# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2005056'
loop_
_audit_author_name
_audit_author_address
'June I. Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2020-05-21 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
###### original file name data_jil035
_audit_creation_date             2020-05-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 F3 O2, C29 H29 N8 O5, C2 H3 N'
_chemical_formula_sum            'C33 H32 F3 N9 O7'
_chemical_formula_weight         723.67
_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'
F F 0.0727 0.0534 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.042(7)
_cell_length_b                   9.974(2)
_cell_length_c                   18.080(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.40(3)
_cell_angle_gamma                90
_cell_volume                     6638(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    100
_cell_measurement_theta_max      57.428
_cell_measurement_theta_min      2.403
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0764 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.7465. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13925
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        58.931
_diffrn_reflns_theta_max         58.931
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.02979
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.65
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2531
_reflns_number_total             4650
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      0.965
_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)+(0.1185P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2143
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C19(H19A,H19B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C15(H15), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 N8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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
F1 F 0.57969(9) 0.9555(4) 0.59698(19) 0.0892(12) Uani 1 1 d . . . . .
F2 F 0.61053(10) 0.7784(4) 0.6287(2) 0.0926(12) Uani 1 1 d . . . . .
F002 F 0.62981(9) 0.9736(4) 0.6678(2) 0.0844(11) Uani 1 1 d . . . . .
O6 O 0.55070(11) 0.9411(4) 0.7238(2) 0.0660(11) Uani 1 1 d . . . . .
O7 O 0.59642(9) 0.8093(4) 0.7735(2) 0.0660(11) Uani 1 1 d . . . . .
C32 C 0.58030(15) 0.8796(5) 0.7246(3) 0.0530(14) Uani 1 1 d . . . . .
C33 C 0.59964(15) 0.8994(6) 0.6540(3) 0.0648(16) Uani 1 1 d . . . . .
O1 O 0.21763(10) 0.4840(4) 0.6569(2) 0.0781(12) Uani 1 1 d . . . . .
O2 O 0.23007(10) 0.2844(4) 0.6088(2) 0.0760(12) Uani 1 1 d . . . . .
O3 O 0.78933(10) 0.4801(4) 0.5801(2) 0.0737(12) Uani 1 1 d . . . . .
O4 O 0.77528(9) 0.3170(4) 0.6573(2) 0.0624(10) Uani 1 1 d . . . . .
O5 O 0.49992(9) 0.8561(3) 0.58695(19) 0.0513(9) Uani 1 1 d . . . . .
N1 N 0.41259(11) 0.3870(4) 0.7653(2) 0.0491(11) Uani 1 1 d . . . . .
N2 N 0.43131(11) 0.2754(4) 0.7511(2) 0.0503(11) Uani 1 1 d . . . . .
N3 N 0.45672(11) 0.3125(4) 0.7101(2) 0.0487(10) Uani 1 1 d . . . . .
N4 N 0.50335(10) 0.4448(4) 0.6223(2) 0.0475(11) Uani 1 1 d . . . . .
N5 N 0.55467(11) 0.2921(4) 0.5526(2) 0.0462(10) Uani 1 1 d . . . . .
N6 N 0.58080(11) 0.2481(4) 0.5144(2) 0.0499(11) Uani 1 1 d . . . . .
N7 N 0.59515(11) 0.3563(4) 0.4843(2) 0.0470(10) Uani 1 1 d . . . . .
N8 N 0.51002(10) 1.1377(4) 0.6421(2) 0.0500(11) Uani 1 1 d . . . . .
H8A H 0.524705 1.184966 0.614495 0.060 Uiso 1 1 calc R U . . .
H8B H 0.522972 1.070452 0.666559 0.060 Uiso 1 1 calc R U . . .
H8C H 0.501174 1.193196 0.675747 0.060 Uiso 1 1 calc R U . . .
C1 C 0.19478(16) 0.2900(7) 0.5639(4) 0.088(2) Uani 1 1 d . . . . .
H1A H 0.195275 0.359222 0.525628 0.132 Uiso 1 1 calc R U . . .
H1B H 0.175913 0.311551 0.595963 0.132 Uiso 1 1 calc R U . . .
H1C H 0.189490 0.202813 0.540141 0.132 Uiso 1 1 calc R U . . .
