# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1452192'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H37 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         435.54

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0327(2)
_cell_length_b                   9.3726(2)
_cell_length_c                   16.1657(3)
_cell_angle_alpha                77.4010(13)
_cell_angle_beta                 85.4640(14)
_cell_angle_gamma                69.3560(14)
_cell_volume                     1111.49(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.029
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472

_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'D8 goniometer (Bruker AXS Inc.)'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            7640
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             3753
_reflns_number_gt                3124
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1310
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_restrained_S_all      1.221
_refine_ls_number_reflns         3753
_refine_ls_number_parameters     325
_refine_ls_number_restraints     448
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX II ULTRA (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.3C (Bruker AXS Inc.)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL v6.3.1 (Bruker AXS Inc.)'
_computing_publication_material  'Generate Report (Bruker AXS Inc.)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5040(2) 0.86230(19) 0.17329(10) 0.0273(4) Uani d U . D 1.0 . .
C C2 0.3898(3) 0.8866(2) 0.09513(11) 0.0326(4) Uani d U . . 1.0 . .
H H7X 0.4643 0.8904 0.0435 0.039 Uiso calc U . R 1.0 . .
H H3X 0.3496 0.7965 0.1007 0.039 Uiso calc U . R 1.0 . .
C C3 0.2283(3) 1.0350(2) 0.08503(11) 0.0325(4) Uani d U . . 1.0 . .
H H00R 0.1498 1.0357 0.0406 0.039 Uiso calc U . R 1.0 . .
H H00S 0.2675 1.126 0.0663 0.039 Uiso calc U . R 1.0 . .
C C4 0.1231(2) 1.0494(2) 0.16822(11) 0.0287(4) Uani d U . . 1.0 . .
H H00L 0.0576 0.9753 0.1783 0.034 Uiso calc U . R 1.0 A 4
H H00M 0.0339 1.1557 0.1616 0.034 Uiso calc U . R 1.0 A 4
C C5 0.2374(2) 1.01805(19) 0.24687(10) 0.0227(3) Uani d U . . 1.0 B 4
C C6 0.3280(2) 1.13868(18) 0.24683(9) 0.0200(3) Uani d U . . 1.0 B 4
H H008 0.2326 1.2437 0.237 0.024 Uiso calc U . R 1.0 B 4
C C7 0.5856(2) 0.99161(19) 0.16389(10) 0.0250(4) Uani d U . . 1.0 . .
H H00A 0.6836 0.957 0.2052 0.03 Uiso calc U . R 1.0 . .
H H00B 0.6372 1.0071 0.1064 0.03 Uiso calc U . R 1.0 . .
C C8 0.3880(2) 0.85792(19) 0.25538(10) 0.0247(4) Uani d U . . 1.0 . .
C C9 0.4993(2) 0.81488(19) 0.33630(10) 0.0264(4) Uani d U . . 1.0 . .
H H00N 0.4328 0.7756 0.3847 0.032 Uiso calc U . R 1.0 . .
H H00O 0.6112 0.7286 0.3302 0.032 Uiso calc U . R 1.0 . .
C C10 0.5464(2) 0.94771(19) 0.35757(10) 0.0240(3) Uani d U . . 1.0 . .
H H00G 0.5818 0.921 0.4178 0.029 Uiso calc U . R 1.0 C 4
H H00H 0.6488 0.9607 0.3224 0.029 Uiso calc U . R 1.0 C 4
C C11 0.3886(2) 1.10048(18) 0.34141(9) 0.0211(3) Uani d U . . 1.0 B 4
C C12 0.2263(2) 1.07274(18) 0.39097(10) 0.0221(3) Uani d U . . 1.0 . .
H H00C 0.2684 0.9844 0.4406 0.027 Uiso calc U . R 1.0 B 4
C C13 0.1238(2) 1.02831(18) 0.32910(10) 0.0232(3) Uani d U . . 1.0 . .
H H00D 0.1124 0.9247 0.3542 0.028 Uiso calc U . R 1.0 B 4
C C14 -0.0625(2) 1.1568(2) 0.32080(11) 0.0269(4) Uani d U . . 1.0 . .
H H00T -0.0658 1.2437 0.2727 0.032 Uiso calc U . R 1.0 . .
H H00U -0.1553 1.1144 0.3124 0.032 Uiso calc U . R 1.0 . .
