# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_DM303
_database_code_depnum_ccdc_archive 'CCDC 2101004'
loop_
_audit_author_name
_audit_author_address
'Lauren K. Macreadie'
;University of Sydney
Australia
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone
_chemical_name_systematic        1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone
_chemical_formula_moiety         '2(C2 H6 O S), C27 H19 N7 O7'
_chemical_formula_sum            'C31 H31 N7 O9 S2'
_chemical_formula_weight         709.75
_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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.069(2)
_cell_length_b                   19.863(4)
_cell_length_c                   14.418(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.29(3)
_cell_angle_gamma                90
_cell_volume                     3164.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.180
_cell_measurement_theta_min      1.747
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56202
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.180
_diffrn_reflns_theta_min         1.747
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7428
_reflns_number_total             9277
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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         1.239
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.1079
_refine_ls_restrained_S_all      1.036
_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)+(0.1710P)²+3.9225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3095
_refine_ls_wR_factor_ref         0.3192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-S2 \\sim S2-C31
 with sigma of 0.02
 C31A-S2A \\sim S2A-C30A
 with sigma of 0.02
3. Others
 Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Fixed Sof: S2(0.5) S2A(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C30A(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N5(H5), C3(H3A), C5(H5A), C27(H27), C23(H23), C6(H6A),
 C2(H2A), C24(H24), C26(H26), C18(H18), C9(H9), C17(H17), C16(H16), C11(H11),
 C10(H10)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31A(H31A,H31B,
 H31C), C31(H31D,H31E,H31F), C30A(H30D,H30E,H30F)
;
_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
S1 S 0.67142(7) 0.18638(4) 0.38907(8) 0.0573(3) Uani 1 1 d . . . . .
O3 O 0.4836(2) 0.28010(12) 0.5711(2) 0.0580(6) Uani 1 1 d . . . . .
O5 O 0.9564(2) 0.24469(13) 0.5849(2) 0.0607(7) Uani 1 1 d . . . . .
O4 O 0.5159(2) -0.04200(12) 0.5928(2) 0.0697(8) Uani 1 1 d . . . . .
O8 O 0.7170(3) 0.17757(14) 0.2928(2) 0.0732(9) Uani 1 1 d . . . . .
O1 O 0.5760(3) 0.65116(14) 0.6500(2) 0.0718(8) Uani 1 1 d . . . . .
O6 O 1.1969(2) 0.56737(14) 0.5629(3) 0.0706(8) Uani 1 1 d . . . . .
N2 N 0.3837(2) 0.35500(13) 0.6613(2) 0.0528(7) Uani 1 1 d . . . . .
H2 H 0.3216 0.3581 0.6943 0.063 Uiso 1 1 calc R . . . .
N4 N 0.5590(2) 0.15881(14) 0.6434(2) 0.0546(7) Uani 1 1 d . . . . .
H4 H 0.5684 0.2010 0.6549 0.065 Uiso 1 1 calc R . . . .
N3 N 0.3498(2) 0.24306(14) 0.6746(2) 0.0548(7) Uani 1 1 d . . . . .
O2 O 0.7093(3) 0.60309(15) 0.5687(3) 0.0822(10) Uani 1 1 d . . . . .
O7 O 1.0631(3) 0.61961(14) 0.6406(3) 0.0725(8) Uani 1 1 d . . . . .
N5 N 0.7838(2) 0.21880(14) 0.6589(3) 0.0569(8) Uani 1 1 d . . . . .
H5 H 0.7277 0.2358 0.6905 0.068 Uiso 1 1 calc R . . . .
N6 N 0.8544(2) 0.32656(15) 0.6619(3) 0.0563(8) Uani 1 1 d . . . . .
N7 N 1.1056(3) 0.56765(16) 0.6078(3) 0.0616(8) Uani 1 1 d . . . . .
N1 N 0.6183(3) 0.60133(16) 0.6136(3) 0.0647(9) Uani 1 1 d . . . . .
C3 C 0.3974(3) 0.47300(17) 0.6833(3) 0.0539(8) Uani 1 1 d . . . . .
H3A H 0.3276 0.4704 0.7162 0.065 Uiso 1 1 calc R . . . .
C4 C 0.4449(3) 0.41435(16) 0.6449(3) 0.0522(8) Uani 1 1 d . . . . .
C5 C 0.5498(3) 0.41885(17) 0.5950(3) 0.0563(9) Uani 1 1 d . . . . .
