# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1853680'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_audit_creation_date             2018-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.07(C31 H29 N2 O6)'
_chemical_formula_sum            'C2.30 H2.15 N0.15 O0.44'
_chemical_formula_weight         38.93
_chemical_absolute_configuration unk
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.4217(6)
_cell_length_b                   17.9017(12)
_cell_length_c                   18.0406(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2719.9(3)
_cell_formula_units_Z            54
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.747111
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0395 before and 0.0243 after correction.
The Ratio of minimum to maximum transmission is 0.7471.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15678
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3561
_reflns_number_total             5572
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          
;
 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. 
;
_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. Rigid bond restraints
 C31, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C17(H17), C5(H5), C3(H3), C11(H11), C15(H15), C14(H14),
 C4(H4), C13(H13), C12(H12), C21(H21), C22(H22), C20(H20), C23(H23)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.0037(3) -0.82976(14) -0.21158(14) 0.0604(7) Uani 1 d . . . .
O3 O 0.4821(3) -0.96952(16) -0.30686(15) 0.0699(8) Uani 1 d . . . .
O6 O 0.1050(4) -0.86453(17) -0.44128(14) 0.0767(9) Uani 1 d . . . U
O4 O 0.5938(3) -0.94727(15) -0.19843(13) 0.0604(7) Uani 1 d . . . .
O5 O 0.0981(4) -0.76234(15) -0.36694(14) 0.0679(7) Uani 1 d . . . .
C8 C 0.1320(4) -0.80279(19) -0.22279(17) 0.0459(8) Uani 1 d . . . .
C7 C 0.2738(4) -0.84215(16) -0.26172(16) 0.0403(7) Uani 1 d . . . .
C25 C 0.4737(4) -0.94531(17) -0.2447(2) 0.0443(8) Uani 1 d . . . .
N1 N 0.1833(3) -0.73351(15) -0.20008(15) 0.0478(7) Uani 1 d . . . .
C1 C 0.4001(4) -0.78221(17) -0.25980(17) 0.0439(8) Uani 1 d . . . .
C6 C 0.3420(4) -0.72100(18) -0.22141(18) 0.0460(8) Uani 1 d . . . .
N2 N 0.2290(4) -0.86718(16) -0.33497(15) 0.0507(7) Uani 1 d . . . .
H2 H 0.2620 -0.9101 -0.3500 0.061 Uiso 1 calc . . R .
C2 C 0.5528(4) -0.7814(2) -0.2869(2) 0.0540(9) Uani 1 d . . . .
H2A H 0.5914 -0.8216 -0.3141 0.065 Uiso 1 calc . . R .
C17 C 0.3388(4) -0.8881(2) -0.12919(18) 0.0530(9) Uani 1 d . . . .
H17 H 0.3992 -0.8495 -0.1093 0.064 Uiso 1 calc . . R .
C16 C 0.3231(4) -0.91032(18) -0.21244(18) 0.0439(8) Uani 1 d . . . .
C5 C 0.4365(5) -0.6592(2) -0.2073(2) 0.0605(10) Uani 1 d . . . .
H5 H 0.3977 -0.6188 -0.1805 0.073 Uiso 1 calc . . R .
C27 C 0.1381(4) -0.8261(2) -0.38054(18) 0.0496(8) Uani 1 d . . . .
C18 C 0.1963(4) -0.9745(2) -0.2121(3) 0.0603(10) Uani 1 d . . . .
C31 C -0.0371(5) -0.8508(2) -0.4849(2) 0.0617(8) Uani 1 d . . . U
O2 O 0.1446(4) -1.00500(15) -0.2665(2) 0.0844(9) Uani 1 d . . . .
C10 C 0.1287(4) -0.6790(2) -0.0768(2) 0.0563(9) Uani 1 d . . . .
C19 C 0.2371(5) -0.9417(3) -0.0887(2) 0.0679(12) Uani 1 d . . . .
C3 C 0.6487(5) -0.7195(2) -0.2731(2) 0.0674(11) Uani 1 d . . . .
H3 H 0.7529 -0.7187 -0.2902 0.081 Uiso 1 calc . . R .
C9 C 0.0843(5) -0.6817(2) -0.15803(19) 0.0620(10) Uani 1 d . . . .
H9A H -0.0260 -0.6967 -0.1626 0.074 Uiso 1 calc . . R .
H9B H 0.0947 -0.6321 -0.1790 0.074 Uiso 1 calc . . R .
C24 C 0.1608(5) -0.9909(3) -0.1342(3) 0.0778(14) Uani 1 d . . . .
C11 C 0.2020(6) -0.6187(2) -0.0450(3) 0.0793(13) Uani 1 d . . . .
H11 H 0.2217 -0.5764 -0.0734 0.095 Uiso 1 calc . . R .