C2 C 0.23780(15) 0.3902(6) 0.6525(3) 0.0645(16) Uani 1 1 d . . . . .
C3 C 0.27544(14) 0.3830(6) 0.6934(3) 0.0587(15) Uani 1 1 d . . . . .
C4 C 0.28741(15) 0.4910(6) 0.7373(3) 0.0670(17) Uani 1 1 d . . . . .
H4 H 0.271909 0.565471 0.742620 0.080 Uiso 1 1 calc R U . . .
C5 C 0.32280(15) 0.4889(6) 0.7740(3) 0.0677(17) Uani 1 1 d . . . . .
H5 H 0.331581 0.564085 0.802859 0.081 Uiso 1 1 calc R U . . .
C6 C 0.34503(13) 0.3793(5) 0.7689(3) 0.0517(13) Uani 1 1 d . . . . .
C7 C 0.33218(14) 0.2719(5) 0.7263(3) 0.0603(15) Uani 1 1 d . . . . .
H7 H 0.347290 0.195693 0.722859 0.072 Uiso 1 1 calc R U . . .
C8 C 0.29737(14) 0.2726(5) 0.6880(3) 0.0592(15) Uani 1 1 d . . . . .
H8 H 0.288848 0.197751 0.658575 0.071 Uiso 1 1 calc R U . . .
C9 C 0.38283(13) 0.3783(5) 0.8118(3) 0.0535(14) Uani 1 1 d . . . . .
H9A H 0.384773 0.454550 0.847082 0.064 Uiso 1 1 calc R U . . .
H9B H 0.385711 0.294757 0.841521 0.064 Uiso 1 1 calc R U . . .
C10 C 0.42567(13) 0.4956(5) 0.7333(3) 0.0482(13) Uani 1 1 d . . . . .
H10 H 0.417305 0.585513 0.734820 0.058 Uiso 1 1 calc R U . . .
C11 C 0.45388(12) 0.4470(5) 0.6980(3) 0.0447(12) Uani 1 1 d . . . . .
C12 C 0.47927(13) 0.5207(5) 0.6541(3) 0.0463(13) Uani 1 1 d . . . . .
C13 C 0.47646(13) 0.6585(5) 0.6460(3) 0.0479(13) Uani 1 1 d . . . . .
H13 H 0.458834 0.707299 0.669348 0.057 Uiso 1 1 calc R U . . .
C14 C 0.49992(13) 0.7241(5) 0.6031(3) 0.0474(13) Uani 1 1 d . . . . .
C15 C 0.52576(12) 0.6464(5) 0.5716(3) 0.0440(12) Uani 1 1 d . . . . .
H15 H 0.542857 0.687788 0.543416 0.053 Uiso 1 1 calc R U . . .
C16 C 0.52616(12) 0.5103(5) 0.5817(3) 0.0445(12) Uani 1 1 d . . . . .
C17 C 0.55257(12) 0.4279(5) 0.5469(3) 0.0447(12) Uani 1 1 d . . . . .
C18 C 0.57853(13) 0.4689(5) 0.5024(3) 0.0470(13) Uani 1 1 d . . . . .
H18 H 0.583503 0.557866 0.487826 0.056 Uiso 1 1 calc R U . . .
C19 C 0.62480(13) 0.3412(5) 0.4372(3) 0.0494(13) Uani 1 1 d . . . . .
H19A H 0.622488 0.411598 0.398351 0.059 Uiso 1 1 calc R U . . .
H19B H 0.622484 0.253058 0.411872 0.059 Uiso 1 1 calc R U . . .
C20 C 0.66207(13) 0.3511(5) 0.4811(3) 0.0488(13) Uani 1 1 d . . . . .
C21 C 0.68596(14) 0.4458(6) 0.4599(3) 0.0630(15) Uani 1 1 d . . . . .
H21 H 0.678753 0.502644 0.418674 0.076 Uiso 1 1 calc R U . . .
C22 C 0.72044(15) 0.4591(6) 0.4980(3) 0.0672(16) Uani 1 1 d . . . . .
H22 H 0.736786 0.523973 0.482434 0.081 Uiso 1 1 calc R U . . .
C23 C 0.73101(13) 0.3777(5) 0.5586(3) 0.0549(14) Uani 1 1 d . . . . .
