# Supplementary Information (SI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PhPz
_database_code_depnum_ccdc_archive 'CCDC 2248255'
loop_
_audit_author_name
_audit_author_address
'ANIRBAN karmakar'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.03.04 svn.rcfa02c63 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         
'C29 H20 N2 S, C1.84 H5.019 O0.92 S0.92, C0.16 H0.981 O0.08 S0.08'
_chemical_formula_sum            'C31 H26 N2 O S2'
_chemical_formula_weight         506.697
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 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.2678(6)
_cell_length_b                   21.7983(8)
_cell_length_c                   7.4971(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.634(4)
_cell_angle_gamma                90
_cell_volume                     2612.89(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.7990
_cell_measurement_theta_min      3.4280
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1069.609
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.181
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.9848
_diffrn_reflns_Laue_measured_fraction_max 0.9848
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8632
_diffrn_reflns_point_group_measured_fraction_full 0.9848
_diffrn_reflns_point_group_measured_fraction_max 0.9848
_diffrn_reflns_theta_full        67.0429
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9848
_diffrn_measured_fraction_theta_max 0.9848
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                3667
_reflns_number_total             4596
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_refine_diff_density_max         0.3173
_refine_diff_density_min         -0.3456
_refine_diff_density_rms         0.0549
_refine_ls_d_res_high            0.8372
_refine_ls_d_res_low             12.8923
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.0358
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+0.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1435
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-S2
 with sigma of 0.02
 C30-S2
 with sigma of 0.02
 C31-S2
 with sigma of 0.02
 O1-C30
 with sigma of 0.04
 O1-C31
 with sigma of 0.04
 C30-C31
 with sigma of 0.04
 O1-S2 \\sim O1a-S2a
 with sigma of 0.02
 C30-S2 \\sim C30a-S2a
 with sigma of 0.02
 C30-H30a \\sim C30a-H30d
 with sigma of 0.02
 C30-H30b \\sim C30a-H30e
 with sigma of 0.02
 C30-H30c \\sim C30a-H30f
 with sigma of 0.02
 C31-S2 \\sim C31a-S2a
 with sigma of 0.02
 C31-H31a \\sim C31a-H31d
 with sigma of 0.02
 C31-H31b \\sim C31a-H31e
 with sigma of 0.02
 C31-H31c \\sim C31a-H31f
 with sigma of 0.02
 O1-C30 \\sim O1a-C30a
 with sigma of 0.04
 O1-C31 \\sim O1a-C31a
 with sigma of 0.04
 C30-C31 \\sim C30a-C31a
 with sigma of 0.04
 S2-H30a \\sim S2a-H30d
 with sigma of 0.04
 S2-H30b \\sim S2a-H30e
 with sigma of 0.04
 S2-H30c \\sim S2a-H30f
 with sigma of 0.04
 S2-H31a \\sim S2a-H31d
 with sigma of 0.04
 S2-H31b \\sim S2a-H31e
 with sigma of 0.04
 S2-H31c \\sim S2a-H31f
 with sigma of 0.04
 H30a-H30b \\sim H30d-H30e
 with sigma of 0.04
 H30a-H30c \\sim H30d-H30f
 with sigma of 0.04
 H30b-H30c \\sim H30e-H30f
 with sigma of 0.04
 H31a-H31b \\sim H31d-H31e
 with sigma of 0.04
 H31a-H31c \\sim H31d-H31f
 with sigma of 0.04
 H31b-H31c \\sim H31e-H31f
 with sigma of 0.04
 S2a-O1a \\sim S2-O1
 with sigma of 0.001
 C30a-O1a \\sim O1a-C31a
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 O1, S2, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, O1, S2, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H30d)=Sof(H30e)=Sof(H30f)=Sof(H31d)=Sof(H31e)=Sof(H31f)=1-FVAR(1)
 Sof(H30a)=Sof(H30b)=Sof(H30c)=Sof(H31a)=Sof(H31b)=Sof(H31c)=FVAR(1)
 Fixed Sof: S2a(0.08) C31a(0.08) O1a(0.08) C30a(0.08) C30(0.92) O1(0.92)
 S2(0.92) C31(0.92)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C10(H10), C17(H17), C2(H2), C5(H5), C3(H3),
 C4(H4), C29(H29), C19(H19), C25(H25), C23(H23), C26(H26), C27(H27), C28(H28),
 C21(H21), C22(H22), C20(H20)
6.b Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C30a(H30d,H30e,H30f), C31a(H31d,
 H31e,H31f)
;
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 0.82470(3) 0.68956(3) 0.35277(10) 0.0638(2) Uani 1.000000 . . . .
N1 N 0.93633(10) 0.58100(9) 0.3119(2) 0.0470(4) Uani 1.000000 . . . .
N2 N 0.42258(10) 0.49263(10) 0.2258(3) 0.0546(5) Uani 1.000000 . . . .
O1 O 1.05396(14) 0.48370(12) 0.2959(2) 0.0748(6) Uani 0.920000 D U P 1
C12 C 0.85277(11) 0.56677(10) 0.3059(2) 0.0422(4) Uani 1.000000 . . . .
C1 C 0.97611(12) 0.62973(10) 0.4118(3) 0.0442(4) Uani 1.000000 . . . .
C13 C 0.59276(12) 0.52153(11) 0.2646(3) 0.0477(5) Uani 1.000000 . . . .
C9 C 0.68282(12) 0.53696(11) 0.2822(3) 0.0466(4) Uani 1.000000 . . . .
C8 C 0.71137(12) 0.59657(10) 0.3206(3) 0.0469(4) Uani 1.000000 . . . .
H8 H 0.67386(12) 0.62669(10) 0.3419(3) 0.0563(5) Uiso 1.000000 R . . .
C6 C 0.93183(12) 0.68180(10) 0.4496(3) 0.0478(5) Uani 1.000000 . . . .
C7 C 0.79437(12) 0.61188(10) 0.3277(3) 0.0443(4) Uani 1.000000 . . . .
C11 C 0.82459(12) 0.50689(11) 0.2714(3) 0.0490(5) Uani 1.000000 . . . .
H11 H 0.86264(12) 0.47620(11) 0.2576(3) 0.0588(6) Uiso 1.000000 R . . .
C14 C 0.53094(12) 0.56541(11) 0.2062(3) 0.0502(5) Uani 1.000000 . . . .
H14 H 0.54546(12) 0.60501(11) 0.1778(3) 0.0602(6) Uiso 1.000000 R . . .
C10 C 0.74106(12) 0.49236(11) 0.2572(3) 0.0502(5) Uani 1.000000 . . . .
H10 H 0.72339(12) 0.45227(11) 0.2307(3) 0.0602(6) Uiso 1.000000 R . . .
C15 C 0.44714(12) 0.54882(11) 0.1912(3) 0.0516(5) Uani 1.000000 . . . .
C17 C 0.56643(13) 0.46333(11) 0.3021(3) 0.0503(5) Uani 1.000000 . . . .
H17 H 0.60564(13) 0.43299(11) 0.3425(3) 0.0604(6) Uiso 1.000000 R . . .
C16 C 0.48167(13) 0.45015(11) 0.2796(3) 0.0510(5) Uani 1.000000 . . . .
C2 C 1.06200(13) 0.62839(12) 0.4743(3) 0.0525(5) Uani 1.000000 . . . .
H2 H 1.09291(13) 0.59465(12) 0.4491(3) 0.0630(6) Uiso 1.000000 R . . .
C24 C 0.45085(14) 0.38752(12) 0.3097(3) 0.0566(5) Uani 1.000000 . . . .
C5 C 0.97197(16) 0.72866(12) 0.5546(3) 0.0589(5) Uani 1.000000 . . . .
H5 H 0.94133(16) 0.76195(12) 0.5841(3) 0.0707(7) Uiso 1.000000 R . . .