C15 C 0.0994(5) -0.7404(2) -0.0327(2) 0.0616(10) Uani 1 d . . . .
H15 H 0.0486 -0.7819 -0.0527 0.074 Uiso 1 calc . . R .
C14 C 0.1448(6) -0.7409(3) 0.0412(2) 0.0793(13) Uani 1 d . . . .
H14 H 0.1253 -0.7826 0.0705 0.095 Uiso 1 calc . . R .
C4 C 0.5895(5) -0.6597(2) -0.2342(2) 0.0690(11) Uani 1 d . . . .
H4 H 0.6543 -0.6185 -0.2258 0.083 Uiso 1 calc . . R .
C13 C 0.2192(6) -0.6789(4) 0.0713(3) 0.0851(14) Uani 1 d . . . .
H13 H 0.2494 -0.6789 0.1209 0.102 Uiso 1 calc . . R .
C26 C 0.7438(5) -0.9757(3) -0.2257(3) 0.0799(13) Uani 1 d . . . .
H26A H 0.7592 -0.9595 -0.2760 0.120 Uiso 1 calc . . GR .
H26B H 0.7430 -1.0293 -0.2239 0.120 Uiso 1 calc . . GR .
H26C H 0.8286 -0.9570 -0.1954 0.120 Uiso 1 calc . . GR .
C12 C 0.2475(6) -0.6195(3) 0.0294(3) 0.0890(15) Uani 1 d . . . .
H12 H 0.2980 -0.5781 0.0497 0.107 Uiso 1 calc . . R .
C28 C -0.0320(7) -0.9099(3) -0.5443(3) 0.1051(18) Uani 1 d . . . .
H28A H 0.0620 -0.9035 -0.5737 0.158 Uiso 1 calc . . GR .
H28B H -0.1241 -0.9055 -0.5753 0.158 Uiso 1 calc . . GR .
H28C H -0.0306 -0.9584 -0.5216 0.158 Uiso 1 calc . . GR .
C29 C -0.0362(7) -0.7753(3) -0.5198(3) 0.0976(12) Uani 1 d . . . U
H29A H -0.0664 -0.7386 -0.4838 0.146 Uiso 1 calc . . GR .
H29B H -0.1102 -0.7745 -0.5603 0.146 Uiso 1 calc . . GR .
H29C H 0.0684 -0.7644 -0.5379 0.146 Uiso 1 calc . . GR .
C30 C -0.1751(7) -0.8598(5) -0.4349(4) 0.150(3) Uani 1 d . . . U
H30A H -0.1809 -0.9107 -0.4184 0.225 Uiso 1 calc . . GR .
H30B H -0.2707 -0.8472 -0.4611 0.225 Uiso 1 calc . . GR .
H30C H -0.1633 -0.8274 -0.3929 0.225 Uiso 1 calc . . GR .
C21 C 0.1219(12) -1.0035(7) 0.0137(6) 0.190(6) Uani 1 d . . . .
H21 H 0.1067 -1.0082 0.0645 0.229 Uiso 1 calc . . R .
C22 C 0.0515(11) -1.0528(6) -0.0309(8) 0.189(7) Uani 1 d . . . .
H22 H -0.0093 -1.0908 -0.0101 0.227 Uiso 1 calc . . R .
C20 C 0.2155(7) -0.9463(4) -0.0116(3) 0.107(2) Uani 1 d . . . .
H20 H 0.2623 -0.9123 0.0207 0.128 Uiso 1 calc . . R .
C23 C 0.0660(6) -1.0493(3) -0.1066(5) 0.123(3) Uani 1 d . . . .
H23 H 0.0162 -1.0834 -0.1378 0.148 Uiso 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 1.201(4) . ?
O3 C25 1.204(4) . ?
O6 C27 1.323(4) . ?
O6 C31 1.453(5) . ?
O4 C25 1.312(4) . ?
O4 C26 1.448(5) . ?
O5 C27 1.215(4) . ?
C8 C7 1.554(5) . ?
C8 N1 1.376(4) . ?
C7 C1 1.511(5) . ?
C7 N2 1.445(4) . ?
C7 C16 1.566(4) . ?
C25 C16 1.530(5) . ?
N1 C6 1.409(4) . ?
N1 C9 1.460(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.376(5) . ?
C6 C5 1.386(5) . ?
N2 C27 1.343(4) . ?
C2 C3 1.393(5) . ?
C17 C16 1.559(5) . ?
C17 C19 1.479(5) . ?
C16 C18 1.569(5) . ?
C5 C4 1.377(6) . ?
C18 O2 1.204(5) . ?
C18 C24 1.466(6) . ?
C31 C28 1.507(6) . ?
C31 C29 1.491(6) . ?
