# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Trimer_4
_database_code_depnum_ccdc_archive 'CCDC 1889089'
_audit_update_record             
;
2019-01-13 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H37 N3 O9'
_chemical_formula_sum            'C37 H37 N3 O9'
_chemical_formula_weight         667.70

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6086(14)
_cell_length_b                   11.1096(13)
_cell_length_c                   15.126(2)
_cell_angle_alpha                104.594(3)
_cell_angle_beta                 106.964(4)
_cell_angle_gamma                93.190(3)
_cell_volume                     1634.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5752
_cell_measurement_theta_min      2.604
_cell_measurement_theta_max      26.320

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_process_details   
;
See Sheldrick, G. M. (2002). SADABS.
 University of Gottingen, Germany. 
;
_exptl_special_details           
; 
 The crystal temperature was held constant 
 using an Oxford Cryosystems 
 Cryostream 600 system. 
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_monochromator  
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_measurement_device_type  'ApexII camera'
_diffrn_measurement_method       'rotation images'
_diffrn_detector_area_resol_mean 
; 
120 microns
;
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18478
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6349
_reflns_number_gt                4349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX 2 software, Bruker Nonius 2004 
;
_computing_cell_refinement       
;
APEX 2 software, Bruker Nonius 2004
;
_computing_data_reduction        
;
SAINT - Bruker Integration program embedded in
APEX 2 software, Bruker Nonius 2004
;
_computing_structure_solution    
;
SHELXS-97 (Sheldrick, G. M.     Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, G. M.     Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.) 
;
_computing_molecular_graphics    'ORTEP-III Version 1.08 (Farrugia, 2005)'
_computing_publication_material  
;
enCIFer: A program for viewing, editing and visualising CIFs. 
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, 
J. Applied Cryst., 37, 331-334, 2004
;
_refine_special_details          
; 
All H atoms were placed in calculated positions and refined using a riding 
model.  C-H distances: CH3, 0.98Α, CH2 0.99Α, aromatic, 0.95Α. 

All Uiso(H) values were constrained to be 1.2 times (1.5 for methyl) Ueq 
of the parent atom. 

N-H distance: 0.88Α. The  Uiso(H) value was constrained to be 1.2 
times Ueq of the parent atom.  

Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.3882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6349
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.57782(12) 1.59916(11) 0.87821(9) 0.0390(3) Uani 1 1 d . . .
O2 O 0.76953(15) 1.80071(13) 0.95943(11) 0.0572(4) Uani 1 1 d . . .
O3 O 0.92963(15) 1.71890(14) 1.04055(11) 0.0611(4) Uani 1 1 d . . .
O4 O 0.60255(12) 1.21507(11) 0.61191(9) 0.0363(3) Uani 1 1 d . . .
O5 O 1.04958(11) 1.10933(11) 0.69121(9) 0.0378(3) Uani 1 1 d . . .
O6 O 0.75229(12) 0.63548(11) 0.37963(9) 0.0369(3) Uani 1 1 d . . .
O7 O 1.22665(11) 0.63057(11) 0.50540(8) 0.0325(3) Uani 1 1 d . . .
O8 O 1.25951(13) 0.20104(13) 0.28638(10) 0.0492(4) Uani 1 1 d . . .
O9 O 1.04537(13) 0.13260(12) 0.19982(9) 0.0431(3) Uani 1 1 d . . .
N1 N 0.83537(17) 1.71480(16) 0.96836(13) 0.0424(4) Uani 1 1 d . . .
N2 N 0.81810(14) 1.18164(13) 0.67010(10) 0.0319(4) Uani 1 1 d . . .
H8 H 0.8941 1.2172 0.7147 0.038 Uiso 1 1 calc R . .
N3 N 0.97640(14) 0.66124(13) 0.45259(10) 0.0289(3) Uani 1 1 d . . .
H9 H 1.0432 0.7142 0.4968 0.035 Uiso 1 1 calc R . .
C1 C 0.29942(17) 1.57644(18) 0.95409(13) 0.0352(4) Uani 1 1 d . . .
H1 H 0.2950 1.4906 0.9535 0.042 Uiso 1 1 calc R . .