H5A H 0.5814 0.3804 0.5688 0.068 Uiso 1 1 calc R . . . .
C27 C 0.8784(3) 0.44429(18) 0.6816(3) 0.0598(9) Uani 1 1 d . . . . .
H27 H 0.8078 0.4439 0.7136 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4255(3) 0.06346(17) 0.6207(3) 0.0578(9) Uani 1 1 d . . . . .
C13 C 0.4434(3) 0.13250(17) 0.6366(3) 0.0528(8) Uani 1 1 d . . . . .
C22 C 0.9229(3) 0.38367(17) 0.6471(3) 0.0546(8) Uani 1 1 d . . . . .
C8 C 0.3417(3) 0.17442(16) 0.6490(3) 0.0532(8) Uani 1 1 d . . . . .
C19 C 0.7766(3) 0.14953(17) 0.6394(3) 0.0556(8) Uani 1 1 d . . . . .
C7 C 0.4116(3) 0.29160(16) 0.6304(3) 0.0528(8) Uani 1 1 d . . . . .
C21 C 0.8731(3) 0.26189(17) 0.6318(3) 0.0554(9) Uani 1 1 d . . . . .
C23 C 1.0304(3) 0.38430(18) 0.6001(3) 0.0600(9) Uani 1 1 d . . . . .
H23 H 1.0614 0.3445 0.5773 0.072 Uiso 1 1 calc R . . . .
C6 C 0.6061(3) 0.48018(18) 0.5847(3) 0.0589(9) Uani 1 1 d . . . . .
H6A H 0.6758 0.4832 0.5517 0.071 Uiso 1 1 calc R . . . .
C2 C 0.4532(3) 0.53464(18) 0.6727(3) 0.0574(9) Uani 1 1 d . . . . .
H2A H 0.4215 0.5735 0.6977 0.069 Uiso 1 1 calc R . . . .
C24 C 1.0904(3) 0.44491(18) 0.5879(3) 0.0610(10) Uani 1 1 d . . . . .
H24 H 1.1618 0.4457 0.5569 0.073 Uiso 1 1 calc R . . . .
C1 C 0.5579(3) 0.53716(17) 0.6238(3) 0.0565(9) Uani 1 1 d . . . . .
C26 C 0.9372(3) 0.50442(19) 0.6690(3) 0.0616(9) Uani 1 1 d . . . . .
H26 H 0.9066 0.5445 0.6913 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8767(3) 0.10964(18) 0.6288(3) 0.0637(10) Uani 1 1 d . . . . .
H18 H 0.9536 0.1286 0.6341 0.076 Uiso 1 1 calc R . . . .
C25 C 1.0436(3) 0.50382(18) 0.6219(3) 0.0581(9) Uani 1 1 d . . . . .
C20 C 0.6599(3) 0.11953(16) 0.6323(3) 0.0530(8) Uani 1 1 d . . . . .
C9 C 0.2279(3) 0.14572(18) 0.6458(3) 0.0605(10) Uani 1 1 d . . . . .
H9 H 0.1611 0.1729 0.6548 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6485(3) 0.05082(17) 0.6152(3) 0.0565(9) Uani 1 1 d . . . . .
C14 C 0.5287(3) 0.01897(17) 0.6076(3) 0.0594(9) Uani 1 1 d . . . . .
C29 C 0.7041(3) 0.2718(2) 0.4190(3) 0.0634(10) Uani 1 1 d . . . . .
H29A H 0.7901 0.2776 0.4279 0.095 Uiso 1 1 calc GR . . . .
H29B H 0.6666 0.2829 0.4754 0.095 Uiso 1 1 calc GR . . . .
H29C H 0.6733 0.3008 0.3699 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.8637(3) 0.04031(19) 0.6100(4) 0.0671(11) Uani 1 1 d . . . . .
H17 H 0.9318 0.0141 0.6018 0.081 Uiso 1 1 calc R . . . .
C16 C 0.7523(3) 0.01161(18) 0.6038(3) 0.0622(10) Uani 1 1 d . . . . .
H16 H 0.7446 -0.0343 0.5919 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3087(3) 0.03601(19) 0.6177(4) 0.0666(11) Uani 1 1 d . . . . .
H11 H 0.2975 -0.0099 0.6078 0.080 Uiso 1 1 calc R . . . .
C28 C 0.5120(3) 0.19375(19) 0.3745(4) 0.0649(10) Uani 1 1 d . . . . .
