# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190803_retry6
_database_code_depnum_ccdc_archive 'CCDC 1993299'
loop_
_audit_author_name
_audit_author_address
'Yuta Sadamitsu'
;Keio University
Japan
;
_audit_update_record             
;
2020-03-28 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H37 N3 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         523.61
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.8916(8)
_cell_length_b                   10.1278(8)
_cell_length_c                   14.6801(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.829(3)
_cell_angle_gamma                90
_cell_volume                     1453.23(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8874
_cell_measurement_theta_min      2.8962
_cell_measurement_theta_max      24.9326
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560

_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scan'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            13945
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             4943
_reflns_number_gt                4578
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0896
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.347
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     351
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.119
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1882 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
O O1 0.42239(16) 0.54360(17) 0.58528(10) 0.0478(4) Uani d . . . 1 . .
O O2 0.62605(16) 0.63851(15) 0.73863(10) 0.0406(4) Uani d . . . 1 . .
O O3 0.81349(17) 0.53003(19) 0.70576(12) 0.0523(5) Uani d . . . 1 . .
O O4 0.76459(17) 0.32377(15) 0.85714(10) 0.0448(4) Uani d . . . 1 . .
O O5 0.8086(2) 0.14080(18) 0.77774(12) 0.0600(5) Uani d . . . 1 . .
N N1 0.61273(19) 0.42342(18) 0.71237(12) 0.0362(4) Uani d . . . 1 . .
N N2 0.6738(2) 0.30069(19) 0.70954(12) 0.0422(5) Uani d . . . 1 . .
H H2 0.6594 0.2565 0.659 0.051 Uiso calc U . R 1 . .
O O6 0.3284(2) 0.6774(2) 0.47109(13) 0.0714(6) Uani d . . . 1 . .
C C1 0.4714(2) 0.4229(2) 0.72200(13) 0.0332(5) Uani d . . . 1 . .
N N3 0.2009(2) 0.5870(2) 0.57346(14) 0.0474(5) Uani d . . . 1 . .
C C2 0.3798(2) 0.4815(2) 0.65926(14) 0.0361(5) Uani d . . . 1 . .
C C3 0.6955(2) 0.5333(2) 0.71766(14) 0.0356(5) Uani d . . . 1 . .
C C4 0.7552(2) 0.2472(2) 0.78304(15) 0.0397(6) Uani d . . . 1 . .
C C5 0.4368(2) 0.3532(2) 0.80505(14) 0.0371(5) Uani d . . . 1 . .
C C6 0.0133(3) 0.5589(3) 0.37838(18) 0.0527(6) Uani d . . . 1 . .
H H6 0.0972 0.5904 0.3665 0.063 Uiso calc U . R 1 . .
C C7 0.3126(3) 0.6096(2) 0.53639(15) 0.0488(6) Uani d . . . 1 . .
C C8 -0.0220(3) 0.5732(2) 0.46512(16) 0.0448(6) Uani d . . . 1 . .
C C9 0.4484(3) 0.4194(3) 0.88825(16) 0.0512(6) Uani d . . . 1 . .
H H9 0.475 0.5076 0.8914 0.061 Uiso calc U . R 1 . .
C C10 0.2262(2) 0.5009(2) 0.65478(16) 0.0443(6) Uani d . . . 1 . .
C C11 0.1898(3) 0.5724(3) 0.73936(19) 0.0671(8) Uani d . . . 1 . .
H H11A 0.2423 0.6522 0.7494 0.101 Uiso calc U . R 1 . .
H H11B 0.21 0.5164 0.7924 0.101 Uiso calc U . R 1 . .
H H11C 0.094 0.5936 0.7294 0.101 Uiso calc U . R 1 . .
C C12 0.3998(3) 0.2225(3) 0.80244(18) 0.0519(6) Uani d . . . 1 . .
H H12 0.3931 0.1761 0.7473 0.062 Uiso calc U . R 1 . .
C C13 -0.1470(3) 0.5260(3) 0.48071(18) 0.0584(7) Uani d . . . 1 . .
H H13 -0.1722 0.5345 0.5389 0.07 Uiso calc U . R 1 . .
C C14 -0.2356(3) 0.4660(3) 0.4104(2) 0.0649(8) Uani d . . . 1 . .
H H14 -0.32 0.4348 0.4214 0.078 Uiso calc U . R 1 . .
C C15 0.0696(3) 0.6488(3) 0.53926(19) 0.0591(7) Uani d . . . 1 . .
H H15A 0.0869 0.7353 0.5152 0.071 Uiso calc U . R 1 . .
H H15B 0.0205 0.6618 0.5909 0.071 Uiso calc U . R 1 . .
C C16 0.6820(3) 0.7736(2) 0.73271(16) 0.0448(6) Uani d . . . 1 . .
C C17 0.3829(3) 0.2262(3) 0.9622(2) 0.0663(8) Uani d . . . 1 . .