C18 C 0.37968(13) 0.59515(13) 0.1364(3) 0.0590(6) Uani 1.000000 . . . .
C3 C 1.10196(15) 0.67685(14) 0.5739(4) 0.0631(6) Uani 1.000000 . . . .
H3 H 1.15965(15) 0.67576(14) 0.6125(4) 0.0757(7) Uiso 1.000000 R . . .
C4 C 1.05729(17) 0.72655(13) 0.6162(3) 0.0636(6) Uani 1.000000 . . . .
H4 H 1.08428(17) 0.75849(13) 0.6858(3) 0.0763(7) Uiso 1.000000 R . . .
C29 C 0.49560(18) 0.34668(14) 0.4295(4) 0.0684(6) Uani 1.000000 . . . .
H29 H 0.54831(18) 0.35754(14) 0.4926(4) 0.0821(8) Uiso 1.000000 R . . .
C19 C 0.38921(16) 0.64399(15) 0.0264(4) 0.0729(7) Uani 1.000000 . . . .
H19 H 0.43919(16) 0.64867(15) -0.0156(4) 0.0875(9) Uiso 1.000000 R . . .
C25 C 0.37270(16) 0.36966(15) 0.2143(4) 0.0709(7) Uani 1.000000 . . . .
H25 H 0.34156(16) 0.39659(15) 0.1322(4) 0.0851(8) Uiso 1.000000 R . . .
C23 C 0.30480(16) 0.58892(19) 0.1983(5) 0.0803(9) Uani 1.000000 . . . .
H23 H 0.29711(16) 0.55599(19) 0.2723(5) 0.0964(11) Uiso 1.000000 R . . .
C26 C 0.3412(2) 0.31210(16) 0.2411(5) 0.0851(9) Uani 1.000000 . . . .
H26 H 0.2893(2) 0.30040(16) 0.1756(5) 0.1021(11) Uiso 1.000000 R . . .
C27 C 0.3857(2) 0.27238(17) 0.3628(6) 0.0889(10) Uani 1.000000 . . . .
H27 H 0.3638(2) 0.23401(17) 0.3816(6) 0.1066(12) Uiso 1.000000 R . . .
C28 C 0.4628(2) 0.28919(16) 0.4575(5) 0.0845(8) Uani 1.000000 . . . .
H28 H 0.4932(2) 0.26216(16) 0.5405(5) 0.1013(10) Uiso 1.000000 R . . .
C30 C 0.9995(3) 0.39415(16) 0.0786(4) 0.0740(8) Uani 0.920000 D U P 1
C21 C 0.2512(2) 0.6793(2) 0.0389(6) 0.1047(14) Uani 1.000000 . . . .
H21 H 0.2078(2) 0.7071(2) 0.0049(6) 0.1257(16) Uiso 1.000000 R . . .
C22 C 0.24161(18) 0.6315(2) 0.1502(6) 0.1023(13) Uani 1.000000 . . . .
H22 H 0.19207(18) 0.6274(2) 0.1943(6) 0.1228(16) Uiso 1.000000 R . . .
C20 C 0.3254(2) 0.68663(19) -0.0235(6) 0.0967(11) Uani 1.000000 . . . .
H20 H 0.3326(2) 0.71960(19) -0.0978(6) 0.1160(14) Uiso 1.000000 R . . .
C31 C 1.1644(3) 0.4125(3) 0.1814(5) 0.0956(12) Uani 0.920000 D U P 1
S2 S 1.07164(4) 0.45633(3) 0.12391(8) 0.05580(19) Uani 0.920000 D U P 1
H1 H 0.9659(15) 0.5515(12) 0.308(3) 0.040(6) Uiso 1.000000 . . . .
H30a H 1.0045(15) 0.3685(9) 0.1841(16) 0.1110(12) Uiso 0.84(4) DGR . P 1
H30b H 0.9436(3) 0.40996(16) 0.049(4) 0.1110(12) Uiso 0.84(4) DGR . P 1
H30c H 1.0117(13) 0.3705(9) -0.021(3) 0.1110(12) Uiso 0.84(4) DGR . P 1
H31a H 1.2105(5) 0.4393(3) 0.226(6) 0.1434(19) Uiso 0.84(4) DGR . P 1
H31b H 1.1580(10) 0.3832(13) 0.273(4) 0.1434(19) Uiso 0.84(4) DGR . P 1
H31c H 1.1750(15) 0.3913(16) 0.0757(14) 0.1434(19) Uiso 0.84(4) DGR . P 1
C31a C 1.050(4) 0.3952(15) 0.086(6) 0.112(18) Uiso 0.080000 D . P 2
O1a O 1.0586(18) 0.5068(8) 0.220(4) 0.088(9) Uiso 0.080000 D . P 2
S2a S 1.0819(9) 0.4416(7) 0.2670(19) 0.105(4) Uiso 0.080000 D . P 2
C30a C 1.1928(17) 0.438(2) 0.243(7) 0.11(2) Uiso 0.080000 D . P 2
H30d H 1.1962(17) 0.432(4) 0.118(8) 0.01(2) Uiso 0.16(4) DGR . P 2
H30e H 1.2199(19) 0.476(3) 0.284(13) 0.07(5) Uiso 0.16(4) DGR . P 2
H30f H 1.220(2) 0.405(4) 0.315(13) 1.0(18) Uiso 0.16(4) DGR . P 2
H31d H 0.996(10) 0.409(8) 0.02(2) 1.0(19) Uiso 0.16(4) DGR . P 2
H31e H 1.089(11) 0.397(10) 0.01(2) 1.0(19) Uiso 0.16(4) DGR . P 2
H31f H 1.045(17) 0.354(3) 0.127(7) 0.11(8) Uiso 0.16(4) DGR . P 2


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 C6 1.768(2) . ?
S1 C7 1.764(2) . ?
N1 C12 1.387(2) . ?
N1 C1 1.389(3) . ?
N1 H1 0.81(3) . ?
N2 C15 1.329(3) . ?
N2 C16 1.342(3) . ?
O1 S2 1.4959(15) . ?
C12 C7 1.398(3) . ?
C12 C11 1.392(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.390(3) . ?
C13 C9 1.485(3) . ?
C13 C14 1.398(3) . ?
C13 C17 1.384(3) . ?
C9 C8 1.392(3) . ?
C9 C10 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(3) . ?
C6 C5 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(3) . ?
C10 H10 0.9300 . ?
C15 C18 1.492(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(3) . ?
C16 C24 1.486(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C24 C29 1.374(4) . ?
C24 C25 1.394(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(4) . ?
C18 C19 1.373(4) . ?
C18 C23 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.393(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9300 . ?
C30 S2 1.783(4) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.362(7) . ?
C21 C20 1.382(6) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C31 S2 1.771(3) . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C31a S2a 1.70(2) . ?
C31a H31d 0.9600 . ?
C31a H31e 0.9600 . ?
C31a H31f 0.9600 . ?
O1a S2a 1.495(2) . ?
S2a C30a 1.85(2) . ?
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
C7 S1 C6 100.78(10) . . ?
C1 N1 C12 123.01(17) . . ?
H1 N1 C12 114.1(17) . . ?
H1 N1 C1 114.1(17) . . ?
C16 N2 C15 118.05(18) . . ?
C7 C12 N1 121.48(19) . . ?
C11 C12 N1 120.20(18) . . ?
C11 C12 C7 118.29(18) . . ?
C6 C1 N1 121.52(18) . . ?
C2 C1 N1 120.3(2) . . ?
C2 C1 C6 118.1(2) . . ?
C14 C13 C9 120.9(2) . . ?
C17 C13 C9 121.8(2) . . ?
C17 C13 C14 117.31(18) . . ?
C8 C9 C13 121.05(19) . . ?
C10 C9 C13 120.9(2) . . ?
C10 C9 C8 118.01(18) . . ?
H8 C8 C9 119.35(11) . . ?
