# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_141208_s1_wxp_m
_audit_block_doi                 10.5517/ccdc.csd.cc1zntv9
_database_code_depnum_ccdc_archive 'CCDC 1837272'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H29 N O6'
_chemical_formula_sum            'C25 H29 N O6'
_chemical_formula_weight         439.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4244(5)
_cell_length_b                   9.7309(4)
_cell_length_c                   27.0602(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2218.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0530
_cell_measurement_theta_min      3.1790
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9246
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0319955000
_diffrn_orient_matrix_UB_12      0.0274737000
_diffrn_orient_matrix_UB_13      -0.0221526000
_diffrn_orient_matrix_UB_21      0.0332652000
_diffrn_orient_matrix_UB_22      0.0650497000
_diffrn_orient_matrix_UB_23      0.0057686000
_diffrn_orient_matrix_UB_31      0.0704083000
_diffrn_orient_matrix_UB_32      -0.0181384000
_diffrn_orient_matrix_UB_33      -0.0127634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                3311
_reflns_number_total             4471
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.5(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0361P)²+0.1533P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.4445(4) -0.4006(4) -0.19529(13) 0.0631(10) Uani 1 1 d . . . . .
C2 C -1.3957(5) -0.3214(4) -0.15582(14) 0.0665(11) Uani 1 1 d . . . . .
H2 H -1.4422 -0.2360 -0.1504 0.080 Uiso 1 1 calc R . . . .
C3 C -1.2785(4) -0.3677(4) -0.12438(12) 0.0556(9) Uani 1 1 d . . . . .
H3 H -1.2480 -0.3138 -0.0976 0.067 Uiso 1 1 calc R . . . .
C4 C -1.2064(4) -0.4924(3) -0.13203(11) 0.0454(8) Uani 1 1 d . . . . .
C5 C -1.2559(4) -0.5699(4) -0.17133(11) 0.0558(9) Uani 1 1 d . . . . .
H5 H -1.2079 -0.6544 -0.1771 0.067 Uiso 1 1 calc R . . . .
C6 C -1.3754(4) -0.5263(4) -0.20287(12) 0.0626(10) Uani 1 1 d . . . . .
H6 H -1.4084 -0.5819 -0.2289 0.075 Uiso 1 1 calc R . . . .
C7 C -1.0784(4) -0.5496(3) -0.09876(11) 0.0501(8) Uani 1 1 d . . . . .
H7A H -1.1214 -0.6269 -0.0805 0.060 Uiso 1 1 calc R . . . .
H7B H -0.9921 -0.5838 -0.1191 0.060 Uiso 1 1 calc R . . . .
C8 C -0.7759(4) -0.3926(3) -0.10060(12) 0.0506(8) Uani 1 1 d . . . . .
H8A H -0.7032 -0.3169 -0.1061 0.061 Uiso 1 1 calc R . . . .
H8B H -0.7757 -0.4513 -0.1296 0.061 Uiso 1 1 calc R . . . .
C9 C -0.7284(4) -0.4740(3) -0.05463(11) 0.0407(7) Uani 1 1 d . . . . .
C10 C -0.8916(4) -0.5069(3) -0.03193(10) 0.0401(7) Uani 1 1 d . . . . .
H10 H -0.9054 -0.6059 -0.0268 0.048 Uiso 1 1 calc R . . . .
C11 C -0.8987(5) -0.4291(3) 0.01623(12) 0.0508(9) Uani 1 1 d . . . . .
C12 C -0.6483(4) -0.3820(3) -0.01498(12) 0.0533(9) Uani 1 1 d . . . . .
H12 H -0.6125 -0.2970 -0.0308 0.064 Uiso 1 1 calc R . . . .
C13 C -0.5099(4) -0.4451(4) 0.01200(13) 0.0597(9) Uani 1 1 d . . . . .
H13A H -0.4928 -0.3961 0.0428 0.072 Uiso 1 1 calc R . . . .
