# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_oic266a
_database_code_depnum_ccdc_archive 'CCDC 1858480'
_audit_update_record             
;
2018-07-26 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H39 N3 O6'
_chemical_formula_sum            'C27 H39 N3 O6'
_chemical_formula_weight         501.61

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.8594(4)
_cell_length_b                   7.3763(3)
_cell_length_c                   15.5152(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.469(3)
_cell_angle_gamma                90
_cell_volume                     1241.65(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3119
_cell_measurement_theta_min      4.87
_cell_measurement_theta_max      66.40

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            6309
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         65.991
_diffrn_reflns_theta_full        65.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3609
_reflns_number_gt                2810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)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 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3609
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
O1 O 0.5183(2) 0.4682(4) 0.10993(15) 0.0276(6) Uani 1 1 d . . . . .
O2 O 0.4010(2) 0.1967(4) 0.36067(13) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.8214(2) 0.4857(3) 0.43354(15) 0.0255(6) Uani 1 1 d . . . . .
O4 O 0.7446(2) 0.1799(4) 0.68447(13) 0.0266(6) Uani 1 1 d . . . . .
O5 O 0.9113(2) 0.7041(4) -0.02755(14) 0.0337(7) Uani 1 1 d . . . . .
O6 O 0.8660(2) 0.9740(4) 0.23609(16) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.5499(2) 0.3553(4) 0.18561(16) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.8706(2) 0.3635(4) 0.50048(17) 0.0215(6) Uani 1 1 d . . . . .
N3 N 0.8096(3) 0.8598(4) 0.16849(19) 0.0278(7) Uani 1 1 d . . . . .
C1 C 0.3174(3) 0.6074(5) 0.0838(2) 0.0294(9) Uani 1 1 d . . . . .
H11 H 0.3070 0.6414 0.1442 0.044 Uiso 1 1 calc R U . . .
H12 H 0.2362 0.5903 0.0549 0.044 Uiso 1 1 calc R U . . .
H1 H 0.3619 0.7037 0.0547 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3897(3) 0.4330(5) 0.0803(2) 0.0212(8) Uani 1 1 d . . . . .
H13 H 0.3880 0.3874 0.0196 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3467(3) 0.2841(5) 0.1393(2) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.2567 0.2947 0.1498 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4273(3) 0.3292(5) 0.2216(2) 0.0197(7) Uani 1 1 d . . . . .
H4 H 0.3985 0.4438 0.2487 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4304(3) 0.1751(5) 0.2867(2) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.4704(3) -0.0027(5) 0.2501(2) 0.0242(8) Uani 1 1 d . . . . .
H3 H 0.4039 -0.0937 0.2541 0.029 Uiso 1 1 calc R U . . .
H2 H 0.5445 -0.0482 0.2826 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3804(3) 0.0929(5) 0.1080(2) 0.0226(8) Uani 1 1 d . . . . .
H7 H 0.3126 0.0076 0.1193 0.027 Uiso 1 1 calc R U . . .
H6 H 0.3922 0.0951 0.0451 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4993(3) 0.0294(5) 0.1556(2) 0.0227(8) Uani 1 1 d . . . . .
H8 H 0.5303 -0.0844 0.1291 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5969(3) 0.1783(5) 0.1540(2) 0.0249(8) Uani 1 1 d . . . . .
H10 H 0.6696 0.1412 0.1905 0.030 Uiso 1 1 calc R U . . .
H9 H 0.6238 0.1933 0.0942 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6130(3) 0.5962(5) 0.4158(2) 0.0261(8) Uani 1 1 d . . . . .
H14 H 0.6100 0.6339 0.4762 0.039 Uiso 1 1 calc R U . . .
H22 H 0.5297 0.5664 0.3934 0.039 Uiso 1 1 calc R U . . .
H21 H 0.6463 0.6953 0.3817 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6944(3) 0.4325(5) 0.4095(2) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.6901 0.3853 0.3490 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6644(3) 0.2806(5) 0.4718(2) 0.0202(8) Uani 1 1 d . . . . .