C2 C 0.23405(18) 1.6570(2) 1.00645(13) 0.0415(5) Uani 1 1 d . . .
H2 H 0.1860 1.6262 1.0422 0.050 Uiso 1 1 calc R . .
C3 C 0.23895(19) 1.7810(2) 1.00649(14) 0.0430(5) Uani 1 1 d . . .
H3 H 0.1927 1.8352 1.0412 0.052 Uiso 1 1 calc R . .
C4 C 0.31096(19) 1.82744(19) 0.95610(14) 0.0418(5) Uani 1 1 d . . .
H4 H 0.3147 1.9132 0.9565 0.050 Uiso 1 1 calc R . .
C5 C 0.37753(18) 1.74737(17) 0.90511(13) 0.0346(4) Uani 1 1 d . . .
H5 H 0.4282 1.7792 0.8714 0.041 Uiso 1 1 calc R . .
C6 C 0.37103(16) 1.62131(16) 0.90272(12) 0.0289(4) Uani 1 1 d . . .
C7 C 0.44400(16) 1.53574(17) 0.84686(13) 0.0317(4) Uani 1 1 d . . .
H7A H 0.4430 1.4534 0.8609 0.038 Uiso 1 1 calc R . .
H7B H 0.4024 1.5220 0.7768 0.038 Uiso 1 1 calc R . .
C8 C 0.67012(17) 1.54170(17) 0.84361(12) 0.0310(4) Uani 1 1 d . . .
C9 C 0.80219(18) 1.59817(16) 0.88848(13) 0.0331(4) Uani 1 1 d . . .
C10 C 0.90622(18) 1.54494(17) 0.86449(13) 0.0342(4) Uani 1 1 d . . .
H10 H 0.9951 1.5853 0.8967 0.041 Uiso 1 1 calc R . .
C11 C 0.88040(17) 1.43232(17) 0.79319(12) 0.0320(4) Uani 1 1 d . . .
H11 H 0.9515 1.3952 0.7760 0.038 Uiso 1 1 calc R . .
C12 C 0.75003(17) 1.37360(16) 0.74681(12) 0.0279(4) Uani 1 1 d . . .
C13 C 0.64442(17) 1.42832(16) 0.77104(12) 0.0292(4) Uani 1 1 d . . .
H13 H 0.5555 1.3885 0.7382 0.035 Uiso 1 1 calc R . .
C14 C 0.71470(17) 1.24956(16) 0.66909(12) 0.0276(4) Uani 1 1 d . . .
C15 C 0.82065(17) 1.06298(16) 0.61008(12) 0.0281(4) Uani 1 1 d . . .
C16 C 0.94697(17) 1.02276(16) 0.62338(12) 0.0295(4) Uani 1 1 d . . .
C17 C 0.96048(17) 0.90644(16) 0.56983(12) 0.0300(4) Uani 1 1 d . . .
H17 H 1.0460 0.8804 0.5791 0.036 Uiso 1 1 calc R . .
C18 C 0.84859(16) 0.82682(16) 0.50197(12) 0.0264(4) Uani 1 1 d . . .
C19 C 0.72405(17) 0.86647(16) 0.49005(12) 0.0295(4) Uani 1 1 d . . .
H19 H 0.6476 0.8125 0.4446 0.035 Uiso 1 1 calc R . .
C20 C 0.70928(17) 0.98350(16) 0.54331(12) 0.0307(4) Uani 1 1 d . . .
H20 H 0.6235 1.0091 0.5341 0.037 Uiso 1 1 calc R . .
C21 C 0.85359(17) 0.69978(16) 0.43960(12) 0.0275(4) Uani 1 1 d . . .
C22 C 1.00948(16) 0.54754(16) 0.40423(12) 0.0265(4) Uani 1 1 d . . .
C23 C 1.14547(16) 0.53199(16) 0.43278(12) 0.0271(4) Uani 1 1 d . . .
C24 C 1.18722(17) 0.42433(16) 0.38819(12) 0.0295(4) Uani 1 1 d . . .
H24 H 1.2788 0.4145 0.4069 0.035 Uiso 1 1 calc R . .
C25 C 1.09403(17) 0.32963(16) 0.31529(12) 0.0290(4) Uani 1 1 d . . .