H13B H -0.4148 -0.4356 -0.0079 0.072 Uiso 1 1 calc R . . . .
C14 C -0.5385(4) -0.5974(3) 0.02306(11) 0.0499(8) Uani 1 1 d . . . . .
H14 H -0.4490 -0.6340 0.0421 0.060 Uiso 1 1 calc R . . . .
C15 C -0.5556(4) -0.6771(3) -0.02460(11) 0.0508(9) Uani 1 1 d . . . . .
H15A H -0.6225 -0.7564 -0.0184 0.061 Uiso 1 1 calc R . . . .
H15B H -0.4517 -0.7110 -0.0341 0.061 Uiso 1 1 calc R . . . .
C16 C -0.6250(4) -0.5977(3) -0.06797(10) 0.0418(7) Uani 1 1 d . . . . .
H16 H -0.5365 -0.5644 -0.0882 0.050 Uiso 1 1 calc R . . . .
C17 C -0.6332(4) -0.7873(3) -0.12424(12) 0.0553(9) Uani 1 1 d . . . . .
H17A H -0.5821 -0.8487 -0.1009 0.066 Uiso 1 1 calc R . . . .
H17B H -0.5516 -0.7443 -0.1442 0.066 Uiso 1 1 calc R . . . .
C18 C -0.7738(5) -1.0035(4) -0.14747(12) 0.0578(9) Uani 1 1 d . . . . .
H18 H -0.7236 -1.0470 -0.1212 0.069 Uiso 1 1 calc R . . . .
C19 C -0.8760(5) -1.0768(4) -0.17682(13) 0.0689(11) Uani 1 1 d . . . . .
H19 H -0.8935 -1.1696 -0.1706 0.083 Uiso 1 1 calc R . . . .
C20 C -0.9517(5) -1.0140(4) -0.21500(13) 0.0660(11) Uani 1 1 d . . . . .
H20 H -1.0220 -1.0636 -0.2346 0.079 Uiso 1 1 calc R . . . .
C21 C -0.9248(5) -0.8776(4) -0.22470(13) 0.0701(11) Uani 1 1 d . . . . .
H21 H -0.9758 -0.8348 -0.2510 0.084 Uiso 1 1 calc R . . . .
C22 C -0.8218(5) -0.8045(4) -0.19515(12) 0.0607(10) Uani 1 1 d . . . . .
H22 H -0.8045 -0.7118 -0.2015 0.073 Uiso 1 1 calc R . . . .
C23 C -0.7443(4) -0.8662(3) -0.15643(10) 0.0451(8) Uani 1 1 d . . . . .
C24 C -0.6774(5) -0.5737(4) 0.09982(12) 0.0693(11) Uani 1 1 d . . . . .
H24A H -0.6735 -0.4751 0.1006 0.104 Uiso 1 1 calc GR . . . .
H24B H -0.5844 -0.6104 0.1155 0.104 Uiso 1 1 calc GR . . . .
H24C H -0.7703 -0.6049 0.1170 0.104 Uiso 1 1 calc GR . . . .
C25 C -1.6196(5) -0.4273(6) -0.26329(16) 0.1069(19) Uani 1 1 d . . . . .
H25A H -1.5336 -0.4492 -0.2852 0.160 Uiso 1 1 calc GR . . . .
H25B H -1.6997 -0.3775 -0.2811 0.160 Uiso 1 1 calc GR . . . .
H25C H -1.6643 -0.5106 -0.2503 0.160 Uiso 1 1 calc GR . . . .
N1 N -1.0158(3) -0.4504(2) -0.06412(9) 0.0465(7) Uani 1 1 d . . . . .
O1 O -1.5631(4) -0.3464(4) -0.22433(11) 0.0952(10) Uani 1 1 d . . . . .
O2 O -0.9336(3) -0.3424(2) -0.09052(8) 0.0537(6) Uani 1 1 d . . . . .