C24 C 0.70735(14) 0.2801(5) 0.5797(3) 0.0578(14) Uani 1 1 d . . . . .
H24 H 0.714508 0.222225 0.620402 0.069 Uiso 1 1 calc R U . . .
C25 C 0.67275(14) 0.2685(5) 0.5398(3) 0.0537(14) Uani 1 1 d . . . . .
H25 H 0.656457 0.202009 0.553884 0.064 Uiso 1 1 calc R U . . .
C26 C 0.76826(14) 0.3962(6) 0.5982(3) 0.0556(14) Uani 1 1 d . . . . .
C27 C 0.81111(15) 0.3351(6) 0.6975(3) 0.0714(17) Uani 1 1 d . . . . .
H27A H 0.829669 0.311960 0.665054 0.107 Uiso 1 1 calc R U . . .
H27B H 0.813700 0.276697 0.741398 0.107 Uiso 1 1 calc R U . . .
H27C H 0.814153 0.428780 0.713310 0.107 Uiso 1 1 calc R U . . .
C28 C 0.47173(13) 0.9380(5) 0.6120(3) 0.0543(14) Uani 1 1 d . . . . .
H28A H 0.471620 0.928984 0.666492 0.065 Uiso 1 1 calc R U . . .
H28B H 0.447703 0.909777 0.587436 0.065 Uiso 1 1 calc R U . . .
C29 C 0.47929(13) 1.0796(5) 0.5923(3) 0.0533(13) Uani 1 1 d . . . . .
H29A H 0.485099 1.083248 0.540187 0.064 Uiso 1 1 calc R U . . .
H29B H 0.457229 1.134282 0.595680 0.064 Uiso 1 1 calc R U . . .
N9 N 0.61917(13) 0.7091(5) 0.4274(3) 0.0752(15) Uani 1 1 d . . . . .
C30 C 0.62389(15) 0.9663(6) 0.4195(4) 0.0780(19) Uani 1 1 d . . . . .
H30A H 0.610420 0.996828 0.372817 0.117 Uiso 1 1 calc R U . . .
H30B H 0.649509 0.991368 0.420370 0.117 Uiso 1 1 calc R U . . .
H30C H 0.613731 1.008313 0.461601 0.117 Uiso 1 1 calc R U . . .
C31 C 0.62091(14) 0.8210(6) 0.4251(3) 0.0638(16) 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
F1 C33 1.324(6) . ?
F2 C33 1.367(7) . ?
F002 C33 1.340(6) . ?
O6 C32 1.255(6) . ?
O7 C32 1.230(6) . ?
C32 C33 1.544(8) . ?
O1 C2 1.206(6) . ?
O2 C1 1.461(6) . ?
O2 C2 1.329(7) . ?
O3 C26 1.213(6) . ?
O4 C26 1.330(6) . ?
O4 C27 1.452(6) . ?
O5 C14 1.349(5) . ?
O5 C28 1.438(6) . ?
N1 N2 1.351(5) . ?
N1 C9 1.463(6) . ?
N1 C10 1.344(6) . ?
N2 N3 1.315(5) . ?
N3 C11 1.362(6) . ?
N4 C12 1.347(6) . ?
N4 C16 1.349(6) . ?
N5 N6 1.325(5) . ?
N5 C17 1.359(6) . ?
N6 N7 1.344(5) . ?
N7 C18 1.339(6) . ?
N7 C19 1.471(6) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N8 C29 1.488(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.505(7) . ?
C3 C4 1.382(7) . ?
C3 C8 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C6 C7 1.374(7) . ?
C6 C9 1.523(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(7) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 C12 1.490(7) . ?
C12 C13 1.384(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 C15 1.401(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(6) . ?
C16 C17 1.471(7) . ?
C17 C18 1.383(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(7) . ?
C20 C21 1.378(7) . ?
C20 C25 1.367(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(7) . ?
C23 C24 1.391(7) . ?
C23 C26 1.494(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(7) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.491(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N9 C31 1.119(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.458(8) . ?

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
O6 C32 C33 114.4(5) . . ?
O7 C32 O6 129.8(6) . . ?
O7 C32 C33 115.8(5) . . ?