C26 C 0.96060(17) 0.34406(17) 0.28800(12) 0.0314(4) Uani 1 1 d . . .
H26 H 0.8977 0.2793 0.2390 0.038 Uiso 1 1 calc R . .
C27 C 0.91806(17) 0.45263(16) 0.33186(12) 0.0303(4) Uani 1 1 d . . .
H27 H 0.8264 0.4621 0.3124 0.036 Uiso 1 1 calc R . .
C28 C 1.17783(17) 1.06830(17) 0.72437(14) 0.0360(4) Uani 1 1 d . . .
H28A H 1.2075 1.0285 0.6689 0.043 Uiso 1 1 calc R . .
H28B H 1.1720 1.0063 0.7604 0.043 Uiso 1 1 calc R . .
C29 C 1.27492(18) 1.18367(17) 0.78917(13) 0.0364(4) Uani 1 1 d . . .
H29A H 1.2413 1.2238 0.8424 0.044 Uiso 1 1 calc R . .
H29B H 1.2785 1.2444 0.7517 0.044 Uiso 1 1 calc R . .
C30 C 1.41631(18) 1.15566(18) 0.83206(13) 0.0377(5) Uani 1 1 d . . .
H30A H 1.4160 1.1113 0.8811 0.045 Uiso 1 1 calc R . .
H30B H 1.4759 1.2363 0.8652 0.045 Uiso 1 1 calc R . .
C31 C 1.47394(18) 1.07568(17) 0.75778(14) 0.0375(5) Uani 1 1 d . . .
H31A H 1.4330 1.0908 0.6945 0.045 Uiso 1 1 calc R . .
H31B H 1.5709 1.1034 0.7777 0.045 Uiso 1 1 calc R . .
C32 C 1.45044(18) 0.93505(17) 0.74672(13) 0.0360(4) Uani 1 1 d . . .
H32A H 1.5276 0.9138 0.7926 0.043 Uiso 1 1 calc R . .
H32B H 1.3712 0.9178 0.7659 0.043 Uiso 1 1 calc R . .
C33 C 1.42983(18) 0.84727(17) 0.64670(13) 0.0343(4) Uani 1 1 d . . .
H33A H 1.3493 0.8631 0.6005 0.041 Uiso 1 1 calc R . .
H33B H 1.5070 0.8648 0.6254 0.041 Uiso 1 1 calc R . .
C34 C 1.41429(18) 0.71016(17) 0.64696(13) 0.0344(4) Uani 1 1 d . . .
H34A H 1.5018 0.6915 0.6825 0.041 Uiso 1 1 calc R . .
H34B H 1.3523 0.6994 0.6831 0.041 Uiso 1 1 calc R . .
C35 C 1.36406(17) 0.61435(17) 0.54934(13) 0.0339(4) Uani 1 1 d . . .
H35A H 1.4188 0.6280 0.5089 0.041 Uiso 1 1 calc R . .
H35B H 1.3686 0.5283 0.5564 0.041 Uiso 1 1 calc R . .
C36 C 1.14457(19) 0.21692(17) 0.26790(13) 0.0336(4) Uani 1 1 d . . .
C37 C 1.0865(2) 0.01997(18) 0.14972(15) 0.0498(6) Uani 1 1 d . . .
H37A H 1.1439 0.0426 0.1144 0.075 Uiso 1 1 calc R . .
H37B H 1.0077 -0.0374 0.1044 0.075 Uiso 1 1 calc R . .
H37C H 1.1356 -0.0214 0.1966 0.075 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.357(2) . ?
O1 C7 1.437(2) . ?
O2 N1 1.225(2) . ?
O3 N1 1.236(2) . ?
O4 C14 1.222(2) . ?
O5 C16 1.377(2) . ?
O5 C28 1.448(2) . ?
O6 C21 1.228(2) . ?
O7 C23 1.373(2) . ?
O7 C35 1.457(2) . ?
O8 C36 1.202(2) . ?
O9 C36 1.348(2) . ?
O9 C37 1.451(2) . ?
N1 C9 1.475(2) . ?
N2 C14 1.364(2) . ?
N2 C15 1.406(2) . ?
N2 H8 0.8800 . ?