O3 O -0.7212(3) -0.6850(2) -0.09835(7) 0.0450(5) Uani 1 1 d . . . . .
O4 O -0.7712(3) -0.3479(2) 0.02095(8) 0.0608(7) Uani 1 1 d . . . . .
O5 O -0.6835(3) -0.6189(2) 0.05003(7) 0.0513(6) Uani 1 1 d . . . . .
O6 O -1.0031(3) -0.4298(3) 0.04625(8) 0.0714(8) Uani 1 1 d . . . . .


_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
C1 C2 1.380(5) . ?
C1 C6 1.370(5) . ?
C1 O1 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 C5 1.369(4) . ?
C4 C7 1.512(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.445(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(4) . ?
C8 O2 1.442(4) . ?
C9 C10 1.540(4) . ?
C9 C12 1.551(4) . ?
C9 C16 1.529(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.508(4) . ?
C10 N1 1.468(3) . ?
C11 O4 1.339(4) . ?
C11 O6 1.197(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.506(5) . ?
C12 O4 1.459(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.531(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.512(4) . ?
C14 O5 1.438(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.522(4) . ?
C16 H16 0.9800 . ?
C16 O3 1.433(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C23 1.491(4) . ?
C17 O3 1.426(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C18 C23 1.380(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 O5 1.418(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 O1 1.399(5) . ?
N1 O2 1.447(3) . ?

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
C6 C1 C2 119.2(3) . . ?
C6 C1 O1 124.4(4) . . ?
O1 C1 C2 116.4(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C7 123.5(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 118.5(3) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C7 C4 113.6(3) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
O2 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
O2 C8 C9 105.2(2) . . ?
C8 C9 C10 101.5(2) . . ?
C8 C9 C12 112.2(2) . . ?
C8 C9 C16 111.4(2) . . ?
C10 C9 C12 103.5(2) . . ?
C16 C9 C10 116.0(2) . . ?
C16 C9 C12 111.7(3) . . ?
C9 C10 H10 111.5 . . ?
C11 C10 C9 106.0(3) . . ?
C11 C10 H10 111.5 . . ?
N1 C10 C9 108.8(2) . . ?
N1 C10 H10 111.5 . . ?
N1 C10 C11 107.2(2) . . ?
O4 C11 C10 110.3(3) . . ?
O6 C11 C10 127.8(4) . . ?
O6 C11 O4 121.8(3) . . ?
C9 C12 H12 108.5 . . ?
C13 C12 C9 115.9(3) . . ?
C13 C12 H12 108.5 . . ?
O4 C12 C9 106.4(3) . . ?
O4 C12 H12 108.5 . . ?
O4 C12 C13 108.6(3) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14 109.5 . . ?
C15 C14 C13 110.2(3) . . ?
C15 C14 H14 109.5 . . ?
O5 C14 C13 112.0(3) . . ?
O5 C14 H14 109.5 . . ?
O5 C14 C15 106.1(3) . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.7(3) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C9 C16 H16 107.8 . . ?
C15 C16 C9 115.9(2) . . ?
C15 C16 H16 107.8 . . ?
O3 C16 C9 106.3(2) . . ?
O3 C16 C15 111.0(2) . . ?
O3 C16 H16 107.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C17 H17A 110.0 . . ?
C23 C17 H17B 110.0 . . ?
O3 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
O3 C17 C23 108.7(3) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C23 121.0(3) . . ?
C23 C18 H18 119.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C17 120.6(3) . . ?
C22 C23 C17 121.3(3) . . ?
C22 C23 C18 118.1(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
C7 N1 C10 113.2(2) . . ?
C7 N1 O2 109.9(2) . . ?
O2 N1 C10 102.9(2) . . ?
C1 O1 C25 117.5(4) . . ?
C8 O2 N1 106.8(2) . . ?
C17 O3 C16 113.7(2) . . ?