C C15 -0.0889(2) 1.2106(2) 0.40466(11) 0.0271(4) Uani d U . . 1.0 . .
H H11X -0.1224 1.1361 0.4503 0.033 Uiso calc U . R 1.0 . .
H H00Q -0.1818 1.3149 0.3999 0.033 Uiso calc U . R 1.0 . .
C C16 0.0932(2) 1.21526(19) 0.42128(10) 0.0242(4) Uani d U . . 1.0 . .
C C17 0.2690(2) 1.37923(19) 0.36359(10) 0.0250(4) Uani d U . . 1.0 . .
H H00I 0.2775 1.4412 0.3056 0.03 Uiso calc U . R 1.0 . .
C C18 0.2819(3) 1.4745(2) 0.42672(11) 0.0314(4) Uani d U . . 1.0 . .
H H8X 0.2609 1.4219 0.4846 0.038 Uiso calc U . R 1.0 . .
H H4X 0.4037 1.4785 0.4248 0.038 Uiso calc U . R 1.0 . .
C C19 0.4270(2) 1.22720(19) 0.37325(10) 0.0232(3) Uani d U . . 1.0 . .
H H00E 0.4606 1.1895 0.4338 0.028 Uiso calc U . R 1.0 B 4
H H00F 0.5296 1.2475 0.3415 0.028 Uiso calc U . R 1.0 B 4
C C20 0.5372(2) 1.2598(2) 0.16959(10) 0.0262(4) Uani d U . . 1.0 . .
H H00J 0.6388 1.2206 0.2092 0.031 Uiso calc U . R 1.0 . .
H H00K 0.4487 1.3528 0.1868 0.031 Uiso calc U . R 1.0 . .
C C21 0.6026(3) 1.3078(2) 0.08041(11) 0.0324(4) Uani d U . . 1.0 . .
H H00V 0.5057 1.3376 0.0399 0.049 Uiso calc U . R 1.0 . .
H H00W 0.7024 1.2203 0.0659 0.049 Uiso calc U . R 1.0 . .
H H9X 0.6419 1.3965 0.078 0.049 Uiso calc U . R 1.0 . .
C C0A 0.6428(4) 0.7009(3) 0.1765(4) 0.0262(8) Uani d U P D 0.773(6) D 1
C C1A 0.9404(4) 0.5594(3) 0.1443(2) 0.0360(7) Uani d U P D 0.773(6) D 1
H H6X 0.9008 0.4949 0.1148 0.043 Uiso calc U P R 0.773(6) D 1
H H2X 0.9747 0.5016 0.2029 0.043 Uiso calc U P R 0.773(6) D 1
C C2A 1.0940(4) 0.5961(4) 0.0985(2) 0.0530(10) Uani d U P D 0.773(6) D 1
H H5X 1.1325 0.659 0.1287 0.079 Uiso calc U P R 0.773(6) D 1
H H1X 1.0578 0.6543 0.0408 0.079 Uiso calc U P R 0.773(6) D 1
H H10X 1.1926 0.4989 0.0959 0.079 Uiso calc U P R 0.773(6) D 1
C C0B 0.6791(11) 0.7175(11) 0.1782(15) 0.028(2) Uani d U P D 0.227(6) D 2
C C1B 0.9940(12) 0.5900(11) 0.1649(6) 0.038(2) Uani d U P D 0.227(6) D 2
H H1B1 0.9809 0.5094 0.2133 0.045 Uiso calc U P R 0.227(6) D 2
H H1B2 1.1011 0.6131 0.1746 0.045 Uiso calc U P R 0.227(6) D 2
C C2B 1.0157(14) 0.5306(11) 0.0856(6) 0.049(3) Uani d U P D 0.227(6) D 2
H H2B1 1.1208 0.4358 0.09 0.073 Uiso calc U P R 0.227(6) D 2
H H2B2 1.0306 0.6099 0.0378 0.073 Uiso calc U P R 0.227(6) D 2
H H2B3 0.91 0.5069 0.0763 0.073 Uiso calc U P R 0.227(6) D 2
N N1 0.45702(18) 1.14039(15) 0.17723(8) 0.0220(3) Uani d U . . 1.0 . .
O O1 0.30538(18) 0.74197(14) 0.25978(8) 0.0314(3) Uani d U . . 1.0 . .