H H17 0.364 0.1835 1.0149 0.08 Uiso calc U . R 1 . .
C C18 0.5662(3) 0.8574(3) 0.7561(2) 0.0694(8) Uani d . . . 1 . .
H H18A 0.4862 0.8431 0.7112 0.104 Uiso calc U . R 1 . .
H H18B 0.5917 0.9489 0.7559 0.104 Uiso calc U . R 1 . .
H H18C 0.5469 0.8338 0.8161 0.104 Uiso calc U . R 1 . .
C C19 -0.0747(3) 0.4984(3) 0.30936(19) 0.0628(8) Uani d . . . 1 . .
H H19 -0.0492 0.4886 0.2513 0.075 Uiso calc U . R 1 . .
C C20 0.8085(3) 0.7904(4) 0.8042(2) 0.0704(8) Uani d . . . 1 . .
H H20A 0.7876 0.7668 0.8638 0.106 Uiso calc U . R 1 . .
H H20B 0.838 0.8807 0.805 0.106 Uiso calc U . R 1 . .
H H20C 0.8801 0.7343 0.7891 0.106 Uiso calc U . R 1 . .
C C21 0.7078(4) 0.8005(3) 0.6361(2) 0.0727(9) Uani d . . . 1 . .
H H21A 0.7867 0.7518 0.6246 0.109 Uiso calc U . R 1 . .
H H21B 0.7236 0.8932 0.6291 0.109 Uiso calc U . R 1 . .
H H21C 0.6296 0.7737 0.5931 0.109 Uiso calc U . R 1 . .
C C22 -0.1983(3) 0.4528(3) 0.3248(2) 0.0616(8) Uani d . . . 1 . .
H H22 -0.2574 0.4127 0.2775 0.074 Uiso calc U . R 1 . .
C C23 0.8589(3) 0.2903(3) 0.94092(17) 0.0553(7) Uani d . . . 1 . .
C C24 0.1463(3) 0.3729(3) 0.6370(3) 0.0751(9) Uani d . . . 1 . .
H H24A 0.05 0.3918 0.6267 0.113 Uiso calc U . R 1 . .
H H24B 0.1672 0.3158 0.6894 0.113 Uiso calc U . R 1 . .
H H24C 0.1711 0.3302 0.5835 0.113 Uiso calc U . R 1 . .
C C25 0.3725(3) 0.1593(3) 0.8808(2) 0.0681(9) Uani d . . . 1 . .
H H25 0.3468 0.0708 0.8782 0.082 Uiso calc U . R 1 . .
C C26 0.4211(3) 0.3562(3) 0.96631(18) 0.0651(8) Uani d . . . 1 . .
H H26 0.4286 0.4018 1.0218 0.078 Uiso calc U . R 1 . .
C C27 0.8138(5) 0.1631(4) 0.9808(2) 0.0915(12) Uani d . . . 1 . .
H H27A 0.717 0.166 0.9816 0.137 Uiso calc U . R 1 . .
H H27B 0.861 0.1523 1.0425 0.137 Uiso calc U . R 1 . .
H H27C 0.8347 0.0902 0.9436 0.137 Uiso calc U . R 1 . .
C C28 1.0027(3) 0.2861(5) 0.9199(2) 0.0948(12) Uani d . . . 1 . .
H H28A 1.0143 0.2089 0.8839 0.142 Uiso calc U . R 1 . .
H H28B 1.0658 0.283 0.9765 0.142 Uiso calc U . R 1 . .
H H28C 1.02 0.3636 0.8859 0.142 Uiso calc U . R 1 . .
C C29 0.8387(4) 0.4055(4) 1.0029(2) 0.0870(12) Uani d . . . 1 . .
H H29A 0.8564 0.4865 0.9729 0.131 Uiso calc U . R 1 . .
H H29B 0.9007 0.3976 1.0598 0.131 Uiso calc U . R 1 . .
H H29C 0.7463 0.4056 1.0154 0.131 Uiso calc U . R 1 . .


_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
O1 C2 . 1.375(3) ?
O1 C7 . 1.379(3) ?
O2 C3 . 1.329(3) ?
O2 C16 . 1.483(3) ?
O3 C3 . 1.207(3) ?
O4 C4 . 1.328(3) ?
O4 C23 . 1.465(3) ?
O5 C4 . 1.208(3) ?
N1 C3 . 1.376(3) ?
N1 N2 . 1.385(3) ?
N1 C1 . 1.427(3) ?
N2 C4 . 1.356(3) ?
N2 H2 . 0.86 ?
O6 C7 . 1.208(3) ?
C1 C2 . 1.329(3) ?
C1 C5 . 1.493(3) ?
N3 C7 . 1.325(3) ?
N3 C15 . 1.460(3) ?
N3 C10 . 1.468(3) ?
C2 C10 . 1.523(3) ?
C5 C12 . 1.372(3) ?