H28A H 0.4914 0.2241 0.3243 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.4809 0.2108 0.4307 0.097 Uiso 1 1 calc GR . . . .
H28C H 0.4774 0.1503 0.3607 0.097 Uiso 1 1 calc GR . . . .
C10 C 0.2103(3) 0.0770(2) 0.6295(4) 0.0695(12) Uani 1 1 d . . . . .
H10 H 0.1326 0.0590 0.6266 0.083 Uiso 1 1 calc R . . . .
S2 S 0.65453(13) 0.32406(7) 0.87476(13) 0.0469(4) Uani 0.5 1 d D . P A 2
S2A S 0.57485(16) 0.27874(9) 0.85598(17) 0.0610(5) Uani 0.5 1 d D . P A 1
O9 O 0.5084(4) 0.3486(3) 0.8950(4) 0.139(2) Uani 1 1 d . . . . .
C30 C 0.6321(7) 0.2967(4) 0.7699(6) 0.0359(16) Uani 0.5 1 d D . P A 2
H30A H 0.6898 0.3169 0.7312 0.054 Uiso 0.5 1 calc GR . P A 2
H30B H 0.5517 0.3083 0.7469 0.054 Uiso 0.5 1 calc GR . P A 2
H30C H 0.6415 0.2487 0.7692 0.054 Uiso 0.5 1 calc GR . P A 2
C31A C 0.6994(15) 0.2707(14) 0.9396(10) 0.061(4) Uani 0.40(4) 1 d D . P A 1
H31A H 0.7545 0.3075 0.9328 0.091 Uiso 0.40(4) 1 calc GR . P A 1
H31B H 0.7406 0.2290 0.9300 0.091 Uiso 0.40(4) 1 calc GR . P A 1
H31C H 0.6702 0.2714 1.0010 0.091 Uiso 0.40(4) 1 calc GR . P A 1
H6 H 0.801(5) 0.330(3) 0.695(3) 0.075(15) Uiso 1 1 d . . . . .
H3 H 0.291(4) 0.262(2) 0.724(3) 0.066(12) Uiso 1 1 d . . . . .
C31 C 0.6683(14) 0.2457(7) 0.9251(12) 0.066(3) Uani 0.60(4) 1 d D . P A 2
H31D H 0.6592 0.2495 0.9907 0.099 Uiso 0.60(4) 1 calc GR . P A 2
H31E H 0.7466 0.2275 0.9145 0.099 Uiso 0.60(4) 1 calc GR . P A 2
H31F H 0.6068 0.2164 0.8981 0.099 Uiso 0.60(4) 1 calc GR . P A 2
C30A C 0.6587(7) 0.3125(4) 0.7664(6) 0.0348(16) Uani 0.5 1 d D . P A 1
H30D H 0.6439 0.3601 0.7616 0.052 Uiso 0.5 1 calc GR . P A 1
H30E H 0.6343 0.2912 0.7086 0.052 Uiso 0.5 1 calc GR . P A 1
H30F H 0.7434 0.3048 0.7804 0.052 Uiso 0.5 1 calc GR . P A 1


_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
S1 O8 1.514(3) . ?
S1 C29 1.782(4) . ?
S1 C28 1.771(4) . ?
O3 C7 1.223(4) . ?
O5 C21 1.223(4) . ?
O4 C14 1.236(4) . ?
O1 N1 1.226(4) . ?
O6 N7 1.231(4) . ?
N2 H2 0.8600 . ?
N2 C4 1.387(4) . ?
N2 C7 1.377(4) . ?
N4 H4 0.8600 . ?
N4 C13 1.380(4) . ?
N4 C20 1.379(4) . ?
N3 C8 1.414(4) . ?
N3 C7 1.361(4) . ?
N3 H3 1.06(4) . ?
O2 N1 1.229(4) . ?
O7 N7 1.239(4) . ?
N5 H5 0.8600 . ?
N5 C19 1.406(4) . ?
N5 C21 1.381(4) . ?
N6 C22 1.388(4) . ?
N6 C21 1.375(4) . ?
N6 H6 0.79(5) . ?
N7 C25 1.461(5) . ?
N1 C1 1.451(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.405(5) . ?
C3 C2 1.384(5) . ?
C4 C5 1.403(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C22 1.403(5) . ?
C27 C26 1.377(5) . ?
C12 C13 1.402(5) . ?
C12 C14 1.465(5) . ?
C12 C11 1.402(5) . ?
C13 C8 1.420(4) . ?
C22 C23 1.403(5) . ?
