# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cu_d8v17103_0m
_database_code_depnum_ccdc_archive 'CCDC 1565400'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 N3 O7, H2 O'
_chemical_formula_sum            'C29 H31 N3 O8'
_chemical_formula_weight         549.57
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_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                   13.172(3)
_cell_length_b                   6.6186(8)
_cell_length_c                   16.673(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.481(18)
_cell_angle_gamma                90
_cell_volume                     1343.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1413 before and 0.0873 after correction. The Ratio of minimum to maximum transmission is 0.7335. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17501
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.274
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4241
_reflns_number_total             4854
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.113
_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)+(0.0216P)²+0.2695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15),
 C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
O1 O 0.60629(18) 0.8163(3) 0.17263(14) 0.0332(5) Uani 1 1 d . . . . .
O2 O 0.47927(17) 0.5129(3) 0.27310(14) 0.0328(5) Uani 1 1 d . . . . .
O3 O 0.9446(2) 0.5939(5) 0.2714(2) 0.0553(7) Uani 1 1 d . . . . .
O4 O 0.7307(3) -0.1899(5) -0.0024(2) 0.0679(9) Uani 1 1 d . . . . .
O5 O 0.5711(3) -0.0482(5) -0.0541(2) 0.0655(8) Uani 1 1 d . . . . .
O6 O 0.71507(19) 0.2872(3) 0.68741(14) 0.0363(5) Uani 1 1 d . . . . .
O7 O 0.81070(19) 0.5536(4) 0.76779(14) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.7832(2) 0.7098(4) 0.27083(18) 0.0335(6) Uani 1 1 d . . . . .
N2 N 0.7363(2) 0.5858(4) 0.62628(17) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.770714 0.699208 0.638310 0.038 Uiso 1 1 calc R . . . .
N3 N 0.6667(3) -0.0537(5) -0.0037(2) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.6640(2) 0.7013(5) 0.2485(2) 0.0299(7) Uani 1 1 d . . . . .
H1 H 0.637765 0.561300 0.241919 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6457(2) 0.8076(5) 0.3248(2) 0.0288(6) Uani 1 1 d . . . . .
C3 C 0.5477(3) 0.9485(5) 0.2786(2) 0.0323(7) Uani 1 1 d . . . . .
H3A H 0.478249 0.879844 0.266212 0.039 Uiso 1 1 calc R . . . .
H3B H 0.550540 1.068455 0.312770 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5644(3) 1.0001(5) 0.1955(2) 0.0363(7) Uani 1 1 d . . . . .
H4A H 0.495502 1.039249 0.149868 0.044 Uiso 1 1 calc R . . . .
H4B H 0.616687 1.109666 0.205234 0.044 Uiso 1 1 calc R . . . .
C5 C 0.7501(3) 0.9308(5) 0.3644(2) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.8293(3) 0.8647(5) 0.3333(2) 0.0362(8) Uani 1 1 d . . . . .
C7 C 0.9323(3) 0.9563(6) 0.3608(2) 0.0452(9) Uani 1 1 d . . . . .
H7 H 0.986100 0.910170 0.341890 0.054 Uiso 1 1 calc R . . . .
C8 C 0.9520(3) 1.1187(7) 0.4174(3) 0.0513(10) Uani 1 1 d . . . . .
H8 H 1.020210 1.181752 0.436598 0.062 Uiso 1 1 calc R . . . .
C9 C 0.8729(3) 1.1894(6) 0.4461(3) 0.0503(10) Uani 1 1 d . . . . .
H9 H 0.887565 1.300877 0.482781 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7718(3) 1.0937(6) 0.4200(2) 0.0426(8) Uani 1 1 d . . . . .
H10 H 0.718803 1.139091 0.439976 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6258(2) 0.6624(5) 0.3891(2) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.6899(3) 0.6719(5) 0.4771(2) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.748376 0.762251 0.496379 0.034 Uiso 1 1 calc R . . . .
C13 C 0.6693(2) 0.5496(5) 0.5379(2) 0.0286(6) Uani 1 1 d . . . . .
C14 C 0.5827(3) 0.4152(5) 0.5097(2) 0.0310(7) Uani 1 1 d . . . . .
