 Uiso 1 1 calc R U . . .
C8 C 0.58919(6) 0.1795(9) 0.1701(7) 0.0210(14) Uani 1 1 d . . . . .
H8A H 0.590461 0.045266 0.164095 0.025 Uiso 1 1 calc R U . . .
H8B H 0.580866 0.206716 0.253474 0.025 Uiso 1 1 calc R U . . .
C21 C 0.61380(6) 0.7184(9) -0.0981(8) 0.0198(14) Uani 1 1 d . . . . .
C12 C 0.63209(6) 0.1974(9) 0.7197(7) 0.0204(14) Uani 1 1 d . . . . .
H12A H 0.633326 0.063352 0.710348 0.025 Uiso 1 1 calc R U . . .
H12B H 0.623897 0.221718 0.805701 0.025 Uiso 1 1 calc R U . . .
C22 C 0.62100(6) 0.7950(9) 0.0852(8) 0.0210(15) Uani 1 1 d . . . . .
H22A H 0.613425 0.779689 0.180596 0.025 Uiso 1 1 calc R U . . .
H22B H 0.622756 0.927579 0.069911 0.025 Uiso 1 1 calc R U . . .
C28 C 0.68500(6) 0.7808(9) 0.9056(7) 0.0187(14) Uani 1 1 d . U . . .
H28A H 0.676812 0.760357 0.992551 0.022 Uiso 1 1 calc R U . . .
H28B H 0.686224 0.914330 0.890881 0.022 Uiso 1 1 calc R U . . .
C2' C 0.57425(6) 0.5204(8) -0.1896(8) 0.0174(14) Uani 1 1 d . . . . .
H2' H 0.569167 0.441035 -0.289998 0.021 Uiso 1 1 calc R U . . .
C25 C 0.65851(6) 0.6981(9) 0.4329(7) 0.0190(14) Uani 1 1 d . . . . .
H25A H 0.666806 0.719052 0.347391 0.023 Uiso 1 1 calc R U . . .
H25B H 0.657130 0.564455 0.445085 0.023 Uiso 1 1 calc R U . . .
C13 C 0.64796(6) 0.2830(9) 0.8023(8) 0.0225(15) Uani 1 1 d . . . . .
H13A H 0.656131 0.261052 0.715441 0.027 Uiso 1 1 calc R U . . .
H13B H 0.646681 0.416749 0.814927 0.027 Uiso 1 1 calc R U . . .
C7 C 0.58462(7) 0.2547(8) -0.0235(9) 0.0183(14) Uani 1 1 d . . . . .
C3' C 0.58922(6) 0.6116(8) -0.2556(7) 0.0170(14) Uani 1 1 d . . . . .
H3' H 0.595519 0.526376 -0.328117 0.020 Uiso 1 1 calc R U . . .
C30 C 0.70633(6) 0.7772(9) 1.1856(8) 0.0207(15) Uani 1 1 d . . . . .
H30A H 0.698109 0.755304 1.271774 0.025 Uiso 1 1 calc R U . . .
H30B H 0.707696 0.910946 1.174845 0.025 Uiso 1 1 calc R U . . .
C16 C 0.67470(6) 0.1958(9) 1.2730(7) 0.0186(14) Uani 1 1 d . . . . .
H16A H 0.675933 0.062232 1.258384 0.022 Uiso 1 1 calc R U . . .
H16B H 0.666528 0.216462 1.360206 0.022 Uiso 1 1 calc R U . . .
C27 C 0.67944(6) 0.6975(9) 0.7146(7) 0.0183(13) Uani 1 1 d . . . . .
H27A H 0.678137 0.564106 0.729838 0.022 Uiso 1 1 calc R U . . .
H27B H 0.687707 0.716604 0.628339 0.022 Uiso 1 1 calc R U . . .
C11 C 0.62665(6) 0.2753(9) 0.5239(8) 0.0217(15) Uani 1 1 d . . . . .