C5 C9 . 1.383(3) ?
C6 C19 . 1.374(4) ?
C6 C8 . 1.379(4) ?
C6 H6 . 0.93 ?
C8 C13 . 1.377(4) ?
C8 C15 . 1.513(4) ?
C9 C26 . 1.375(4) ?
C9 H9 . 0.93 ?
C10 C24 . 1.521(4) ?
C10 C11 . 1.528(4) ?
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C12 C25 . 1.380(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.388(4) ?
C13 H13 . 0.93 ?
C14 C22 . 1.369(4) ?
C14 H14 . 0.93 ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C21 . 1.504(4) ?
C16 C18 . 1.507(4) ?
C16 C20 . 1.514(4) ?
C17 C25 . 1.364(5) ?
C17 C26 . 1.369(5) ?
C17 H17 . 0.93 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 C22 . 1.359(4) ?
C19 H19 . 0.93 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22 . 0.93 ?
C23 C28 . 1.502(4) ?
C23 C27 . 1.510(5) ?
C23 C29 . 1.512(4) ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?

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
C2 O1 C7 . . 108.70(18) ?
C3 O2 C16 . . 121.03(17) ?
C4 O4 C23 . . 120.54(19) ?
C3 N1 N2 . . 117.96(18) ?
C3 N1 C1 . . 125.52(19) ?
N2 N1 C1 . . 115.96(18) ?
C4 N2 N1 . . 122.88(18) ?
C4 N2 H2 . . 118.6 ?
N1 N2 H2 . . 118.6 ?
C2 C1 N1 . . 120.22(18) ?
C2 C1 C5 . . 124.1(2) ?
N1 C1 C5 . . 115.68(17) ?
C7 N3 C15 . . 122.6(2) ?
C7 N3 C10 . . 112.8(2) ?
C15 N3 C10 . . 124.5(2) ?
C1 C2 O1 . . 119.6(2) ?
C1 C2 C10 . . 131.04(19) ?
O1 C2 C10 . . 109.33(17) ?
O3 C3 O2 . . 126.9(2) ?
O3 C3 N1 . . 123.4(2) ?
O2 C3 N1 . . 109.72(18) ?
O5 C4 O4 . . 126.7(2) ?
O5 C4 N2 . . 121.2(2) ?
O4 C4 N2 . . 112.1(2) ?
C12 C5 C9 . . 118.6(2) ?
C12 C5 C1 . . 121.8(2) ?
C9 C5 C1 . . 119.6(2) ?
C19 C6 C8 . . 120.4(3) ?
C19 C6 H6 . . 119.8 ?
C8 C6 H6 . . 119.8 ?
O6 C7 N3 . . 129.9(2) ?
O6 C7 O1 . . 120.1(3) ?
N3 C7 O1 . . 110.01(19) ?
C6 C8 C13 . . 118.6(2) ?
C6 C8 C15 . . 120.6(3) ?
C13 C8 C15 . . 120.6(2) ?
C26 C9 C5 . . 120.7(3) ?
C26 C9 H9 . . 119.6 ?
C5 C9 H9 . . 119.6 ?
N3 C10 C24 . . 110.3(2) ?
N3 C10 C11 . . 110.3(2) ?
C24 C10 C11 . . 111.2(3) ?
N3 C10 C2 . . 99.00(18) ?
C24 C10 C2 . . 112.7(2) ?
C11 C10 C2 . . 112.6(2) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C5 C12 C25 . . 120.7(3) ?
C5 C12 H12 . . 119.7 ?
C25 C12 H12 . . 119.7 ?
C8 C13 C14 . . 120.6(3) ?
C8 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C22 C14 C13 . . 119.8(3) ?
C22 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
N3 C15 C8 . . 115.7(2) ?
N3 C15 H15A . . 108.4 ?
C8 C15 H15A . . 108.4 ?
N3 C15 H15B . . 108.4 ?
C8 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.4 ?
O2 C16 C21 . . 110.0(2) ?
O2 C16 C18 . . 101.7(2) ?
C21 C16 C18 . . 110.9(2) ?
O2 C16 C20 . . 109.8(2) ?
C21 C16 C20 . . 113.0(3) ?
C18 C16 C20 . . 110.8(2) ?
C25 C17 C26 . . 120.0(3) ?
C25 C17 H17 . . 120.0 ?
C26 C17 H17 . . 120.0 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C22 C19 C6 . . 120.8(3) ?
C22 C19 H19 . . 119.6 ?
C6 C19 H19 . . 119.6 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C16 C21 H21A . . 109.5 ?
C16 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C16 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 C14 . . 119.7(3) ?
C19 C22 H22 . . 120.1 ?
C14 C22 H22 . . 120.1 ?
O4 C23 C28 . . 109.6(2) ?
O4 C23 C27 . . 109.6(3) ?
C28 C23 C27 . . 113.6(3) ?