C31 C30 1.480(7) . ?
C10 C9 1.513(5) . ?
C10 C11 1.370(5) . ?
C10 C15 1.379(5) . ?
C19 C24 1.365(7) . ?
C19 C20 1.405(6) . ?
C3 C4 1.375(6) . ?
C24 C23 1.406(6) . ?
C11 C12 1.395(7) . ?
C15 C14 1.387(5) . ?
C14 C13 1.385(7) . ?
C13 C12 1.326(7) . ?
C21 C22 1.333(15) . ?
C21 C20 1.370(12) . ?
C22 C23 1.373(13) . ?

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
C27 O6 C31 122.3(3) . . ?
C25 O4 C26 117.8(3) . . ?
O1 C8 C7 125.8(3) . . ?
O1 C8 N1 126.5(3) . . ?
N1 C8 C7 107.6(3) . . ?
C8 C7 C16 107.5(3) . . ?
C1 C7 C8 102.0(2) . . ?
C1 C7 C16 110.7(2) . . ?
N2 C7 C8 110.7(2) . . ?
N2 C7 C1 115.1(3) . . ?
N2 C7 C16 110.3(2) . . ?
O3 C25 O4 122.5(3) . . ?
O3 C25 C16 123.4(3) . . ?
O4 C25 C16 114.1(3) . . ?
C8 N1 C6 111.1(3) . . ?
C8 N1 C9 123.2(3) . . ?
C6 N1 C9 125.7(3) . . ?
C6 C1 C7 108.9(3) . . ?
C2 C1 C7 131.1(3) . . ?
C2 C1 C6 120.0(3) . . ?
C1 C6 N1 110.2(3) . . ?
C1 C6 C5 121.4(3) . . ?
C5 C6 N1 128.4(3) . . ?
C27 N2 C7 122.6(3) . . ?
C1 C2 C3 119.1(3) . . ?
C19 C17 C16 105.2(3) . . ?
C7 C16 C18 113.1(3) . . ?
C25 C16 C7 108.8(3) . . ?
C25 C16 C17 113.6(3) . . ?
C25 C16 C18 105.4(3) . . ?
C17 C16 C7 111.8(3) . . ?
C17 C16 C18 103.9(3) . . ?
C4 C5 C6 117.9(4) . . ?
O6 C27 N2 110.0(3) . . ?
O5 C27 O6 126.6(3) . . ?
O5 C27 N2 123.3(3) . . ?
O2 C18 C16 125.1(4) . . ?
O2 C18 C24 128.0(4) . . ?
C24 C18 C16 106.8(4) . . ?
O6 C31 C28 104.0(3) . . ?
O6 C31 C29 112.2(4) . . ?
O6 C31 C30 107.4(4) . . ?
C29 C31 C28 109.6(4) . . ?
C30 C31 C28 112.3(5) . . ?
C30 C31 C29 111.1(5) . . ?
C11 C10 C9 122.8(4) . . ?
C11 C10 C15 117.8(4) . . ?
C15 C10 C9 119.3(3) . . ?
C24 C19 C17 113.2(4) . . ?
C24 C19 C20 119.8(5) . . ?
C20 C19 C17 127.1(5) . . ?
C4 C3 C2 120.0(4) . . ?
N1 C9 C10 112.4(3) . . ?
C19 C24 C18 110.6(3) . . ?
C19 C24 C23 122.3(6) . . ?
C23 C24 C18 127.1(6) . . ?
C10 C11 C12 121.2(5) . . ?
C10 C15 C14 120.7(4) . . ?
C13 C14 C15 119.7(5) . . ?
C3 C4 C5 121.6(4) . . ?
C12 C13 C14 120.0(5) . . ?
C13 C12 C11 120.5(5) . . ?
C22 C21 C20 123.3(10) . . ?
C21 C22 C23 122.1(9) . . ?
C21 C20 C19 116.6(8) . . ?
C22 C23 C24 115.9(8) . . ?

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 C8 C7 C1 -179.9(3) . . . . ?
O1 C8 C7 N2 57.1(4) . . . . ?
O1 C8 C7 C16 -63.4(4) . . . . ?
O1 C8 N1 C6 178.5(3) . . . . ?
O1 C8 N1 C9 -0.3(5) . . . . ?
O3 C25 C16 C7 -58.7(4) . . . . ?
O3 C25 C16 C17 176.1(3) . . . . ?
O3 C25 C16 C18 62.9(4) . . . . ?
O4 C25 C16 C7 121.7(3) . . . . ?
O4 C25 C16 C17 -3.5(4) . . . . ?
O4 C25 C16 C18 -116.6(3) . . . . ?
C8 C7 C1 C6 3.5(3) . . . . ?
C8 C7 C1 C2 -178.4(3) . . . . ?