F1 C33 F2 105.8(5) . . ?
F1 C33 F002 107.1(5) . . ?
F1 C33 C32 115.3(5) . . ?
F2 C33 C32 110.2(5) . . ?
F002 C33 F2 106.2(5) . . ?
F002 C33 C32 111.8(5) . . ?
C2 O2 C1 114.8(5) . . ?
C26 O4 C27 114.5(4) . . ?
C14 O5 C28 117.9(4) . . ?
N2 N1 C9 119.8(4) . . ?
C10 N1 N2 111.4(4) . . ?
C10 N1 C9 128.8(4) . . ?
N3 N2 N1 106.9(4) . . ?
N2 N3 C11 108.7(4) . . ?
C12 N4 C16 116.4(4) . . ?
N6 N5 C17 109.2(4) . . ?
N5 N6 N7 106.9(4) . . ?
N6 N7 C19 120.5(4) . . ?
C18 N7 N6 111.1(4) . . ?
C18 N7 C19 128.4(4) . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
C29 N8 H8A 109.5 . . ?
C29 N8 H8B 109.5 . . ?
C29 N8 H8C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 124.2(5) . . ?
O1 C2 C3 123.4(6) . . ?
O2 C2 C3 112.4(5) . . ?
C4 C3 C2 117.8(5) . . ?
C8 C3 C2 121.6(5) . . ?
C8 C3 C4 120.6(5) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C9 119.6(5) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 C9 121.5(5) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 119.3(5) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N1 C9 C6 114.5(4) . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C6 C9 H9A 108.6 . . ?
C6 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 H10 127.9 . . ?
N1 C10 C11 104.2(4) . . ?
C11 C10 H10 127.9 . . ?
N3 C11 C10 108.8(5) . . ?
N3 C11 C12 122.0(5) . . ?
C10 C11 C12 129.2(4) . . ?
N4 C12 C11 115.9(4) . . ?
N4 C12 C13 124.0(5) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
O5 C14 C13 126.5(5) . . ?
O5 C14 C15 115.8(5) . . ?
C13 C14 C15 117.7(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
N4 C16 C15 123.7(5) . . ?
N4 C16 C17 116.7(4) . . ?
C15 C16 C17 119.7(5) . . ?
N5 C17 C16 124.0(5) . . ?
N5 C17 C18 107.5(4) . . ?
C18 C17 C16 128.4(5) . . ?
N7 C18 C17 105.2(4) . . ?
N7 C18 H18 127.4 . . ?
C17 C18 H18 127.4 . . ?
N7 C19 H19A 109.1 . . ?
N7 C19 H19B 109.1 . . ?
N7 C19 C20 112.6(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C21 C20 C19 118.3(5) . . ?
C25 C20 C19 122.3(5) . . ?
C25 C20 C21 119.4(5) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 C26 118.1(5) . . ?
C24 C23 C26 122.1(5) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 121.2(5) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O3 C26 O4 123.5(5) . . ?
O3 C26 C23 122.9(5) . . ?
O4 C26 C23 113.5(5) . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 H28A 110.2 . . ?
O5 C28 H28B 110.2 . . ?
O5 C28 C29 107.5(4) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
N8 C29 C28 112.1(4) . . ?
N8 C29 H29A 109.2 . . ?
N8 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N9 C31 C30 177.8(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
O6 C32 C33 F1 -12.6(7) . . . . ?
O6 C32 C33 F2 -132.3(5) . . . . ?
O6 C32 C33 F002 110.0(5) . . . . ?
O7 C32 C33 F1 169.1(5) . . . . ?
O7 C32 C33 F2 49.5(6) . . . . ?
O7 C32 C33 F002 -68.3(6) . . . . ?
O1 C2 C3 C4 -0.9(9) . . . . ?
O1 C2 C3 C8 178.6(6) . . . . ?
O2 C2 C3 C4 176.4(5) . . . . ?
O2 C2 C3 C8 -4.0(8) . . . . ?
O5 C14 C15 C16 -176.2(4) . . . . ?
O5 C28 C29 N8 -74.6(5) . . . . ?
N1 N2 N3 C11 -0.4(5) . . . . ?
N1 C10 C11 N3 -0.1(5) . . . . ?
N1 C10 C11 C12 -178.7(4) . . . . ?
