# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2125149'
loop_
_audit_author_name
_audit_author_address
'Junhong LI'
;Guizhou University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2022-12-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H46 N6 O6 S2, C2 H6 O S, 2[SOC2H6]'
_chemical_formula_sum            'C45 H52 N6 O7 S3'
_chemical_formula_weight         885.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5150(13)
_cell_length_b                   19.552(3)
_cell_length_c                   57.266(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10654(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.9308.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            182795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7650
_reflns_number_total             9401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+6.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-C18A \\sim C17B-C19B
 with sigma of 0.02
 C4A-C3A \\sim C4B-C1B
 with sigma of 0.02
 C4A-C2A \\sim C4B-C3B
 with sigma of 0.02
 C19A-C18A \\sim C20B-C19B
 with sigma of 0.04
 C2A-C3A \\sim C3B-C1B
 with sigma of 0.04
 C13-C19A \\sim C13-C20B
 with sigma of 0.04
 C4A-C1A \\sim C4B-C2B
 with sigma of 0.02
 C17A-C19A \\sim C17B-C20B
 with sigma of 0.02
 C2A-C1A \\sim C3B-C2B
 with sigma of 0.04
 C13-C18A \\sim C13-C19B
 with sigma of 0.04
 C17A-C20A \\sim C17B-C18B
 with sigma of 0.02
 C3A-C1A \\sim C1B-C2B
 with sigma of 0.04
 C13-C20A \\sim C13-C18B
 with sigma of 0.04
 C19A-C20A \\sim C20B-C18B
 with sigma of 0.04
 C5-C2A \\sim C5-C3B
 with sigma of 0.04
 C5-C3A \\sim C5-C1B
 with sigma of 0.04
 C20A-C18A \\sim C18B-C19B
 with sigma of 0.04
 C5-C1A \\sim C5-C2B
 with sigma of 0.04
 C5-C4A \\sim C5-C4B
 with sigma of 0.02
 C13-C17A \\sim C13-C17B
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17A, C19A, C20A, C18A, C19B, C20B, C18B, C17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C2A, C3A, C1A, C1B, C4B, C2B, C3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=Sof(C4B)=Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=
 Sof(H2Bc)=Sof(C3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(H3Bc)=1-FVAR(1)
 Sof(C4A)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=Sof(H2Ac)=Sof(C3A)=Sof(H3Aa)=Sof(H3Ab)=
 Sof(H3Ac)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=FVAR(1)
 Sof(C19B)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C20B)=Sof(H20d)=Sof(H20e)=
 Sof(H20f)=Sof(C18B)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(C17B)=1-FVAR(2)
 Sof(C17A)=Sof(C19A)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C20A)=Sof(H20a)=
 Sof(H20b)=Sof(H20c)=Sof(C18A)=Sof(H18a)=Sof(H18b)=Sof(H18c)=FVAR(2)
6.a Riding coordinates:
 C2A(H2Aa,H2Ab,H2Ac), C3A(H3Aa,H3Ab,H3Ac), C1A(H1Aa,H1Ab,H1Ac), C1B(H1Ba,H1Bb,
 H1Bc), C2B(H2Ba,H2Bb,H2Bc), C3B(H3Ba,H3Bb,H3Bc), C19A(H19a,H19b,H19c),
 C20A(H20a,H20b,H20c), C18A(H18a,H18b,H18c), C19B(H19d,H19e,H19f), C20B(H20d,
 H20e,H20f), C18B(H18d,H18e,H18f)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36a,H36b), C28(H28a,H28b), C21(H21a,H21b), C43(H43a,H43b)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N6(H6), C27(H27), C33(H33), C14(H14), C6(H6a), C12(H12),
 C42(H42), C31(H31), C10(H10), C38(H38), C32(H32), C25(H25), C40(H40), C39(H39),
  C24(H24), C23(H23)
6.d Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C45(H45a,H45b,H45c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48642(8) 0.68743(3) 0.64958(2) 0.05254(18) Uani 1 1 d . U . . .
S2 S 0.96666(7) 0.49057(4) 0.64454(2) 0.0596(2) Uani 1 1 d . U . . .
O4 O 0.85885(18) 0.42906(9) 0.51643(3) 0.0533(4) Uani 1 1 d . U . . .
O3 O 0.4088(2) 0.71233(9) 0.51357(3) 0.0620(5) Uani 1 1 d . U . . .
O1 O 0.3855(2) 0.74030(10) 0.65258(3) 0.0710(6) Uani 1 1 d . U . . .
O2 O 0.6321(2) 0.70394(11) 0.64760(4) 0.0709(6) Uani 1 1 d . U . . .