C8 C9 1.381(4) . ?
C19 C18 1.378(4) . ?
C19 C20 1.421(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C6 H6A 0.9300 . ?
C6 C1 1.386(5) . ?
C2 H2A 0.9300 . ?
C2 C1 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.393(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.410(5) . ?
C20 C15 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(5) . ?
C15 C14 1.468(4) . ?
C15 C16 1.406(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.356(5) . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.378(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C10 H10 0.9300 . ?
S2 O9 1.730(4) . ?
S2 C30 1.612(9) . ?
S2 C31 1.720(10) . ?
S2A O9 1.682(6) . ?
S2A C31A 1.786(13) . ?
S2A C30A 1.765(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 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
O8 S1 C29 104.99(18) . . ?
O8 S1 C28 106.4(2) . . ?
C28 S1 C29 97.88(17) . . ?
C4 N2 H2 116.5 . . ?
C7 N2 H2 116.5 . . ?
C7 N2 C4 127.0(3) . . ?
C13 N4 H4 119.0 . . ?
C20 N4 H4 119.0 . . ?
C20 N4 C13 122.1(3) . . ?
C8 N3 H3 119(3) . . ?
C7 N3 C8 126.0(3) . . ?
C7 N3 H3 114(2) . . ?
C19 N5 H5 117.1 . . ?
C21 N5 H5 117.1 . . ?
C21 N5 C19 125.7(3) . . ?
C22 N6 H6 118(4) . . ?
C21 N6 C22 128.4(3) . . ?
C21 N6 H6 113(4) . . ?
O6 N7 O7 123.1(3) . . ?
O6 N7 C25 118.4(3) . . ?
O7 N7 C25 118.6(3) . . ?
O1 N1 O2 123.2(3) . . ?
O1 N1 C1 118.4(3) . . ?
O2 N1 C1 118.4(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
N2 C4 C3 116.1(3) . . ?
N2 C4 C5 124.6(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5A 119.9 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C22 121.3(3) . . ?
C13 C12 C14 120.5(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 C14 119.1(3) . . ?
N4 C13 C12 120.2(3) . . ?
N4 C13 C8 120.5(3) . . ?
C12 C13 C8 119.2(3) . . ?
N6 C22 C27 116.2(3) . . ?
N6 C22 C23 124.6(3) . . ?
C23 C22 C27 119.2(3) . . ?
N3 C8 C13 124.0(3) . . ?
C9 C8 N3 116.8(3) . . ?
C9 C8 C13 118.8(3) . . ?
N5 C19 C20 117.8(3) . . ?
C18 C19 N5 123.2(3) . . ?
C18 C19 C20 119.0(3) . . ?
O3 C7 N2 124.3(3) . . ?
O3 C7 N3 124.0(3) . . ?
N3 C7 N2 111.6(3) . . ?
O5 C21 N5 123.9(3) . . ?
O5 C21 N6 124.6(3) . . ?
N6 C21 N5 111.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C5 C6 H6A 120.3 . . ?
C5 C6 C1 119.3(3) . . ?
C1 C6 H6A 120.3 . . ?
C3 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C1 C2 H2A 120.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C6 C1 N1 119.0(3) . . ?
C6 C1 C2 121.9(3) . . ?
C2 C1 N1 119.0(3) . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.5(3) . . ?
C25 C26 H26 120.8 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C24 C25 N7 119.8(3) . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 N7 118.5(3) . . ?
N4 C20 C19 119.6(3) . . ?
N4 C20 C15 120.6(3) . . ?
C15 C20 C19 119.8(3) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C20 C15 C14 120.5(3) . . ?
C20 C15 C16 119.9(3) . . ?
C16 C15 C14 119.6(3) . . ?
O4 C14 C12 122.0(3) . . ?
O4 C14 C15 122.0(3) . . ?
C12 C14 C15 116.0(3) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C30 S2 O9 99.1(4) . . ?
C30 S2 C31 95.5(8) . . ?
C31 S2 O9 104.2(5) . . ?
O9 S2A C31A 100.5(7) . . ?
O9 S2A C30A 100.9(4) . . ?
C30A S2A C31A 96.3(8) . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S2A C31A H31A 109.5 . . ?
S2A C31A H31B 109.5 . . ?
S2A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
S2 C31 H31D 109.5 . . ?
S2 C31 H31E 109.5 . . ?
S2 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
S2A C30A H30D 109.5 . . ?
S2A C30A H30E 109.5 . . ?
S2A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