O4 C23 C29 . . 101.6(2) ?
C28 C23 C29 . . 111.2(3) ?
C27 C23 C29 . . 110.5(3) ?
C10 C24 H24A . . 109.5 ?
C10 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C10 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C17 C25 C12 . . 120.1(3) ?
C17 C25 H25 . . 119.9 ?
C12 C25 H25 . . 119.9 ?
C17 C26 C9 . . 120.0(3) ?
C17 C26 H26 . . 120.0 ?
C9 C26 H26 . . 120.0 ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C23 C28 H28A . . 109.5 ?
C23 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C23 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C23 C29 H29A . . 109.5 ?
C23 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C23 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N1 N2 C4 . . . . 70.2(3) ?
C1 N1 N2 C4 . . . . -101.7(2) ?
C3 N1 C1 C2 . . . . 66.6(3) ?
N2 N1 C1 C2 . . . . -122.2(2) ?
C3 N1 C1 C5 . . . . -113.5(2) ?
N2 N1 C1 C5 . . . . 57.6(2) ?
N1 C1 C2 O1 . . . . -0.4(3) ?
C5 C1 C2 O1 . . . . 179.8(2) ?
N1 C1 C2 C10 . . . . -176.9(2) ?
C5 C1 C2 C10 . . . . 3.3(4) ?
C7 O1 C2 C1 . . . . -173.0(2) ?
C7 O1 C2 C10 . . . . 4.2(2) ?
C16 O2 C3 O3 . . . . 11.7(3) ?
C16 O2 C3 N1 . . . . -169.17(18) ?
N2 N1 C3 O3 . . . . 11.8(3) ?
C1 N1 C3 O3 . . . . -177.21(19) ?
N2 N1 C3 O2 . . . . -167.32(17) ?
C1 N1 C3 O2 . . . . 3.7(3) ?
C23 O4 C4 O5 . . . . 7.4(4) ?
C23 O4 C4 N2 . . . . -173.6(2) ?
N1 N2 C4 O5 . . . . -178.8(2) ?
N1 N2 C4 O4 . . . . 2.2(3) ?
C2 C1 C5 C12 . . . . 87.3(3) ?
N1 C1 C5 C12 . . . . -92.6(3) ?
C2 C1 C5 C9 . . . . -95.9(3) ?
N1 C1 C5 C9 . . . . 84.3(3) ?
C15 N3 C7 O6 . . . . -1.8(4) ?
C10 N3 C7 O6 . . . . -178.2(3) ?
C15 N3 C7 O1 . . . . 177.0(2) ?
C10 N3 C7 O1 . . . . 0.6(3) ?
C2 O1 C7 O6 . . . . 175.9(2) ?
C2 O1 C7 N3 . . . . -3.0(3) ?
C19 C6 C8 C13 . . . . -0.2(4) ?
C19 C6 C8 C15 . . . . -175.3(2) ?
C12 C5 C9 C26 . . . . -1.1(4) ?
C1 C5 C9 C26 . . . . -178.1(2) ?
C7 N3 C10 C24 . . . . -116.6(3) ?
C15 N3 C10 C24 . . . . 67.0(3) ?
C7 N3 C10 C11 . . . . 120.1(2) ?
C15 N3 C10 C11 . . . . -56.3(3) ?
C7 N3 C10 C2 . . . . 1.8(2) ?
C15 N3 C10 C2 . . . . -174.6(2) ?
C1 C2 C10 N3 . . . . 173.2(2) ?
O1 C2 C10 N3 . . . . -3.6(2) ?
C1 C2 C10 C24 . . . . -70.3(3) ?
O1 C2 C10 C24 . . . . 113.0(2) ?
C1 C2 C10 C11 . . . . 56.6(3) ?
O1 C2 C10 C11 . . . . -120.1(2) ?
C9 C5 C12 C25 . . . . 1.1(4) ?
C1 C5 C12 C25 . . . . 178.0(2) ?
C6 C8 C13 C14 . . . . -0.3(4) ?
C15 C8 C13 C14 . . . . 174.9(3) ?
C8 C13 C14 C22 . . . . 0.4(5) ?
C7 N3 C15 C8 . . . . 90.3(3) ?
C10 N3 C15 C8 . . . . -93.7(3) ?
C6 C8 C15 N3 . . . . -68.3(3) ?
C13 C8 C15 N3 . . . . 116.6(3) ?
C3 O2 C16 C21 . . . . 58.8(3) ?
C3 O2 C16 C18 . . . . 176.4(2) ?
C3 O2 C16 C20 . . . . -66.2(3) ?
C8 C6 C19 C22 . . . . 0.6(4) ?
C6 C19 C22 C14 . . . . -0.6(5) ?
C13 C14 C22 C19 . . . . 0.1(5) ?
C4 O4 C23 C28 . . . . 60.0(3) ?
C4 O4 C23 C27 . . . . -65.3(3) ?