H14 H 0.567505 0.333937 0.549233 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5181(3) 0.4024(5) 0.4210(2) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.459968 0.311216 0.401810 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5390(2) 0.5228(5) 0.3616(2) 0.0288(7) Uani 1 1 d . . . . .
C17 C 0.3804(3) 0.3960(5) 0.2443(2) 0.0325(7) Uani 1 1 d . . . . .
H17A H 0.397815 0.257237 0.260513 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.344678 0.405690 0.182307 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.332255 0.446580 0.270721 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.8438(3) 0.5815(5) 0.2426(2) 0.0379(8) Uani 1 1 d . . . . .
C19 C 0.7889(3) 0.4220(5) 0.1766(2) 0.0361(8) Uani 1 1 d . . . . .
C20 C 0.6881(3) 0.4417(5) 0.1064(2) 0.0375(8) Uani 1 1 d . . . . .
H20 H 0.647879 0.560358 0.099603 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6478(3) 0.2864(6) 0.0472(2) 0.0396(8) Uani 1 1 d . . . . .
H21 H 0.580990 0.299107 0.000424 0.048 Uiso 1 1 calc R . . . .
C22 C 0.7096(3) 0.1114(6) 0.0594(2) 0.0409(8) Uani 1 1 d . . . . .
C23 C 0.8091(3) 0.0882(6) 0.1268(3) 0.0458(9) Uani 1 1 d . . . . .
H23 H 0.848890 -0.030926 0.133257 0.055 Uiso 1 1 calc R . . . .
C24 C 0.8490(3) 0.2448(6) 0.1847(3) 0.0449(9) Uani 1 1 d . . . . .
H24 H 0.917137 0.232000 0.229929 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7512(2) 0.4591(5) 0.6933(2) 0.0307(7) Uani 1 1 d . . . . .
C26 C 0.8519(3) 0.4432(6) 0.8515(2) 0.0382(8) Uani 1 1 d . . . . .
C27 C 0.7563(3) 0.3851(6) 0.8763(3) 0.0483(9) Uani 1 1 d . . . . .
H27A H 0.715595 0.504118 0.878229 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.783748 0.321768 0.932367 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.709084 0.292790 0.834066 0.072 Uiso 1 1 calc GR . . . .
C28 C 0.9197(3) 0.2631(7) 0.8456(3) 0.0560(11) Uani 1 1 d . . . . .
H28A H 0.871660 0.157157 0.813228 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.962927 0.215558 0.902962 0.084 Uiso 1 1 calc GR . . . .
H28C H 0.967355 0.302362 0.816878 0.084 Uiso 1 1 calc GR . . . .
C29 C 0.9216(3) 0.6015(7) 0.9130(2) 0.0522(10) Uani 1 1 d . . . . .
H29A H 0.979432 0.642698 0.894955 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.952856 0.546377 0.970605 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.876854 0.716223 0.912766 0.078 Uiso 1 1 calc GR . . . .
O8 O 0.8335(2) 0.9735(4) 0.64137(18) 0.0446(6) Uani 1 1 d . . . . .
H8A H 0.898(4) 1.006(9) 0.670(3) 0.072(16) Uiso 1 1 d . . . . .
H8B H 0.785(4) 1.075(9) 0.649(3) 0.082(17) Uiso 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
O1 C1 1.421(4) . ?
O1 C4 1.446(4) . ?
O2 C16 1.382(4) . ?
O2 C17 1.431(4) . ?
O3 C18 1.231(4) . ?
O4 N3 1.228(5) . ?
O5 N3 1.218(5) . ?
O6 C25 1.223(4) . ?
O7 C25 1.343(4) . ?
O7 C26 1.482(4) . ?
N1 C1 1.470(4) . ?
N1 C6 1.421(5) . ?
N1 C18 1.366(5) . ?
N2 H2 0.8600 . ?
N2 C13 1.419(4) . ?
N2 C25 1.350(4) . ?
N3 C22 1.472(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.551(4) . ?
C2 C3 1.539(4) . ?
C2 C5 1.516(4) . ?
C2 C11 1.536(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.523(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.402(5) . ?
