# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SSZ-IMID
_database_code_depnum_ccdc_archive 'CCDC 2417286'
loop_
_audit_author_name
_audit_author_address
'Daniel N. Rainer'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2026-03-11 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)

CIVET v1.2 (Daniel N. Rainer, https://github.com/danielnrainer/CIVET)
;
loop_
_audit_author_email
d.n.rainer@soton.ac.uk
_chemical_formula_moiety         'C18 H13 N4 O5 S, C3 H5 N2'
_chemical_formula_sum            'C21 H18 N6 O5 S'
_chemical_formula_weight         466.478
_chemical_oxdiff_formula         'C18H14N4O5S C3H4N2'
_chemical_oxdiff_usercomment     
;
Agar holey carbon grid, sample ground between glass slides, grid tapped, cryo
transfer @ 175 K, coll @ 175 K
;
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00000 0.00000 0.60000 0.13600 0.54700 1.22500 40.93800 0.37400 3.27800
13.01300 0.00000 'Custom 4-Gaussian' custom
H 0.00000 0.00000 0.12900 0.03600 0.12700 0.23600 37.73700 0.55300 3.77200
13.51800 0.00000 'Custom 4-Gaussian' custom
N 0.00000 0.00000 0.48200 0.13500 0.51900 1.07500 31.52600 0.32400 2.60700
10.01700 0.00000 'Custom 4-Gaussian' custom
O 0.00000 0.00000 0.39200 0.14400 0.51100 0.93700 25.67500 0.30600 2.27200
8.27000 0.00000 'Custom 4-Gaussian' custom
S 0.00000 0.00000 1.39000 0.34800 0.91500 2.50600 40.16900 0.36500 2.89000
13.04300 0.00000 'Custom 4-Gaussian' custom

_diffrn_oxdiff_scatteringfactors_ed 
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.1244(9)
_cell_length_b                   10.3705(8)
_cell_length_c                   26.277(2)
_cell_angle_alpha                80.405(7)
_cell_angle_beta                 86.616(9)
_cell_angle_gamma                88.202(7)
_cell_volume                     2178.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    175(5)
_cell_measurement_theta_max      0.7770
_cell_measurement_theta_min      0.0250
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange (bulk)'
_exptl_crystal_colour_primary    'orange (bulk'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       irregular
_exptl_crystal_F_000             362.068
_exptl_crystal_size_min          ?
_diffrn_reflns_av_R_equivalents  0.2482
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.9882
_diffrn_reflns_Laue_measured_fraction_max 0.9882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27737
_diffrn_reflns_point_group_measured_fraction_full 0.9882
_diffrn_reflns_point_group_measured_fraction_max 0.9882
_diffrn_reflns_theta_full        0.7190
_diffrn_reflns_theta_max         0.72
_diffrn_reflns_theta_min         0.07
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      175(5)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku HyPix-ED'
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  39.25   0.25    0.50    --    0.00   0.00   0.00  397
  2  ω    -55.00  55.00   0.25    0.50    --    0.00   0.00   0.00  440
  3  ω    -45.00  62.00   0.25    0.50    --    0.00   0.00   0.00  428
  4  ω    -55.00  60.00   0.25    1.00    --    0.00   0.00   0.00  460
  5  ω    -60.00  50.00   0.25    0.75    --    0.00   0.00   0.00  440
  6  ω    -60.00  45.00   0.25    0.75    --    0.00   0.00   0.00  420
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-ED'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0030956000
_diffrn_orient_matrix_UB_12      -0.0000541000
_diffrn_orient_matrix_UB_13      -0.0000528000
_diffrn_orient_matrix_UB_21      0.0000005000
_diffrn_orient_matrix_UB_22      0.0024547000
_diffrn_orient_matrix_UB_23      -0.0001618000
_diffrn_orient_matrix_UB_31      -0.0000005000
_diffrn_orient_matrix_UB_32      0.0000008000
_diffrn_orient_matrix_UB_33      0.0009552000
_diffrn_oxdiff_digest_creation   'CAP 1.171.44.127a, AC 1.5-ac7-018'
_diffrn_oxdiff_digest_hkl        43467f85a962607acb3e409c82d631f08d81ae
_diffrn_oxdiff_digest_hkl_ed     53a3453125bbb7863ef53df8c478599b5a9f79
_diffrn_oxdiff_digest_od_ed      ?
_diffrn_oxdiff_measurement_exp_name m_971_973_974_978_980_981.par
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron gun'
_diffrn_source_make              'JEOL JEM-2300ED, LaB6'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2579
_reflns_number_total             4505
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_collection       
;
CrysAlisPro system (CCD 44.47a 64-bit (release 24-04-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
olex2.refine 1.5-ac7-018 (Bourhis et al., 2015)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         .
_refine_diff_density_min         .
_refine_diff_density_rms         .
_refine_ls_d_res_high            1.0001
_refine_ls_d_res_low             10.2230
_refine_ls_extinction_coef       74(26)
_refine_ls_extinction_expression 
;
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
;
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     631
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1325
_refine_ls_restrained_S_all      0.9516
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.3000P)²+0.2000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3723
_refine_ls_wR_factor_ref         0.4243
_refine_special_details          
;
An extinction correction paramter (EXTI) was refined roughly accounting for
dynamical
effects in this kinematically refined model obtained from 3D electron
diffraction
data.
A global rigid bond restraints (RIGU) was applied to achieve physically
more sensible ADPs.
All four benzene rings were restrained geometrically (DFIX 1.39, SADI) to 
ensure sensible geometries.
All hydrogens could be located from the difference
map. C-H hydrogens were geometrically fixed and their distances restrained to
nominal neutron bond lengths, and their Uiso values were fixed at 1.5 times
their of their pivot atom. Hydrogen atoms on heteroatoms were refined freely,
including their Uiso values.
Hydrogen atoms H5 and H6 appear to be shared across both pivot nitrogen atoms
(N5, N6). Testing this in the individual collections that make up this merged
dataset indicate that in some crystals, the hydrogen atom is bound to N5, other
N6, and one data collection shows evidence for a true split position.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C24-C25 = C25-C26 = C26-C27 = C27-C28 = C28-C29 = C29-C24
 1.39 with sigma of 0.01
 C30-C31 = C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C30
 1.39 with sigma of 0.01
 C12-C13 = C13-C14 = C14-C15 = C15-C16 = C16-C17 = C17-C12
 1.39 with sigma of 0.01
 C6-C7 = C7-C8 = C8-C9 = C9-C10 = C10-C11 = C11-C6
 1.39 with sigma of 0.01
 C24-C26 \\sim C25-C27 \\sim C26-C28 \\sim C27-C29 \\sim C28-C24 \\sim C29-C25
 with sigma of 0.02
 C30-C32 \\sim C31-C33 \\sim C32-C34 \\sim C33-C35 \\sim C34-C30 \\sim C35-C31
 with sigma of 0.02
 C12-C14 \\sim C13-C15 \\sim C14-C16 \\sim C15-C17 \\sim C16-C12 \\sim C17-C13
 with sigma of 0.02
 C6-C8 \\sim C7-C9 \\sim C8-C10 \\sim C9-C11 \\sim C10-C6 \\sim C11-C7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H6)=1-FVAR(1)
 Sof(H5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5b), C7(H7), C8(H8), C10(H10a), C11(H11),
 C13(H13), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
S1 S -0.0419(6) 0.6265(4) 0.8793(2) 0.0380(15) Uani 1.000000 . U . .
O1 O -0.2151(11) 0.6558(8) 0.8937(4) 0.051(3) Uani 1.000000 . U . .
O2 O 0.0596(12) 0.7328(8) 0.8552(4) 0.051(3) Uani 1.000000 . U . .
O3 O 0.1410(15) 0.0969(11) 0.5617(5) 0.074(3) Uani 1.000000 . U . .
O4 O 0.1190(15) -0.1130(11) 0.5562(5) 0.077(3) Uani 1.000000 . U . .
O5 O -0.0501(15) -0.2621(10) 0.6270(6) 0.073(3) Uani 1.000000 . U . .
H5a H 0.025(8) -0.227(6) 0.589(3) 0.072(18) Uiso 1.000000 . . . .
N1 N 0.2201(11) 0.4411(7) 0.9824(5) 0.041(2) Uani 1.000000 . U . .
H1 H 0.139(6) 0.443(4) 1.016(2) 0.040(13) Uiso 1.000000 . . . .
N2 N 0.0262(10) 0.5481(7) 0.9314(4) 0.036(2) Uani 1.000000 . U . .
N3 N -0.0216(11) 0.2432(8) 0.7308(4) 0.039(2) Uani 1.000000 . U . .
N4 N -0.0790(11) 0.1338(8) 0.7467(4) 0.038(2) Uani 1.000000 . U . .
C1 C 0.1810(12) 0.5026(8) 0.9345(5) 0.040(2) Uani 1.000000 . U . .
C2 C 0.3694(12) 0.3765(9) 0.9929(5) 0.051(3) Uani 1.000000 . U . .
H2 H 0.3921(12) 0.3261(9) 1.0323(5) 0.076(4) Uiso 1.000000 R . . .
C3 C 0.4887(13) 0.3762(9) 0.9536(5) 0.051(3) Uani 1.000000 . U . .
H3 H 0.6064(13) 0.3222(9) 0.9610(5) 0.077(4) Uiso 1.000000 R . . .
C4 C 0.4607(12) 0.4438(9) 0.9048(5) 0.053(3) Uani 1.000000 . U . .
H4 H 0.5594(12) 0.4484(9) 0.8740(5) 0.079(4) Uiso 1.000000 R . . .
C5 C 0.3088(12) 0.5064(9) 0.8942(5) 0.051(3) Uani 1.000000 . U . .
H5b H 0.2872(12) 0.5587(9) 0.8550(5) 0.076(4) Uiso 1.000000 R . . .
C6 C -0.0403(11) 0.5125(7) 0.8347(4) 0.038(2) Uani 1.000000 D U . .
C7 C -0.1131(12) 0.3924(7) 0.8498(4) 0.047(3) Uani 1.000000 D U . .
H7 H -0.1739(12) 0.3685(7) 0.8888(4) 0.070(4) Uiso 1.000000 R . . .
C8 C -0.1102(13) 0.3014(8) 0.8161(4) 0.052(3) Uani 1.000000 D U . .
H8 H -0.1697(13) 0.2062(8) 0.8282(4) 0.078(4) Uiso 1.000000 R . . .
C9 C -0.0319(12) 0.3315(7) 0.7672(4) 0.043(3) Uani 1.000000 D U . .
C10 C 0.0388(13) 0.4540(7) 0.7513(4) 0.052(3) Uani 1.000000 D U . .
H10a H 0.0980(13) 0.4786(7) 0.7122(4) 0.078(4) Uiso 1.000000 R . . .
C11 C 0.0342(13) 0.5451(8) 0.7850(4) 0.051(3) Uani 1.000000 D U . .
H11 H 0.0889(13) 0.6420(8) 0.7726(4) 0.076(4) Uiso 1.000000 R . . .
C12 C -0.0706(12) 0.0396(7) 0.7140(4) 0.045(3) Uani 1.000000 D U . .
C13 C 0.0115(12) 0.0560(8) 0.6653(4) 0.044(3) Uani 1.000000 D U . .
H13 H 0.0726(12) 0.1493(8) 0.6503(4) 0.066(4) Uiso 1.000000 R . . .
C14 C 0.0182(12) -0.0424(8) 0.6352(4) 0.049(3) Uani 1.000000 D U . .
C15 C -0.0573(14) -0.1617(8) 0.6544(4) 0.062(3) Uani 1.000000 D U . .
C16 C -0.1402(15) -0.1783(9) 0.7030(4) 0.065(3) Uani 1.000000 D U . .
H16 H -0.2023(15) -0.2711(9) 0.7180(4) 0.098(5) Uiso 1.000000 R . . .
C17 C -0.1457(13) -0.0788(8) 0.7330(4) 0.057(3) Uani 1.000000 D U . .
H17 H -0.2095(13) -0.0941(8) 0.7717(4) 0.085(5) Uiso 1.000000 R . . .
C18 C 0.0982(14) -0.0185(12) 0.5816(5) 0.059(3) Uani 1.000000 . U . .
S2 S 0.5941(6) -0.0954(4) 0.1233(2) 0.0371(15) Uani 1.000000 . U . .
O6 O 0.4413(11) -0.1645(8) 0.1327(4) 0.047(3) Uani 1.000000 . U . .
O7 O 0.7474(11) -0.1704(8) 0.1300(4) 0.047(3) Uani 1.000000 . U . .
O8 O 0.6479(15) 0.4186(9) 0.4334(5) 0.071(3) Uani 1.000000 . U . .
O9 O 0.6415(13) 0.6260(9) 0.4433(5) 0.061(3) Uani 1.000000 . U . .
O10 O 0.5516(15) 0.8046(10) 0.3679(6) 0.070(3) Uani 1.000000 . U . .
H10 H 0.586(13) 0.762(10) 0.401(5) 0.14(4) Uiso 1.000000 . . . .
N5 N 0.7031(12) 0.0679(8) -0.0142(5) 0.040(2) Uani 1.000000 . U . .
H5 H 0.60(3) 0.048(12) -0.032(7) 0.060(3) Uiso 0.45(12) R . P 1
N6 N 0.5839(13) -0.0160(8) 0.0646(4) 0.043(2) Uani 1.000000 . U . .
H6 H 0.49(2) -0.049(11) 0.050(6) 0.065(3) Uiso 0.55(12) R . P 2
N7 N 0.5822(12) 0.3072(8) 0.2611(4) 0.048(3) Uani 1.000000 . U . .
N8 N 0.5268(12) 0.4178(8) 0.2446(4) 0.046(3) Uani 1.000000 . U . .
C19 C 0.7165(11) 0.0491(8) 0.0368(5) 0.037(2) Uani 1.000000 . U . .
C20 C 0.8268(12) 0.1288(9) -0.0458(5) 0.051(3) Uani 1.000000 . U . .
H20 H 0.8176(12) 0.1405(9) -0.0880(5) 0.076(4) Uiso 1.000000 R . . .
C21 C 0.9620(13) 0.1758(9) -0.0268(5) 0.051(3) Uani 1.000000 . U . .
H21 H 1.0588(13) 0.2262(9) -0.0533(5) 0.076(4) Uiso 1.000000 R . . .
C22 C 0.9755(12) 0.1593(8) 0.0262(5) 0.047(3) Uani 1.000000 . U . .
H22 H 1.0857(12) 0.1929(8) 0.0424(5) 0.070(4) Uiso 1.000000 R . . .
C23 C 0.8464(12) 0.0988(9) 0.0594(5) 0.050(3) Uani 1.000000 . U . .
H23 H 0.8485(12) 0.0913(9) 0.1018(5) 0.074(4) Uiso 1.000000 R . . .
C24 C 0.5906(11) 0.0266(7) 0.1634(4) 0.042(3) Uani 1.000000 D U . .
C25 C 0.4827(11) 0.1343(7) 0.1542(4) 0.044(3) Uani 1.000000 D U . .
H25 H 0.3996(11) 0.1434(7) 0.1221(4) 0.066(4) Uiso 1.000000 R . . .
C26 C 0.4796(11) 0.2307(8) 0.1856(4) 0.042(3) Uani 1.000000 D U . .
H26 H 0.3993(11) 0.3185(8) 0.1771(4) 0.063(4) Uiso 1.000000 R . . .
C27 C 0.5786(11) 0.2151(7) 0.2277(4) 0.039(3) Uani 1.000000 D U . .
C28 C 0.6859(12) 0.1057(8) 0.2371(4) 0.053(3) Uani 1.000000 D U . .
H28 H 0.7637(12) 0.0931(8) 0.2707(4) 0.080(5) Uiso 1.000000 R . . .
C29 C 0.6944(13) 0.0127(9) 0.2041(4) 0.060(4) Uani 1.000000 D U . .
H29 H 0.7826(13) -0.0707(9) 0.2103(4) 0.091(5) Uiso 1.000000 R . . .
C30 C 0.5273(13) 0.5125(7) 0.2788(4) 0.047(3) Uani 1.000000 D U . .
C31 C 0.5755(13) 0.4806(8) 0.3296(3) 0.046(3) Uani 1.000000 D U . .
H31 H 0.6093(13) 0.3784(8) 0.3452(3) 0.069(4) Uiso 1.000000 R . . .
C32 C 0.5812(13) 0.5764(7) 0.3608(4) 0.049(3) Uani 1.000000 D U . .
C33 C 0.5421(13) 0.7068(7) 0.3405(4) 0.049(3) Uani 1.000000 D U . .
C34 C 0.4925(16) 0.7381(8) 0.2899(4) 0.064(3) Uani 1.000000 D U . .
H34 H 0.4582(16) 0.8402(8) 0.2743(4) 0.096(5) Uiso 1.000000 R . . .
C35 C 0.4859(14) 0.6426(7) 0.2588(4) 0.060(3) Uani 1.000000 D U . .
H35 H 0.4482(14) 0.6689(7) 0.2187(4) 0.090(5) Uiso 1.000000 R . . .
C36 C 0.6259(14) 0.5365(10) 0.4158(5) 0.050(3) Uani 1.000000 . U . .
N9 N -0.0506(14) 0.3143(10) 0.5635(5) 0.057(3) Uani 1.000000 . U . .
H9 H 0.023(12) 0.248(9) 0.564(4) 0.12(3) Uiso 1.000000 . . . .
N10 N -0.2104(14) 0.4662(9) 0.5285(5) 0.060(3) Uani 1.000000 . U . .
H10b H -0.308(7) 0.527(5) 0.503(2) 0.064(16) Uiso 1.000000 . . . .
C37 C -0.1369(13) 0.3528(9) 0.5231(5) 0.051(3) Uani 1.000000 . U . .
H37 H -0.1468(13) 0.3003(9) 0.4903(5) 0.076(4) Uiso 1.000000 R . . .
C38 C -0.1767(14) 0.4985(11) 0.5739(5) 0.061(3) Uani 1.000000 . U . .
H38 H -0.2231(14) 0.5855(11) 0.5899(5) 0.091(5) Uiso 1.000000 R . . .
C39 C -0.0711(14) 0.4000(10) 0.5970(5) 0.062(3) Uani 1.000000 . U . .
H39 H -0.0158(14) 0.3935(10) 0.6347(5) 0.093(5) Uiso 1.000000 R . . .
N11 N 0.4846(14) 0.1967(10) 0.4326(5) 0.053(3) Uani 1.000000 . U . .
H11a H 0.565(12) 0.259(9) 0.420(4) 0.12(3) Uiso 1.000000 . . . .
N12 N 0.3106(14) 0.0519(10) 0.4698(5) 0.058(3) Uani 1.000000 . U . .
H12 H 0.230(7) 0.011(5) 0.502(3) 0.056(15) Uiso 1.000000 . . . .
C40 C 0.3909(15) 0.1651(11) 0.4721(6) 0.060(3) Uani 1.000000 . U . .
H40 H 0.3750(15) 0.2209(11) 0.5043(6) 0.090(5) Uiso 1.000000 R . . .
C41 C 0.3675(15) 0.0127(11) 0.4257(5) 0.062(3) Uani 1.000000 . U . .
H41 H 0.3306(15) -0.0762(11) 0.4117(5) 0.093(5) Uiso 1.000000 R . . .
C42 C 0.4823(14) 0.1040(10) 0.4003(5) 0.057(3) Uani 1.000000 . U . .
H42 H 0.5535(14) 0.1023(10) 0.3633(5) 0.085(4) Uiso 1.000000 R . . .