C7 C8 C9 121.30(19) . . ?
C7 C8 H8 119.35(13) . . ?
C1 C6 S1 119.95(16) . . ?
C5 C6 S1 119.39(18) . . ?
C5 C6 C1 120.6(2) . . ?
C12 C7 S1 120.34(15) . . ?
C8 C7 S1 119.20(16) . . ?
C8 C7 C12 120.4(2) . . ?
H11 C11 C12 119.49(11) . . ?
C10 C11 C12 121.02(19) . . ?
C10 C11 H11 119.49(13) . . ?
H14 C14 C13 120.54(13) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.54(15) . . ?
C11 C10 C9 120.9(2) . . ?
H10 C10 C9 119.55(12) . . ?
H10 C10 C11 119.55(13) . . ?
C14 C15 N2 123.2(2) . . ?
C18 C15 N2 116.44(19) . . ?
C18 C15 C14 120.3(2) . . ?
H17 C17 C13 119.91(12) . . ?
C16 C17 C13 120.2(2) . . ?
C16 C17 H17 119.91(14) . . ?
C17 C16 N2 122.3(2) . . ?
C24 C16 N2 115.89(19) . . ?
C24 C16 C17 121.8(2) . . ?
H2 C2 C1 119.71(14) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.71(14) . . ?
C29 C24 C16 122.8(2) . . ?
C25 C24 C16 118.7(3) . . ?
C25 C24 C29 118.5(3) . . ?
H5 C5 C6 119.74(14) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.74(15) . . ?
C19 C18 C15 122.1(2) . . ?
C23 C18 C15 119.2(3) . . ?
C23 C18 C19 118.7(3) . . ?
H3 C3 C2 119.65(14) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.65(14) . . ?
C3 C4 C5 119.4(2) . . ?
H4 C4 C5 120.30(15) . . ?
H4 C4 C3 120.30(14) . . ?
H29 C29 C24 119.67(15) . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29 119.7(2) . . ?
H19 C19 C18 119.41(14) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4(2) . . ?
H25 C25 C24 119.81(18) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8(2) . . ?
H23 C23 C18 119.9(2) . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9(3) . . ?
H26 C26 C25 119.8(2) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.76(18) . . ?
H27 C27 C26 120.07(18) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1(2) . . ?
C27 C28 C29 120.1(3) . . ?
H28 C28 C29 120.0(2) . . ?
H28 C28 C27 120.0(2) . . ?
H30a C30 S2 109.5 . . ?
H30b C30 S2 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 S2 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C22 C21 H21 119.93(19) . . ?
C20 C21 H21 119.9(3) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C23 120.6(3) . . ?
H22 C22 C23 119.7(3) . . ?
H22 C22 C21 119.68(19) . . ?
C21 C20 C19 119.1(4) . . ?
H20 C20 C19 120.4(2) . . ?
H20 C20 C21 120.4(3) . . ?
H31a C31 S2 109.5 . . ?
H31b C31 S2 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 S2 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C30 S2 O1 104.07(15) . . ?
C31 S2 O1 107.21(16) . . ?
C31 S2 C30 97.9(2) . . ?
H31d C31a S2a 109.5 . . ?
H31e C31a S2a 109.5 . . ?
H31e C31a H31d 109.5 . . ?
H31f C31a S2a 109.5 . . ?
H31f C31a H31d 109.5 . . ?
H31f C31a H31e 109.5 . . ?
O1a S2a C31a 110.6(13) . . ?
C30a S2a C31a 94(2) . . ?
C30a S2a O1a 103.0(11) . . ?
H30d C30a S2a 109.5 . . ?
H30e C30a S2a 109.5 . . ?
H30e C30a H30d 109.5 . . ?
H30f C30a S2a 109.5 . . ?
H30f C30a H30d 109.5 . . ?
H30f C30a H30e 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.81(3) 2.07(3) 2.874(3) 173(2) .

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 C6 C1 N1 -5.61(19) . . . . ?
S1 C6 C1 C2 173.16(16) . . . . ?
S1 C6 C5 C4 -173.32(18) . . . . ?
S1 C7 C12 N1 3.08(19) . . . . ?
S1 C7 C12 C11 -174.71(16) . . . . ?
S1 C7 C8 C9 173.27(15) . . . . ?
N1 C12 C7 C8 179.80(18) . . . . ?
N1 C12 C11 C10 -177.22(19) . . . . ?
N1 C1 C6 C5 177.6(2) . . . . ?
N1 C1 C2 C3 180.0(2) . . . . ?
N2 C15 C14 C13 -1.6(2) . . . . ?
N2 C15 C18 C19 -151.5(2) . . . . ?
N2 C15 C18 C23 28.5(3) . . . . ?
N2 C16 C17 C13 -1.6(2) . . . . ?
N2 C16 C24 C29 -152.5(2) . . . . ?
N2 C16 C24 C25 26.6(2) . . . . ?
C12 C7 C8 C9 -3.5(2) . . . . ?
C12 C11 C10 C9 -1.8(2) . . . . ?
C1 C6 C5 C4 3.5(2) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C13 C9 C8 C7 -176.55(19) . . . . ?
C13 C9 C10 C11 179.2(2) . . . . ?
C13 C14 C15 C18 177.59(19) . . . . ?
C13 C17 C16 C24 176.96(19) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C14 C15 C18 C19 29.2(3) . . . . ?
C14 C15 C18 C23 -150.7(2) . . . . ?
C15 C18 C19 C20 179.9(3) . . . . ?
C15 C18 C23 C22 179.6(3) . . . . ?
C17 C16 C24 C29 28.9(3) . . . . ?
C17 C16 C24 C25 -152.1(2) . . . . ?
C16 C24 C29 C28 177.8(3) . . . . ?
C16 C24 C25 C26 -178.8(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C24 C29 C28 C27 1.1(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C23 C22 C21 1.3(4) . . . . ?