H H002 0.3787 0.6632 0.2443 0.047 Uiso calc U . R 1.0 . .
O O2 0.12744(16) 1.20625(14) 0.50630(7) 0.0293(3) Uani d U . . 1.0 . .
H H003 0.0399 1.2687 0.5269 0.044 Uiso calc U . R 1.0 . .
O O3 0.09934(15) 1.35799(13) 0.36882(7) 0.0249(3) Uani d U . . 1.0 . .
O O4 0.15795(19) 1.62817(15) 0.40972(8) 0.0373(3) Uani d U . . 1.0 . .
H H004 0.1863 1.6783 0.3645 0.056 Uiso calc U . R 1.0 . .
O O0A 0.6165(4) 0.5786(4) 0.2007(2) 0.0379(6) Uani d U P D 0.773(6) D 1
O O1A 0.7980(3) 0.7088(3) 0.14497(18) 0.0306(6) Uani d U P D 0.773(6) D 1
O O0B 0.6620(17) 0.5896(14) 0.2027(10) 0.0379(6) Uani d U P D 0.227(6) D 2
O O1B 0.8385(11) 0.7301(10) 0.1596(7) 0.0342(19) Uani d U P D 0.227(6) D 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C0A . 1.523(3) ?
C1 C7 . 1.544(2) ?
C1 C2 . 1.550(3) ?
C1 C8 . 1.562(2) ?
C1 C0B . 1.566(7) ?
C2 C3 . 1.518(3) ?
C2 H7X . 0.99 ?
C2 H3X . 0.99 ?
C3 C4 . 1.536(2) ?
C3 H00R . 0.99 ?
C3 H00S . 0.99 ?
C4 C5 . 1.542(2) ?
C4 H00L . 0.99 ?
C4 H00M . 0.99 ?
C5 C6 . 1.545(2) ?
C5 C8 . 1.546(2) ?
C5 C13 . 1.553(2) ?
C6 N1 . 1.4699(19) ?
C6 C11 . 1.568(2) ?
C6 H008 . 1.0 ?
C7 N1 . 1.462(2) ?
C7 H00A . 0.99 ?
C7 H00B . 0.99 ?
C8 O1 . 1.447(2) ?
C8 C9 . 1.540(2) ?
C9 C10 . 1.533(2) ?
C9 H00N . 0.99 ?
C9 H00O . 0.99 ?
C10 C11 . 1.528(2) ?
C10 H00G . 0.99 ?
C10 H00H . 0.99 ?
C11 C19 . 1.524(2) ?
C11 C12 . 1.547(2) ?
C12 C16 . 1.537(2) ?
C12 C13 . 1.551(2) ?
C12 H00C . 1.0 ?
C13 C14 . 1.549(2) ?
C13 H00D . 1.0 ?
C14 C15 . 1.521(2) ?
C14 H00T . 0.99 ?
C14 H00U . 0.99 ?
C15 C16 . 1.525(2) ?
C15 H11X . 0.99 ?
C15 H00Q . 0.99 ?
C16 O2 . 1.402(2) ?
C16 O3 . 1.4341(19) ?
C17 O3 . 1.4386(19) ?
C17 C19 . 1.525(2) ?
C17 C18 . 1.526(2) ?
C17 H00I . 1.0 ?
C18 O4 . 1.415(2) ?
C18 H8X . 0.99 ?
C18 H4X . 0.99 ?
C19 H00E . 0.99 ?
C19 H00F . 0.99 ?
C20 N1 . 1.455(2) ?
C20 C21 . 1.524(2) ?
C20 H00J . 0.99 ?
C20 H00K . 0.99 ?
C21 H00V . 0.98 ?
C21 H00W . 0.98 ?
C21 H9X . 0.98 ?
C0A O0A . 1.214(4) ?
C0A O1A . 1.330(4) ?
C1A O1A . 1.465(3) ?
C1A C2A . 1.494(4) ?
C1A H6X . 0.99 ?
C1A H2X . 0.99 ?
C2A H5X . 0.98 ?
C2A H1X . 0.98 ?
C2A H10X . 0.98 ?
C0B O0B . 1.230(8) ?
C0B O1B . 1.332(8) ?
C1B O1B . 1.450(7) ?
C1B C2B . 1.480(8) ?
C1B H1B1 . 0.99 ?