H25 H 0.5772 0.2881 0.4898 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6956(3) 0.0892(5) 0.4387(2) 0.0230(8) Uani 1 1 d . . . . .
H18 H 0.6349 0.0006 0.4591 0.028 Uiso 1 1 calc R U . . .
H17 H 0.6912 0.0882 0.3748 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8253(3) 0.0357(5) 0.4717(2) 0.0221(8) Uani 1 1 d . . . . .
H26 H 0.8536 -0.0752 0.4413 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8226(3) 0.0017(5) 0.5683(2) 0.0241(8) Uani 1 1 d . . . . .
H15 H 0.7690 -0.1034 0.5799 0.029 Uiso 1 1 calc R U . . .
H16 H 0.9066 -0.0249 0.5922 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7571(3) 0.3276(5) 0.5474(2) 0.0204(7) Uani 1 1 d . . . . .
H19 H 0.7304 0.4390 0.5782 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9131(3) 0.1936(5) 0.4580(2) 0.0271(8) Uani 1 1 d . . . . .
H23 H 0.9963 0.1613 0.4818 0.033 Uiso 1 1 calc R U . . .
H24 H 0.9191 0.2155 0.3953 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7729(3) 0.1704(5) 0.6097(2) 0.0203(7) Uani 1 1 d . . . . .
C19 C 1.0762(3) 1.0790(5) 0.2492(2) 0.0269(8) Uani 1 1 d . . . . .
H38 H 1.0753 1.1258 0.1901 0.040 Uiso 1 1 calc R U . . .
H27 H 1.1605 1.0445 0.2675 0.040 Uiso 1 1 calc R U . . .
H37 H 1.0466 1.1730 0.2879 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9935(3) 0.9157(5) 0.2526(2) 0.0251(9) Uani 1 1 d . . . . .
H36 H 1.0023 0.8583 0.3110 0.030 Uiso 1 1 calc R U . . .
C21 C 1.0172(3) 0.7734(5) 0.1827(2) 0.0227(8) Uani 1 1 d . . . . .
H30 H 1.1016 0.7856 0.1602 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9165(3) 0.8302(5) 0.1146(2) 0.0227(8) Uani 1 1 d . . . . .
H39 H 0.9400 0.9456 0.0858 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8917(3) 0.6827(6) 0.0484(2) 0.0254(8) Uani 1 1 d . . . . .
C24 C 0.8485(3) 0.5085(5) 0.0866(2) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.9010 0.4067 0.0686 0.034 Uiso 1 1 calc R U . . .
H28 H 0.7624 0.4833 0.0666 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9908(3) 0.5775(5) 0.2110(3) 0.0339(10) Uani 1 1 d . . . . .
H32 H 1.0480 0.4930 0.1834 0.041 Uiso 1 1 calc R U . . .
H31 H 1.0037 0.5664 0.2743 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8568(3) 0.5288(5) 0.1843(2) 0.0255(8) Uani 1 1 d . . . . .
H35 H 0.8318 0.4137 0.2127 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7731(4) 0.6838(6) 0.2088(2) 0.0325(9) Uani 1 1 d . . . . .
H34 H 0.6871 0.6545 0.1901 0.039 Uiso 1 1 calc R U . . .
H33 H 0.7764 0.6973 0.2724 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.468(4) . ?
O1 C2 1.474(4) . ?
O2 C5 1.215(4) . ?
O3 N2 1.459(4) . ?
O3 C11 1.467(4) . ?
O4 C18 1.215(4) . ?
O5 C23 1.217(4) . ?
O6 N3 1.459(4) . ?
O6 C20 1.462(4) . ?
N1 C4 1.479(4) . ?
N1 C9 1.493(4) . ?
N2 C16 1.482(4) . ?
N2 C17 1.499(4) . ?
N3 C22 1.475(4) . ?
N3 C27 1.502(5) . ?
C1 C2 1.509(5) . ?
C1 H11 0.9800 . ?
C1 H12 0.9800 . ?
C1 H1 0.9800 . ?
C2 C3 1.516(5) . ?