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 O1 1.471(11) . ?
S1 O2 1.435(10) . ?
S1 N2 1.591(11) . ?
S1 C6 1.798(10) . ?
O3 C18 1.274(15) . ?
O4 C18 1.277(16) . ?
O5 H5a 1.15(7) . ?
O5 C15 1.359(14) . ?
N1 H1 1.06(6) . ?
N1 C1 1.364(14) . ?
N1 C2 1.386(13) . ?
N2 C1 1.331(12) . ?
N3 N4 1.239(11) . ?
N3 C9 1.429(13) . ?
N4 C12 1.402(13) . ?
C1 C5 1.435(15) . ?
C2 H2 1.1030 . ?
C2 C3 1.374(16) . ?
C3 H3 1.1030 . ?
C3 C4 1.382(16) . ?
C4 H4 1.1030 . ?
C4 C5 1.398(13) . ?
C5 H5b 1.1030 . ?
C6 C7 1.382(7) . ?
C6 C11 1.398(8) . ?
C7 H7 1.1030 . ?
C7 C8 1.396(8) . ?
C8 H8 1.1030 . ?
C8 C9 1.392(8) . ?
C9 C10 1.399(7) . ?
C10 H10a 1.1030 . ?
C10 C11 1.396(8) . ?
C11 H11 1.1030 . ?
C12 C13 1.395(8) . ?
C12 C17 1.391(7) . ?
C13 H13 1.1030 . ?
C13 C14 1.390(8) . ?
C14 C15 1.402(8) . ?
C14 C18 1.500(15) . ?
C15 C16 1.397(8) . ?
C16 H16 1.1030 . ?
C16 C17 1.396(8) . ?
C17 H17 1.1030 . ?
S2 O6 1.441(10) . ?
S2 O7 1.452(9) . ?
S2 N6 1.627(12) . ?
S2 C24 1.775(10) . ?
O8 C36 1.244(13) . ?
O9 C36 1.281(14) . ?
O10 H10 0.96(11) . ?
O10 C33 1.344(14) . ?
N5 H5 1.0(2) . ?
N5 C19 1.333(14) . ?
N5 C20 1.365(14) . ?
N6 H6 1.00(19) . ?
N6 C19 1.392(14) . ?
N7 N8 1.237(11) . ?
N7 C27 1.403(13) . ?
N8 C30 1.438(13) . ?
C19 C23 1.394(14) . ?
C20 H20 1.1030 . ?
C20 C21 1.369(15) . ?
C21 H21 1.1030 . ?
C21 C22 1.384(16) . ?
C22 H22 1.1030 . ?
C22 C23 1.417(15) . ?
C23 H23 1.1030 . ?
C24 C25 1.396(7) . ?
C24 C29 1.386(8) . ?
C25 H25 1.1030 . ?
C25 C26 1.396(7) . ?
C26 H26 1.1030 . ?
C26 C27 1.391(7) . ?
C27 C28 1.407(7) . ?
C28 H28 1.1030 . ?
C28 C29 1.399(8) . ?
C29 H29 1.1030 . ?
C30 C31 1.396(8) . ?
C30 C35 1.402(7) . ?
C31 H31 1.1030 . ?
C31 C32 1.394(8) . ?
C32 C33 1.402(7) . ?
C32 C36 1.497(14) . ?
C33 C34 1.396(8) . ?
C34 H34 1.1030 . ?
C34 C35 1.389(8) . ?
C35 H35 1.1030 . ?
N9 H9 0.90(10) . ?
N9 C37 1.307(15) . ?
N9 C39 1.351(17) . ?
N10 H10b 1.16(6) . ?
N10 C37 1.328(15) . ?
N10 C38 1.337(16) . ?
C37 H37 1.1030 . ?
C38 H38 1.1030 . ?
C38 C39 1.396(14) . ?
C39 H39 1.1030 . ?
N11 H11a 0.94(10) . ?
N11 C40 1.253(16) . ?
N11 C42 1.386(16) . ?
N12 H12 1.07(6) . ?
N12 C40 1.372(16) . ?
N12 C41 1.345(17) . ?
C40 H40 1.1030 . ?
C41 H41 1.1030 . ?
C41 C42 1.408(16) . ?
C42 H42 1.1030 . ?