C1B H1B2 . 0.99 ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C2B H2B3 . 0.98 ?
O1 H002 . 0.84 ?
O2 H003 . 0.84 ?
O4 H004 . 0.84 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C0A C1 C7 . . 113.34(19) ?
C0A C1 C2 . . 103.5(3) ?
C7 C1 C2 . . 111.28(13) ?
C0A C1 C8 . . 108.4(2) ?
C7 C1 C8 . . 110.32(13) ?
C2 C1 C8 . . 109.77(14) ?
C7 C1 C0B . . 99.4(5) ?
C2 C1 C0B . . 112.2(9) ?
C8 C1 C0B . . 113.5(8) ?
C3 C2 C1 . . 112.76(14) ?
C3 C2 H7X . . 109.0 ?
C1 C2 H7X . . 109.0 ?
C3 C2 H3X . . 109.0 ?
C1 C2 H3X . . 109.0 ?
H7X C2 H3X . . 107.8 ?
C2 C3 C4 . . 111.75(14) ?
C2 C3 H00R . . 109.3 ?
C4 C3 H00R . . 109.3 ?
C2 C3 H00S . . 109.3 ?
C4 C3 H00S . . 109.3 ?
H00R C3 H00S . . 107.9 ?
C3 C4 C5 . . 114.67(14) ?
C3 C4 H00L . . 108.6 ?
C5 C4 H00L . . 108.6 ?
C3 C4 H00M . . 108.6 ?
C5 C4 H00M . . 108.6 ?
H00L C4 H00M . . 107.6 ?
C4 C5 C6 . . 115.15(13) ?
C4 C5 C8 . . 110.18(14) ?
C6 C5 C8 . . 106.49(13) ?
C4 C5 C13 . . 111.96(13) ?
C6 C5 C13 . . 101.79(12) ?
C8 C5 C13 . . 110.90(12) ?
N1 C6 C5 . . 111.92(12) ?
N1 C6 C11 . . 120.62(13) ?
C5 C6 C11 . . 102.30(12) ?
N1 C6 H008 . . 107.1 ?
C5 C6 H008 . . 107.1 ?
C11 C6 H008 . . 107.1 ?
N1 C7 C1 . . 113.37(13) ?
N1 C7 H00A . . 108.9 ?
C1 C7 H00A . . 108.9 ?
N1 C7 H00B . . 108.9 ?
C1 C7 H00B . . 108.9 ?
H00A C7 H00B . . 107.7 ?
O1 C8 C9 . . 108.02(13) ?
O1 C8 C5 . . 107.40(13) ?
C9 C8 C5 . . 112.62(13) ?
O1 C8 C1 . . 108.96(12) ?
C9 C8 C1 . . 112.18(14) ?
C5 C8 C1 . . 107.51(12) ?
C10 C9 C8 . . 115.39(13) ?
C10 C9 H00N . . 108.4 ?
C8 C9 H00N . . 108.4 ?
C10 C9 H00O . . 108.4 ?
C8 C9 H00O . . 108.4 ?
H00N C9 H00O . . 107.5 ?
C11 C10 C9 . . 111.04(13) ?
C11 C10 H00G . . 109.4 ?
C9 C10 H00G . . 109.4 ?
C11 C10 H00H . . 109.4 ?
C9 C10 H00H . . 109.4 ?
H00G C10 H00H . . 108.0 ?
C19 C11 C10 . . 111.01(13) ?
C19 C11 C12 . . 108.00(13) ?
C10 C11 C12 . . 108.28(12) ?
C19 C11 C6 . . 117.15(13) ?
C10 C11 C6 . . 109.23(13) ?
C12 C11 C6 . . 102.55(12) ?
C16 C12 C11 . . 115.16(13) ?
C16 C12 C13 . . 106.58(13) ?
C11 C12 C13 . . 106.51(12) ?
C16 C12 H00C . . 109.5 ?
C11 C12 H00C . . 109.5 ?
C13 C12 H00C . . 109.5 ?
C14 C13 C12 . . 104.74(13) ?
C14 C13 C5 . . 116.25(13) ?
C12 C13 C5 . . 106.12(12) ?
C14 C13 H00D . . 109.8 ?
C12 C13 H00D . . 109.8 ?
C5 C13 H00D . . 109.8 ?
C15 C14 C13 . . 104.01(13) ?