C29 C28 C27 C26 0.1(4) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C23 C22 C21 C20 -1.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
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
O1 C30 1 4
O1 C30 1 16
O1 C31 1 5
O1 C31 1 17
O1 S2 1 7
O1 S2 1 1
C30 C31 1 18
C30 C31 1 6
C30 S2 1 2
C30 S2 1 8
C30 H30a 1 9
C30 H30b 1 10
C30 H30c 1 11
C31 S2 1 12
C31 S2 1 3
C31 H31a 1 13
C31 H31b 1 14
C31 H31c 1 15
S2 O1 1 31
S2 H30a 1 19
S2 H30b 1 20
S2 H30c 1 21
S2 H31a 1 22
S2 H31b 1 23
S2 H31c 1 24
H30a H30b 1 25
H30a H30c 1 26
H30b H30c 1 27
H31a H31b 1 28
H31a H31c 1 29
H31b H31c 1 30
C31a S2a 1 12
C31a H31d 1 13
C31a H31e 1 14
C31a H31f 1 15
O1a C31a 1 17
O1a C31a 1 32
O1a S2a 1 7
O1a C30a 1 16
S2a O1a 1 31
S2a H30d 1 19
S2a H30e 1 20
S2a H30f 1 21
S2a H31d 1 22
S2a H31e 1 23
S2a H31f 1 24
C30a C31a 1 18
C30a O1a 1 32
C30a S2a 1 8
C30a H30d 1 9
C30a H30e 1 10
C30a H30f 1 11
H30d H30e 1 25
H30d H30f 1 26
H30e H30f 1 27
H31d H31e 1 28
H31d H31f 1 29
H31e H31f 1 30

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 1.4959 0.0000 0.0000
2 0.0200 1.7835 0.0000 0.0000
3 0.0200 1.7709 0.0000 0.0000
4 0.0400 2.5915 0.0000 0.0000
5 0.0400 2.6347 0.0000 0.0000
6 0.0400 2.6806 0.0000 0.0000
7 0.0200 1.4956 0.0002 0.0002
8 0.0200 1.8154 0.0319 0.0319
9 0.0200 0.9600 0.0000 0.0000
10 0.0200 0.9600 0.0000 0.0000
11 0.0200 0.9600 0.0000 0.0000
12 0.0200 1.7334 0.0375 0.0375
13 0.0200 0.9600 0.0000 0.0000
14 0.0200 0.9600 0.0000 0.0000
15 0.0200 0.9600 0.0000 0.0000
16 0.0400 2.6085 0.0169 0.0169
17 0.0400 2.6303 0.0043 0.0043
18 0.0400 2.6326 0.0480 0.0480
19 0.0400 2.3193 0.0294 0.0294
20 0.0400 2.3193 0.0294 0.0294
21 0.0400 2.3193 0.0294 0.0294
22 0.0400 2.2441 0.0343 0.0343
23 0.0400 2.2441 0.0343 0.0343
24 0.0400 2.2441 0.0343 0.0343
25 0.0400 1.5677 0.0000 0.0000
26 0.0400 1.5677 0.0000 0.0000
27 0.0400 1.5677 0.0000 0.0000
28 0.0400 1.5677 0.0000 0.0000
29 0.0400 1.5677 0.0000 0.0000
30 0.0400 1.5677 0.0000 0.0000
31 0.0010 1.4956 0.0002 0.0002
32 0.0010 2.6257 0.0003 0.0003

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
O1 C30 0.004000 0.002918 0.021199 0.000402
O1 C30 0.004000 0.002918 0.021199 0.000402
O1 C31 0.004000 0.000174 -0.027653 -0.003213
O1 C31 0.004000 0.000174 -0.027653 -0.003213
O1 S2 0.004000 -0.005486 -0.014007 0.004012
O1 S2 0.004000 -0.005486 -0.014007 0.004012
C30 C31 0.004000 0.063176 -0.025056 0.000914
C30 C31 0.004000 0.063176 -0.025056 0.000914
C30 S2 0.004000 0.012738 -0.008735 0.002656
C30 S2 0.004000 0.012738 -0.008735 0.002656
C31 S2 0.004000 -0.003355 -0.008829 0.002151
C31 S2 0.004000 -0.003355 -0.008829 0.002151

####################################################################### 
# 
# 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_PhMePz
_database_code_depnum_ccdc_archive 'CCDC 2248258'
loop_
_audit_author_name
_audit_author_address
'ANIRBAN karmakar'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.03.04 svn.rcfa02c63 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C30 H22 N2 S'
_chemical_formula_sum            'C30 H22 N2 S'
_chemical_formula_weight         442.588
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 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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                   7.5356(8)
_cell_length_b                   9.0697(7)
_cell_length_c                   16.4415(12)
_cell_angle_alpha                85.207(6)
_cell_angle_beta                 84.755(7)
_cell_angle_gamma                84.765(7)
_cell_volume                     1111.12(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1613
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.7800
_cell_measurement_theta_min      2.7090
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       Plate
_exptl_crystal_F_000             465.972
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.083
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.9823
_diffrn_reflns_Laue_measured_fraction_max 0.9823
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6325
_diffrn_reflns_point_group_measured_fraction_full 0.9823
_diffrn_reflns_point_group_measured_fraction_max 0.9823
_diffrn_reflns_theta_full        66.9800
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.91
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9823
_diffrn_measured_fraction_theta_max 0.9823
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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              19
_reflns_limit_l_min              0
_reflns_number_gt                2693
_reflns_number_total             3877
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_refine_diff_density_max         0.3404
_refine_diff_density_min         -0.4545
_refine_diff_density_rms         0.0658
_refine_ls_d_res_high            0.8376
_refine_ls_d_res_low             9.0059
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.0032
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.2042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1314
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C17(H17), C10(H10), C11(H11), C2(H2), C5(H5), C19(H19),
 C23(H23), C25(H25), C29(H29), C3(H3), C4(H4), C20(H20), C22(H22), C21(H21),
 C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c)
;
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
S1 S 0.63690(10) 0.13852(7) 0.51293(4) 0.0523(2) Uani 1.000000 .
N1 N 0.7561(3) 0.3645(2) 0.38151(12) 0.0422(5) Uani 1.000000 .
N2 N 0.6823(3) 0.6606(2) 0.86194(13) 0.0464(5) Uani 1.000000 .
C12 C 0.7433(3) 0.4140(2) 0.46090(14) 0.0387(5) Uani 1.000000 .
C16 C 0.6229(3) 0.7502(3) 0.79885(15) 0.0426(6) Uani 1.000000 .
C9 C 0.7098(3) 0.5085(3) 0.62098(14) 0.0410(5) Uani 1.000000 .
C1 C 0.8295(3) 0.2185(3) 0.36883(15) 0.0415(5) Uani 1.000000 .
C8 C 0.6824(3) 0.3634(3) 0.60720(15) 0.0425(6) Uani 1.000000 .
H8 H 0.6549(3) 0.2965(3) 0.65157(15) 0.0510(7) Uiso 1.000000 R
C15 C 0.7459(3) 0.5210(3) 0.84761(15) 0.0443(6) Uani 1.000000 .
C18 C 0.5547(3) 0.9042(3) 0.81739(15) 0.0436(6) Uani 1.000000 .
C14 C 0.7507(3) 0.4672(3) 0.77093(15) 0.0449(6) Uani 1.000000 .
H14 H 0.7913(3) 0.3688(3) 0.76375(15) 0.0539(7) Uiso 1.000000 R
C13 C 0.6952(3) 0.5596(3) 0.70479(15) 0.0422(6) Uani 1.000000 .
C7 C 0.6953(3) 0.3166(3) 0.52849(15) 0.0403(5) Uani 1.000000 .
C17 C 0.6292(3) 0.7042(3) 0.72028(15) 0.0449(6) Uani 1.000000 .
H17 H 0.5896(3) 0.7698(3) 0.67790(15) 0.0539(7) Uiso 1.000000 R
C24 C 0.8105(4) 0.4250(3) 0.91874(16) 0.0474(6) Uani 1.000000 .
C10 C 0.7565(4) 0.6039(3) 0.55386(15) 0.0479(6) Uani 1.000000 .
H10 H 0.7756(4) 0.7014(3) 0.56169(15) 0.0575(7) Uiso 1.000000 R
C6 C 0.7885(3) 0.1036(3) 0.42770(15) 0.0441(6) Uani 1.000000 .
C11 C 0.7753(4) 0.5570(3) 0.47530(16) 0.0478(6) Uani 1.000000 .
H11 H 0.8100(4) 0.6227(3) 0.43148(16) 0.0574(7) Uiso 1.000000 R
C2 C 0.9409(4) 0.1845(3) 0.29960(17) 0.0509(6) Uani 1.000000 .
H2 H 0.9714(4) 0.2599(3) 0.26036(17) 0.0611(8) Uiso 1.000000 R
C30 C 0.7686(4) 0.4758(3) 0.31263(15) 0.0524(7) Uani 1.000000 .
H30a H 0.6854(18) 0.5598(9) 0.3235(5) 0.0786(10) Uiso 1.000000 GR
H30b H 0.8879(8) 0.5068(15) 0.3049(7) 0.0786(10) Uiso 1.000000 GR
H30c H 0.741(2) 0.4341(7) 0.2640(3) 0.0786(10) Uiso 1.000000 GR
C5 C 0.8612(4) -0.0403(3) 0.41663(18) 0.0571(7) Uani 1.000000 .
H5 H 0.8376(4) -0.1160(3) 0.45686(18) 0.0685(9) Uiso 1.000000 R
C19 C 0.6042(4) 0.9645(3) 0.88620(17) 0.0551(7) Uani 1.000000 .
H19 H 0.6769(4) 0.9068(3) 0.92145(17) 0.0662(8) Uiso 1.000000 R
C23 C 0.4444(4) 0.9930(3) 0.76697(18) 0.0577(7) Uani 1.000000 .