H11A H 0.634831 0.251561 0.437587 0.026 Uiso 1 1 calc R U . . .
H11B H 0.625295 0.409207 0.532963 0.026 Uiso 1 1 calc R U . . .
C23 C 0.63682(6) 0.7039(9) 0.1576(7) 0.0184(14) Uani 1 1 d . . . . .
H23A H 0.635273 0.570549 0.169483 0.022 Uiso 1 1 calc R U . . .
H23B H 0.644659 0.724235 0.066221 0.022 Uiso 1 1 calc R U . . .
C15 C 0.66919(6) 0.2811(9) 1.0799(7) 0.0195(14) Uani 1 1 d . . . . .
H15A H 0.668051 0.414822 1.094322 0.023 Uiso 1 1 calc R U . . .
H15B H 0.677318 0.259417 0.992389 0.023 Uiso 1 1 calc R U . . .
C19 C 0.71192(6) 0.2782(9) 1.6309(8) 0.0273(16) Uani 1 1 d . . . . .
H19A H 0.710591 0.411643 1.645211 0.033 Uiso 1 1 calc R U . . .
H19B H 0.719871 0.258417 1.540766 0.033 Uiso 1 1 calc R U . . .
C10 C 0.61087(6) 0.1870(9) 0.4439(7) 0.0230(14) Uani 1 1 d . . . . .
H10A H 0.602777 0.207089 0.532205 0.028 Uiso 1 1 calc R U . . .
H10B H 0.612322 0.053570 0.430727 0.028 Uiso 1 1 calc R U . . .
C4' C 0.58226(6) 0.7712(8) -0.3738(8) 0.0175(14) Uani 1 1 d . . . . .
H4' H 0.589442 0.878762 -0.357684 0.021 Uiso 1 1 calc R U . . .
C31 C 0.72194(6) 0.6924(10) 1.2703(8) 0.0218(14) Uani 1 1 d . U . . .
H31A H 0.730266 0.720889 1.187393 0.026 Uiso 1 1 calc R U . . .
H31B H 0.720751 0.557924 1.272936 0.026 Uiso 1 1 calc R U . . .
C2 C 0.53839(6) 0.6310(9) -0.0164(8) 0.0200(15) Uani 1 1 d . . . . .
C9 C 0.60514(6) 0.2708(9) 0.2493(8) 0.0209(15) Uani 1 1 d . . . . .
H9A H 0.613224 0.250878 0.160800 0.025 Uiso 1 1 calc R U . . .
H9B H 0.603629 0.404097 0.262303 0.025 Uiso 1 1 calc R U . . .
C26 C 0.66381(6) 0.7783(9) 0.6246(8) 0.0206(15) Uani 1 1 d . . . . .
H26A H 0.665032 0.912068 0.611839 0.025 Uiso 1 1 calc R U . . .
H26B H 0.655484 0.756682 0.709495 0.025 Uiso 1 1 calc R U . . .
C18 C 0.69612(6) 0.1947(9) 1.5504(7) 0.0209(14) Uani 1 1 d . . . . .
H18A H 0.688062 0.216416 1.638799 0.025 Uiso 1 1 calc R U . . .
H18B H 0.697350 0.061033 1.536966 0.025 Uiso 1 1 calc R U . . .
C32 C 0.72731(6) 0.7587(10) 1.4688(8) 0.0258(16) Uani 1 1 d . . . . .
H32A H 0.728827 0.892724 1.466211 0.031 Uiso 1 1 calc R U . . .
H32B H 0.718931 0.732764 1.551807 0.031 Uiso 1 1 calc R U . . .
C17 C 0.69046(6) 0.2780(9) 1.3580(8) 0.0213(15) Uani 1 1 d . . . . .
H17A H 0.698601 0.257382 1.270448 0.026 Uiso 1 1 calc R U . . .
H17B H 0.689201 0.411594 1.372112 0.026 Uiso 1 1 calc R U . . .