C11 O4 C12 111.8(2) . . ?
C24 O5 C14 114.0(3) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 O1 C25 -177.2(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C7 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C7 N1 -11.9(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C7 N1 C10 180.0(2) . . . . ?
C4 C7 N1 O2 -65.6(3) . . . . ?
C5 C4 C7 N1 169.6(3) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C1 O1 C25 1.9(6) . . . . ?
C7 C4 C5 C6 178.4(3) . . . . ?
C7 N1 O2 C8 -82.9(3) . . . . ?
C8 C9 C10 C11 -113.7(2) . . . . ?
C8 C9 C10 N1 1.3(3) . . . . ?
C8 C9 C12 C13 -140.6(3) . . . . ?
C8 C9 C12 O4 98.5(3) . . . . ?
C8 C9 C16 C15 173.5(3) . . . . ?
C8 C9 C16 O3 -62.7(3) . . . . ?
C9 C8 O2 N1 -37.9(3) . . . . ?
C9 C10 C11 O4 6.2(3) . . . . ?
C9 C10 C11 O6 -177.4(3) . . . . ?
C9 C10 N1 C7 95.2(3) . . . . ?
C9 C10 N1 O2 -23.3(3) . . . . ?
C9 C12 C13 C14 -38.8(4) . . . . ?
C9 C12 O4 C11 15.0(3) . . . . ?
C9 C16 O3 C17 165.1(2) . . . . ?
C10 C9 C12 C13 110.9(3) . . . . ?
C10 C9 C12 O4 -10.0(3) . . . . ?
C10 C9 C16 C15 -71.1(4) . . . . ?
C10 C9 C16 O3 52.7(3) . . . . ?
C10 C11 O4 C12 -13.4(3) . . . . ?
C10 N1 O2 C8 37.9(3) . . . . ?
C11 C10 N1 C7 -150.5(3) . . . . ?
C11 C10 N1 O2 90.9(3) . . . . ?
C12 C9 C10 C11 2.8(3) . . . . ?
C12 C9 C10 N1 117.8(3) . . . . ?
C12 C9 C16 C15 47.1(3) . . . . ?
C12 C9 C16 O3 170.9(2) . . . . ?
C12 C13 C14 C15 62.4(4) . . . . ?
C12 C13 C14 O5 -55.5(4) . . . . ?
C13 C12 O4 C11 -110.5(3) . . . . ?
C13 C14 C15 C16 -30.2(4) . . . . ?
C13 C14 O5 C24 -71.2(3) . . . . ?
C14 C15 C16 C9 -24.0(4) . . . . ?
C14 C15 C16 O3 -145.3(3) . . . . ?
C15 C14 O5 C24 168.5(3) . . . . ?
C15 C16 O3 C17 -68.0(3) . . . . ?
C16 C9 C10 C11 125.5(3) . . . . ?
C16 C9 C10 N1 -119.5(3) . . . . ?
C16 C9 C12 C13 -14.7(4) . . . . ?
C16 C9 C12 O4 -135.5(2) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C19 C18 C23 C17 179.9(3) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C17 -179.7(3) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C23 C17 O3 C16 -177.0(2) . . . . ?
C23 C18 C19 C20 -0.9(6) . . . . ?
N1 C10 C11 O4 -109.9(3) . . . . ?
N1 C10 C11 O6 66.5(4) . . . . ?
O1 C1 C2 C3 179.4(3) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
O2 C8 C9 C10 21.4(3) . . . . ?
O2 C8 C9 C12 -88.4(3) . . . . ?
O2 C8 C9 C16 145.5(2) . . . . ?
O3 C17 C23 C18 -114.1(3) . . . . ?
O3 C17 C23 C22 64.9(4) . . . . ?
O4 C12 C13 C14 80.9(3) . . . . ?
O5 C14 C15 C16 91.3(3) . . . . ?
O6 C11 O4 C12 169.9(3) . . . . ?