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
O2 S1 O1 118.2(6) . . ?
N2 S1 O1 103.6(6) . . ?
N2 S1 O2 113.9(6) . . ?
C6 S1 O1 107.7(5) . . ?
C6 S1 O2 106.4(6) . . ?
C6 S1 N2 106.4(5) . . ?
C15 O5 H5a 107(3) . . ?
C1 N1 H1 122(3) . . ?
C2 N1 H1 114(3) . . ?
C2 N1 C1 123.9(11) . . ?
C1 N2 S1 122.5(9) . . ?
C9 N3 N4 115.3(9) . . ?
C12 N4 N3 119.3(10) . . ?
N2 C1 N1 114.8(10) . . ?
C5 C1 N1 116.4(9) . . ?
C5 C1 N2 128.8(10) . . ?
H2 C2 N1 120.4(7) . . ?
C3 C2 N1 119.2(11) . . ?
C3 C2 H2 120.4(6) . . ?
H3 C3 C2 120.1(6) . . ?
C4 C3 C2 119.8(10) . . ?
C4 C3 H3 120.1(6) . . ?
H4 C4 C3 119.6(6) . . ?
C5 C4 C3 120.7(11) . . ?
C5 C4 H4 119.6(7) . . ?
C4 C5 C1 119.8(11) . . ?
H5b C5 C1 120.1(6) . . ?
H5b C5 C4 120.1(7) . . ?
C7 C6 S1 119.5(7) . . ?
C11 C6 S1 120.2(6) . . ?
C11 C6 C7 120.3(8) . . ?
H7 C7 C6 119.8(5) . . ?
C8 C7 C6 120.4(8) . . ?
C8 C7 H7 119.8(5) . . ?
H8 C8 C7 120.2(5) . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2(5) . . ?
C8 C9 N3 123.0(7) . . ?
C10 C9 N3 116.8(8) . . ?
C10 C9 C8 120.2(8) . . ?
H10a C10 C9 120.0(5) . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10a 120.0(5) . . ?
C10 C11 C6 119.5(7) . . ?
H11 C11 C6 120.2(4) . . ?
H11 C11 C10 120.2(5) . . ?
C13 C12 N4 124.4(7) . . ?
C17 C12 N4 116.5(8) . . ?
C17 C12 C13 119.1(8) . . ?
H13 C13 C12 119.2(5) . . ?
C14 C13 C12 121.5(8) . . ?
C14 C13 H13 119.2(5) . . ?
C15 C14 C13 119.4(8) . . ?
C18 C14 C13 120.2(8) . . ?
C18 C14 C15 120.4(9) . . ?
C14 C15 O5 121.5(10) . . ?
C16 C15 O5 119.3(9) . . ?
C16 C15 C14 119.2(8) . . ?
H16 C16 C15 119.6(5) . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H16 119.6(5) . . ?
C16 C17 C12 119.9(8) . . ?
H17 C17 C12 120.0(5) . . ?
H17 C17 C16 120.0(5) . . ?
O4 C18 O3 120.9(14) . . ?
C14 C18 O3 119.3(11) . . ?
C14 C18 O4 119.8(11) . . ?
O7 S2 O6 118.2(5) . . ?
N6 S2 O6 104.1(6) . . ?
N6 S2 O7 111.7(6) . . ?
C24 S2 O6 108.4(6) . . ?
C24 S2 O7 108.2(5) . . ?
C24 S2 N6 105.4(5) . . ?
C33 O10 H10 104(6) . . ?
C19 N5 H5 125(8) . . ?
C20 N5 H5 115(8) . . ?
C20 N5 C19 119.2(11) . . ?
H6 N6 S2 107(7) . . ?
C19 N6 S2 123.5(9) . . ?
C19 N6 H6 127(7) . . ?
C27 N7 N8 116.1(9) . . ?
C30 N8 N7 116.6(9) . . ?
N6 C19 N5 113.6(9) . . ?
C23 C19 N5 122.2(10) . . ?
C23 C19 N6 124.1(12) . . ?
H20 C20 N5 118.9(8) . . ?
C21 C20 N5 122.2(13) . . ?
C21 C20 H20 118.9(8) . . ?
H21 C21 C20 120.4(8) . . ?
C22 C21 C20 119.1(11) . . ?
C22 C21 H21 120.4(6) . . ?
H22 C22 C21 120.4(6) . . ?
C23 C22 C21 119.3(10) . . ?
C23 C22 H22 120.4(7) . . ?
C22 C23 C19 117.7(12) . . ?
H23 C23 C19 121.1(7) . . ?
H23 C23 C22 121.1(7) . . ?
C25 C24 S2 120.0(6) . . ?
C29 C24 S2 119.3(5) . . ?
C29 C24 C25 120.6(7) . . ?
H25 C25 C24 119.9(5) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 119.9(4) . . ?
H26 C26 C25 120.2(4) . . ?
C27 C26 C25 119.5(7) . . ?
C27 C26 H26 120.2(4) . . ?
C26 C27 N7 122.9(7) . . ?
C28 C27 N7 117.1(7) . . ?
C28 C27 C26 119.9(7) . . ?
H28 C28 C27 119.9(5) . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.9(4) . . ?
C28 C29 C24 119.3(7) . . ?
H29 C29 C24 120.4(4) . . ?
H29 C29 C28 120.4(4) . . ?
C31 C30 N8 122.5(7) . . ?
C35 C30 N8 117.8(8) . . ?
C35 C30 C31 119.6(8) . . ?
H31 C31 C30 119.6(4) . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6(5) . . ?
C33 C32 C31 119.5(8) . . ?
C36 C32 C31 118.8(7) . . ?
C36 C32 C33 121.7(8) . . ?
C32 C33 O10 122.4(9) . . ?
C34 C33 O10 118.0(8) . . ?
C34 C33 C32 119.6(8) . . ?
H34 C34 C33 119.5(5) . . ?
C35 C34 C33 120.9(8) . . ?
C35 C34 H34 119.5(5) . . ?
C34 C35 C30 119.6(8) . . ?
H35 C35 C30 120.2(5) . . ?
H35 C35 C34 120.2(5) . . ?
O9 C36 O8 121.8(12) . . ?
C32 C36 O8 119.8(11) . . ?
C32 C36 O9 118.5(9) . . ?
C37 N9 H9 121(7) . . ?
C39 N9 H9 128(7) . . ?
C39 N9 C37 110.1(11) . . ?
C37 N10 H10b 130(3) . . ?
C38 N10 H10b 120(3) . . ?
C38 N10 C37 110.0(11) . . ?
N10 C37 N9 108.0(13) . . ?
H37 C37 N9 126.0(8) . . ?
H37 C37 N10 126.0(8) . . ?
H38 C38 N10 127.0(6) . . ?
C39 C38 N10 106.1(11) . . ?
C39 C38 H38 127.0(8) . . ?
C38 C39 N9 105.7(12) . . ?
H39 C39 N9 127.1(7) . . ?
H39 C39 C38 127.1(8) . . ?
C40 N11 H11a 139(7) . . ?
C42 N11 H11a 110(6) . . ?
C42 N11 C40 110.6(12) . . ?
C40 N12 H12 119(3) . . ?
C41 N12 H12 134(3) . . ?
C41 N12 C40 106.1(12) . . ?
N12 C40 N11 111.1(14) . . ?
H40 C40 N11 124.5(8) . . ?
H40 C40 N12 124.5(8) . . ?
H41 C41 N12 125.7(7) . . ?
C42 C41 N12 108.5(12) . . ?
C42 C41 H41 125.7(8) . . ?
C41 C42 N11 103.7(12) . . ?
H42 C42 N11 128.1(8) . . ?
H42 C42 C41 128.1(8) . . ?

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
O5 H5a O4 1.15(7) 1.54(7) 2.571(19) 146(6) .
O10 H10 O9 0.96(11) 1.71(11) 2.599(16) 152(10) .
N5 H5 N6 1.0(2) 1.8(2) 2.856(15) 179(12) 2_655
N6 H6 N5 1.00(19) 1.9(2) 2.856(15) 166(10) 2_655
N9 H9 O3 0.90(10) 1.82(10) 2.705(16) 169(9) .
N10 H10b O9 1.16(6) 1.79(6) 2.857(15) 149(5) 1_455
N11 H11a O8 0.94(10) 1.90(10) 2.696(16) 141(9) .
N12 H12 O3 1.07(6) 2.03(6) 2.808(19) 128(4) .