C8 C7 N2 C27 40.4(4) . . . . ?
C8 C7 C16 C25 -173.9(3) . . . . ?
C8 C7 C16 C17 -47.6(3) . . . . ?
C8 C7 C16 C18 69.3(3) . . . . ?
C8 N1 C6 C1 0.5(4) . . . . ?
C8 N1 C6 C5 -178.2(3) . . . . ?
C8 N1 C9 C10 103.9(4) . . . . ?
C7 C8 N1 C6 1.8(3) . . . . ?
C7 C8 N1 C9 -176.9(3) . . . . ?
C7 C1 C6 N1 -2.7(4) . . . . ?
C7 C1 C6 C5 176.1(3) . . . . ?
C7 C1 C2 C3 -175.8(3) . . . . ?
C7 N2 C27 O6 -175.0(3) . . . . ?
C7 N2 C27 O5 6.9(6) . . . . ?
C7 C16 C18 O2 55.1(5) . . . . ?
C7 C16 C18 C24 -127.2(3) . . . . ?
C25 C16 C18 O2 -63.7(4) . . . . ?
C25 C16 C18 C24 114.0(3) . . . . ?
N1 C8 C7 C1 -3.2(3) . . . . ?
N1 C8 C7 N2 -126.2(3) . . . . ?
N1 C8 C7 C16 113.3(3) . . . . ?
N1 C6 C5 C4 -179.9(3) . . . . ?
C1 C7 N2 C27 -74.7(4) . . . . ?
C1 C7 C16 C25 -63.2(3) . . . . ?
C1 C7 C16 C17 63.0(3) . . . . ?
C1 C7 C16 C18 179.9(3) . . . . ?
C1 C6 C5 C4 1.5(5) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C6 N1 C9 C10 -74.7(4) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
C6 C5 C4 C3 -0.8(6) . . . . ?
N2 C7 C1 C6 123.5(3) . . . . ?
N2 C7 C1 C2 -58.4(5) . . . . ?
N2 C7 C16 C25 65.4(3) . . . . ?
N2 C7 C16 C17 -168.4(3) . . . . ?
N2 C7 C16 C18 -51.5(4) . . . . ?
C2 C1 C6 N1 179.0(3) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C17 C16 C18 O2 176.5(3) . . . . ?
C17 C16 C18 C24 -5.8(3) . . . . ?
C17 C19 C24 C18 -2.5(5) . . . . ?
C17 C19 C24 C23 176.0(4) . . . . ?
C17 C19 C20 C21 -176.4(5) . . . . ?
C16 C7 C1 C6 -110.6(3) . . . . ?
C16 C7 C1 C2 67.5(4) . . . . ?
C16 C7 N2 C27 159.2(3) . . . . ?
C16 C17 C19 C24 -1.4(4) . . . . ?
C16 C17 C19 C20 177.8(4) . . . . ?
C16 C18 C24 C19 5.3(4) . . . . ?
C16 C18 C24 C23 -173.1(4) . . . . ?
C27 O6 C31 C28 -176.0(4) . . . . ?
C27 O6 C31 C29 65.6(5) . . . . ?
C27 O6 C31 C30 -56.8(5) . . . . ?
C18 C24 C23 C22 179.8(6) . . . . ?
C31 O6 C27 O5 -28.4(6) . . . . ?
C31 O6 C27 N2 153.5(3) . . . . ?
O2 C18 C24 C19 -177.1(4) . . . . ?
O2 C18 C24 C23 4.5(7) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C10 C15 C14 C13 0.6(6) . . . . ?
C19 C17 C16 C7 126.7(3) . . . . ?
C19 C17 C16 C25 -109.7(3) . . . . ?
C19 C17 C16 C18 4.3(3) . . . . ?
C19 C24 C23 C22 1.6(8) . . . . ?
C9 N1 C6 C1 179.2(3) . . . . ?
C9 N1 C6 C5 0.5(5) . . . . ?
C9 C10 C11 C12 -177.1(4) . . . . ?
C9 C10 C15 C14 177.3(4) . . . . ?
C24 C19 C20 C21 2.7(7) . . . . ?
C11 C10 C9 N1 109.1(4) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C15 C10 C9 N1 -68.9(5) . . . . ?
C15 C10 C11 C12 0.9(7) . . . . ?
C15 C14 C13 C12 -0.3(7) . . . . ?
C14 C13 C12 C11 0.4(8) . . . . ?
C26 O4 C25 O3 3.8(5) . . . . ?
C26 O4 C25 C16 -176.6(3) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C22 C21 C20 C19 -0.7(14) . . . . ?
C20 C19 C24 C18 178.3(3) . . . . ?
C20 C19 C24 C23 -3.2(6) . . . . ?
C20 C21 C22 C23 -0.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
