# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1436865'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-02-16 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         ?
_chemical_formula_sum            'C28 H47 N3 O6'
_chemical_formula_weight         521.68
_chemical_oxdiff_usercomment     'Anton Zalewski (UW) AZ-49A-01'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.5615(3)
_cell_length_b                   10.1140(3)
_cell_length_c                   12.3397(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.223(3)
_cell_angle_gamma                90
_cell_volume                     1420.01(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    130.0(1)
_cell_measurement_reflns_used    5865
_cell_measurement_theta_min      3.3750
_cell_measurement_theta_max      34.0680

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4955
_exptl_crystal_size_mid          0.4323
_exptl_crystal_size_min          0.2067
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            19248
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         36.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.636
_diffrn_reflns_point_group_measured_fraction_full 0.754
_reflns_number_total             8954
_reflns_number_gt                7373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.297
_reflns_Friedel_fraction_max     0.305
_reflns_Friedel_fraction_full    0.480

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+0.2292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.4(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         8954
_refine_ls_number_parameters     340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
O2 O 0.16895(11) 0.57706(14) 0.76544(11) 0.0246(2) Uani 1 1 d . . . . .
O3 O 0.16201(14) 0.78941(16) 0.79138(13) 0.0355(3) Uani 1 1 d . . . . .
O1 O 0.06322(12) 0.39558(16) 1.04018(10) 0.0289(3) Uani 1 1 d . . . . .
O4 O -0.00110(13) 0.69060(17) 0.72214(13) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.10241(14) 0.69561(17) 0.75971(13) 0.0267(3) Uani 1 1 d . . . . .
O6 O -0.20793(19) 0.4898(2) 0.48189(16) 0.0566(6) Uani 1 1 d . . . . .
N3 N -0.14150(16) 0.40321(19) 0.51492(14) 0.0328(4) Uani 1 1 d . . . . .
N2 N -0.07881(14) 0.40950(18) 0.62631(13) 0.0276(3) Uani 1 1 d . . . . .
C21 C 0.47840(16) 0.3558(2) 0.26967(14) 0.0255(3) Uani 1 1 d . . . . .
H21 H 0.4220 0.2951 0.2267 0.031 Uiso 1 1 calc R U . . .
O5 O -0.1203(2) 0.3100(2) 0.46120(17) 0.0678(7) Uani 1 1 d . . . . .
C11 C 0.36635(15) 0.2887(2) 0.63221(14) 0.0244(3) Uani 1 1 d . . . . .
H11A H 0.4201 0.2797 0.7017 0.029 Uiso 1 1 calc R U . . .
H11B H 0.3319 0.2027 0.6126 0.029 Uiso 1 1 calc R U . . .
C23 C 0.55985(16) 0.3712(2) 0.08998(14) 0.0271(3) Uani 1 1 d . . . . .
H23A H 0.6194 0.3058 0.1172 0.032 Uiso 1 1 calc R U . . .
H23B H 0.4911 0.3244 0.0522 0.032 Uiso 1 1 calc R U . . .
C3 C 0.10178(14) 0.45342(18) 0.74627(13) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.26243(15) 0.46024(19) 0.45429(13) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.3052 0.5370 0.4895 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6059(2) 0.4601(2) 0.00791(17) 0.0340(4) Uani 1 1 d . . . . .
H24A H 0.6764 0.5041 0.0453 0.041 Uiso 1 1 calc R U . . .
H24B H 0.5477 0.5277 -0.0167 0.041 Uiso 1 1 calc R U . . .
C13 C 0.35546(15) 0.35987(18) 0.43173(13) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.18714(15) 0.4079(2) 0.53457(13) 0.0224(3) Uani 1 1 d . . . . .
H9 H 0.1541 0.3223 0.5075 0.027 Uiso 1 1 calc R U . . .
C7 C 0.02396(15) 0.45825(19) 0.63343(14) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.28133(15) 0.3419(2) 0.85299(13) 0.0249(3) Uani 1 1 d . . . . .
H5A H 0.3373 0.2705 0.8529 0.030 Uiso 1 1 calc R U . . .