C4 O4 C23 C29 . . . . 177.7(2) ?
C26 C17 C25 C12 . . . . -0.3(5) ?
C5 C12 C25 C17 . . . . -0.4(5) ?
C25 C17 C26 C9 . . . . 0.3(5) ?
C5 C9 C26 C17 . . . . 0.4(5) ?



####################################################################### 
# 
# 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_20190726_DV2
_database_code_depnum_ccdc_archive 'CCDC 1993300'
loop_
_audit_author_name
_audit_author_address
'Yuta Sadamitsu'
;Keio University
Japan
;
_audit_update_record             
;
2020-03-28 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H39 N3 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         505.60

_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                   9.6147(2)
_cell_length_b                   12.4662(3)
_cell_length_c                   12.8127(3)
_cell_angle_alpha                92.3150(10)
_cell_angle_beta                 106.4430(10)
_cell_angle_gamma                104.2890(10)
_cell_volume                     1417.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4641
_cell_measurement_theta_min      2.2352
_cell_measurement_theta_max      25.8076
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            transparent
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544

_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scan'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            16382
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_full        27.28
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6161
_reflns_number_gt                3775
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2620
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_restrained_S_all      1.449
_refine_ls_number_reflns         6161
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.008
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.382
_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 0.0033 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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
O O1 0.54384(17) 0.52241(14) 0.13287(13) 0.0496(5) Uani d . . . 1 . .
O O2 0.79768(18) 0.53471(14) 0.33937(14) 0.0545(5) Uani d . . . 1 . .
O O3 0.4909(2) 0.66874(15) 0.04819(14) 0.0588(5) Uani d . . . 1 . .
O O4 0.8054(2) 0.20307(17) 0.30033(14) 0.0711(6) Uani d . . . 1 . .
O O5 0.9280(2) 0.48523(18) 0.23172(17) 0.0717(6) Uani d . . . 1 . .
O O6 0.7308(2) 0.12883(16) 0.12174(14) 0.0668(6) Uani d . . . 1 . .
N N1 0.6963(2) 0.37896(16) 0.22762(16) 0.0463(5) Uani d . . . 1 . .
N N2 0.7038(2) 0.29342(17) 0.16010(16) 0.0513(6) Uani d . . . 1 . .
H H2 0.6777 0.2944 0.0902 0.062 Uiso calc U . R 1 . .
N N3 0.3304(2) 0.56006(18) 0.13038(17) 0.0528(6) Uani d . . . 1 . .
C C1 0.5514(2) 0.3740(2) 0.23875(18) 0.0433(6) Uani d . . . 1 . .
C C2 0.8193(3) 0.4711(2) 0.26385(19) 0.0475(6) Uani d . . . 1 . .
C C3 0.4769(2) 0.4434(2) 0.18965(18) 0.0429(6) Uani d . . . 1 . .
C C4 0.4537(3) 0.5921(2) 0.09840(18) 0.0472(6) Uani d . . . 1 . .
O O7 0.3619(3) 0.0642(2) 0.5141(2) 0.1007(9) Uani d . . . 1 . .
C C6 0.7525(3) 0.2075(2) 0.2044(2) 0.0521(6) Uani d . . . 1 . .
C C7 0.4947(3) 0.2885(2) 0.3052(2) 0.0468(6) Uani d . . . 1 . .
C C8 0.3236(3) 0.4590(2) 0.1855(2) 0.0518(6) Uani d . . . 1 . .
C C9 0.5457(3) 0.3102(3) 0.4191(2) 0.0617(7) Uani d . . . 1 . .
H H9 0.6138 0.3783 0.4514 0.074 Uiso calc U . R 1 . .
C C10 0.3988(3) 0.1870(2) 0.2609(2) 0.0674(8) Uani d . . . 1 . .
H H10 0.3645 0.1687 0.1852 0.081 Uiso calc U . R 1 . .
C C11 0.2089(3) 0.6143(2) 0.1000(2) 0.0620(7) Uani d . . . 1 . .
H H11A 0.1218 0.5697 0.1169 0.074 Uiso calc U . R 1 . .
H H11B 0.1807 0.6179 0.0216 0.074 Uiso calc U . R 1 . .
C C12 0.3078(4) 0.4806(3) 0.2991(3) 0.0870(12) Uani d . . . 1 . .
H H12A 0.3932 0.5386 0.3425 0.13 Uiso calc U . R 1 . .
H H12B 0.3029 0.4136 0.334 0.13 Uiso calc U . R 1 . .
H H12C 0.2174 0.5031 0.2924 0.13 Uiso calc U . R 1 . .
C C13 0.3501(4) 0.1078(3) 0.3299(3) 0.0767(9) Uani d . . . 1 . .
H H13 0.2837 0.0385 0.2996 0.092 Uiso calc U . R 1 . .
C C14 0.4025(3) 0.1357(3) 0.4402(2) 0.0677(8) Uani d . . . 1 . .