H23 H 0.4085(4) 0.9552(3) 0.72081(18) 0.0692(9) Uiso 1.000000 R
C25 C 0.9355(4) 0.3047(3) 0.90807(18) 0.0599(7) Uani 1.000000 .
H25 H 0.9847(4) 0.2857(3) 0.85563(18) 0.0719(9) Uiso 1.000000 R
C29 C 0.7415(4) 0.4514(3) 0.99751(17) 0.0610(8) Uani 1.000000 .
H29 H 0.6605(4) 0.5334(3) 1.00636(17) 0.0732(9) Uiso 1.000000 R
C3 C 1.0068(4) 0.0394(3) 0.28849(19) 0.0613(8) Uani 1.000000 .
H3 H 1.0781(4) 0.0176(3) 0.24110(19) 0.0735(9) Uiso 1.000000 R
C4 C 0.9676(4) -0.0721(3) 0.34684(19) 0.0628(8) Uani 1.000000 .
H4 H 1.0129(4) -0.1693(3) 0.33927(19) 0.0753(9) Uiso 1.000000 R
C20 C 0.5467(4) 1.1090(3) 0.90297(19) 0.0628(8) Uani 1.000000 .
H20 H 0.5822(4) 1.1480(3) 0.94888(19) 0.0754(9) Uiso 1.000000 R
C22 C 0.3872(5) 1.1367(3) 0.7843(2) 0.0670(8) Uani 1.000000 .
H22 H 0.3136(5) 1.1949(3) 0.7496(2) 0.0804(10) Uiso 1.000000 R
C21 C 0.4382(5) 1.1945(3) 0.8524(2) 0.0666(8) Uani 1.000000 .
H21 H 0.3990(5) 1.2913(3) 0.8639(2) 0.0799(10) Uiso 1.000000 R
C26 C 0.9882(5) 0.2125(4) 0.9745(2) 0.0711(9) Uani 1.000000 .
H26 H 1.0737(5) 0.1332(4) 0.9666(2) 0.0853(11) Uiso 1.000000 R
C27 C 0.9147(5) 0.2376(4) 1.0516(2) 0.0759(10) Uani 1.000000 .
H27 H 0.9478(5) 0.1741(4) 1.0961(2) 0.0910(12) Uiso 1.000000 R
C28 C 0.7924(5) 0.3562(4) 1.06347(19) 0.0759(10) Uani 1.000000 .
H28 H 0.7428(5) 0.3733(4) 1.11609(19) 0.0911(12) 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 C7 1.757(2) . ?
S1 C6 1.756(3) . ?
N1 C12 1.408(3) . ?
N1 C1 1.412(3) . ?
N1 C30 1.455(3) . ?
N2 C16 1.347(3) . ?
N2 C15 1.344(3) . ?
C12 C7 1.403(3) . ?
C12 C11 1.384(3) . ?
C16 C18 1.490(3) . ?
C16 C17 1.385(3) . ?
C9 C8 1.391(3) . ?
C9 C13 1.482(3) . ?
C9 C10 1.384(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.390(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.388(3) . ?
C15 C14 1.386(3) . ?
C15 C24 1.490(3) . ?
C18 C19 1.391(4) . ?
C18 C23 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(3) . ?
C13 C17 1.395(3) . ?
C17 H17 0.9300 . ?
C24 C25 1.387(4) . ?
C24 C29 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C6 C5 1.389(4) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(5) . ?
C28 H28 0.9300 . ?

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
C6 S1 C7 98.15(12) . . ?
C1 N1 C12 119.24(18) . . ?
C30 N1 C12 117.61(19) . . ?
C30 N1 C1 117.9(2) . . ?
C15 N2 C16 118.1(2) . . ?
C7 C12 N1 119.5(2) . . ?
C11 C12 N1 122.4(2) . . ?
C11 C12 C7 118.1(2) . . ?
C18 C16 N2 116.3(2) . . ?
C17 C16 N2 122.3(2) . . ?
C17 C16 C18 121.4(2) . . ?
C13 C9 C8 121.6(2) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 C13 120.5(2) . . ?
C6 C1 N1 119.0(2) . . ?
C2 C1 N1 122.4(2) . . ?
C2 C1 C6 118.6(2) . . ?
H8 C8 C9 119.38(14) . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.38(14) . . ?
C14 C15 N2 122.2(2) . . ?
C24 C15 N2 116.7(2) . . ?
C24 C15 C14 121.1(2) . . ?
C19 C18 C16 120.2(2) . . ?
C23 C18 C16 122.1(2) . . ?
C23 C18 C19 117.8(2) . . ?
H14 C14 C15 119.88(14) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.88(14) . . ?
C14 C13 C9 121.6(2) . . ?
C17 C13 C9 121.3(2) . . ?
C17 C13 C14 117.0(2) . . ?
C12 C7 S1 119.78(18) . . ?
C8 C7 S1 119.76(18) . . ?
C8 C7 C12 120.3(2) . . ?
C13 C17 C16 120.0(2) . . ?
H17 C17 C16 120.02(14) . . ?
H17 C17 C13 120.02(14) . . ?
C25 C24 C15 121.5(2) . . ?
C29 C24 C15 120.2(2) . . ?
C29 C24 C25 118.3(2) . . ?
H10 C10 C9 119.35(14) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.35(14) . . ?
C1 C6 S1 120.39(19) . . ?
C5 C6 S1 119.8(2) . . ?
C5 C6 C1 119.8(2) . . ?
C10 C11 C12 121.1(2) . . ?
H11 C11 C12 119.46(15) . . ?
H11 C11 C10 119.46(14) . . ?
H2 C2 C1 119.68(15) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.68(18) . . ?
H30a C30 N1 109.5 . . ?
H30b C30 N1 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 N1 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H5 C5 C6 119.67(17) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.67(17) . . ?
H19 C19 C18 119.52(15) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.52(18) . . ?
H23 C23 C18 119.54(15) . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.54(18) . . ?
H25 C25 C24 119.59(16) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6(2) . . ?
H29 C29 C24 119.84(16) . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.8(2) . . ?
H3 C3 C2 119.82(18) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.82(17) . . ?
C3 C4 C5 119.9(3) . . ?
H4 C4 C5 120.03(17) . . ?
H4 C4 C3 120.03(17) . . ?
H20 C20 C19 119.88(18) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.88(17) . . ?
H22 C22 C23 119.77(18) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.77(17) . . ?
C22 C21 C20 119.6(3) . . ?
H21 C21 C20 120.18(17) . . ?
H21 C21 C22 120.18(17) . . ?
H26 C26 C25 119.9(2) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.94(19) . . ?
H27 C27 C26 120.05(19) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.05(19) . . ?
C27 C28 C29 120.5(3) . . ?
H28 C28 C29 119.7(2) . . ?
H28 C28 C27 119.75(19) . . ?

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 C7 C12 N1 -4.4(2) . . . . ?
S1 C7 C12 C11 175.2(2) . . . . ?
S1 C7 C8 C9 -173.35(19) . . . . ?
S1 C6 C1 N1 3.9(2) . . . . ?
S1 C6 C1 C2 -175.8(2) . . . . ?
S1 C6 C5 C4 174.2(2) . . . . ?
N1 C12 C7 C8 179.8(2) . . . . ?
N1 C12 C11 C10 178.1(2) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
N2 C16 C18 C19 20.4(3) . . . . ?
N2 C16 C18 C23 -160.9(2) . . . . ?
N2 C16 C17 C13 1.5(3) . . . . ?
N2 C15 C14 C13 2.5(3) . . . . ?
N2 C15 C24 C25 -155.5(3) . . . . ?
N2 C15 C24 C29 26.7(3) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C12 C11 C10 C9 1.8(3) . . . . ?