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
S1 N2 C1 N1 178.2(8) . . . . ?
S1 N2 C1 C5 -3.9(10) . . . . ?
S1 C6 C7 C8 -178.7(8) . . . . ?
S1 C6 C11 C10 178.1(8) . . . . ?
O1 S1 N2 C1 179.6(7) . . . . ?
O1 S1 C6 C7 -59.6(7) . . . . ?
O1 S1 C6 C11 120.5(7) . . . . ?
O2 S1 N2 C1 -50.7(8) . . . . ?
O2 S1 C6 C7 172.8(7) . . . . ?
O2 S1 C6 C11 -7.2(7) . . . . ?
O3 C18 C14 C13 -8.8(13) . . . . ?
O3 C18 C14 C15 168.2(11) . . . . ?
O4 C18 C14 C13 172.9(11) . . . . ?
O4 C18 C14 C15 -10.2(13) . . . . ?
O5 C15 C14 C13 -178.1(11) . . . . ?
O5 C15 C14 C18 4.9(14) . . . . ?
O5 C15 C16 C17 177.9(11) . . . . ?
N1 C1 C5 C4 2.8(10) . . . . ?
N1 C2 C3 C4 2.3(11) . . . . ?
N2 S1 C6 C7 51.0(7) . . . . ?
N2 S1 C6 C11 -129.0(7) . . . . ?
N2 C1 N1 C2 173.9(8) . . . . ?
N2 C1 C5 C4 -175.1(11) . . . . ?
N3 N4 C12 C13 5.7(11) . . . . ?
N3 N4 C12 C17 -176.4(10) . . . . ?
N3 C9 C8 C7 179.2(10) . . . . ?
N3 C9 C10 C11 -179.6(9) . . . . ?
N4 N3 C9 C8 -4.1(11) . . . . ?
N4 N3 C9 C10 177.1(9) . . . . ?
N4 C12 C13 C14 178.6(9) . . . . ?
N4 C12 C17 C16 -179.0(9) . . . . ?
C1 N1 C2 C3 1.8(11) . . . . ?
C1 N2 S1 C6 66.2(8) . . . . ?
C1 C5 C4 C3 1.0(12) . . . . ?
C2 N1 C1 C5 -4.3(11) . . . . ?
C2 C3 C4 C5 -3.7(12) . . . . ?
C6 C7 C8 C9 0.7(11) . . . . ?
C6 C11 C10 C9 0.4(12) . . . . ?
C7 C6 C11 C10 -1.9(11) . . . . ?
C7 C8 C9 C10 -2.1(13) . . . . ?
C8 C7 C6 C11 1.3(12) . . . . ?
C8 C9 C10 C11 1.6(12) . . . . ?
C9 N3 N4 C12 -178.4(8) . . . . ?
C12 C13 C14 C15 -0.9(12) . . . . ?
C12 C13 C14 C18 176.1(9) . . . . ?
C12 C17 C16 C15 1.3(13) . . . . ?
C13 C12 C17 C16 -1.0(12) . . . . ?
C13 C14 C15 C16 1.2(12) . . . . ?
C14 C13 C12 C17 0.8(11) . . . . ?
C14 C15 C16 C17 -1.4(13) . . . . ?
C16 C15 C14 C18 -175.8(10) . . . . ?
S2 N6 C19 N5 157.9(9) . . . . ?
S2 N6 C19 C23 -26.4(10) . . . . ?
S2 C24 C25 C26 -179.9(8) . . . . ?
S2 C24 C29 C28 -177.0(9) . . . . ?
O6 S2 N6 C19 -170.3(7) . . . . ?
O6 S2 C24 C25 -68.7(7) . . . . ?
O6 S2 C24 C29 110.6(8) . . . . ?
O7 S2 N6 C19 -41.6(7) . . . . ?
O7 S2 C24 C25 162.0(8) . . . . ?
O7 S2 C24 C29 -18.8(8) . . . . ?
O8 C36 C32 C31 -4.0(14) . . . . ?
O8 C36 C32 C33 174.7(12) . . . . ?
O9 C36 C32 C31 175.5(11) . . . . ?
O9 C36 C32 C33 -5.8(13) . . . . ?
O10 C33 C32 C31 -177.3(12) . . . . ?
O10 C33 C32 C36 4.0(14) . . . . ?
O10 C33 C34 C35 177.6(11) . . . . ?
N5 C19 C23 C22 -6.5(10) . . . . ?
N5 C20 C21 C22 1.1(11) . . . . ?
N6 S2 C24 C25 42.3(7) . . . . ?
N6 S2 C24 C29 -138.4(8) . . . . ?
N6 C19 N5 C20 -178.9(8) . . . . ?
N6 C19 C23 C22 178.1(9) . . . . ?
N7 N8 C30 C31 -4.8(12) . . . . ?
N7 N8 C30 C35 171.8(10) . . . . ?
N7 C27 C26 C25 -179.8(10) . . . . ?
N7 C27 C28 C29 -177.2(10) . . . . ?
N8 N7 C27 C26 -17.9(12) . . . . ?
N8 N7 C27 C28 159.6(10) . . . . ?
N8 C30 C31 C32 177.2(10) . . . . ?
N8 C30 C35 C34 -177.0(11) . . . . ?
C19 N5 C20 C21 -2.5(10) . . . . ?
C19 N6 S2 C24 75.7(9) . . . . ?
C19 C23 C22 C21 5.0(10) . . . . ?
C20 N5 C19 C23 5.3(10) . . . . ?
C20 C21 C22 C23 -2.4(11) . . . . ?
C24 C25 C26 C27 -3.4(12) . . . . ?
C24 C29 C28 C27 -2.9(14) . . . . ?
C25 C24 C29 C28 2.3(12) . . . . ?
C25 C26 C27 C28 2.7(12) . . . . ?
C26 C25 C24 C29 0.9(13) . . . . ?
C26 C27 C28 C29 0.4(12) . . . . ?
C27 N7 N8 C30 179.0(9) . . . . ?
C30 C31 C32 C33 -1.6(13) . . . . ?
C30 C31 C32 C36 177.2(10) . . . . ?
C30 C35 C34 C33 0.9(14) . . . . ?
C31 C30 C35 C34 -0.3(13) . . . . ?
C31 C32 C33 C34 2.2(13) . . . . ?
C32 C31 C30 C35 0.6(13) . . . . ?
C32 C33 C34 C35 -1.9(13) . . . . ?
C34 C33 C32 C36 -176.5(11) . . . . ?
N9 C37 N10 C38 -2.6(11) . . . . ?
N9 C39 C38 N10 -0.7(11) . . . . ?
N10 C37 N9 C39 2.1(11) . . . . ?
C37 N9 C39 C38 -0.9(11) . . . . ?
C37 N10 C38 C39 2.0(11) . . . . ?
N11 C40 N12 C41 2.1(11) . . . . ?
N11 C42 C41 N12 -0.5(9) . . . . ?
N12 C40 N11 C42 -2.5(10) . . . . ?
C40 N11 C42 C41 1.8(10) . . . . ?
C40 N12 C41 C42 -0.9(9) . . . . ?


_olex2_submission_special_instructions 
;
No special instructions were received
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.584
_oxdiff_exptl_absorpt_empirical_full_min 0.342
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C6 C7 1 1.3900 0.0100 0.0076
C7 C8 1 1.3900 0.0100 -0.0062
C8 C9 1 1.3900 0.0100 -0.0015
C9 C10 1 1.3900 0.0100 -0.0094
C10 C11 1 1.3900 0.0100 -0.0063
C11 C6 1 1.3900 0.0100 -0.0081
C12 C13 1 1.3900 0.0100 -0.0051
C13 C14 1 1.3900 0.0100 0.0002
C14 C15 1 1.3900 0.0100 -0.0119
C15 C16 1 1.3900 0.0100 -0.0067
C16 C17 1 1.3900 0.0100 -0.0065
C17 C12 1 1.3900 0.0100 -0.0011
C24 C25 1 1.3900 0.0100 -0.0057
C25 C26 1 1.3900 0.0100 -0.0065
C26 C27 1 1.3900 0.0100 -0.0013
C27 C28 1 1.3900 0.0100 -0.0167
C28 C29 1 1.3900 0.0100 -0.0089
C29 C24 1 1.3900 0.0100 0.0039
C30 C31 1 1.3900 0.0100 -0.0064
C31 C32 1 1.3900 0.0100 -0.0035
C32 C33 1 1.3900 0.0100 -0.0122
C33 C34 1 1.3900 0.0100 -0.0057
C34 C35 1 1.3900 0.0100 0.0012
C35 C30 1 1.3900 0.0100 -0.0123

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C6 C8 1 4
C7 C9 1 4
C8 C10 1 4
C9 C11 1 4
C10 C6 1 4
C11 C7 1 4
C12 C14 1 3
C13 C15 1 3
C14 C16 1 3
C15 C17 1 3
C16 C12 1 3
C17 C13 1 3
C24 C26 1 1
C25 C27 1 1
C26 C28 1 1
C27 C29 1 1
C28 C24 1 1
C29 C25 1 1
C30 C32 1 2
C31 C33 1 2
C32 C34 1 2
C33 C35 1 2
C34 C30 1 2
C35 C31 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.4175 0.0099 0.0157
2 0.0200 2.4187 0.0043 0.0066
3 0.0200 2.4164 0.0104 0.0151
4 0.0200 2.4144 0.0041 0.0061