H5B H 0.3253 0.4240 0.8639 0.030 Uiso 1 1 calc R U . . .
C10 C 0.26807(14) 0.38624(18) 0.64713(13) 0.0204(3) Uani 1 1 d . . . . .
H10 H 0.3060 0.4712 0.6687 0.024 Uiso 1 1 calc R U . . .
C18 C 0.00610(19) 0.5062(2) 1.07690(16) 0.0325(4) Uani 1 1 d . . . . .
H18A H 0.0634 0.5720 1.1051 0.049 Uiso 1 1 calc R U . . .
H18B H -0.0354 0.4792 1.1341 0.049 Uiso 1 1 calc R U . . .
H18C H -0.0485 0.5424 1.0165 0.049 Uiso 1 1 calc R U . . .
C6 C 0.21601(16) 0.3220(2) 0.94932(14) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.1790 0.2356 0.9431 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2720 0.3242 1.0179 0.034 Uiso 1 1 calc R U . . .
C4 C 0.19927(14) 0.34639(18) 0.73964(13) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.08536(17) 0.5030(2) 0.54299(15) 0.0287(4) Uani 1 1 d . . . . .
H8A H 0.1156 0.5918 0.5581 0.034 Uiso 1 1 calc R U . . .
H8B H 0.0304 0.5044 0.4737 0.034 Uiso 1 1 calc R U . . .
C25 C 0.63483(18) 0.3881(2) -0.09336(15) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.5658 0.3362 -0.1260 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3056(2) 0.5126(2) 0.27583(16) 0.0346(4) Uani 1 1 d . . . . .
H16A H 0.3269 0.6041 0.2665 0.041 Uiso 1 1 calc R U . . .
H16B H 0.2834 0.4729 0.2036 0.041 Uiso 1 1 calc R U . . .
C17 C 0.41150(16) 0.4362(2) 0.34416(14) 0.0250(3) Uani 1 1 d . . . . .
H17 H 0.4660 0.5017 0.3832 0.030 Uiso 1 1 calc R U . . .
C26 C 0.73762(19) 0.2939(3) -0.06359(18) 0.0359(4) Uani 1 1 d . . . . .
H26A H 0.8060 0.3425 -0.0299 0.054 Uiso 1 1 calc R U . . .
H26B H 0.7530 0.2512 -0.1290 0.054 Uiso 1 1 calc R U . . .
H26C H 0.7190 0.2285 -0.0130 0.054 Uiso 1 1 calc R U . . .
C20 C 0.29877(17) 0.2318(2) 0.38125(15) 0.0270(3) Uani 1 1 d . . . . .
H20A H 0.3589 0.1677 0.3765 0.041 Uiso 1 1 calc R U . . .
H20B H 0.2556 0.2496 0.3089 0.041 Uiso 1 1 calc R U . . .
H20C H 0.2463 0.1978 0.4268 0.041 Uiso 1 1 calc R U . . .
C19 C 0.14010(17) 0.2105(2) 0.71490(15) 0.0263(3) Uani 1 1 d . . . . .
H19A H 0.1992 0.1428 0.7227 0.040 Uiso 1 1 calc R U . . .
H19B H 0.0967 0.2099 0.6410 0.040 Uiso 1 1 calc R U . . .
H19C H 0.0876 0.1943 0.7656 0.040 Uiso 1 1 calc R U . . .
C2 C 0.03707(15) 0.4307(2) 0.84225(13) 0.0237(3) Uani 1 1 d . . . . .
H2A H -0.0057 0.3478 0.8316 0.028 Uiso 1 1 calc R U . . .
H2B H -0.0194 0.5012 0.8442 0.028 Uiso 1 1 calc R U . . .
C22 C 0.52707(19) 0.4454(2) 0.18754(17) 0.0326(4) Uani 1 1 d . . . . .
H22A H 0.4686 0.5118 0.1602 0.039 Uiso 1 1 calc R U . . .
H22B H 0.5961 0.4909 0.2260 0.039 Uiso 1 1 calc R U . . .
C15 C 0.20212(19) 0.5046(2) 0.33998(15) 0.0318(4) Uani 1 1 d . . . . .