C4 C 0.51373(7) 0.5879(11) -0.2215(8) 0.0335(18) Uani 1 1 d . . . . .
C5' C 0.57916(6) 0.7297(8) -0.5811(8) 0.0178(14) Uani 1 1 d . . . . .
H5'1 H 0.572704 0.828007 -0.642483 0.021 Uiso 1 1 calc R U . . .
H5'2 H 0.589200 0.724039 -0.639841 0.021 Uiso 1 1 calc R U . . .
C1' C 0.56377(6) 0.6876(9) -0.1556(8) 0.0212(14) Uani 1 1 d . . . . .
H1' H 0.566727 0.739699 -0.029422 0.025 Uiso 1 1 calc R U . . .
C33 C 0.74276(6) 0.6674(9) 1.5509(8) 0.0253(15) Uani 1 1 d . . . . .
H33A H 0.751221 0.700235 1.471479 0.030 Uiso 1 1 calc R U . . .
H33B H 0.741419 0.533155 1.544191 0.030 Uiso 1 1 calc R U . . .
C34 C 0.74798(7) 0.7190(11) 1.7515(8) 0.0370(19) Uani 1 1 d . . . . .
H34A H 0.748921 0.852048 1.761741 0.055 Uiso 1 1 calc R U . . .
H34B H 0.758140 0.662541 1.787617 0.055 Uiso 1 1 calc R U . . .
H34C H 0.740232 0.675457 1.833939 0.055 Uiso 1 1 calc R U . . .
C20 C 0.71809(7) 0.1960(10) 1.8221(8) 0.0298(16) Uani 1 1 d . . . . .
H20A H 0.710430 0.217962 1.913358 0.045 Uiso 1 1 calc R U . . .
H20B H 0.728045 0.254121 1.864549 0.045 Uiso 1 1 calc R U . . .
H20C H 0.719681 0.064286 1.808815 0.045 Uiso 1 1 calc R U . . .
C6 C 0.53888(7) 0.6300(12) -0.3551(8) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.544845 0.640223 -0.459928 0.051 Uiso 1 1 calc R U . . .
C5 C 0.52320(7) 0.5991(12) -0.3826(8) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.518394 0.584884 -0.504993 0.056 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
O2' C7 1.349(7) . ?
O2' C2' 1.442(6) . ?
O5' C5' 1.425(7) . ?
O5' H5' 0.8200 . ?
O3' C21 1.360(6) . ?
O3' C3' 1.450(6) . ?
O4' C1' 1.393(7) . ?
O4' C4' 1.474(6) . ?
O21 C21 1.193(6) . ?
O7 C7 1.200(7) . ?
O2 C2 1.216(6) . ?
N3 C2 1.376(6) . ?
N3 C4 1.367(7) . ?
N3 H3 0.8600 . ?
O4 C4 1.245(6) . ?
N1 C6 1.377(7) . ?
N1 C2 1.368(7) . ?
N1 C1' 1.475(6) . ?
C14 C15 1.527(7) . ?
C14 C13 1.527(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C29 C30 1.509(7) . ?
C29 C28 1.528(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C24 C23 1.512(7) . ?
C24 C25 1.513(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C8 C7 1.492(8) . ?
C8 C9 1.554(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 C22 1.489(8) . ?
C12 C11 1.527(7) . ?
C12 C13 1.539(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C22 C23 1.531(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 C27 1.514(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C2' C1' 1.518(8) . ?
C2' C3' 1.524(7) . ?
C2' H2' 0.9800 . ?
C25 C26 1.505(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3' C4' 1.507(8) . ?
C3' H3' 0.9800 . ?
C30 C31 1.523(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C16 C15 1.532(7) . ?
C16 C17 1.527(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C27 C26 1.526(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C11 C10 1.535(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 C18 1.523(7) . ?
C19 C20 1.526(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 C9 1.542(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4' C5' 1.497(7) . ?