C C15 0.8971(3) 0.6479(2) 0.3824(3) 0.0674(8) Uani d . . . 1 . .
C C16 0.4990(4) 0.2349(3) 0.4848(2) 0.0747(9) Uani d . . . 1 . .
H H16 0.5341 0.2525 0.5606 0.09 Uiso calc U . R 1 . .
C C17 1.0566(4) 0.6443(3) 0.4356(3) 0.0873(11) Uani d . . . 1 . .
H H17A 1.0582 0.5935 0.49 0.131 Uiso calc U . R 1 . .
H H17B 1.1169 0.7174 0.4696 0.131 Uiso calc U . R 1 . .
H H17C 1.0963 0.6196 0.381 0.131 Uiso calc U . R 1 . .
C C18 0.1963(3) 0.3627(3) 0.1121(4) 0.1005(13) Uani d . . . 1 . .
H H18A 0.1009 0.3761 0.1081 0.151 Uiso calc U . R 1 . .
H H18B 0.2015 0.2941 0.1423 0.151 Uiso calc U . R 1 . .
H H18C 0.2068 0.3578 0.0399 0.151 Uiso calc U . R 1 . .
C C19 0.2527(4) 0.7328(3) 0.1597(4) 0.1113(15) Uani d . . . 1 . .
H H19A 0.2668 0.7282 0.2373 0.134 Uiso calc U . R 1 . .
H H19B 0.348 0.7741 0.1517 0.134 Uiso calc U . R 1 . .
C C20 0.7653(4) 0.0221(3) 0.1449(3) 0.0770(9) Uani d . . . 1 . .
C C21 0.2604(5) -0.0365(3) 0.4730(4) 0.1125(15) Uani d . . . 1 . .
H H21A 0.1623 -0.0257 0.4415 0.169 Uiso calc U . R 1 . .
H H21B 0.2581 -0.0828 0.5308 0.169 Uiso calc U . R 1 . .
H H21C 0.2892 -0.0718 0.4175 0.169 Uiso calc U . R 1 . .
C C22 0.9310(5) 0.0424(4) 0.2035(5) 0.1278(17) Uani d . . . 1 . .
H H22A 0.9885 0.0896 0.1646 0.192 Uiso calc U . R 1 . .
H H22B 0.9563 -0.0275 0.2069 0.192 Uiso calc U . R 1 . .
H H22C 0.9536 0.0779 0.2765 0.192 Uiso calc U . R 1 . .
C C23 0.7196(7) -0.0412(4) 0.0321(4) 0.1281(18) Uani d . . . 1 . .
H H23A 0.6162 -0.0455 -0.005 0.192 Uiso calc U . R 1 . .
H H23B 0.7315 -0.115 0.0387 0.192 Uiso calc U . R 1 . .
H H23C 0.782 -0.0032 -0.009 0.192 Uiso calc U . R 1 . .
C C24 0.6655(6) -0.0389(3) 0.2084(4) 0.1191(15) Uani d . . . 1 . .
H H24A 0.6729 0.0098 0.2709 0.179 Uiso calc U . R 1 . .
H H24B 0.6974 -0.1033 0.2325 0.179 Uiso calc U . R 1 . .
H H24C 0.563 -0.0618 0.162 0.179 Uiso calc U . R 1 . .
C C25 0.1421(7) 0.7929(5) 0.1193(5) 0.1415(19) Uani d . . . 1 . .
H H25A 0.1537 0.822 0.0532 0.212 Uiso calc U . R 1 . .
H H25B 0.1558 0.8533 0.1734 0.212 Uiso calc U . R 1 . .
H H25C 0.043 0.7435 0.1045 0.212 Uiso calc U . R 1 . .
C C26 0.8869(6) 0.7163(3) 0.2884(5) 0.159(3) Uani d . . . 1 . .
H H26A 0.9264 0.6867 0.2362 0.238 Uiso calc U . R 1 . .
H H26B 0.9442 0.792 0.315 0.238 Uiso calc U . R 1 . .
H H26C 0.7835 0.7141 0.2539 0.238 Uiso calc U . R 1 . .
C C27 0.8321(6) 0.6837(4) 0.4650(6) 0.170(3) Uani d . . . 1 . .
H H27A 0.7421 0.7042 0.4288 0.255 Uiso calc U . R 1 . .
H H27B 0.9037 0.7466 0.513 0.255 Uiso calc U . R 1 . .
H H27C 0.8083 0.6235 0.5069 0.255 Uiso calc U . R 1 . .


_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
O1 C4 . 1.373(3) ?
O1 C3 . 1.387(3) ?
O2 C2 . 1.320(3) ?
O2 C15 . 1.477(3) ?
O3 C4 . 1.211(3) ?
O4 C6 . 1.199(3) ?
O5 C2 . 1.205(3) ?
O6 C6 . 1.348(3) ?