O5 O 0.9618(2) 0.56293(11) 0.64109(4) 0.0744(6) Uani 1 1 d . U . . .
O6 O 1.0981(2) 0.45654(14) 0.64610(4) 0.0868(7) Uani 1 1 d . U . . .
N4 N 0.60070(19) 0.55848(9) 0.51932(3) 0.0375(4) Uani 1 1 d . U . . .
N5 N 0.6501(2) 0.43006(10) 0.53481(4) 0.0419(5) Uani 1 1 d . U . . .
N1 N 0.6917(2) 0.56416(11) 0.66553(3) 0.0490(5) Uani 1 1 d . U . . .
H1 H 0.723603 0.585263 0.653466 0.059 Uiso 1 1 calc R U . . .
N3 N 0.3472(2) 0.61060(11) 0.52903(4) 0.0453(5) Uani 1 1 d . U . . .
N2 N 0.4466(3) 0.64560(12) 0.62655(4) 0.0576(6) Uani 1 1 d . U . . .
H2 H 0.511695 0.635250 0.616751 0.069 Uiso 1 1 calc R U . . .
N6 N 0.8792(3) 0.45723(13) 0.62338(4) 0.0638(6) Uani 1 1 d . U . . .
H6 H 0.846049 0.482534 0.612401 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7265(2) 0.53205(12) 0.51507(4) 0.0386(5) Uani 1 1 d . U . . .
C35 C 0.7510(2) 0.45890(12) 0.52199(4) 0.0389(5) Uani 1 1 d . U . . .
C37 C 0.7701(3) 0.34391(11) 0.55977(4) 0.0413(5) Uani 1 1 d . U . . .
C30 C 0.5788(3) 0.62382(11) 0.51345(4) 0.0411(5) Uani 1 1 d . U . . .
C26 C 0.1948(2) 0.66319(12) 0.55901(4) 0.0419(5) Uani 1 1 d . U . . .
C29 C 0.4366(3) 0.65319(12) 0.51869(4) 0.0430(5) Uani 1 1 d . U . . .
C8 C 0.7531(3) 0.50872(13) 0.67602(4) 0.0460(6) Uani 1 1 d . U . . .
C36 C 0.6583(3) 0.35907(12) 0.54180(5) 0.0498(6) Uani 1 1 d . U . . .
H36A H 0.676233 0.331420 0.528053 0.060 Uiso 1 1 calc R U . . .
H36B H 0.567813 0.345362 0.548053 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6723(3) 0.48918(13) 0.69545(4) 0.0463(6) Uani 1 1 d . U . . .
C27 C 0.2541(2) 0.63230(12) 0.57856(4) 0.0435(5) Uani 1 1 d . U . . .
H27 H 0.304483 0.591921 0.576686 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8356(3) 0.56881(13) 0.50513(5) 0.0514(6) Uani 1 1 d . U . . .
H33 H 0.922964 0.548792 0.502618 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4698(3) 0.63100(12) 0.67334(4) 0.0467(6) Uani 1 1 d . U . . .
C16 C 0.5706(3) 0.58062(13) 0.67748(4) 0.0460(6) Uani 1 1 d . U . . .
C14 C 0.3544(3) 0.63400(13) 0.68778(4) 0.0495(6) Uani 1 1 d . U . . .
H14 H 0.287356 0.667672 0.685035 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5536(3) 0.53519(13) 0.69625(4) 0.0460(6) Uani 1 1 d . U . . .
C9 C 0.8721(3) 0.47163(13) 0.67011(4) 0.0483(6) Uani 1 1 d . U . . .
C6 C 0.7138(3) 0.43367(14) 0.70899(4) 0.0515(6) Uani 1 1 d . U . . .
H6A H 0.660006 0.421095 0.721853 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2064(3) 0.63172(14) 0.53510(4) 0.0494(6) Uani 1 1 d . U . . .
H28A H 0.144758 0.592252 0.534335 0.059 Uiso 1 1 calc R U . . .
H28B H 0.173828 0.664588 0.523623 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4355(3) 0.54001(13) 0.71036(4) 0.0495(6) Uani 1 1 d . U . . .
H12 H 0.424769 0.509750 0.722767 0.059 Uiso 1 1 calc R U . . .
C41 C 0.8642(3) 0.35459(13) 0.59876(4) 0.0522(6) Uani 1 1 d . U . . .
C22 C 0.2403(3) 0.65969(13) 0.60058(4) 0.0505(6) Uani 1 1 d . U . . .
C13 C 0.3331(3) 0.58903(13) 0.70633(4) 0.0497(6) Uani 1 1 d D U . . .