C5 C10 1.379(5) . ?
C6 C7 1.394(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 C16 1.403(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(4) . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.497(5) . ?
C19 C20 1.400(5) . ?
C19 C24 1.392(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(5) . ?
C22 C23 1.370(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9300 . ?
C26 C27 1.518(5) . ?
C26 C28 1.515(5) . ?
C26 C29 1.508(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O8 H8A 0.83(5) . ?
O8 H8B 0.97(6) . ?

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
C1 O1 C4 110.2(2) . . ?
C16 O2 C17 117.2(2) . . ?
C25 O7 C26 121.0(3) . . ?
C6 N1 C1 109.2(3) . . ?
C18 N1 C1 126.6(3) . . ?
C18 N1 C6 124.0(3) . . ?
C13 N2 H2 116.9 . . ?
C25 N2 H2 116.9 . . ?
C25 N2 C13 126.2(3) . . ?
O4 N3 C22 117.3(4) . . ?
O5 N3 O4 123.8(4) . . ?
O5 N3 C22 118.9(3) . . ?
O1 C1 N1 111.2(2) . . ?
O1 C1 H1 111.2 . . ?
O1 C1 C2 106.8(2) . . ?
N1 C1 H1 111.2 . . ?
N1 C1 C2 105.1(3) . . ?
C2 C1 H1 111.2 . . ?
C3 C2 C1 103.2(2) . . ?
C5 C2 C1 101.7(2) . . ?
C5 C2 C3 109.9(3) . . ?
C5 C2 C11 113.6(3) . . ?
C11 C2 C1 114.2(3) . . ?
C11 C2 C3 113.2(2) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C4 C3 C2 101.9(3) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
O1 C4 C3 104.7(2) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C2 110.5(3) . . ?
C10 C5 C2 129.3(3) . . ?
C10 C5 C6 120.1(3) . . ?
C5 C6 N1 109.0(3) . . ?
C7 C6 N1 130.1(4) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 119.7(4) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C2 120.9(3) . . ?
C12 C11 C16 117.8(3) . . ?
C16 C11 C2 121.2(3) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 N2 116.0(3) . . ?
C14 C13 N2 124.6(3) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
O2 C16 C11 116.2(3) . . ?
C15 C16 O2 123.4(3) . . ?
C15 C16 C11 120.5(3) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 N1 120.6(3) . . ?
O3 C18 C19 118.6(3) . . ?
N1 C18 C19 120.7(3) . . ?
C20 C19 C18 125.9(3) . . ?
C24 C19 C18 115.2(3) . . ?
C24 C19 C20 118.8(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 N3 118.2(4) . . ?
C23 C22 N3 119.2(3) . . ?
C23 C22 C21 122.6(4) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
O6 C25 O7 125.4(3) . . ?
O6 C25 N2 125.7(3) . . ?
O7 C25 N2 109.0(3) . . ?
O7 C26 C27 109.8(3) . . ?
O7 C26 C28 109.8(3) . . ?
O7 C26 C29 101.9(3) . . ?
C28 C26 C27 112.9(4) . . ?
C29 C26 C27 110.1(3) . . ?
C29 C26 C28 111.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H8A O8 H8B 109(5) . . ?

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
N2 H2 O8 0.86 1.99 2.835(4) 168.6 .
O8 H8A O3 0.83(5) 2.01(5) 2.836(4) 175(5) 2_756
O8 H8B O6 0.97(6) 1.92(6) 2.872(4) 168(5) 1_565

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
O1 C1 C2 C3 16.0(3) . . . . ?
O1 C1 C2 C5 -97.9(3) . . . . ?
O1 C1 C2 C11 139.3(3) . . . . ?
O3 C18 C19 C20 -144.1(4) . . . . ?
O3 C18 C19 C24 31.8(5) . . . . ?
O4 N3 C22 C21 166.1(3) . . . . ?
O4 N3 C22 C23 -12.9(5) . . . . ?
O5 N3 C22 C21 -13.7(5) . . . . ?
O5 N3 C22 C23 167.3(3) . . . . ?
N1 C1 C2 C3 134.1(3) . . . . ?
N1 C1 C2 C5 20.2(3) . . . . ?