O6 C20 . 1.470(4) ?
N1 C2 . 1.382(3) ?
N1 N2 . 1.375(3) ?
N1 C1 . 1.427(3) ?
N2 C6 . 1.355(3) ?
N2 H2 . 0.86 ?
N3 C4 . 1.337(3) ?
N3 C11 . 1.458(3) ?
N3 C8 . 1.465(3) ?
C1 C3 . 1.324(3) ?
C1 C7 . 1.486(3) ?
C3 C8 . 1.520(3) ?
O7 C21 . 1.362(4) ?
O7 C14 . 1.397(4) ?
C7 C10 . 1.357(4) ?
C7 C9 . 1.394(4) ?
C8 C12 . 1.526(4) ?
C8 C18 . 1.535(4) ?
C9 C16 . 1.364(4) ?
C9 H9 . 0.93 ?
C10 C13 . 1.433(4) ?
C10 H10 . 0.93 ?
C11 C19 . 1.537(5) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C13 C14 . 1.357(4) ?
C13 H13 . 0.93 ?
C14 C16 . 1.339(4) ?
C15 C27 . 1.478(5) ?
C15 C26 . 1.498(5) ?
C15 C17 . 1.504(4) ?
C16 H16 . 0.93 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 C25 . 1.439(6) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C23 . 1.510(5) ?
C20 C22 . 1.508(5) ?
C20 C24 . 1.514(6) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?

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
C4 O1 C3 . . 109.53(18) ?
C2 O2 C15 . . 122.1(2) ?
C6 O6 C20 . . 120.5(2) ?
C2 N1 N2 . . 118.6(2) ?
C2 N1 C1 . . 124.2(2) ?
N2 N1 C1 . . 116.12(19) ?
C6 N2 N1 . . 119.52(19) ?
C6 N2 H2 . . 120.2 ?
N1 N2 H2 . . 120.2 ?
C4 N3 C11 . . 121.7(2) ?
C4 N3 C8 . . 113.2(2) ?
C11 N3 C8 . . 124.7(2) ?
C3 C1 N1 . . 119.0(2) ?
C3 C1 C7 . . 124.8(2) ?
N1 C1 C7 . . 116.23(19) ?
O5 C2 O2 . . 127.9(2) ?
O5 C2 N1 . . 123.4(2) ?
O2 C2 N1 . . 108.7(2) ?
C1 C3 O1 . . 119.5(2) ?
C1 C3 C8 . . 131.7(2) ?
O1 C3 C8 . . 108.74(18) ?
O3 C4 N3 . . 129.9(2) ?
O3 C4 O1 . . 121.1(2) ?
N3 C4 O1 . . 109.1(2) ?
C21 O7 C14 . . 118.1(3) ?
O4 C6 O6 . . 126.5(2) ?
O4 C6 N2 . . 125.6(3) ?
O6 C6 N2 . . 107.9(2) ?
C10 C7 C9 . . 117.3(2) ?
C10 C7 C1 . . 123.4(2) ?
C9 C7 C1 . . 119.3(2) ?
N3 C8 C12 . . 110.4(2) ?
N3 C8 C3 . . 99.20(18) ?
C12 C8 C3 . . 112.8(2) ?
N3 C8 C18 . . 109.2(2) ?
C12 C8 C18 . . 113.3(3) ?
C3 C8 C18 . . 111.0(3) ?
C16 C9 C7 . . 122.2(3) ?
C16 C9 H9 . . 118.9 ?
C7 C9 H9 . . 118.9 ?
C7 C10 C13 . . 120.5(3) ?
C7 C10 H10 . . 119.8 ?
C13 C10 H10 . . 119.8 ?
N3 C11 C19 . . 112.8(2) ?
N3 C11 H11A . . 109.0 ?
C19 C11 H11A . . 109.0 ?
N3 C11 H11B . . 109.0 ?
C19 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C10 . . 118.8(3) ?
C14 C13 H13 . . 120.6 ?
C10 C13 H13 . . 120.6 ?
C16 C14 C13 . . 121.2(3) ?
C16 C14 O7 . . 115.7(3) ?
C13 C14 O7 . . 123.1(3) ?
O2 C15 C27 . . 102.4(3) ?
O2 C15 C26 . . 107.6(3) ?
C27 C15 C26 . . 113.7(4) ?
O2 C15 C17 . . 110.9(3) ?
C27 C15 C17 . . 110.6(4) ?
C26 C15 C17 . . 111.3(3) ?
C14 C16 C9 . . 120.0(3) ?
C14 C16 H16 . . 120.0 ?
C9 C16 H16 . . 120.0 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C8 C18 H18A . . 109.5 ?
C8 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C8 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C25 C19 C11 . . 113.2(4) ?
C25 C19 H19A . . 108.9 ?
C11 C19 H19A . . 108.9 ?
C25 C19 H19B . . 108.9 ?