N2 N1 C9 C6 -102.1(5) . . . . ?
N2 N1 C10 C11 -0.1(5) . . . . ?
N2 N3 C11 C10 0.3(5) . . . . ?
N2 N3 C11 C12 179.0(4) . . . . ?
N3 C11 C12 N4 5.0(6) . . . . ?
N3 C11 C12 C13 -177.1(4) . . . . ?
N4 C12 C13 C14 -0.6(7) . . . . ?
N4 C16 C17 N5 1.1(6) . . . . ?
N4 C16 C17 C18 179.4(4) . . . . ?
N5 N6 N7 C18 -0.2(5) . . . . ?
N5 N6 N7 C19 -179.2(4) . . . . ?
N5 C17 C18 N7 -0.7(5) . . . . ?
N6 N5 C17 C16 179.2(4) . . . . ?
N6 N5 C17 C18 0.6(5) . . . . ?
N6 N7 C18 C17 0.5(5) . . . . ?
N6 N7 C19 C20 -91.7(5) . . . . ?
N7 C19 C20 C21 -123.9(5) . . . . ?
N7 C19 C20 C25 57.1(6) . . . . ?
C1 O2 C2 O1 1.2(9) . . . . ?
C1 O2 C2 C3 -176.2(5) . . . . ?
C2 C3 C4 C5 -177.8(5) . . . . ?
C2 C3 C8 C7 179.2(5) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C4 C3 C8 C7 -1.3(9) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C4 C5 C6 C9 -177.7(5) . . . . ?
C5 C6 C7 C8 0.5(9) . . . . ?
C5 C6 C9 N1 -110.8(6) . . . . ?
C6 C7 C8 C3 -0.3(9) . . . . ?
C7 C6 C9 N1 70.7(7) . . . . ?
C8 C3 C4 C5 2.6(9) . . . . ?
C9 N1 N2 N3 -178.4(4) . . . . ?
C9 N1 C10 C11 178.5(4) . . . . ?
C9 C6 C7 C8 179.0(5) . . . . ?
C10 N1 N2 N3 0.3(5) . . . . ?
C10 N1 C9 C6 79.5(6) . . . . ?
C10 C11 C12 N4 -176.6(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -178.3(4) . . . . ?
C12 N4 C16 C15 -0.3(6) . . . . ?
C12 N4 C16 C17 179.9(4) . . . . ?
C12 C13 C14 O5 177.1(4) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C13 C14 C15 C16 2.3(6) . . . . ?
C14 O5 C28 C29 175.9(4) . . . . ?
C14 C15 C16 N4 -1.6(7) . . . . ?
C14 C15 C16 C17 178.3(4) . . . . ?
C15 C16 C17 N5 -178.8(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 N4 C12 C11 179.2(4) . . . . ?
C16 N4 C12 C13 1.4(6) . . . . ?
C16 C17 C18 N7 -179.2(4) . . . . ?
C17 N5 N6 N7 -0.3(5) . . . . ?
C18 N7 C19 C20 89.6(5) . . . . ?
C19 N7 C18 C17 179.4(4) . . . . ?
C19 C20 C21 C22 -179.9(5) . . . . ?
C19 C20 C25 C24 -179.8(5) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C21 C20 C25 C24 1.2(8) . . . . ?
C21 C22 C23 C24 2.0(9) . . . . ?
C21 C22 C23 C26 -179.6(5) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C22 C23 C26 O3 0.9(9) . . . . ?
C22 C23 C26 O4 177.6(5) . . . . ?
C23 C24 C25 C20 0.0(8) . . . . ?
C24 C23 C26 O3 179.3(5) . . . . ?
C24 C23 C26 O4 -4.0(8) . . . . ?
C25 C20 C21 C22 -0.8(9) . . . . ?
C26 C23 C24 C25 -180.0(5) . . . . ?
C27 O4 C26 O3 -2.2(8) . . . . ?
C27 O4 C26 C23 -178.9(5) . . . . ?
C28 O5 C14 C13 -4.2(7) . . . . ?
C28 O5 C14 C15 174.2(4) . . . . ?

_olex2_submission_original_sample_id 'INH072_salt '
_olex2_submission_special_instructions 'No special instructions were received'