C15 C14 H00T . . 111.0 ?
C13 C14 H00T . . 111.0 ?
C15 C14 H00U . . 111.0 ?
C13 C14 H00U . . 111.0 ?
H00T C14 H00U . . 109.0 ?
C14 C15 C16 . . 103.13(13) ?
C14 C15 H11X . . 111.1 ?
C16 C15 H11X . . 111.1 ?
C14 C15 H00Q . . 111.1 ?
C16 C15 H00Q . . 111.1 ?
H11X C15 H00Q . . 109.1 ?
O2 C16 O3 . . 111.39(13) ?
O2 C16 C15 . . 114.96(13) ?
O3 C16 C15 . . 105.03(13) ?
O2 C16 C12 . . 109.34(13) ?
O3 C16 C12 . . 111.47(12) ?
C15 C16 C12 . . 104.44(13) ?
O3 C17 C19 . . 113.62(13) ?
O3 C17 C18 . . 111.54(13) ?
C19 C17 C18 . . 110.55(14) ?
O3 C17 H00I . . 106.9 ?
C19 C17 H00I . . 106.9 ?
C18 C17 H00I . . 106.9 ?
O4 C18 C17 . . 112.50(15) ?
O4 C18 H8X . . 109.1 ?
C17 C18 H8X . . 109.1 ?
O4 C18 H4X . . 109.1 ?
C17 C18 H4X . . 109.1 ?
H8X C18 H4X . . 107.8 ?
C17 C19 C11 . . 113.01(13) ?
C17 C19 H00E . . 109.0 ?
C11 C19 H00E . . 109.0 ?
C17 C19 H00F . . 109.0 ?
C11 C19 H00F . . 109.0 ?
H00E C19 H00F . . 107.8 ?
N1 C20 C21 . . 113.60(14) ?
N1 C20 H00J . . 108.8 ?
C21 C20 H00J . . 108.8 ?
N1 C20 H00K . . 108.8 ?
C21 C20 H00K . . 108.8 ?
H00J C20 H00K . . 107.7 ?
C20 C21 H00V . . 109.5 ?
C20 C21 H00W . . 109.5 ?
H00V C21 H00W . . 109.5 ?
C20 C21 H9X . . 109.5 ?
H00V C21 H9X . . 109.5 ?
H00W C21 H9X . . 109.5 ?
O0A C0A O1A . . 122.9(3) ?
O0A C0A C1 . . 125.5(3) ?
O1A C0A C1 . . 111.5(2) ?
O1A C1A C2A . . 106.6(2) ?
O1A C1A H6X . . 110.4 ?
C2A C1A H6X . . 110.4 ?
O1A C1A H2X . . 110.4 ?
C2A C1A H2X . . 110.4 ?
H6X C1A H2X . . 108.6 ?
C1A C2A H5X . . 109.5 ?
C1A C2A H1X . . 109.5 ?
H5X C2A H1X . . 109.5 ?
C1A C2A H10X . . 109.5 ?
H5X C2A H10X . . 109.5 ?
H1X C2A H10X . . 109.5 ?
O0B C0B O1B . . 121.3(8) ?
O0B C0B C1 . . 115.9(10) ?
O1B C0B C1 . . 122.8(8) ?
O1B C1B C2B . . 110.3(7) ?
O1B C1B H1B1 . . 109.6 ?
C2B C1B H1B1 . . 109.6 ?
O1B C1B H1B2 . . 109.6 ?
C2B C1B H1B2 . . 109.6 ?
H1B1 C1B H1B2 . . 108.1 ?
C1B C2B H2B1 . . 109.5 ?
C1B C2B H2B2 . . 109.5 ?
H2B1 C2B H2B2 . . 109.5 ?
C1B C2B H2B3 . . 109.5 ?
H2B1 C2B H2B3 . . 109.5 ?
H2B2 C2B H2B3 . . 109.5 ?
C20 N1 C7 . . 112.48(13) ?
C20 N1 C6 . . 114.73(13) ?
C7 N1 C6 . . 118.31(12) ?
C8 O1 H002 . . 109.5 ?
C16 O2 H003 . . 109.5 ?
C16 O3 C17 . . 115.82(12) ?
C18 O4 H004 . . 109.5 ?
C0A O1A C1A . . 115.9(2) ?
C0B O1B C1B . . 119.3(7) ?