N3 C21 1.369(2) . ?
N3 C22 1.410(2) . ?
N3 H9 0.8800 . ?
C1 C6 1.388(2) . ?
C1 C2 1.393(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.396(2) . ?
C8 C13 1.399(2) . ?
C9 C10 1.377(2) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(2) . ?
C12 C14 1.513(2) . ?
C13 H13 0.9500 . ?
C15 C20 1.391(2) . ?
C15 C16 1.411(2) . ?
C16 C17 1.381(2) . ?
C17 C18 1.400(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 C21 1.500(2) . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C27 1.391(2) . ?
C22 C23 1.414(2) . ?
C23 C24 1.381(2) . ?
C24 C25 1.401(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 C36 1.489(2) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.515(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.534(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.544(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.511(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C8 O1 C7 119.32(13) . . ?
C16 O5 C28 118.18(13) . . ?
C23 O7 C35 118.04(13) . . ?
C36 O9 C37 115.35(15) . . ?
O2 N1 O3 124.29(17) . . ?
O2 N1 C9 118.88(18) . . ?
O3 N1 C9 116.82(17) . . ?
C14 N2 C15 129.29(15) . . ?
C14 N2 H8 115.4 . . ?
C15 N2 H8 115.4 . . ?
C21 N3 C22 128.29(14) . . ?
C21 N3 H9 115.9 . . ?
C22 N3 H9 115.9 . . ?
C6 C1 C2 120.16(19) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 120.09(19) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.42(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.83(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.13(16) . . ?
C1 C6 C7 120.80(17) . . ?
C5 C6 C7 120.05(16) . . ?
O1 C7 C6 105.51(13) . . ?
O1 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
O1 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
O1 C8 C9 116.45(15) . . ?
O1 C8 C13 125.43(16) . . ?
C9 C8 C13 118.03(15) . . ?
C10 C9 C8 122.19(16) . . ?
C10 C9 N1 117.48(16) . . ?
C8 C9 N1 120.23(15) . . ?
C9 C10 C11 119.56(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 119.79(16) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.49(16) . . ?
C11 C12 C14 122.63(15) . . ?
C13 C12 C14 116.88(15) . . ?
C8 C13 C12 119.91(16) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O4 C14 N2 124.19(15) . . ?
O4 C14 C12 121.83(15) . . ?
N2 C14 C12 113.97(15) . . ?
C20 C15 N2 124.98(15) . . ?
C20 C15 C16 119.30(15) . . ?
N2 C15 C16 115.67(15) . . ?
O5 C16 C17 125.42(15) . . ?
O5 C16 C15 114.07(15) . . ?
C17 C16 C15 120.50(15) . . ?
C16 C17 C18 120.25(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.95(16) . . ?
C19 C18 C21 116.96(15) . . ?
C17 C18 C21 124.09(15) . . ?
C20 C19 C18 121.32(16) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 119.67(16) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O6 C21 N3 122.47(15) . . ?
O6 C21 C18 121.06(15) . . ?
N3 C21 C18 116.46(14) . . ?
C27 C22 N3 124.36(15) . . ?
C27 C22 C23 119.35(15) . . ?
N3 C22 C23 116.29(14) . . ?
O7 C23 C24 125.24(15) . . ?
O7 C23 C22 114.53(14) . . ?
C24 C23 C22 120.23(15) . . ?
C23 C24 C25 119.77(16) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.08(16) . . ?
C26 C25 C36 122.25(16) . . ?
C24 C25 C36 117.65(15) . . ?
C25 C26 C27 120.47(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.09(16) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O5 C28 C29 107.20(15) . . ?
O5 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O5 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 C30 113.76(15) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 114.50(15) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 113.31(16) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 116.56(16) . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C34 C33 C32 111.07(15) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 116.08(16) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
O7 C35 C34 106.98(14) . . ?
O7 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
O7 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
O8 C36 O9 122.89(17) . . ?
O8 C36 C25 125.21(17) . . ?
O9 C36 C25 111.90(15) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C6 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C7 179.10(16) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 C7 179.97(16) . . . . ?
C8 O1 C7 C6 176.81(15) . . . . ?
C1 C6 C7 O1 -127.90(17) . . . . ?