C42 C 0.7627(3) 0.36976(12) 0.58218(4) 0.0462(6) Uani 1 1 d . U . . .
H42 H 0.687989 0.397998 0.586236 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6809(3) 0.66387(13) 0.50316(5) 0.0532(6) Uani 1 1 d . U . . .
H31 H 0.661949 0.708966 0.499074 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9105(3) 0.41622(14) 0.68376(4) 0.0526(6) Uani 1 1 d . U . . .
H10 H 0.989649 0.391058 0.679639 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8337(3) 0.39683(14) 0.70364(4) 0.0522(6) Uani 1 1 d D U . . .
C38 C 0.8830(3) 0.30221(13) 0.55406(5) 0.0526(6) Uani 1 1 d . U . . .
H38 H 0.890467 0.284740 0.539010 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3019(3) 0.62450(15) 0.62177(5) 0.0618(7) Uani 1 1 d . U . . .
H21A H 0.244042 0.634707 0.635273 0.074 Uiso 1 1 calc R U . . .
H21B H 0.299650 0.575415 0.619330 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8108(3) 0.63591(14) 0.49908(5) 0.0590(7) Uani 1 1 d . U . . .
H32 H 0.881515 0.662036 0.492289 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1234(3) 0.72347(14) 0.56210(5) 0.0591(7) Uani 1 1 d . U . . .
H25 H 0.083085 0.745088 0.549281 0.071 Uiso 1 1 calc R U . . .
C40 C 0.9740(3) 0.31183(14) 0.59260(5) 0.0603(7) Uani 1 1 d . U . . .
H40 H 1.041574 0.300246 0.603646 0.072 Uiso 1 1 calc R U . . .
C17A C 0.2023(9) 0.5925(5) 0.72204(17) 0.059(2) Uani 0.599(13) 1 d D U P A 1
C39 C 0.9840(3) 0.28638(14) 0.57034(6) 0.0636(8) Uani 1 1 d . U . . .
H39 H 1.059175 0.258407 0.566261 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1107(4) 0.75229(16) 0.58383(6) 0.0742(9) Uani 1 1 d . U . . .
H24 H 0.062586 0.793345 0.585628 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1690(4) 0.72065(16) 0.60296(5) 0.0705(8) Uani 1 1 d . U . . .
H23 H 0.160222 0.740561 0.617640 0.085 Uiso 1 1 calc R U . . .
C4A C 0.8785(6) 0.3354(2) 0.71834(8) 0.0660(12) Uani 0.905(10) 1 d D U P B 1
C43 C 0.8567(4) 0.38298(16) 0.62309(5) 0.0764(9) Uani 1 1 d . U . . .
H43A H 0.765386 0.372732 0.629739 0.092 Uiso 1 1 calc R U . . .
H43B H 0.927538 0.361023 0.632699 0.092 Uiso 1 1 calc R U . . .
C2A C 1.0259(5) 0.3104(3) 0.71246(8) 0.101(2) Uani 0.905(10) 1 d D U P B 1
H2AA H 1.027766 0.291057 0.697034 0.152 Uiso 0.905(10) 1 d R U P B 1
H2AB H 1.055526 0.276647 0.723574 0.152 Uiso 0.905(10) 1 d R U P B 1
H2AC H 1.088226 0.348977 0.713084 0.152 Uiso 0.905(10) 1 d R U P B 1
C3A C 0.8792(7) 0.3548(3) 0.74395(6) 0.097(2) Uani 0.905(10) 1 d D U P B 1
H3AA H 0.940498 0.393473 0.745850 0.145 Uiso 0.905(10) 1 d R U P B 1
H3AB H 0.913098 0.317423 0.753240 0.145 Uiso 0.905(10) 1 d R U P B 1
H3AC H 0.786148 0.366933 0.748930 0.145 Uiso 0.905(10) 1 d R U P B 1
C1A C 0.7776(7) 0.2779(3) 0.71403(13) 0.131(3) Uani 0.905(10) 1 d D U P B 1
H1AA H 0.684808 0.291901 0.718522 0.197 Uiso 0.905(10) 1 d R U P B 1
H1AB H 0.805078 0.238801 0.723132 0.197 Uiso 0.905(10) 1 d R U P B 1
H1AC H 0.778228 0.266031 0.697762 0.197 Uiso 0.905(10) 1 d R U P B 1
S3 S 0.27292(9) 0.42325(4) 0.56181(2) 0.0673(2) Uani 1 1 d . U . . .