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S1 O1 0.004000 -0.004598 -0.001528 -0.003332
S1 O2 0.004000 -0.006177 0.002111 -0.004710
S1 N2 0.004000 0.000754 0.000671 -0.006225
S1 C1 0.004000 0.011138 0.009686 -0.003754
S1 C6 0.004000 -0.003927 -0.003329 -0.004068
S1 C7 0.004000 -0.006839 -0.001098 -0.003777
S1 C11 0.004000 -0.004398 -0.005593 0.000775
O1 O2 0.004000 -0.026671 0.008881 -0.005401
O1 N2 0.004000 0.002306 0.003448 0.007665
O1 C6 0.004000 -0.006637 -0.004811 0.003753
O2 N2 0.004000 0.001995 -0.002143 0.001289
O2 C6 0.004000 -0.006340 0.003067 -0.001662
O3 O4 0.004000 -0.001699 -0.012446 0.002499
O3 C14 0.004000 0.006059 -0.012352 0.004698
O3 C18 0.004000 0.000192 -0.005481 0.000844
O4 C14 0.004000 0.004090 0.006189 0.004565
O4 C18 0.004000 -0.002299 -0.000402 0.000517
O5 C14 0.004000 -0.001166 0.006634 0.002583
O5 C15 0.004000 -0.003165 -0.001366 -0.001277
O5 C16 0.004000 0.000904 -0.008458 0.002673
N1 N2 0.004000 0.004728 -0.000206 0.004933
N1 C1 0.004000 -0.001183 -0.000302 0.000120
N1 C2 0.004000 -0.000837 0.002021 0.003789
N1 C3 0.004000 -0.000442 -0.002194 0.001221
N1 C5 0.004000 0.007001 -0.004787 -0.002553
N2 C1 0.004000 0.000499 0.000356 0.001209
N2 C5 0.004000 -0.001616 -0.001013 -0.001994
N2 C6 0.004000 -0.003066 -0.000789 0.005376
N3 N4 0.004000 0.003582 0.001841 -0.000182
N3 C8 0.004000 0.001205 0.004516 -0.001068
N3 C9 0.004000 0.000979 0.000055 -0.000229
N3 C10 0.004000 -0.000664 -0.000157 0.000628
N3 C12 0.004000 0.002052 -0.005035 0.002533
N4 C9 0.004000 0.000836 0.001911 -0.003394
N4 C12 0.004000 0.001368 0.005037 -0.001171
N4 C13 0.004000 0.005695 0.003889 -0.007342
N4 C17 0.004000 -0.001269 0.000866 -0.001991
C1 C2 0.004000 0.004697 0.002916 -0.002801
C1 C4 0.004000 -0.002227 0.001471 -0.002834
C1 C5 0.004000 0.000220 -0.000524 0.001394
C2 C3 0.004000 0.001871 -0.000100 0.002062
C2 C4 0.004000 0.007793 -0.001439 0.001024
C3 C4 0.004000 0.003666 -0.000025 0.001329
C3 C5 0.004000 0.006069 -0.003524 0.000614
C4 C5 0.004000 -0.000258 -0.001155 -0.000736
C6 C7 0.004000 0.000386 -0.001054 -0.000170
C6 C8 0.004000 -0.004231 -0.002655 0.000484
C6 C10 0.004000 -0.000085 -0.002833 0.003039
C6 C11 0.004000 -0.002953 0.000893 0.001335
C7 C8 0.004000 -0.004134 -0.001578 0.000484
C7 C9 0.004000 -0.004777 -0.002389 0.002171
C7 C11 0.004000 -0.002103 0.001469 0.002286
C8 C9 0.004000 -0.002293 0.001659 0.001014
C8 C10 0.004000 0.002039 0.000121 0.001463
C9 C10 0.004000 0.004082 -0.002200 0.002723
C9 C11 0.004000 0.000217 0.002377 0.004192
C10 C11 0.004000 0.001197 0.002886 -0.000025
C12 C13 0.004000 0.001047 0.000342 0.000906
C12 C14 0.004000 0.003302 0.003667 -0.003636
C12 C16 0.004000 -0.000244 -0.002324 -0.004549
C12 C17 0.004000 -0.000578 -0.001412 -0.000444
C13 C14 0.004000 -0.001251 -0.000813 -0.000674
C13 C15 0.004000 -0.000347 -0.005343 -0.005784
C13 C17 0.004000 0.002718 -0.007222 -0.002380
C13 C18 0.004000 0.005740 -0.007469 -0.005463
C14 C15 0.004000 0.001116 -0.000224 0.000823
C14 C16 0.004000 0.004980 -0.006932 0.001816
C14 C18 0.004000 0.005708 0.000355 0.003540
C15 C16 0.004000 0.001086 -0.003528 -0.001690
C15 C17 0.004000 0.001413 -0.004083 -0.000285
C15 C18 0.004000 0.011111 0.015433 -0.005006
C16 C17 0.004000 -0.000014 -0.000117 -0.000775
S2 O6 0.004000 0.000313 0.002339 -0.005408
S2 O7 0.004000 0.000615 -0.002276 -0.004463
S2 N6 0.004000 -0.000850 -0.002647 -0.006132
S2 C19 0.004000 -0.000938 -0.001516 0.000223
S2 C24 0.004000 0.002098 -0.002676 -0.007691
S2 C25 0.004000 -0.005395 -0.001677 -0.004285
S2 C29 0.004000 0.008966 0.000232 -0.001176
O6 O7 0.004000 0.009284 -0.008954 -0.001463
O6 N6 0.004000 -0.003035 -0.002670 0.002964
O6 C24 0.004000 0.002634 -0.011398 -0.001391
O7 N6 0.004000 0.002827 -0.005776 -0.000353
O7 C24 0.004000 -0.008219 0.000407 0.000165
O8 O9 0.004000 -0.001472 -0.013493 0.003718
O8 C32 0.004000 -0.005113 -0.005520 0.000364
O8 C36 0.004000 -0.003120 -0.004918 0.005998
O9 C32 0.004000 -0.002293 -0.007920 0.007958
O9 C36 0.004000 0.000736 -0.001197 0.001210
O10 C32 0.004000 -0.000192 0.003663 0.005609
O10 C33 0.004000 0.000613 -0.000473 0.002116
O10 C34 0.004000 -0.004490 -0.005145 0.002979
N5 N6 0.004000 -0.001130 -0.003875 -0.000521
N5 C19 0.004000 -0.001642 0.000184 0.001881
N5 C20 0.004000 0.002155 -0.001298 0.001518
N5 C21 0.004000 -0.002555 -0.001198 -0.002949
N5 C23 0.004000 0.000360 0.008807 -0.003158
N6 C19 0.004000 0.004872 0.001635 0.003553
N6 C23 0.004000 0.004500 -0.004611 -0.000925
N6 C24 0.004000 0.006226 0.005786 0.005624
N7 N8 0.004000 -0.000530 0.001365 0.001170
N7 C26 0.004000 -0.004595 0.008310 -0.003063
N7 C27 0.004000 0.000039 0.003589 -0.000499
N7 C28 0.004000 0.005732 0.005999 0.003375
N7 C30 0.004000 0.003643 0.000921 0.001374
N8 C27 0.004000 0.003244 0.003050 0.002114
N8 C30 0.004000 -0.003944 -0.001749 -0.000049
N8 C31 0.004000 -0.007014 -0.003025 -0.004369
N8 C35 0.004000 0.001704 0.006138 0.000350
C19 C20 0.004000 0.000284 -0.001977 -0.006072
C19 C22 0.004000 -0.005056 -0.002033 -0.003427
C19 C23 0.004000 -0.000992 0.001614 -0.002171
C20 C21 0.004000 -0.004914 0.000965 -0.001731
C20 C22 0.004000 -0.003228 0.008931 -0.001778
C21 C22 0.004000 -0.000575 0.000993 0.000619
C21 C23 0.004000 0.000422 0.001905 0.002422
C22 C23 0.004000 -0.001260 0.001413 -0.002402
C24 C25 0.004000 0.002219 -0.000913 0.000065
C24 C26 0.004000 0.000934 0.000458 0.003092
C24 C28 0.004000 -0.001278 -0.000107 -0.000341
C24 C29 0.004000 -0.000602 0.001080 -0.000836
C25 C26 0.004000 -0.003786 0.000756 -0.001118
C25 C27 0.004000 -0.002315 -0.003767 -0.000989
C25 C29 0.004000 0.002855 0.002174 -0.002175
C26 C27 0.004000 -0.002851 -0.003643 0.003472
C26 C28 0.004000 -0.000804 -0.000651 0.001409
C27 C28 0.004000 -0.000720 0.000134 0.002132
C27 C29 0.004000 0.001054 0.002610 -0.001241
C28 C29 0.004000 -0.001200 0.000723 -0.000385
C30 C31 0.004000 0.001203 0.001916 -0.002882
C30 C32 0.004000 -0.001858 0.004040 -0.002880
C30 C34 0.004000 -0.001269 0.002428 -0.000545
C30 C35 0.004000 -0.002251 -0.002375 0.000696
C31 C32 0.004000 0.000510 0.001437 0.000416
C31 C33 0.004000 -0.000030 0.002489 0.000150
C31 C35 0.004000 -0.005629 -0.002431 -0.002952
C31 C36 0.004000 0.004488 0.001140 -0.000892
C32 C33 0.004000 -0.002754 0.001448 0.002854
C32 C34 0.004000 -0.008080 0.001795 -0.000620
C32 C36 0.004000 -0.001260 -0.000696 0.002857
C33 C34 0.004000 -0.002003 0.001515 -0.003307
C33 C35 0.004000 -0.000693 0.000606 -0.004907
C33 C36 0.004000 -0.012756 0.000107 -0.001913
C34 C35 0.004000 0.000410 0.001019 -0.001176
N9 N10 0.004000 0.000908 0.002252 -0.006622
N9 C37 0.004000 0.000638 0.003520 0.000282
N9 C38 0.004000 -0.002137 -0.003943 -0.002419
N9 C39 0.004000 0.001369 -0.001980 -0.002395
N10 C37 0.004000 0.001817 0.001474 0.001436
N10 C38 0.004000 -0.001165 -0.000568 0.000802
N10 C39 0.004000 0.002753 0.003079 0.002362
C37 C38 0.004000 -0.002145 -0.002430 0.003100
C37 C39 0.004000 -0.000739 0.000186 -0.000093
C38 C39 0.004000 -0.000139 0.002175 0.000373
N11 N12 0.004000 -0.000504 0.003312 -0.004654
N11 C40 0.004000 0.001584 0.004476 0.000043
N11 C41 0.004000 0.003522 0.002143 -0.003322
N11 C42 0.004000 -0.000711 -0.004429 -0.002488
N12 C40 0.004000 -0.005723 -0.001130 0.000649
N12 C41 0.004000 -0.001434 0.004723 0.000784
N12 C42 0.004000 0.001923 0.004503 0.001993
C40 C41 0.004000 -0.003315 0.005387 -0.000243
C40 C42 0.004000 -0.001214 0.001370 -0.000102
C41 C42 0.004000 0.007076 0.001067 -0.001916

_vrf_PLAT020_SSZ-IMID            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.248 Report
RESPONSE: This dataset was obtained by merging 3D ED data collections of 6
individual crystallites. The merging, in combination with the ever present
dynamical effects encountered in electron diffraction, often leads to increased
Rint values. Although undesirable, an Rint value of ~25% is therefore still
acceptable and the obtained strucutre model reasonable.
;
_vrf_PLAT027_SSZ-IMID            
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......       0.72 Degree
RESPONSE: The diffraction of this merged dataset was limited to a resolution of
1.0 A, leading to a relatively low value.
;
_vrf_PLAT084_SSZ-IMID            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: This dataset was obtained by merging 3D ED data collections of 6
individual crystallites. Dynamical effects encountered in electron diffraction
often lead to relatively high wR2 values. Although undesirable, an wR2 value of
~36.5% is still reasonably low the obtained strucutre model deemed acceptable.
;
_vrf_PLAT088_SSZ-IMID            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.14 Note  
RESPONSE: The low obtained resolution of this dataset unfortunately means a
lower number of datapoints. However a data/parameter ratio of >7 is still well
within reason and the structure reasonable.
;
_vrf_PLAT353_SSZ-IMID            
;
PROBLEM: Long   N-H (N0.87,N1.01A)  N10      - H10B     .       1.17 Ang.  
RESPONSE: Hydrogen positions determined from electron diffraction data can be
elongated. The hydrogen in question (H10B) is involved in hydrogen bonding to O9
and its position was freely refined. The N-H distance of ~1.2 A is still within
reason and may be influenced by the proton being in a more average position
between N10 and O9.
;
_vrf_RINTA01_SSZ-IMID            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This dataset was obtained by merging 3D ED data collections of 6
individual crystallites. The merging, in combination with the ever present
dynamical effects encountered in electron diffraction, often leads to increased
Rint values. Although undesirable, an Rint value of ~25% is therefore still
acceptable and the obtained strucutre model reasonable.
;
_vrf_THETM01_SSZ-IMID            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction of this merged dataset was limited to a resolution of 
1.0 A, which in combination with the short wavelength of a 200 kV electron gun 
(0.0251 A) results in a low sine(theta_max)/lambda ratio.
;
_diffrn_source_voltage           200
_diffrn_measurement_specimen_support 'holey carbon copper grid, 200 mesh'
_exptl_special_details           
;
Gatan Elsa cryo-transfer holder model 698. Temperature controller model 1905
;
_exptl_crystal_preparation       
;
sample ground gently between glass slides, grid dabbed in solid, cryo-transfer
at 175(5) K
;
_exptl_crystals_number           6
_diffrn_source.ed_diffracting_area_selection SAED
_diffrn_measurement.rotation_mode rotation
_refine.diffraction_theory       kinematical
_refine.diffraction_theory_details ?
_diffrn_measurement.sample_tracking no
_diffrn_measurement.sample_tracking_method .
_computing.sample_tracking       .
_diffrn_radiation.illumination_mode parallel
_diffrn_source_size              
;
SAED nominal aperture diameter 100 um, corresponding to a diameter of about 2 um
at the image plane.
;
_diffrn_measurement.method_precession no
_diffrn.precession_semi_angle    .
_refine_diff.potential_max       0.9289
_refine_diff.potential_min       -0.8363
_refine_diff.potential_RMS       0.2105
_exptl_crystal.mosaicity         ?
_exptl_crystal.mosaic_method     ?
_exptl_crystal.mosaic_block_size ?
_diffrn_source.convergence_angle ?
_refine_ls.sample_thickness      .
_refine_ls.sample_shape_expression .
_refine_ls.sample_shape_details  .
_diffrn.flux_density             ?
_diffrn.total_dose               ?
_diffrn.total_exposure_time      ?
####################################################################### 
# 
# 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_SSZ-AMIN
_database_code_depnum_ccdc_archive 'CCDC 2417287'
loop_
_audit_author_name
_audit_author_address
'Daniel N. Rainer'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2026-03-06 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)