C2 H13 1.0000 . ?
C3 C7 1.541(5) . ?
C3 C4 1.553(4) . ?
C3 H5 1.0000 . ?
C4 C5 1.520(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.501(5) . ?
C6 C8 1.530(5) . ?
C6 H3 0.9900 . ?
C6 H2 0.9900 . ?
C7 C8 1.533(5) . ?
C7 H7 0.9900 . ?
C7 H6 0.9900 . ?
C8 C9 1.527(5) . ?
C8 H8 1.0000 . ?
C9 H10 0.9900 . ?
C9 H9 0.9900 . ?
C10 C11 1.502(5) . ?
C10 H14 0.9800 . ?
C10 H22 0.9800 . ?
C10 H21 0.9800 . ?
C11 C12 1.524(5) . ?
C11 H20 1.0000 . ?
C12 C13 1.545(5) . ?
C12 C16 1.552(4) . ?
C12 H25 1.0000 . ?
C13 C14 1.529(5) . ?
C13 H18 0.9900 . ?
C13 H17 0.9900 . ?
C14 C15 1.521(4) . ?
C14 C17 1.526(5) . ?
C14 H26 1.0000 . ?
C15 C18 1.510(5) . ?
C15 H15 0.9900 . ?
C15 H16 0.9900 . ?
C16 C18 1.514(5) . ?
C16 H19 1.0000 . ?
C17 H23 0.9900 . ?
C17 H24 0.9900 . ?
C19 C20 1.504(5) . ?
C19 H38 0.9800 . ?
C19 H27 0.9800 . ?
C19 H37 0.9800 . ?
C20 C21 1.539(5) . ?
C20 H36 1.0000 . ?
C21 C25 1.540(5) . ?
C21 C22 1.546(4) . ?
C21 H30 1.0000 . ?
C22 C23 1.513(5) . ?
C22 H39 1.0000 . ?
C23 C24 1.498(5) . ?
C24 C26 1.522(5) . ?
C24 H29 0.9900 . ?
C24 H28 0.9900 . ?
C25 C26 1.538(5) . ?
C25 H32 0.9900 . ?
C25 H31 0.9900 . ?
C26 C27 1.520(5) . ?
C26 H35 1.0000 . ?
C27 H34 0.9900 . ?
C27 H33 0.9900 . ?

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
N1 O1 C2 109.6(2) . . ?
N2 O3 C11 109.1(2) . . ?
N3 O6 C20 108.7(2) . . ?
O1 N1 C4 101.1(2) . . ?
O1 N1 C9 107.7(2) . . ?
C4 N1 C9 109.7(3) . . ?
O3 N2 C16 100.0(2) . . ?
O3 N2 C17 108.3(2) . . ?
C16 N2 C17 110.2(3) . . ?
O6 N3 C22 100.2(2) . . ?
O6 N3 C27 108.0(3) . . ?
C22 N3 C27 109.7(3) . . ?
C2 C1 H11 109.5 . . ?
C2 C1 H12 109.5 . . ?
H11 C1 H12 109.5 . . ?
C2 C1 H1 109.5 . . ?
H11 C1 H1 109.5 . . ?
H12 C1 H1 109.5 . . ?
O1 C2 C1 109.0(3) . . ?
O1 C2 C3 104.6(2) . . ?
C1 C2 C3 114.9(3) . . ?
O1 C2 H13 109.4 . . ?
C1 C2 H13 109.4 . . ?
C3 C2 H13 109.4 . . ?
C2 C3 C7 112.9(3) . . ?
C2 C3 C4 99.4(3) . . ?
C7 C3 C4 108.8(3) . . ?
C2 C3 H5 111.7 . . ?
C7 C3 H5 111.7 . . ?
C4 C3 H5 111.7 . . ?
N1 C4 C5 110.7(3) . . ?
N1 C4 C3 101.7(2) . . ?
C5 C4 C3 112.5(3) . . ?
N1 C4 H4 110.6 . . ?
C5 C4 H4 110.6 . . ?
C3 C4 H4 110.6 . . ?