H15A H 0.1647 0.5901 0.3428 0.038 Uiso 1 1 calc R U . . .
H15B H 0.1438 0.4407 0.3069 0.038 Uiso 1 1 calc R U . . .
C1 C 0.12351(15) 0.4266(2) 0.95222(13) 0.0249(3) Uani 1 1 d . . . . .
H1 H 0.1616 0.5130 0.9659 0.030 Uiso 1 1 calc R U . . .
C27 C 0.57733(19) 0.2718(3) 0.33388(18) 0.0364(5) Uani 1 1 d . . . . .
H27A H 0.6287 0.3269 0.3844 0.055 Uiso 1 1 calc R U . . .
H27B H 0.6210 0.2312 0.2835 0.055 Uiso 1 1 calc R U . . .
H27C H 0.5444 0.2044 0.3740 0.055 Uiso 1 1 calc R U . . .
C12 C 0.43572(15) 0.3330(2) 0.54303(13) 0.0249(3) Uani 1 1 d . . . . .
H12A H 0.4921 0.2649 0.5334 0.030 Uiso 1 1 calc R U . . .
H12B H 0.4792 0.4128 0.5674 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6601(3) 0.4881(4) -0.1795(2) 0.0569(8) Uani 1 1 d . . . . .
H28A H 0.5932 0.5448 -0.2001 0.085 Uiso 1 1 calc R U . . .
H28B H 0.6756 0.4417 -0.2434 0.085 Uiso 1 1 calc R U . . .
H28C H 0.7274 0.5403 -0.1492 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 N1 1.420(2) . ?
O2 C3 1.469(2) . ?
O3 N1 1.197(2) . ?
O1 C18 1.414(3) . ?
O1 C1 1.425(2) . ?
O4 N1 1.205(2) . ?
O6 N3 1.188(2) . ?
N3 O5 1.202(3) . ?
N3 N2 1.437(2) . ?
N2 C7 1.275(2) . ?
C21 C27 1.528(3) . ?
C21 C17 1.535(3) . ?
C21 C22 1.539(3) . ?
C21 H21 0.9800 . ?
C11 C12 1.539(2) . ?
C11 C10 1.540(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 C24 1.519(3) . ?
C23 C22 1.522(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 C7 1.519(2) . ?
C3 C2 1.526(2) . ?
C3 C4 1.575(2) . ?
C14 C9 1.525(2) . ?
C14 C15 1.526(2) . ?
C14 C13 1.540(2) . ?
C14 H14 0.9800 . ?
C24 C25 1.533(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 C20 1.533(3) . ?
C13 C12 1.539(2) . ?
C13 C17 1.559(2) . ?
C9 C8 1.538(3) . ?
C9 C10 1.546(2) . ?
C9 H9 0.9800 . ?
C7 C8 1.495(3) . ?
C5 C6 1.531(2) . ?
C5 C4 1.545(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 C4 1.556(2) . ?
C10 H10 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 C1 1.510(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C19 1.541(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C25 C26 1.516(3) . ?
C25 C28 1.533(3) . ?
C25 H25 0.9800 . ?
C16 C15 1.549(3) . ?
C16 C17 1.562(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2 C1 1.536(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 H1 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 O2 C3 116.40(12) . . ?
C18 O1 C1 112.91(16) . . ?
O3 N1 O4 129.33(19) . . ?
O3 N1 O2 112.19(15) . . ?
O4 N1 O2 118.42(16) . . ?
O6 N3 O5 124.82(19) . . ?
O6 N3 N2 118.76(18) . . ?
O5 N3 N2 116.41(18) . . ?
C7 N2 N3 112.87(16) . . ?
C27 C21 C17 113.22(15) . . ?
C27 C21 C22 109.96(16) . . ?
C17 C21 C22 111.37(17) . . ?
C27 C21 H21 107.3 . . ?
C17 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C12 C11 C10 112.85(15) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C24 C23 C22 113.67(18) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O2 C3 C7 109.30(14) . . ?
O2 C3 C2 108.74(13) . . ?
C7 C3 C2 115.09(14) . . ?
O2 C3 C4 103.34(12) . . ?
C7 C3 C4 106.70(13) . . ?