CIVET v1.2 (Daniel N. Rainer, https://github.com/danielnrainer/CIVET)
;
_chemical_formula_moiety         'C18 H13 N4 O5 S, C5 H7 N2'
_chemical_formula_sum            'C23 H20 N6 O5 S'
_chemical_formula_weight         492.516
_chemical_oxdiff_formula         'C18H14N4O5S C5H6N2'
_chemical_oxdiff_usercomment     
;
Agar holey carbon grid, sample ground between glass slides, grid tapped, cryo
transfer @ 175 K, coll @ 175 K
;
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00000 0.00000 0.60000 0.13600 0.54700 1.22500 40.93800 0.37400 3.27800
13.01300 0.00000 'Custom 4-Gaussian' custom
H 0.00000 0.00000 0.12900 0.03600 0.12700 0.23600 37.73700 0.55300 3.77200
13.51800 0.00000 'Custom 4-Gaussian' custom
N 0.00000 0.00000 0.48200 0.13500 0.51900 1.07500 31.52600 0.32400 2.60700
10.01700 0.00000 'Custom 4-Gaussian' custom
O 0.00000 0.00000 0.39200 0.14400 0.51100 0.93700 25.67500 0.30600 2.27200
8.27000 0.00000 'Custom 4-Gaussian' custom
S 0.00000 0.00000 1.39000 0.34800 0.91500 2.50600 40.16900 0.36500 2.89000
13.04300 0.00000 'Custom 4-Gaussian' custom

_diffrn_oxdiff_scatteringfactors_ed 
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   19.4997(19)
_cell_length_b                   6.2871(3)
_cell_length_c                   19.695(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.129(13)
_cell_angle_gamma                90
_cell_volume                     2319.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8852
_cell_measurement_temperature    175(5)
_cell_measurement_theta_max      0.8920
_cell_measurement_theta_min      0.0460
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       irregular
_exptl_crystal_F_000             386.356
_diffrn_reflns_av_R_equivalents  0.1838
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.9786
_diffrn_reflns_Laue_measured_fraction_max 0.9781
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32661
_diffrn_reflns_point_group_measured_fraction_full 0.9786
_diffrn_reflns_point_group_measured_fraction_max 0.9781
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         0.90
_diffrn_reflns_theta_min         0.05
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      175(5)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku HyPix-ED'
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.50  55.00   0.25    0.50    --    0.00   0.00   0.00  430
  2  ω    -60.00  40.00   0.25    0.50    --    0.00   0.00   0.00  400
  3  ω    -30.25  60.00   0.25    0.50    --    0.00   0.00   0.00  361
  4  ω    -55.00  55.00   0.25    0.50    --    0.00   0.00   0.00  440
  5  ω    -62.00  45.00   0.25    0.50    --    0.00   0.00   0.00  428
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-ED'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0013389000
_diffrn_orient_matrix_UB_12      -0.0000075000
_diffrn_orient_matrix_UB_13      0.0003649000
_diffrn_orient_matrix_UB_21      0.0000004000
_diffrn_orient_matrix_UB_22      0.0039943000
_diffrn_orient_matrix_UB_23      0.0000021000
_diffrn_orient_matrix_UB_31      0.0000006000
_diffrn_orient_matrix_UB_32      -0.0000016000
_diffrn_orient_matrix_UB_33      0.0012749000
_diffrn_oxdiff_digest_creation   'CAP 1.171.44.127a, AC 1.5-ac7-018'
_diffrn_oxdiff_digest_hkl        4307ff630c027a1a2ccb5447b9ab58eaed8735
_diffrn_oxdiff_digest_hkl_ed     537bc791a0940279b67c44eb51826c067637c1
_diffrn_oxdiff_digest_od_ed      ?
_diffrn_oxdiff_measurement_exp_name m_983_987_989_990_991.par
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron gun'
_diffrn_source_make              'JEOL JEM-2300ED, LaB6'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -24
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -14
_reflns_number_gt                3081
_reflns_number_total             4636
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_data_collection       
;
CrysAlisPro system (CCD 44.47a 64-bit (release 24-04-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.44.127a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
olex2.refine 1.5-ac7-018 (Bourhis et al., 2015)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         .
_refine_diff_density_min         .
_refine_diff_density_rms         .
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             15.6635
_refine_ls_extinction_coef       512(59)
_refine_ls_extinction_expression 
;
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
;
_refine_ls_goodness_of_fit_ref   1.0532
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1499
_refine_ls_restrained_S_all      1.0199
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.1779P)²+0.8633P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3812
_refine_ls_wR_factor_ref         0.4054
_refine_special_details          
;
An extinction correction parameter (EXTI) was refined, roughly accounting for
dynamical
effects in this kinematically refined model obtained from electron diffraction
data. A global rigid bond restraint (RIGU) was applied to achieve physically
more sensible ADPs. The two benzene rings were restrained geometrically
(DFIX 1.39, SADI) to ensure sensible geometries. All hydrogens could be
located from the difference map. C-H hydrogens were geometrically fixed, their
distances restrained to nominal neutron bond lengths, and their Uiso values
were fixed at 1.5 times the value of their pivot atom. Hydrogen atoms on
heteroatoms (N, O) were refined freely, including their Uiso values. A
similarity restraint for the bond lengths N6-H6a and N6-H6b was applied. Several
reflection were omitted in later stages of the refinement due to their
disagreeableness with the general spread of reflections in the Fobs/Fcalc plot
and/or due to their large errors.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H) groups
2. Restrained distances
 C15-C14 = C14-C13 = C13-C12 = C12-C17 = C17-C16 = C16-C15
 1.39 with sigma of 0.01
 C7-C6 = C6-C11 = C11-C10 = C10-C9 = C9-C8 = C8-C7
 1.39 with sigma of 0.01
 C15-C13 \\sim C14-C12 \\sim C13-C17 \\sim C12-C16 \\sim C17-C15 \\sim C16-C14
 with sigma of 0.02
 C7-C11 \\sim C6-C10 \\sim C11-C9 \\sim C10-C8 \\sim C9-C7 \\sim C8-C6
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C8(H8), C11(H11), C10(H10),
 C16(H16), C23(H23), C22(H22), C17(H17), C20(H20), C21(H21)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.41479(18) -0.4687(4) 0.83359(17) 0.0375(9) Uani 1.000000 . U
O1 O 0.4261(4) -0.6889(9) 0.8242(3) 0.0527(16) Uani 1.000000 . U
O2 O 0.3450(3) -0.3877(10) 0.8031(3) 0.0516(15) Uani 1.000000 . U
O3 O 0.5962(3) 0.8006(10) 0.5342(4) 0.0566(17) Uani 1.000000 . U
O4 O 0.7023(4) 0.8254(10) 0.5122(4) 0.0563(17) Uani 1.000000 . U
O5 O 0.7970(3) 0.5469(11) 0.5568(4) 0.0597(18) Uani 1.000000 . U
H5a H 0.767(2) 0.683(7) 0.536(2) 0.067(10) Uiso 1.000000 . .
N1 N 0.4550(3) -0.2448(8) 1.0201(3) 0.0361(13) Uani 1.000000 . U
H1 H 0.488(2) -0.367(6) 1.044(2) 0.053(9) Uiso 1.000000 . .
N2 N 0.4430(3) -0.4236(8) 0.9164(3) 0.0412(14) Uani 1.000000 . U
N3 N 0.6257(3) -0.0281(9) 0.7103(3) 0.0464(15) Uani 1.000000 . U
N4 N 0.6088(3) 0.1425(9) 0.6805(3) 0.0440(15) Uani 1.000000 . U
C1 C 0.4255(3) -0.2506(9) 0.9483(4) 0.0361(14) Uani 1.000000 . U
C2 C 0.3817(3) -0.0778(9) 0.9196(4) 0.0398(15) Uani 1.000000 . U
H2 H 0.3556(3) -0.0725(9) 0.8622(4) 0.060(2) Uiso 1.000000 R .
C3 C 0.3707(4) 0.0881(10) 0.9627(4) 0.0483(16) Uani 1.000000 . U
H3 H 0.3373(4) 0.2252(10) 0.9389(4) 0.072(2) Uiso 1.000000 R .
C4 C 0.4017(3) 0.0811(10) 1.0350(4) 0.0435(15) Uani 1.000000 . U
H4 H 0.3915(3) 0.2086(10) 1.0695(4) 0.065(2) Uiso 1.000000 R .
C5 C 0.4445(3) -0.0845(9) 1.0627(4) 0.0406(15) Uani 1.000000 . U
H5 H 0.4711(3) -0.0899(9) 1.1200(4) 0.061(2) Uiso 1.000000 R .
C6 C 0.4758(3) -0.3318(8) 0.7954(3) 0.0412(15) Uani 1.000000 D U
C7 C 0.4564(3) -0.1385(9) 0.7618(4) 0.0465(17) Uani 1.000000 D U
H7 H 0.4033(3) -0.0697(9) 0.7572(4) 0.070(3) Uiso 1.000000 R .
C8 C 0.5052(3) -0.0322(9) 0.7338(4) 0.0469(17) Uani 1.000000 D U
H8 H 0.4912(3) 0.1244(9) 0.7084(4) 0.070(3) Uiso 1.000000 R .
C9 C 0.5719(3) -0.1227(9) 0.7376(4) 0.0441(16) Uani 1.000000 D U
C10 C 0.5902(4) -0.3202(9) 0.7703(4) 0.0508(18) Uani 1.000000 D U
H10 H 0.6423(4) -0.3935(9) 0.7731(4) 0.076(3) Uiso 1.000000 R .
C11 C 0.5410(3) -0.4240(9) 0.7995(4) 0.0479(17) Uani 1.000000 D U
H11 H 0.5547(3) -0.5794(9) 0.8257(4) 0.072(3) Uiso 1.000000 R .
C12 C 0.6595(3) 0.2388(9) 0.6513(4) 0.0458(17) Uani 1.000000 D U
C13 C 0.6385(3) 0.4258(9) 0.6143(4) 0.0459(17) Uani 1.000000 D U
H13 H 0.5846(3) 0.4893(9) 0.6092(4) 0.069(3) Uiso 1.000000 R .
C14 C 0.6845(3) 0.5364(9) 0.5831(4) 0.0414(16) Uani 1.000000 D U
C15 C 0.7527(3) 0.4524(10) 0.5877(4) 0.0452(17) Uani 1.000000 D U
C16 C 0.7735(3) 0.2621(10) 0.6250(4) 0.0522(18) Uani 1.000000 D U
H16 H 0.8268(3) 0.1951(10) 0.6293(4) 0.078(3) Uiso 1.000000 R .
C17 C 0.7275(3) 0.1569(10) 0.6566(4) 0.0503(18) Uani 1.000000 D U
H17 H 0.7447(3) 0.0082(10) 0.6861(4) 0.075(3) Uiso 1.000000 R .
C18 C 0.6582(4) 0.7350(11) 0.5402(4) 0.0483(18) Uani 1.000000 . U
N5 N 0.6561(4) 1.1877(11) 0.4361(4) 0.0541(18) Uani 1.000000 . U
H5b H 0.665(3) 1.074(8) 0.466(3) 0.089(14) Uiso 1.000000 . .
N6 N 0.5462(4) 1.1780(12) 0.4578(4) 0.0602(19) Uani 1.000000 . U
H6a H 0.566(2) 1.034(7) 0.486(2) 0.072(2) Uiso 1.000000 R .
H6b H 0.492(2) 1.250(7) 0.449(2) 0.072(2) Uiso 1.000000 R .
C19 C 0.5920(4) 1.2759(11) 0.4294(4) 0.0487(18) Uani 1.000000 . U
C20 C 0.5758(4) 1.4683(12) 0.3905(4) 0.058(2) Uani 1.000000 . U
H20 H 0.5232(4) 1.5449(12) 0.3824(4) 0.087(3) Uiso 1.000000 R .
C21 C 0.6277(4) 1.5586(13) 0.3627(4) 0.060(2) Uani 1.000000 . U
H21 H 0.6161(4) 1.7105(13) 0.3337(4) 0.090(3) Uiso 1.000000 R .
C22 C 0.6938(5) 1.4611(13) 0.3707(5) 0.068(2) Uani 1.000000 . U
H22 H 0.7339(5) 1.5278(13) 0.3467(5) 0.101(3) Uiso 1.000000 R .
C23 C 0.7061(5) 1.2776(13) 0.4100(5) 0.068(2) Uani 1.000000 . U
H23 H 0.7589(5) 1.2011(13) 0.4206(5) 0.102(3) Uiso 1.000000 R .