C11 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
O6 C20 C23 . . 103.0(3) ?
O6 C20 C22 . . 109.8(3) ?
C23 C20 C22 . . 112.3(4) ?
O6 C20 C24 . . 109.4(3) ?
C23 C20 C24 . . 108.7(4) ?
C22 C20 C24 . . 113.2(4) ?
O7 C21 H21A . . 109.5 ?
O7 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O7 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C20 C24 H24A . . 109.5 ?
C20 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C20 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C19 C25 H25A . . 109.5 ?
C19 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C19 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C15 C26 H26A . . 109.5 ?
C15 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C15 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C15 C27 H27A . . 109.5 ?
C15 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C15 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 N2 C6 . . . . 91.9(3) ?
C1 N1 N2 C6 . . . . -99.0(3) ?
C2 N1 C1 C3 . . . . 61.9(3) ?
N2 N1 C1 C3 . . . . -106.5(2) ?
C2 N1 C1 C7 . . . . -118.7(2) ?
N2 N1 C1 C7 . . . . 72.9(2) ?
C15 O2 C2 O5 . . . . 12.1(4) ?
C15 O2 C2 N1 . . . . -170.4(2) ?
N2 N1 C2 O5 . . . . 6.9(3) ?
C1 N1 C2 O5 . . . . -161.3(2) ?
N2 N1 C2 O2 . . . . -170.85(18) ?
C1 N1 C2 O2 . . . . 21.0(3) ?
N1 C1 C3 O1 . . . . -2.9(3) ?
C7 C1 C3 O1 . . . . 177.8(2) ?
N1 C1 C3 C8 . . . . 180.0(2) ?
C7 C1 C3 C8 . . . . 0.7(4) ?
C4 O1 C3 C1 . . . . -173.9(2) ?
C4 O1 C3 C8 . . . . 3.8(2) ?
C11 N3 C4 O3 . . . . 4.3(4) ?
C8 N3 C4 O3 . . . . 177.3(2) ?
C11 N3 C4 O1 . . . . -176.3(2) ?
C8 N3 C4 O1 . . . . -3.3(3) ?
C3 O1 C4 O3 . . . . 179.0(2) ?
C3 O1 C4 N3 . . . . -0.5(3) ?
C20 O6 C6 O4 . . . . 3.4(4) ?
C20 O6 C6 N2 . . . . -176.5(2) ?
N1 N2 C6 O4 . . . . -7.8(4) ?
N1 N2 C6 O6 . . . . 172.1(2) ?
C3 C1 C7 C10 . . . . 82.2(4) ?
N1 C1 C7 C10 . . . . -97.2(3) ?
C3 C1 C7 C9 . . . . -100.4(3) ?
N1 C1 C7 C9 . . . . 80.3(3) ?
C4 N3 C8 C12 . . . . 123.8(2) ?
C11 N3 C8 C12 . . . . -63.4(3) ?
C4 N3 C8 C3 . . . . 5.2(3) ?
C11 N3 C8 C3 . . . . 177.9(2) ?
C4 N3 C8 C18 . . . . -111.0(3) ?
C11 N3 C8 C18 . . . . 61.8(4) ?
C1 C3 C8 N3 . . . . 172.1(3) ?
O1 C3 C8 N3 . . . . -5.2(2) ?
C1 C3 C8 C12 . . . . 55.3(4) ?
O1 C3 C8 C12 . . . . -122.1(2) ?
C1 C3 C8 C18 . . . . -73.1(4) ?
O1 C3 C8 C18 . . . . 109.6(3) ?
C10 C7 C9 C16 . . . . -1.9(4) ?
C1 C7 C9 C16 . . . . -179.5(3) ?
C9 C7 C10 C13 . . . . 1.7(4) ?
C1 C7 C10 C13 . . . . 179.2(3) ?
C4 N3 C11 C19 . . . . -71.0(4) ?
C8 N3 C11 C19 . . . . 116.8(3) ?
C7 C10 C13 C14 . . . . -0.6(5) ?
C10 C13 C14 C16 . . . . -0.5(5) ?
C10 C13 C14 O7 . . . . -179.8(3) ?
C21 O7 C14 C16 . . . . 178.0(4) ?
C21 O7 C14 C13 . . . . -2.6(5) ?
C2 O2 C15 C27 . . . . -178.5(4) ?
C2 O2 C15 C26 . . . . 61.5(4) ?
C2 O2 C15 C17 . . . . -60.5(4) ?
C13 C14 C16 C9 . . . . 0.3(5) ?
O7 C14 C16 C9 . . . . 179.7(3) ?
C7 C9 C16 C14 . . . . 0.9(5) ?
N3 C11 C19 C25 . . . . 171.8(4) ?
C6 O6 C20 C23 . . . . 177.8(3) ?
C6 O6 C20 C22 . . . . -62.4(4) ?
C6 O6 C20 C24 . . . . 62.4(4) ?