C16 C18 C19 C20 177.9(3) . . . . ?
C16 C18 C23 C22 -178.2(3) . . . . ?
C16 C17 C13 C9 -177.8(2) . . . . ?
C16 C17 C13 C14 0.6(3) . . . . ?
C9 C13 C14 C15 175.9(2) . . . . ?
C1 C6 C5 C4 -2.6(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C15 C14 C13 C17 -2.5(3) . . . . ?
C15 C24 C25 C26 -177.0(3) . . . . ?
C15 C24 C29 C28 175.6(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C18 C23 C22 C21 -0.3(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C24 C29 C28 C27 1.7(4) . . . . ?
C6 C5 C4 C3 1.8(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_TolPz
_database_code_depnum_ccdc_archive 'CCDC 2248257'
loop_
_audit_author_name
_audit_author_address
'ANIRBAN karmakar'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.03.04 svn.rcfa02c63 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C31 H24 N2 S, C2 H6 O S'
_chemical_formula_sum            'C33 H30 N2 O S2'
_chemical_formula_weight         534.751
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 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   5.8344(2)
_cell_length_b                   18.1183(6)
_cell_length_c                   26.5642(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.910(2)
_cell_angle_gamma                90
_cell_volume                     2797.78(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.7270
_cell_measurement_theta_min      4.1260
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1133.762
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.9839
_diffrn_reflns_Laue_measured_fraction_max 0.9839
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8917
_diffrn_reflns_point_group_measured_fraction_full 0.9839
_diffrn_reflns_point_group_measured_fraction_max 0.9839
_diffrn_reflns_theta_full        66.9537
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         4.14
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_measured_fraction_theta_max 0.9839
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -5
_reflns_number_gt                3952
_reflns_number_total             4888
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_refine_diff_density_max         0.3148
_refine_diff_density_min         -0.3996
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.8378
_refine_ls_d_res_low             10.6864
_refine_ls_extinction_coef       0.00042(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0559
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.0502
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1322
_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
 H11-N11
 0.7 with sigma of 0.02
 S1-C1 \\sim S1a-C1a
 with sigma of 0.02
 S1-O35 \\sim S1a-O35a
 with sigma of 0.02
 S1-C36 \\sim S1a-C36a
 with sigma of 0.02
 C1-O35 \\sim C1a-O35a
 with sigma of 0.04
 C1-C36 \\sim C1a-C36a
 with sigma of 0.04
 O35-C36 \\sim O35a-C36a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S1, C1, O35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36a, S1a, C1a, O35a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(S1a)=Sof(C1a)=Sof(O35a)=Sof(C36a)=Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=Sof(H36d)=
 Sof(H36e)=Sof(H36f)=1-FVAR(1)
 Sof(S1)=Sof(C1)=Sof(O35)=Sof(C36)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(H36a)=
 Sof(H36b)=Sof(H36c)=Sof(H35)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C2(H2), C17(H17), C14(H14), C22(H22), C13(H13), C33(H33), C23(H23),
 C26(H26), C29(H29), C25(H25), C6(H6), C32(H32), C30(H30), C9(H9), C7(H7),
 C8(H8)
5.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C34(H34a,H34b,H34c), C1(H1a,H1b,H1c), C36(H36a,H36b,
 H36c), C1a(H1aa,H1ab,H1ac), C36a(H36d,H36e,H36f)
;
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
S4 S 0.86725(11) 0.22469(4) 1.14984(2) 0.0642(2) Uani 1.000000 . . . .
N15 N 0.2799(3) 0.21036(9) 0.88012(6) 0.0429(4) Uani 1.000000 . . . .
N11 N 1.2906(3) 0.30757(14) 1.11987(7) 0.0630(6) Uani 1.000000 D . . .
H11 H 1.385(4) 0.3303(16) 1.1111(11) 0.0757(7) Uiso 1.000000 DR . . .
C16 C 0.3226(3) 0.16341(11) 0.91878(7) 0.0416(4) Uani 1.000000 . . . .
C18 C 0.6263(3) 0.23999(11) 0.95723(7) 0.0429(4) Uani 1.000000 . . . .
C21 C 0.1737(3) 0.09662(11) 0.91827(7) 0.0431(4) Uani 1.000000 . . . .
C28 C 0.3516(3) 0.32182(11) 0.83517(7) 0.0445(4) Uani 1.000000 . . . .
C4 C 0.8016(3) 0.25700(11) 0.99932(7) 0.0436(4) Uani 1.000000 . . . .
C19 C 0.5824(3) 0.28807(11) 0.91655(7) 0.0445(4) Uani 1.000000 . . . .
H19 H 0.6690(3) 0.33091(11) 0.91454(7) 0.0534(5) Uiso 1.000000 R . . .
C20 C 0.4087(3) 0.27177(11) 0.87896(7) 0.0423(4) Uani 1.000000 . . . .
C2 C 0.7610(3) 0.24035(11) 1.04894(7) 0.0452(4) Uani 1.000000 . . . .
H2 H 0.6226(3) 0.21818(11) 1.05527(7) 0.0543(5) Uiso 1.000000 R . . .
C17 C 0.4929(3) 0.17654(11) 0.95755(7) 0.0451(4) Uani 1.000000 . . . .
H17 H 0.5177(3) 0.14274(11) 0.98380(7) 0.0541(5) Uiso 1.000000 R . . .
C3 C 0.9206(3) 0.25582(11) 1.08911(7) 0.0457(4) Uani 1.000000 . . . .
C12 C 1.1267(3) 0.29110(12) 1.08043(8) 0.0474(5) Uani 1.000000 . . . .
C14 C 1.0088(3) 0.29051(12) 0.99110(8) 0.0483(5) Uani 1.000000 . . . .
H14 H 1.0414(3) 0.30163(12) 0.95828(8) 0.0579(6) Uiso 1.000000 R . . .
C24 C -0.1156(4) -0.02812(12) 0.91692(8) 0.0512(5) Uani 1.000000 . . . .
C22 C -0.0435(4) 0.09768(12) 0.89232(8) 0.0505(5) Uani 1.000000 . . . .
H22 H -0.0949(4) 0.14006(12) 0.87513(8) 0.0606(6) Uiso 1.000000 R . . .
C5 C 1.0465(4) 0.28490(12) 1.18786(8) 0.0507(5) Uani 1.000000 . . . .
C13 C 1.1674(3) 0.30756(13) 1.03098(8) 0.0501(5) Uani 1.000000 . . . .
H13 H 1.3044(3) 0.33057(13) 1.02456(8) 0.0601(6) Uiso 1.000000 R . . .
C10 C 1.2406(3) 0.31683(13) 1.16982(8) 0.0525(5) Uani 1.000000 . . . .
C33 C 0.1382(4) 0.31789(13) 0.80813(8) 0.0532(5) Uani 1.000000 . . . .
H33 H 0.0289(4) 0.28472(13) 0.81798(8) 0.0638(6) Uiso 1.000000 R . . .
C23 C -0.1840(4) 0.03585(13) 0.89191(9) 0.0548(5) Uani 1.000000 . . . .
H23 H -0.3286(4) 0.03764(13) 0.87423(9) 0.0658(6) Uiso 1.000000 R . . .
C26 C 0.2419(4) 0.03237(13) 0.94359(9) 0.0564(5) Uani 1.000000 . . . .
H26 H 0.3858(4) 0.03038(13) 0.96152(9) 0.0677(7) Uiso 1.000000 R . . .
C29 C 0.5090(4) 0.37234(14) 0.81918(9) 0.0577(5) Uani 1.000000 . . . .
H29 H 0.6534(4) 0.37623(14) 0.83674(9) 0.0692(7) Uiso 1.000000 R . . .
C25 C 0.1003(4) -0.02871(13) 0.94271(10) 0.0603(6) Uani 1.000000 . . . .
H25 H 0.1513(4) -0.07118(13) 0.95985(10) 0.0723(7) Uiso 1.000000 R . . .