O2 C5 C6 124.3(3) . . ?
O2 C5 C4 122.0(3) . . ?
C6 C5 C4 113.6(3) . . ?
C5 C6 C8 107.6(3) . . ?
C5 C6 H3 110.2 . . ?
C8 C6 H3 110.2 . . ?
C5 C6 H2 110.2 . . ?
C8 C6 H2 110.2 . . ?
H3 C6 H2 108.5 . . ?
C8 C7 C3 109.5(3) . . ?
C8 C7 H7 109.8 . . ?
C3 C7 H7 109.8 . . ?
C8 C7 H6 109.8 . . ?
C3 C7 H6 109.8 . . ?
H7 C7 H6 108.2 . . ?
C9 C8 C6 107.4(3) . . ?
C9 C8 C7 110.1(3) . . ?
C6 C8 C7 107.8(3) . . ?
C9 C8 H8 110.5 . . ?
C6 C8 H8 110.5 . . ?
C7 C8 H8 110.5 . . ?
N1 C9 C8 112.1(3) . . ?
N1 C9 H10 109.2 . . ?
C8 C9 H10 109.2 . . ?
N1 C9 H9 109.2 . . ?
C8 C9 H9 109.2 . . ?
H10 C9 H9 107.9 . . ?
C11 C10 H14 109.5 . . ?
C11 C10 H22 109.5 . . ?
H14 C10 H22 109.5 . . ?
C11 C10 H21 109.5 . . ?
H14 C10 H21 109.5 . . ?
H22 C10 H21 109.5 . . ?
O3 C11 C10 108.5(3) . . ?
O3 C11 C12 105.1(2) . . ?
C10 C11 C12 114.1(3) . . ?
O3 C11 H20 109.7 . . ?
C10 C11 H20 109.7 . . ?
C12 C11 H20 109.7 . . ?
C11 C12 C13 113.9(3) . . ?
C11 C12 C16 99.6(3) . . ?
C13 C12 C16 108.1(3) . . ?
C11 C12 H25 111.6 . . ?
C13 C12 H25 111.6 . . ?
C16 C12 H25 111.6 . . ?
C14 C13 C12 109.6(3) . . ?
C14 C13 H18 109.7 . . ?
C12 C13 H18 109.7 . . ?
C14 C13 H17 109.7 . . ?
C12 C13 H17 109.7 . . ?
H18 C13 H17 108.2 . . ?
C15 C14 C17 107.6(3) . . ?
C15 C14 C13 108.5(3) . . ?
C17 C14 C13 109.2(3) . . ?
C15 C14 H26 110.5 . . ?
C17 C14 H26 110.5 . . ?
C13 C14 H26 110.5 . . ?
C18 C15 C14 107.8(3) . . ?
C18 C15 H15 110.2 . . ?
C14 C15 H15 110.2 . . ?
C18 C15 H16 110.2 . . ?
C14 C15 H16 110.2 . . ?
H15 C15 H16 108.5 . . ?
N2 C16 C18 112.1(3) . . ?
N2 C16 C12 101.2(2) . . ?
C18 C16 C12 111.3(3) . . ?
N2 C16 H19 110.6 . . ?
C18 C16 H19 110.6 . . ?
C12 C16 H19 110.6 . . ?
N2 C17 C14 111.7(3) . . ?
N2 C17 H23 109.3 . . ?
C14 C17 H23 109.3 . . ?
N2 C17 H24 109.3 . . ?
C14 C17 H24 109.3 . . ?
H23 C17 H24 107.9 . . ?
O4 C18 C15 124.2(3) . . ?
O4 C18 C16 122.6(3) . . ?
C15 C18 C16 113.1(3) . . ?
C20 C19 H38 109.5 . . ?
C20 C19 H27 109.5 . . ?
H38 C19 H27 109.5 . . ?
C20 C19 H37 109.5 . . ?
H38 C19 H37 109.5 . . ?
H27 C19 H37 109.5 . . ?
O6 C20 C19 108.7(3) . . ?
O6 C20 C21 105.2(3) . . ?