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 O1 1.422(6) . ?
S1 O2 1.421(7) . ?
S1 N2 1.595(7) . ?
S1 C6 1.794(6) . ?
O3 C18 1.251(9) . ?
O4 C18 1.277(8) . ?
O5 H5a 1.05(4) . ?
O5 C15 1.327(7) . ?
N1 H1 1.03(4) . ?
N1 C1 1.371(9) . ?
N1 C5 1.362(8) . ?
N2 C1 1.348(7) . ?
N3 N4 1.223(8) . ?
N3 C9 1.435(8) . ?
N4 C12 1.411(7) . ?
C1 C2 1.400(9) . ?
C2 H2 1.1030 . ?
C2 C3 1.398(9) . ?
C3 H3 1.1030 . ?
C3 C4 1.385(10) . ?
C4 H4 1.1030 . ?
C4 C5 1.352(9) . ?
C5 H5 1.1030 . ?
C6 C7 1.386(6) . ?
C6 C11 1.380(6) . ?
C7 H7 1.1030 . ?
C7 C8 1.396(6) . ?
C8 H8 1.1030 . ?
C8 C9 1.402(6) . ?
C9 C10 1.398(6) . ?
C10 H10 1.1030 . ?
C10 C11 1.408(6) . ?
C11 H11 1.1030 . ?
C12 C13 1.384(6) . ?
C12 C17 1.399(6) . ?
C13 H13 1.1030 . ?
C13 C14 1.404(6) . ?
C14 C15 1.411(6) . ?
C14 C18 1.515(9) . ?
C15 C16 1.404(7) . ?
C16 H16 1.1030 . ?
C16 C17 1.394(6) . ?
C17 H17 1.1030 . ?
N5 H5b 0.92(5) . ?
N5 C19 1.340(9) . ?
N5 C23 1.346(9) . ?
N6 H6a 1.07(4) . ?
N6 H6b 1.11(4) . ?
N6 C19 1.328(9) . ?
C19 C20 1.419(10) . ?
C20 H20 1.1030 . ?
C20 C21 1.399(9) . ?
C21 H21 1.1030 . ?
C21 C22 1.396(11) . ?
C22 H22 1.1030 . ?
C22 C23 1.373(11) . ?
C23 H23 1.1030 . ?

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
O2 S1 O1 117.3(4) . . ?
N2 S1 O1 106.5(4) . . ?
N2 S1 O2 112.7(4) . . ?
C6 S1 O1 105.5(3) . . ?
C6 S1 O2 108.7(3) . . ?
C6 S1 N2 105.2(3) . . ?
C15 O5 H5a 100(2) . . ?
C1 N1 H1 119(2) . . ?
C5 N1 H1 117(2) . . ?
C5 N1 C1 124.2(6) . . ?
C1 N2 S1 124.1(5) . . ?
C9 N3 N4 114.5(6) . . ?
C12 N4 N3 116.4(6) . . ?
N2 C1 N1 114.5(6) . . ?
C2 C1 N1 115.5(5) . . ?
C2 C1 N2 130.0(7) . . ?
H2 C2 C1 119.6(4) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6(5) . . ?
H3 C3 C2 119.9(5) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9(4) . . ?
H4 C4 C3 120.6(4) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6(4) . . ?
C4 C5 N1 120.2(7) . . ?
H5 C5 N1 119.9(4) . . ?
H5 C5 C4 119.9(4) . . ?
C7 C6 S1 119.8(4) . . ?
C11 C6 S1 118.8(4) . . ?
C11 C6 C7 121.4(5) . . ?
H7 C7 C6 120.5(3) . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5(3) . . ?
H8 C8 C7 119.7(3) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7(3) . . ?
C8 C9 N3 125.2(5) . . ?
C10 C9 N3 114.9(5) . . ?
C10 C9 C8 119.9(5) . . ?
H10 C10 C9 120.5(3) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5(3) . . ?
C10 C11 C6 120.2(5) . . ?
H11 C11 C6 119.9(3) . . ?
H11 C11 C10 119.9(3) . . ?
C13 C12 N4 116.2(5) . . ?
C17 C12 N4 124.6(5) . . ?
C17 C12 C13 119.2(5) . . ?
H13 C13 C12 119.3(3) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.3(3) . . ?
C15 C14 C13 119.5(5) . . ?
C18 C14 C13 119.5(5) . . ?
C18 C14 C15 120.8(5) . . ?
C14 C15 O5 121.7(6) . . ?
C16 C15 O5 119.5(5) . . ?
C16 C15 C14 118.9(5) . . ?
H16 C16 C15 119.7(3) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7(4) . . ?
C16 C17 C12 120.5(5) . . ?
H17 C17 C12 119.8(3) . . ?
H17 C17 C16 119.8(4) . . ?
O4 C18 O3 124.2(7) . . ?
C14 C18 O3 119.6(5) . . ?
C14 C18 O4 116.3(6) . . ?
C19 N5 H5b 112(3) . . ?
C23 N5 H5b 124(3) . . ?
C23 N5 C19 122.9(7) . . ?
H6b N6 H6a 127(3) . . ?
C19 N6 H6a 115(2) . . ?
C19 N6 H6b 118(2) . . ?
N6 C19 N5 119.0(7) . . ?
C20 C19 N5 117.9(6) . . ?
C20 C19 N6 123.1(7) . . ?
H20 C20 C19 120.7(4) . . ?
C21 C20 C19 118.7(7) . . ?
C21 C20 H20 120.7(5) . . ?
H21 C21 C20 119.2(5) . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.2(4) . . ?
H22 C22 C21 121.8(4) . . ?
C23 C22 C21 116.4(7) . . ?
C23 C22 H22 121.8(5) . . ?
C22 C23 N5 122.4(8) . . ?
H23 C23 N5 118.8(5) . . ?
H23 C23 C22 118.8(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
O5 H5a O4 1.05(4) 1.51(5) 2.519(10) 158(4) .
N5 H5b O4 0.92(5) 1.85(6) 2.738(10) 162(4) .
N6 H6a O3 1.07(4) 1.76(5) 2.833(9) 178(4) .
N6 H6b O3 1.11(4) 1.87(4) 2.829(9) 141(3) 3_676

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
S1 N2 C1 N1 179.2(5) . . . . ?
S1 N2 C1 C2 -0.5(7) . . . . ?
S1 C6 C7 C8 178.6(6) . . . . ?
S1 C6 C11 C10 -179.8(6) . . . . ?
O1 S1 N2 C1 -162.2(4) . . . . ?
O1 S1 C6 C7 145.6(6) . . . . ?
O1 S1 C6 C11 -33.5(5) . . . . ?
O2 S1 N2 C1 -32.2(4) . . . . ?
O2 S1 C6 C7 19.0(5) . . . . ?
O2 S1 C6 C11 -160.1(5) . . . . ?
O3 C18 C14 C13 1.4(9) . . . . ?
O3 C18 C14 C15 176.6(7) . . . . ?
O4 C18 C14 C13 -178.7(7) . . . . ?
O4 C18 C14 C15 -3.5(9) . . . . ?
O5 C15 C14 C13 177.4(7) . . . . ?
O5 C15 C14 C18 2.2(9) . . . . ?
O5 C15 C16 C17 -178.5(7) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
N1 C5 C4 C3 -2.1(7) . . . . ?
N2 S1 C6 C7 -102.0(5) . . . . ?
N2 S1 C6 C11 78.9(5) . . . . ?
N2 C1 N1 C5 179.8(5) . . . . ?
N2 C1 C2 C3 -179.6(6) . . . . ?
N3 N4 C12 C13 176.6(7) . . . . ?
N3 N4 C12 C17 -2.5(8) . . . . ?
N3 C9 C8 C7 179.7(7) . . . . ?
N3 C9 C10 C11 179.2(6) . . . . ?
N4 N3 C9 C8 -1.7(8) . . . . ?
N4 N3 C9 C10 178.6(7) . . . . ?
N4 C12 C13 C14 179.8(6) . . . . ?
N4 C12 C17 C16 179.0(7) . . . . ?
C1 N1 C5 C4 1.3(7) . . . . ?
C1 N2 S1 C6 86.1(5) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C1 N1 C5 -0.5(6) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C6 C7 C8 C9 2.0(8) . . . . ?
C6 C11 C10 C9 0.3(8) . . . . ?
C7 C6 C11 C10 1.1(8) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C7 C6 C11 -2.3(8) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 N3 N4 C12 -178.5(6) . . . . ?
C12 C13 C14 C15 1.9(9) . . . . ?
C12 C13 C14 C18 177.2(7) . . . . ?
C12 C17 C16 C15 0.4(9) . . . . ?
C13 C12 C17 C16 -0.1(9) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C13 C12 C17 -1.1(8) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C16 C15 C14 C18 -176.8(7) . . . . ?
N5 C19 C20 C21 -1.6(9) . . . . ?
N5 C23 C22 C21 4.0(11) . . . . ?
N6 C19 N5 C23 -178.9(8) . . . . ?
N6 C19 C20 C21 -179.9(8) . . . . ?
C19 N5 C23 C22 -4.1(10) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C20 C19 N5 C23 2.7(9) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?