C6 C 0.9968(4) 0.29712(15) 1.23701(9) 0.0631(6) Uani 1.000000 . . . .
H6 H 0.8634(4) 0.27740(15) 1.24835(9) 0.0758(7) Uiso 1.000000 R . . .
C32 C 0.0859(4) 0.36284(14) 0.76658(9) 0.0624(6) Uani 1.000000 . . . .
H32 H -0.0582(4) 0.35909(14) 0.74889(9) 0.0749(7) Uiso 1.000000 R . . .
C31 C 0.2425(5) 0.41307(14) 0.75078(9) 0.0633(6) Uani 1.000000 . . . .
C30 C 0.4548(5) 0.41697(15) 0.77763(10) 0.0666(6) Uani 1.000000 . . . .
H30 H 0.5637(5) 0.45019(15) 0.76765(10) 0.0799(8) Uiso 1.000000 R . . .
C9 C 1.3856(4) 0.35804(17) 1.20287(9) 0.0714(7) Uani 1.000000 . . . .
H9 H 1.5164(4) 0.37948(17) 1.19145(9) 0.0856(9) Uiso 1.000000 R . . .
C27 C -0.2695(4) -0.09503(14) 0.91655(12) 0.0694(7) Uani 1.000000 . . . .
H27a H -0.254(3) -0.1231(6) 0.8864(4) 0.1041(10) Uiso 1.000000 GR . . .
H27b H -0.226(2) -0.1251(6) 0.9456(4) 0.1041(10) Uiso 1.000000 GR . . .
H27c H -0.4264(6) -0.07953(14) 0.9175(8) 0.1041(10) Uiso 1.000000 GR . . .
C7 C 1.1428(5) 0.33824(17) 1.26947(9) 0.0744(7) Uani 1.000000 . . . .
H7 H 1.1090(5) 0.34601(17) 1.30264(9) 0.0892(9) Uiso 1.000000 R . . .
C8 C 1.3392(5) 0.36774(18) 1.25227(10) 0.0793(8) Uani 1.000000 . . . .
H8 H 1.4410(5) 0.39434(18) 1.27421(10) 0.0952(10) Uiso 1.000000 R . . .
C34 C 0.1827(7) 0.46232(19) 0.70535(12) 0.0953(10) Uani 1.000000 . . . .
H34a H 0.049(3) 0.4434(9) 0.6862(6) 0.1429(16) Uiso 1.000000 GR . . .
H34b H 0.152(5) 0.5114(4) 0.71661(13) 0.1429(16) Uiso 1.000000 GR . . .
H34c H 0.309(2) 0.4633(12) 0.6845(6) 0.1429(16) Uiso 1.000000 GR . . .
S1 S 1.7828(3) 0.45237(6) 1.07714(6) 0.0935(6) Uani 0.633(3) D U P 1
C1 C 1.7900(18) 0.5433(4) 1.0517(3) 0.145(3) Uani 0.633(3) D U P 1
O35 O 1.5544(17) 0.4359(5) 1.0843(5) 0.119(2) Uani 0.633(3) D U P 1
C36 C 1.916(2) 0.4757(5) 1.1386(5) 0.106(3) Uani 0.633(3) D U P 1
S1a S 1.6746(5) 0.50939(17) 1.08311(14) 0.1152(13) Uani 0.367(3) D U P 2
C1a C 1.919(4) 0.4775(18) 1.1236(10) 0.157(11) Uani 0.367(3) D U P 2
O35a O 1.485(3) 0.4580(12) 1.0899(9) 0.143(7) Uani 0.367(3) D U P 2
C36a C 1.814(3) 0.4831(13) 1.0290(6) 0.170(6) Uani 0.367(3) D U P 2
H1a H 1.727(12) 0.5427(9) 1.0171(9) 0.218(5) Uiso 0.633(3) GR . P 1
H1b H 1.701(11) 0.5757(9) 1.0709(18) 0.218(5) Uiso 0.633(3) GR . P 1
H1c H 1.946(2) 0.5603(16) 1.053(3) 0.218(5) Uiso 0.633(3) GR . P 1
H36a H 2.074(3) 0.489(3) 1.1359(6) 0.159(5) Uiso 0.633(3) GR . P 1
H36b H 1.837(6) 0.517(2) 1.1519(10) 0.159(5) Uiso 0.633(3) GR . P 1
H36c H 1.908(9) 0.4341(12) 1.1607(8) 0.159(5) Uiso 0.633(3) GR . P 1
H1aa H 1.923(17) 0.503(7) 1.155(3) 0.235(16) Uiso 0.367(3) GR . P 2
H1ab H 1.905(15) 0.425(2) 1.129(5) 0.235(16) Uiso 0.367(3) GR . P 2
H1ac H 2.058(5) 0.487(9) 1.108(3) 0.235(16) Uiso 0.367(3) GR . P 2
H36d H 1.950(15) 0.512(6) 1.027(3) 0.256(10) Uiso 0.367(3) GR . P 2
H36e H 1.85(3) 0.432(3) 1.031(3) 0.256(10) Uiso 0.367(3) GR . P 2
H36f H 1.711(10) 0.491(9) 0.9992(8) 0.256(10) Uiso 0.367(3) GR . P 2


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
S4 C3 1.762(2) . ?
S4 C5 1.767(2) . ?
N15 C16 1.340(2) . ?
N15 C20 1.344(3) . ?
N11 H11 0.741(17) . ?
N11 C12 1.389(3) . ?
N11 C10 1.393(3) . ?
C16 C21 1.489(3) . ?
C16 C17 1.389(3) . ?
C18 C4 1.482(3) . ?
C18 C19 1.394(3) . ?
C18 C17 1.389(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.386(3) . ?
C28 C20 1.490(3) . ?
C28 C33 1.385(3) . ?
C28 C29 1.389(3) . ?
C4 C2 1.392(3) . ?
C4 C14 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C17 H17 0.9300 . ?
C3 C12 1.398(3) . ?
C12 C13 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(3) . ?
C24 C23 1.378(3) . ?
C24 C25 1.381(3) . ?
C24 C27 1.508(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C5 C10 1.393(3) . ?
C5 C6 1.379(3) . ?
C13 H13 0.9300 . ?
C10 C9 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(3) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.378(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(4) . ?
C31 C30 1.377(4) . ?
C31 C34 1.517(3) . ?
C30 H30 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.374(4) . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9300 . ?
C34 H34a 0.9600 . ?
C34 H34b 0.9600 . ?
C34 H34c 0.9600 . ?
S1 C1 1.782(6) . ?
S1 O35 1.394(9) . ?
S1 C36 1.796(12) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
S1a C1a 1.80(2) . ?
S1a O35a 1.470(18) . ?
S1a C36a 1.774(13) . ?
C1a H1aa 0.9600 . ?
C1a H1ab 0.9600 . ?
C1a H1ac 0.9600 . ?
C36a H36d 0.9600 . ?
C36a H36e 0.9600 . ?
C36a H36f 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
C5 S4 C3 100.57(10) . . ?
C20 N15 C16 118.37(16) . . ?
C12 N11 H11 111(2) . . ?
C10 N11 H11 117(3) . . ?
C10 N11 C12 123.89(17) . . ?
C21 C16 N15 116.01(16) . . ?
C17 C16 N15 122.26(18) . . ?
C17 C16 C21 121.72(17) . . ?
C19 C18 C4 121.58(18) . . ?
C17 C18 C4 121.23(18) . . ?
C17 C18 C19 117.15(17) . . ?
C22 C21 C16 119.99(18) . . ?
C26 C21 C16 122.34(17) . . ?
C26 C21 C22 117.66(19) . . ?
C33 C28 C20 120.32(18) . . ?
C29 C28 C20 122.04(18) . . ?
C29 C28 C33 117.62(19) . . ?