C19 C20 C21 113.8(3) . . ?
O6 C20 H36 109.7 . . ?
C19 C20 H36 109.7 . . ?
C21 C20 H36 109.7 . . ?
C20 C21 C25 113.6(3) . . ?
C20 C21 C22 99.3(3) . . ?
C25 C21 C22 108.3(3) . . ?
C20 C21 H30 111.6 . . ?
C25 C21 H30 111.6 . . ?
C22 C21 H30 111.6 . . ?
N3 C22 C23 111.7(3) . . ?
N3 C22 C21 101.7(3) . . ?
C23 C22 C21 111.6(3) . . ?
N3 C22 H39 110.5 . . ?
C23 C22 H39 110.5 . . ?
C21 C22 H39 110.5 . . ?
O5 C23 C24 124.4(4) . . ?
O5 C23 C22 122.0(4) . . ?
C24 C23 C22 113.5(3) . . ?
C23 C24 C26 107.6(3) . . ?
C23 C24 H29 110.2 . . ?
C26 C24 H29 110.2 . . ?
C23 C24 H28 110.2 . . ?
C26 C24 H28 110.2 . . ?
H29 C24 H28 108.5 . . ?
C26 C25 C21 109.1(3) . . ?
C26 C25 H32 109.9 . . ?
C21 C25 H32 109.9 . . ?
C26 C25 H31 109.9 . . ?
C21 C25 H31 109.9 . . ?
H32 C25 H31 108.3 . . ?
C27 C26 C24 108.2(3) . . ?
C27 C26 C25 109.0(3) . . ?
C24 C26 C25 107.8(3) . . ?
C27 C26 H35 110.6 . . ?
C24 C26 H35 110.6 . . ?
C25 C26 H35 110.6 . . ?
N3 C27 C26 112.0(3) . . ?
N3 C27 H34 109.2 . . ?
C26 C27 H34 109.2 . . ?
N3 C27 H33 109.2 . . ?
C26 C27 H33 109.2 . . ?
H34 C27 H33 107.9 . . ?

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
C4 H4 O4 1.00 2.58 3.540(4) 160.6 2_656
C6 H3 O4 0.99 2.54 3.489(4) 161.4 2_646
C9 H10 O6 0.99 2.54 3.480(4) 159.0 1_545
C9 H10 N3 0.99 2.60 3.295(5) 126.9 1_545
C10 H14 O2 0.98 2.58 3.557(4) 173.8 2_656
C15 H15 O2 0.99 2.56 3.521(5) 162.3 2_646
C16 H19 O2 1.00 2.58 3.550(4) 163.2 2_656
C17 H23 N2 0.99 2.64 3.425(4) 136.6 2_746
C19 H38 O5 0.98 2.60 3.569(4) 171.4 2_755
C24 H29 O5 0.99 2.63 3.590(4) 164.1 2_745
C27 H34 O1 0.99 2.57 3.489(5) 154.6 .
C27 H34 N1 0.99 2.66 3.435(5) 135.1 .
C3 H5 O5 1.00 2.66 3.284(4) 120.7 2_645
C4 H4 O4 1.00 2.58 3.540(4) 160.6 2_656
C6 H3 O4 0.99 2.54 3.489(4) 161.4 2_646
C9 H10 O6 0.99 2.54 3.480(4) 159.0 1_545
C9 H10 N3 0.99 2.60 3.295(5) 126.9 1_545
C10 H14 O2 0.98 2.58 3.557(4) 173.8 2_656
C15 H15 O2 0.99 2.56 3.521(5) 162.3 2_646
C16 H19 O2 1.00 2.58 3.550(4) 163.2 2_656
C17 H23 N2 0.99 2.64 3.425(4) 136.6 2_746
C19 H38 O5 0.98 2.60 3.569(4) 171.4 2_755
C24 H29 O5 0.99 2.63 3.590(4) 164.1 2_745
C27 H34 O1 0.99 2.57 3.489(5) 154.6 .
C27 H34 N1 0.99 2.66 3.435(5) 135.1 .

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040