C4' H4' 0.9800 . ?
C31 C32 1.514(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C18 C17 1.525(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C32 C33 1.525(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 C5 1.443(8) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C1' H1' 0.9800 . ?
C33 C34 1.496(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 C5 1.334(8) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?

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
C7 O2' C2' 116.0(4) . . ?
C5' O5' H5' 109.5 . . ?
C21 O3' C3' 116.5(4) . . ?
C1' O4' C4' 110.3(4) . . ?
C2 N3 C4 126.5(5) . . ?
C2 N3 H3 116.8 . . ?
C4 N3 H3 116.8 . . ?
C6 N1 C2 121.7(5) . . ?
C6 N1 C1' 119.1(4) . . ?
C2 N1 C1' 119.3(4) . . ?
C15 C14 C13 112.7(5) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C30 C29 C28 114.9(5) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C23 C24 C25 115.3(5) . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C7 C8 C9 109.1(5) . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O21 C21 O3' 123.4(5) . . ?
O21 C21 C22 126.6(5) . . ?
O3' C21 C22 110.0(5) . . ?
C11 C12 C13 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C21 C22 C23 114.4(5) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C27 C28 C29 113.8(5) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O2' C2' C1' 108.2(4) . . ?
O2' C2' C3' 114.6(4) . . ?
C1' C2' C3' 102.3(5) . . ?
O2' C2' H2' 110.5 . . ?
C1' C2' H2' 110.5 . . ?
C3' C2' H2' 110.5 . . ?
C24 C25 C26 112.7(5) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O7 C7 O2' 122.2(5) . . ?
O7 C7 C8 126.4(6) . . ?
O2' C7 C8 111.1(5) . . ?
O3' C3' C4' 110.5(4) . . ?
O3' C3' C2' 105.8(4) . . ?
C4' C3' C2' 101.7(4) . . ?
O3' C3' H3' 112.7 . . ?
C4' C3' H3' 112.7 . . ?
C2' C3' H3' 112.7 . . ?
C29 C30 C31 113.7(5) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C15 C16 C17 112.6(5) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C28 C27 C26 114.5(5) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C12 C11 C10 111.6(5) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C24 C23 C22 111.5(4) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C14 C15 C16 112.6(5) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C18 C19 C20 113.7(5) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C11 C10 C9 111.4(5) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C3' C4' C5' 114.8(5) . . ?
C3' C4' O4' 105.5(4) . . ?
C5' C4' O4' 109.2(4) . . ?
C3' C4' H4' 109.0 . . ?
C5' C4' H4' 109.0 . . ?
O4' C4' H4' 109.0 . . ?
C30 C31 C32 114.9(5) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
O2 C2 N3 121.5(5) . . ?
O2 C2 N1 123.1(5) . . ?
N3 C2 N1 115.3(5) . . ?
C10 C9 C8 110.7(5) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C27 C26 C25 114.3(5) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C33 C32 C31 113.4(5) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C18 C17 C16 113.4(5) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O4 C4 N3 120.5(5) . . ?
O4 C4 C5 124.6(5) . . ?
N3 C4 C5 114.9(5) . . ?
O5' C5' C4' 109.3(5) . . ?
O5' C5' H5'1 109.8 . . ?
C4' C5' H5'1 109.8 . . ?
O5' C5' H5'2 109.8 . . ?
C4' C5' H5'2 109.8 . . ?
H5'1 C5' H5'2 108.3 . . ?
O4' C1' N1 108.1(4) . . ?
O4' C1' C2' 105.3(4) . . ?
N1 C1' C2' 114.1(5) . . ?
O4' C1' H1' 109.7 . . ?
N1 C1' H1' 109.7 . . ?
C2' C1' H1' 109.7 . . ?
C32 C33 C34 115.4(5) . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C6 N1 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
N1 C6 H6 119.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.073



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane'