C2 C3 C4 112.98(14) . . ?
C9 C14 C15 118.87(15) . . ?
C9 C14 C13 112.71(15) . . ?
C15 C14 C13 104.24(14) . . ?
C9 C14 H14 106.8 . . ?
C15 C14 H14 106.8 . . ?
C13 C14 H14 106.8 . . ?
C23 C24 C25 114.53(19) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C20 C13 C12 111.10(15) . . ?
C20 C13 C14 111.62(14) . . ?
C12 C13 C14 106.54(13) . . ?
C20 C13 C17 109.69(14) . . ?
C12 C13 C17 116.54(14) . . ?
C14 C13 C17 100.86(14) . . ?
C14 C9 C8 111.01(15) . . ?
C14 C9 C10 107.97(13) . . ?
C8 C9 C10 112.09(14) . . ?
C14 C9 H9 108.6 . . ?
C8 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
N2 C7 C8 128.74(16) . . ?
N2 C7 C3 116.36(16) . . ?
C8 C7 C3 114.31(15) . . ?
C6 C5 C4 113.48(14) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C11 C10 C9 108.95(13) . . ?
C11 C10 C4 113.96(14) . . ?
C9 C10 C4 112.90(13) . . ?
C11 C10 H10 106.9 . . ?
C9 C10 H10 106.9 . . ?
C4 C10 H10 106.9 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C6 C5 112.03(16) . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C19 C4 C5 109.45(15) . . ?
C19 C4 C10 110.63(14) . . ?
C5 C4 C10 111.10(13) . . ?
C19 C4 C3 109.05(13) . . ?
C5 C4 C3 107.64(13) . . ?
C10 C4 C3 108.89(13) . . ?
C7 C8 C9 109.38(15) . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C26 C25 C28 110.15(19) . . ?
C26 C25 C24 112.05(16) . . ?
C28 C25 C24 110.4(2) . . ?
C26 C25 H25 108.0 . . ?
C28 C25 H25 108.0 . . ?
C24 C25 H25 108.0 . . ?
C15 C16 C17 107.50(15) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C21 C17 C13 117.91(16) . . ?
C21 C17 C16 111.64(15) . . ?
C13 C17 C16 103.69(15) . . ?
C21 C17 H17 107.7 . . ?
C13 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C2 C1 110.96(13) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C23 C22 C21 113.71(18) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C14 C15 C16 102.71(16) . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
O1 C1 C6 107.94(16) . . ?
O1 C1 C2 110.43(14) . . ?
C6 C1 C2 110.51(15) . . ?
O1 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C12 C13 112.41(13) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 O2 N1 O3 170.06(15) . . . . ?
C3 O2 N1 O4 -12.2(2) . . . . ?
O6 N3 N2 C7 -96.4(3) . . . . ?
O5 N3 N2 C7 82.3(3) . . . . ?
N1 O2 C3 C7 58.03(17) . . . . ?
N1 O2 C3 C2 -68.36(17) . . . . ?
N1 O2 C3 C4 171.36(13) . . . . ?
C22 C23 C24 C25 -177.67(18) . . . . ?
C9 C14 C13 C20 60.36(18) . . . . ?
C15 C14 C13 C20 -69.88(19) . . . . ?
C9 C14 C13 C12 -61.09(18) . . . . ?
C15 C14 C13 C12 168.67(16) . . . . ?
C9 C14 C13 C17 176.80(14) . . . . ?
C15 C14 C13 C17 46.55(18) . . . . ?
C15 C14 C9 C8 -50.1(2) . . . . ?
C13 C14 C9 C8 -172.47(14) . . . . ?
C15 C14 C9 C10 -173.35(17) . . . . ?
C13 C14 C9 C10 64.30(19) . . . . ?
N3 N2 C7 C8 -2.3(3) . . . . ?
N3 N2 C7 C3 -172.88(16) . . . . ?
O2 C3 C7 N2 -140.57(17) . . . . ?
C2 C3 C7 N2 -17.9(3) . . . . ?
C4 C3 C7 N2 108.32(18) . . . . ?
O2 C3 C7 C8 47.5(2) . . . . ?