C2 C4 C18 120.46(17) . . ?
C14 C4 C18 121.80(18) . . ?
C14 C4 C2 117.73(17) . . ?
H19 C19 C18 120.09(11) . . ?
C20 C19 C18 119.82(18) . . ?
C20 C19 H19 120.09(12) . . ?
C28 C20 N15 115.69(16) . . ?
C19 C20 N15 122.22(18) . . ?
C19 C20 C28 122.09(18) . . ?
H2 C2 C4 119.05(11) . . ?
C3 C2 C4 121.90(18) . . ?
C3 C2 H2 119.05(12) . . ?
C18 C17 C16 120.19(18) . . ?
H17 C17 C16 119.91(12) . . ?
H17 C17 C18 119.91(11) . . ?
C2 C3 S4 118.78(15) . . ?
C12 C3 S4 121.28(15) . . ?
C12 C3 C2 119.80(18) . . ?
C3 C12 N11 121.33(19) . . ?
C13 C12 N11 120.35(19) . . ?
C13 C12 C3 118.29(18) . . ?
H14 C14 C4 119.56(11) . . ?
C13 C14 C4 120.87(19) . . ?
C13 C14 H14 119.56(12) . . ?
C25 C24 C23 117.4(2) . . ?
C27 C24 C23 121.7(2) . . ?
C27 C24 C25 120.9(2) . . ?
H22 C22 C21 119.81(12) . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.81(12) . . ?
C10 C5 S4 121.24(16) . . ?
C6 C5 S4 118.55(17) . . ?
C6 C5 C10 120.1(2) . . ?
C14 C13 C12 121.37(19) . . ?
H13 C13 C12 119.31(11) . . ?
H13 C13 C14 119.31(12) . . ?
C5 C10 N11 121.37(19) . . ?
C9 C10 N11 120.2(2) . . ?
C9 C10 C5 118.4(2) . . ?
H33 C33 C28 119.65(13) . . ?
C32 C33 C28 120.7(2) . . ?
C32 C33 H33 119.65(14) . . ?
C22 C23 C24 121.9(2) . . ?
H23 C23 C24 119.04(13) . . ?
H23 C23 C22 119.04(12) . . ?
H26 C26 C21 119.38(12) . . ?
C25 C26 C21 121.24(19) . . ?
C25 C26 H26 119.38(13) . . ?
H29 C29 C28 119.40(12) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.40(15) . . ?
C26 C25 C24 121.4(2) . . ?
H25 C25 C24 119.29(13) . . ?
H25 C25 C26 119.29(13) . . ?
H6 C6 C5 119.65(13) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.65(15) . . ?
H32 C32 C33 119.21(14) . . ?
C31 C32 C33 121.6(2) . . ?
C31 C32 H32 119.21(14) . . ?
C30 C31 C32 117.8(2) . . ?
C34 C31 C32 121.1(3) . . ?
C34 C31 C30 121.2(3) . . ?
C31 C30 C29 121.2(2) . . ?
H30 C30 C29 119.42(15) . . ?
H30 C30 C31 119.42(14) . . ?
H9 C9 C10 119.49(14) . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.49(15) . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H7 C7 C6 120.35(15) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.35(15) . . ?
C7 C8 C9 120.3(2) . . ?
H8 C8 C9 119.85(15) . . ?
H8 C8 C7 119.85(15) . . ?
H34a C34 C31 109.5 . . ?
H34b C34 C31 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C31 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
O35 S1 C1 107.6(5) . . ?
C36 S1 C1 96.0(5) . . ?
C36 S1 O35 105.7(7) . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H36a C36 S1 109.5 . . ?
H36b C36 S1 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 S1 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
O35a S1a C1a 106.8(13) . . ?
C36a S1a C1a 90.3(11) . . ?
C36a S1a O35a 109.3(11) . . ?
H1aa C1a S1a 109.5 . . ?
H1ab C1a S1a 109.5 . . ?
H1ab C1a H1aa 109.5 . . ?
H1ac C1a S1a 109.5 . . ?
H1ac C1a H1aa 109.5 . . ?
H1ac C1a H1ab 109.5 . . ?
H36d C36a S1a 109.5 . . ?
H36e C36a S1a 109.5 . . ?
H36e C36a H36d 109.5 . . ?
H36f C36a S1a 109.5 . . ?
H36f C36a H36d 109.5 . . ?
H36f C36a H36e 109.5 . . ?

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
S4 C3 C2 C4 -173.81(16) . . . . ?
S4 C3 C12 N11 -4.5(2) . . . . ?
S4 C3 C12 C13 173.63(17) . . . . ?
S4 C5 C10 N11 5.4(2) . . . . ?
S4 C5 C10 C9 -174.2(2) . . . . ?
S4 C5 C6 C7 174.2(2) . . . . ?
N15 C16 C21 C22 -24.2(2) . . . . ?
N15 C16 C21 C26 156.69(19) . . . . ?
N15 C16 C17 C18 -0.0(2) . . . . ?
N15 C20 C28 C33 20.5(2) . . . . ?
N15 C20 C28 C29 -157.96(19) . . . . ?
N15 C20 C19 C18 -0.4(2) . . . . ?
N11 C12 C3 C2 179.9(2) . . . . ?
N11 C12 C13 C14 178.8(2) . . . . ?
N11 C10 C5 C6 -177.7(2) . . . . ?
N11 C10 C9 C8 -180.0(3) . . . . ?
C16 C21 C22 C23 -179.59(19) . . . . ?
C16 C21 C26 C25 179.7(2) . . . . ?
C16 C17 C18 C4 177.11(17) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C18 C4 C2 C3 -179.70(19) . . . . ?
C18 C4 C14 C13 178.4(2) . . . . ?
C18 C19 C20 C28 178.86(17) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C21 C26 C25 C24 -0.5(3) . . . . ?
C28 C33 C32 C31 -0.3(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C4 C2 C3 C12 1.9(2) . . . . ?
C4 C14 C13 C12 0.8(3) . . . . ?
C2 C3 C12 C13 -1.9(2) . . . . ?
C3 C12 C13 C14 0.7(2) . . . . ?
C5 C10 C9 C8 -0.4(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C10 C9 C8 C7 -1.9(4) . . . . ?
C33 C32 C31 C30 0.3(3) . . . . ?
C33 C32 C31 C34 -179.7(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C34 179.7(3) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
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
H11 N11 1 0.7000 0.0200 -0.0413

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
S1 C1 1 1
S1 O35 1 2
S1 C36 1 3
C1 O35 1 4
C1 C36 1 5
O35 C36 1 6
S1a C1a 1 1
S1a O35a 1 2
S1a C36a 1 3
C1a O35a 1 4
C1a C36a 1 5
O35a C36a 1 6

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 1.7930 0.0110 0.0110
2 0.0200 1.4324 0.0380 0.0380
3 0.0200 1.7853 0.0109 0.0109
4 0.0400 2.6048 0.0309 0.0309
5 0.0400 2.5981 0.0613 0.0613
6 0.0400 2.6037 0.0494 0.0494

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 C1 0.010000 0.040662 0.026630 0.001320
S1 O35 0.010000 0.011113 -0.013457 0.002288
S1 C36 0.010000 0.033030 0.008595 0.016078
C1 O35 0.010000 -0.052894 -0.033037 -0.013774
C1 C36 0.010000 0.045219 0.072660 0.012638
O35 C36 0.010000 -0.002324 -0.017946 0.013826
S1a C1a 0.010000 -0.024938 -0.012273 0.016041
S1a O35a 0.010000 -0.045308 0.022373 0.027585
S1a C36a 0.010000 -0.044882 -0.038631 0.010215
C1a O35a 0.010000 0.085558 0.035046 0.013908
C1a C36a 0.010000 0.051341 -0.027382 -0.032094
O35a C36a 0.010000 0.005378 0.060105 -0.038963