C5 C6 C7 O1 50.6(2) . . . . ?
C7 O1 C8 C9 -169.60(16) . . . . ?
C7 O1 C8 C13 6.8(3) . . . . ?
O1 C8 C9 C10 175.66(17) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
O1 C8 C9 N1 -0.6(3) . . . . ?
C13 C8 C9 N1 -177.27(17) . . . . ?
O2 N1 C9 C10 136.75(19) . . . . ?
O3 N1 C9 C10 -43.0(2) . . . . ?
O2 N1 C9 C8 -46.8(3) . . . . ?
O3 N1 C9 C8 133.47(19) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
N1 C9 C10 C11 176.89(17) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C14 -179.22(16) . . . . ?
O1 C8 C13 C12 -175.02(17) . . . . ?
C9 C8 C13 C12 1.3(3) . . . . ?
C11 C12 C13 C8 -1.2(3) . . . . ?
C14 C12 C13 C8 178.73(16) . . . . ?
C15 N2 C14 O4 -0.4(3) . . . . ?
C15 N2 C14 C12 179.00(16) . . . . ?
C11 C12 C14 O4 -160.29(17) . . . . ?
C13 C12 C14 O4 19.8(2) . . . . ?
C11 C12 C14 N2 20.3(2) . . . . ?
C13 C12 C14 N2 -159.65(16) . . . . ?
C14 N2 C15 C20 -8.5(3) . . . . ?
C14 N2 C15 C16 174.08(17) . . . . ?
C28 O5 C16 C17 -13.4(3) . . . . ?
C28 O5 C16 C15 167.61(15) . . . . ?
C20 C15 C16 O5 179.95(15) . . . . ?
N2 C15 C16 O5 -2.5(2) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
N2 C15 C16 C17 178.48(16) . . . . ?
O5 C16 C17 C18 -179.26(16) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C21 179.14(16) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C21 C18 C19 C20 -178.94(16) . . . . ?
C18 C19 C20 C15 -0.1(3) . . . . ?
N2 C15 C20 C19 -178.02(16) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
C22 N3 C21 O6 -0.8(3) . . . . ?
C22 N3 C21 C18 -179.95(15) . . . . ?
C19 C18 C21 O6 1.4(2) . . . . ?
C17 C18 C21 O6 -178.18(17) . . . . ?
C19 C18 C21 N3 -179.39(15) . . . . ?
C17 C18 C21 N3 1.0(2) . . . . ?
C21 N3 C22 C27 0.4(3) . . . . ?
C21 N3 C22 C23 -179.66(16) . . . . ?
C35 O7 C23 C24 -9.6(2) . . . . ?
C35 O7 C23 C22 170.68(15) . . . . ?
C27 C22 C23 O7 -179.29(15) . . . . ?
N3 C22 C23 O7 0.8(2) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
N3 C22 C23 C24 -178.96(15) . . . . ?
O7 C23 C24 C25 179.42(16) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C36 178.53(16) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C36 C25 C26 C27 -177.80(17) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
N3 C22 C27 C26 179.60(16) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C16 O5 C28 C29 173.82(15) . . . . ?
O5 C28 C29 C30 179.00(15) . . . . ?
C28 C29 C30 C31 50.1(2) . . . . ?
C29 C30 C31 C32 -93.2(2) . . . . ?
C30 C31 C32 C33 146.95(16) . . . . ?
C31 C32 C33 C34 177.24(15) . . . . ?
C32 C33 C34 C35 167.24(15) . . . . ?
C23 O7 C35 C34 -158.99(15) . . . . ?
C33 C34 C35 O7 -67.52(19) . . . . ?
C37 O9 C36 O8 0.1(3) . . . . ?
C37 O9 C36 C25 179.70(16) . . . . ?
C26 C25 C36 O8 177.53(19) . . . . ?
C24 C25 C36 O8 -0.9(3) . . . . ?
C26 C25 C36 O9 -2.1(2) . . . . ?
C24 C25 C36 O9 179.51(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H9 O7 0.88 2.19 2.6082(18) 108.9 .
N2 H8 O5 0.88 2.15 2.5824(18) 109.5 .

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038

_olex2_submission_special_instructions 'No special instructions were received'