_olex2_submission_special_instructions 
;
No special instructions were received
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.047
_oxdiff_exptl_absorpt_empirical_full_min 0.245
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C6 C11 1 1.3900 0.0100 0.0105
C7 C6 1 1.3900 0.0100 0.0043
C8 C7 1 1.3900 0.0100 -0.0055
C9 C8 1 1.3900 0.0100 -0.0121
C10 C9 1 1.3900 0.0100 -0.0082
C11 C10 1 1.3900 0.0100 -0.0176
C12 C17 1 1.3900 0.0100 -0.0088
C13 C12 1 1.3900 0.0100 0.0060
C14 C13 1 1.3900 0.0100 -0.0141
C15 C14 1 1.3900 0.0100 -0.0206
C16 C15 1 1.3900 0.0100 -0.0136
C17 C16 1 1.3900 0.0100 -0.0038

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C6 C10 1 2
C7 C11 1 2
C8 C6 1 2
C9 C7 1 2
C10 C8 1 2
C11 C9 1 2
C12 C16 1 1
C13 C17 1 1
C14 C12 1 1
C15 C13 1 1
C16 C14 1 1
C17 C15 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.4232 0.0110 0.0235
2 0.0200 2.4157 0.0106 0.0198

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
S1 O1 0.004000 -0.000395 -0.002117 -0.008780
S1 O2 0.004000 0.005870 0.005632 -0.005874
S1 N2 0.004000 0.001103 -0.005607 -0.004610
S1 C1 0.004000 -0.003990 -0.001039 -0.005683
S1 C6 0.004000 -0.003087 -0.000853 -0.005826
S1 C7 0.004000 -0.003033 -0.001495 0.001845
S1 C11 0.004000 0.002603 -0.000488 -0.010308
O1 O2 0.004000 0.001178 0.019617 -0.003294
O1 N2 0.004000 0.002546 -0.004587 0.006315
O1 C6 0.004000 -0.003019 0.001556 0.007672
O2 N2 0.004000 0.001796 -0.011197 0.005001
O2 C6 0.004000 -0.000459 -0.000151 -0.002451
O3 O4 0.004000 -0.010398 -0.004211 -0.003549
O3 C14 0.004000 0.000578 0.003201 -0.001248
O3 C18 0.004000 -0.005535 -0.003235 0.003913
O4 C14 0.004000 -0.000356 0.006213 0.000583
O4 C18 0.004000 -0.005419 0.000629 0.001361
O5 C14 0.004000 -0.004456 0.007699 0.001134
O5 C15 0.004000 -0.000101 0.003596 0.000253
O5 C16 0.004000 0.001137 0.006985 0.001002
N1 N2 0.004000 -0.003859 -0.003339 0.003301
N1 C1 0.004000 0.000922 0.002208 0.003448
N1 C2 0.004000 -0.002982 -0.001279 -0.006692
N1 C4 0.004000 -0.001837 -0.004276 -0.004685
N1 C5 0.004000 -0.000791 0.000290 -0.000816
N2 C1 0.004000 -0.002958 -0.001436 0.000911
N2 C2 0.004000 -0.008157 0.001705 0.003955
N2 C6 0.004000 -0.003814 -0.003364 -0.004277
N3 N4 0.004000 -0.001862 -0.004889 0.001044
N3 C8 0.004000 0.005288 0.002377 -0.001178
N3 C9 0.004000 0.002444 -0.000397 0.000404
N3 C10 0.004000 0.003560 -0.003263 0.001257
N3 C12 0.004000 0.001528 0.001212 0.000126
N4 C9 0.004000 0.003984 -0.000170 0.000579
N4 C12 0.004000 0.000388 -0.000157 -0.002132
N4 C13 0.004000 0.003050 -0.002321 0.001051
N4 C17 0.004000 -0.000960 -0.003853 -0.000580
C1 C2 0.004000 -0.002742 -0.002881 0.001194
C1 C3 0.004000 -0.003084 -0.000954 -0.003092
C1 C5 0.004000 -0.008096 0.002191 -0.006919
C2 C3 0.004000 -0.000437 -0.000383 -0.002538
C2 C4 0.004000 -0.004658 0.001633 -0.000973
C3 C4 0.004000 -0.001755 -0.000931 0.002247
C3 C5 0.004000 -0.002909 0.000120 0.004208
C4 C5 0.004000 -0.001309 -0.000622 0.000851
C6 C7 0.004000 -0.001826 -0.002126 0.003168
C6 C8 0.004000 0.002808 0.001329 0.004943
C6 C10 0.004000 0.002235 -0.005803 0.002819
C6 C11 0.004000 0.003197 0.000049 -0.001112
C7 C8 0.004000 -0.001720 0.004641 -0.000232
C7 C9 0.004000 0.003453 0.002965 -0.003733
C7 C11 0.004000 -0.003634 -0.001748 -0.004627
C8 C9 0.004000 -0.000882 -0.000385 0.002749
C8 C10 0.004000 -0.003121 0.011384 -0.001934
C9 C10 0.004000 -0.000893 0.004437 -0.001016
C9 C11 0.004000 0.005895 -0.000832 0.003763
C10 C11 0.004000 0.005847 0.005194 -0.001227
C12 C13 0.004000 -0.001058 -0.003118 -0.000276
C12 C14 0.004000 0.003956 -0.001867 -0.000308
C12 C16 0.004000 0.001696 -0.007720 0.011186
C12 C17 0.004000 -0.000774 0.000265 -0.000153
C13 C14 0.004000 -0.000890 0.000914 -0.003395
C13 C15 0.004000 -0.001302 -0.008082 -0.003744
C13 C17 0.004000 -0.002849 -0.003157 -0.002689
C13 C18 0.004000 -0.001761 0.003576 -0.002065
C14 C15 0.004000 -0.004359 -0.002770 0.001602
C14 C16 0.004000 0.004040 0.008300 0.000360
C14 C18 0.004000 -0.001455 0.000250 0.002573
C15 C16 0.004000 0.001861 0.002774 -0.002358
C15 C17 0.004000 0.004460 0.003074 0.007355
C15 C18 0.004000 0.002792 -0.004806 0.004258
C16 C17 0.004000 0.011016 0.004985 -0.000708
N5 N6 0.004000 -0.003895 0.001174 -0.003473
N5 C19 0.004000 -0.001795 0.001756 -0.000199
N5 C20 0.004000 0.001136 -0.001393 -0.006393
N5 C22 0.004000 0.004820 0.000500 -0.006563
N5 C23 0.004000 0.002997 0.000816 -0.001446
N6 C19 0.004000 0.002307 -0.002039 0.001974
N6 C20 0.004000 0.003573 -0.001123 -0.004059
C19 C20 0.004000 0.002393 0.000724 -0.002350
C19 C21 0.004000 0.002617 -0.003190 -0.003263
C19 C23 0.004000 -0.002862 0.000909 0.000064
C20 C21 0.004000 0.002108 -0.005025 0.003537
C20 C22 0.004000 -0.003878 -0.000229 0.002091
C21 C22 0.004000 -0.000540 0.001075 -0.004727
C21 C23 0.004000 0.001837 -0.000594 0.000428
C22 C23 0.004000 0.003083 -0.002034 0.002003

_vrf_PLAT020_SSZ-AMIN            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.184 Report
RESPONSE: This dataset was obtained by merging 3D ED data collections of 5
individual crystallites. The merging, in combination with the ever present
dynamical effects encountered in electron diffraction, often leads to increased
Rint values. Although undesirable, an Rint value of ~18% is therefore still
acceptable and the obtained strucutre model reasonable.
;
_vrf_PLAT084_SSZ-AMIN            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: This dataset was obtained by merging 3D ED data collections of 5
individual crystallites. Dynamical effects encountered in electron diffraction
often lead to relatively high wR2 values. Although undesirable, an wR2 value of
~41% is still reasonably low the obtained strucutre model deemed acceptable.
;
_vrf_PLAT353_SSZ-AMIN            
;
PROBLEM: Long   N-H (N0.87,N1.01A)  N6       - H6A      .       1.08 Ang.  
RESPONSE: Hydrogen positions determined from electron diffraction data can be
elongated. The hydrogen in question, H6a, is involved in hydrogen bonding to O3
and the position of H6a was refined freely. The N-H distance of ~1.1 A is still
within reason and may be influenced by the proton being in a more average
position between N6 and O3. The same reasoning can be applied to other,
similarly affected hydrogens, such as H5b and H1.
;
_vrf_RINTA01_SSZ-AMIN            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This dataset was obtained by merging 3D ED data collections of 5
individual crystallites. The merging, in combination with the ever present
dynamical effects encountered in electron diffraction, often leads to increased
Rint values. Although undesirable, an Rint value of ~18% is therefore still
acceptable and the obtained strucutre model reasonable.
;
_exptl_crystal_colour            'white (bulk)'
_diffrn_source_voltage           200
_diffrn_measurement_specimen_support 'holey carbon copper grid, 200 mesh'
_exptl_special_details           
;
Gatan Elsa cryo-transfer holder model 698. Temperature controller model 1905
;
_exptl_crystal_preparation       
;
sample ground gently between glass slides, grid dabbed in solid, cryo-transfer
at 175(5) K
;
_exptl_crystals_number           5
_diffrn_source.ed_diffracting_area_selection SAED
_diffrn_measurement.rotation_mode rotation
_refine.diffraction_theory       kinematical
_refine.diffraction_theory_details ?
_diffrn_measurement.sample_tracking no
_diffrn_measurement.sample_tracking_method .
_computing.sample_tracking       .
_diffrn_radiation.illumination_mode parallel
_diffrn_source_size              
;
SAED nominal aperture diameter 100 um, corresponding to a diameter of about 2 um
at the image plane.
;
_diffrn_measurement.method_precession no
_diffrn.precession_semi_angle    .
_refine_diff.potential_max       1.4940
_refine_diff.potential_min       -0.9060
_refine_diff.potential_rms       0.1792
_exptl_crystal.mosaicity         ?
_exptl_crystal.mosaic_method     ?
_exptl_crystal.mosaic_block_size ?
_diffrn_source.convergence_angle ?
_refine_ls.sample_thickness      .
_refine_ls.sample_shape_expression .
_refine_ls.sample_shape_details  .
_diffrn.flux_density             ?
_diffrn.total_dose               ?
_diffrn.total_exposure_time      ?