C2 C3 C7 C8 170.20(17) . . . . ?
C4 C3 C7 C8 -63.6(2) . . . . ?
C12 C11 C10 C9 54.95(19) . . . . ?
C12 C11 C10 C4 -177.99(14) . . . . ?
C14 C9 C10 C11 -58.22(19) . . . . ?
C8 C9 C10 C11 179.20(15) . . . . ?
C14 C9 C10 C4 174.11(15) . . . . ?
C8 C9 C10 C4 51.5(2) . . . . ?
C4 C5 C6 C1 -56.3(2) . . . . ?
C6 C5 C4 C19 -65.4(2) . . . . ?
C6 C5 C4 C10 172.09(17) . . . . ?
C6 C5 C4 C3 53.0(2) . . . . ?
C11 C10 C4 C19 -60.08(18) . . . . ?
C9 C10 C4 C19 64.91(19) . . . . ?
C11 C10 C4 C5 61.7(2) . . . . ?
C9 C10 C4 C5 -173.30(15) . . . . ?
C11 C10 C4 C3 -179.91(13) . . . . ?
C9 C10 C4 C3 -54.92(18) . . . . ?
O2 C3 C4 C19 -177.80(13) . . . . ?
C7 C3 C4 C19 -62.60(17) . . . . ?
C2 C3 C4 C19 64.87(17) . . . . ?
O2 C3 C4 C5 63.55(16) . . . . ?
C7 C3 C4 C5 178.75(15) . . . . ?
C2 C3 C4 C5 -53.79(18) . . . . ?
O2 C3 C4 C10 -56.99(15) . . . . ?
C7 C3 C4 C10 58.21(17) . . . . ?
C2 C3 C4 C10 -174.32(14) . . . . ?
N2 C7 C8 C9 -110.8(2) . . . . ?
C3 C7 C8 C9 59.9(2) . . . . ?
C14 C9 C8 C7 -172.15(15) . . . . ?
C10 C9 C8 C7 -51.3(2) . . . . ?
C23 C24 C25 C26 -66.5(3) . . . . ?
C23 C24 C25 C28 170.3(2) . . . . ?
C27 C21 C17 C13 -56.0(2) . . . . ?
C22 C21 C17 C13 179.49(16) . . . . ?
C27 C21 C17 C16 -175.87(18) . . . . ?
C22 C21 C17 C16 59.6(2) . . . . ?
C20 C13 C17 C21 -41.4(2) . . . . ?
C12 C13 C17 C21 85.9(2) . . . . ?
C14 C13 C17 C21 -159.25(15) . . . . ?
C20 C13 C17 C16 82.55(18) . . . . ?
C12 C13 C17 C16 -150.13(17) . . . . ?
C14 C13 C17 C16 -35.31(18) . . . . ?
C15 C16 C17 C21 140.51(18) . . . . ?
C15 C16 C17 C13 12.6(2) . . . . ?
O2 C3 C2 C1 -57.37(19) . . . . ?
C7 C3 C2 C1 179.65(16) . . . . ?
C4 C3 C2 C1 56.7(2) . . . . ?
C24 C23 C22 C21 179.01(17) . . . . ?
C27 C21 C22 C23 71.7(2) . . . . ?
C17 C21 C22 C23 -161.92(16) . . . . ?
C9 C14 C15 C16 -165.02(18) . . . . ?
C13 C14 C15 C16 -38.5(2) . . . . ?
C17 C16 C15 C14 15.5(2) . . . . ?
C18 O1 C1 C6 158.54(16) . . . . ?
C18 O1 C1 C2 -80.6(2) . . . . ?
C5 C6 C1 O1 176.69(15) . . . . ?
C5 C6 C1 C2 55.8(2) . . . . ?
C3 C2 C1 O1 -175.69(16) . . . . ?
C3 C2 C1 C6 -56.3(2) . . . . ?
C10 C11 C12 C13 -54.5(2) . . . . ?
C20 C13 C12 C11 -67.3(2) . . . . ?
C14 C13 C12 C11 54.4(2) . . . . ?
C17 C13 C12 C11 166.04(16) . . . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.050