N1 C1 C2 C11 -102.5(3) . . . . ?
N1 C6 C7 C8 174.0(3) . . . . ?
N1 C18 C19 C20 36.3(5) . . . . ?
N1 C18 C19 C24 -147.7(3) . . . . ?
N2 C13 C14 C15 175.8(3) . . . . ?
N3 C22 C23 C24 179.1(3) . . . . ?
C1 O1 C4 C3 -27.9(3) . . . . ?
C1 N1 C6 C5 11.0(4) . . . . ?
C1 N1 C6 C7 -165.5(3) . . . . ?
C1 N1 C18 O3 -174.0(3) . . . . ?
C1 N1 C18 C19 5.5(5) . . . . ?
C1 C2 C3 C4 -31.4(3) . . . . ?
C1 C2 C5 C6 -14.6(3) . . . . ?
C1 C2 C5 C10 162.2(3) . . . . ?
C1 C2 C11 C12 125.6(3) . . . . ?
C1 C2 C11 C16 -57.6(4) . . . . ?
C2 C3 C4 O1 36.4(3) . . . . ?
C2 C5 C6 N1 3.1(4) . . . . ?
C2 C5 C6 C7 180.0(3) . . . . ?
C2 C5 C10 C9 -177.6(3) . . . . ?
C2 C11 C12 C13 176.0(3) . . . . ?
C2 C11 C16 O2 5.2(4) . . . . ?
C2 C11 C16 C15 -175.8(3) . . . . ?
C3 C2 C5 C6 -123.4(3) . . . . ?
C3 C2 C5 C10 53.4(4) . . . . ?
C3 C2 C11 C12 -116.7(3) . . . . ?
C3 C2 C11 C16 60.1(4) . . . . ?
C4 O1 C1 N1 -106.9(3) . . . . ?
C4 O1 C1 C2 7.2(3) . . . . ?
C5 C2 C3 C4 76.4(3) . . . . ?
C5 C2 C11 C12 9.6(4) . . . . ?
C5 C2 C11 C16 -173.6(3) . . . . ?
C5 C6 C7 C8 -2.2(5) . . . . ?
C6 N1 C1 O1 95.2(3) . . . . ?
C6 N1 C1 C2 -19.9(3) . . . . ?
C6 N1 C18 O3 0.5(5) . . . . ?
C6 N1 C18 C19 180.0(3) . . . . ?
C6 C5 C10 C9 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C9 C10 C5 -1.2(6) . . . . ?
C10 C5 C6 N1 -174.1(3) . . . . ?
C10 C5 C6 C7 2.8(5) . . . . ?
C11 C2 C3 C4 -155.4(3) . . . . ?
C11 C2 C5 C6 108.5(3) . . . . ?
C11 C2 C5 C10 -74.6(4) . . . . ?
C11 C12 C13 N2 -175.5(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C11 C16 O2 -177.9(3) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 N2 C25 O6 5.3(5) . . . . ?
C13 N2 C25 O7 -173.6(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 O2 178.5(3) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C17 O2 C16 C11 -170.4(3) . . . . ?
C17 O2 C16 C15 10.6(4) . . . . ?
C18 N1 C1 O1 -89.6(4) . . . . ?
C18 N1 C1 C2 155.2(3) . . . . ?
C18 N1 C6 C5 -164.3(3) . . . . ?
C18 N1 C6 C7 19.1(5) . . . . ?
C18 C19 C20 C21 177.1(3) . . . . ?
C18 C19 C24 C23 -178.3(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C24 C23 -2.1(5) . . . . ?
C20 C21 C22 N3 -179.9(3) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C19 1.4(6) . . . . ?
C24 C19 C20 C21 1.3(5) . . . . ?
C25 O7 C26 C27 -68.8(4) . . . . ?
C25 O7 C26 C28 55.9(4) . . . . ?
C25 O7 C26 C29 174.5(3) . . . . ?
C25 N2 C13 C12 -162.3(3) . . . . ?
C25 N2 C13 C14 22.4(5) . . . . ?
C26 O7 C25 O6 8.8(5) . . . . ?
C26 O7 C25 N2 -172.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