O7 O 0.3715(2) 0.47502(11) 0.55191(4) 0.0776(6) Uani 1 1 d . U . . .
C44 C 0.1019(3) 0.45826(19) 0.55887(7) 0.0815(10) Uani 1 1 d . U . . .
H44A H 0.101922 0.504645 0.564365 0.122 Uiso 1 1 calc R U . . .
H44B H 0.036702 0.431752 0.567914 0.122 Uiso 1 1 calc R U . . .
H44C H 0.074485 0.457330 0.542740 0.122 Uiso 1 1 calc R U . . .
C45 C 0.2867(4) 0.4310(2) 0.59264(6) 0.0912(11) Uani 1 1 d . U . . .
H45A H 0.381970 0.422658 0.597340 0.137 Uiso 1 1 calc R U . . .
H45B H 0.225793 0.398318 0.599980 0.137 Uiso 1 1 calc R U . . .
H45C H 0.259664 0.476380 0.597260 0.137 Uiso 1 1 calc R U . . .
C1B C 0.899(6) 0.2730(16) 0.7042(7) 0.11(2) Uani 0.095(10) 1 d D U P B 2
H1BA H 0.903645 0.284771 0.687924 0.167 Uiso 0.095(10) 1 d R U P B 2
H1BB H 0.819045 0.244121 0.706894 0.167 Uiso 0.095(10) 1 d R U P B 2
H1BC H 0.983145 0.249151 0.708604 0.167 Uiso 0.095(10) 1 d R U P B 2
C4B C 0.876(4) 0.3362(14) 0.7192(6) 0.069(9) Uani 0.095(10) 1 d D U P B 2
C2B C 1.012(4) 0.352(2) 0.7310(9) 0.13(3) Uani 0.095(10) 1 d D U P B 2
H2BA H 1.060162 0.384658 0.721127 0.193 Uiso 0.095(10) 1 d R U P B 2
H2BB H 1.070502 0.312838 0.733177 0.193 Uiso 0.095(10) 1 d R U P B 2
H2BC H 0.993842 0.373248 0.745887 0.193 Uiso 0.095(10) 1 d R U P B 2
C3B C 0.772(4) 0.317(3) 0.7384(8) 0.12(2) Uani 0.095(10) 1 d D U P B 2
H3BA H 0.753774 0.357746 0.747262 0.178 Uiso 0.095(10) 1 d R U P B 2
H3BB H 0.811784 0.282786 0.748362 0.178 Uiso 0.095(10) 1 d R U P B 2
H3BC H 0.684804 0.300326 0.731992 0.178 Uiso 0.095(10) 1 d R U P B 2
H5 H 0.580(3) 0.4501(13) 0.5366(4) 0.038(7) Uiso 1 1 d . . . . .
H3 H 0.373(3) 0.5702(16) 0.5336(5) 0.065(9) Uiso 1 1 d . . . . .
C19A C 0.2464(8) 0.6076(5) 0.74691(11) 0.098(3) Uani 0.599(13) 1 d D U P A 1
H19A H 0.164615 0.611277 0.756650 0.146 Uiso 0.599(13) 1 d R U P A 1
H19B H 0.297695 0.649877 0.747330 0.146 Uiso 0.599(13) 1 d R U P A 1
H19C H 0.305185 0.571227 0.752520 0.146 Uiso 0.599(13) 1 d R U P A 1
C20A C 0.1273(7) 0.5248(4) 0.72157(15) 0.094(3) Uani 0.599(13) 1 d D U P A 1
H20A H 0.038837 0.528749 0.729507 0.141 Uiso 0.599(13) 1 d R U P A 1
H20B H 0.184277 0.491079 0.729237 0.141 Uiso 0.599(13) 1 d R U P A 1
H20C H 0.111427 0.511269 0.705667 0.141 Uiso 0.599(13) 1 d R U P A 1
C18A C 0.1012(10) 0.6487(6) 0.71479(19) 0.135(6) Uani 0.599(13) 1 d D U P A 1
H18A H 0.066447 0.639420 0.699390 0.202 Uiso 0.599(13) 1 d R U P A 1
H18B H 0.148927 0.691980 0.714880 0.202 Uiso 0.599(13) 1 d R U P A 1
H18C H 0.023937 0.650240 0.725570 0.202 Uiso 0.599(13) 1 d R U P A 1
C19B C 0.1873(17) 0.6642(8) 0.7307(4) 0.160(10) Uani 0.401(13) 1 d D U P A 2
H19D H 0.149600 0.694492 0.719136 0.241 Uiso 0.401(13) 1 d R U P A 2
H19E H 0.279030 0.679642 0.735316 0.241 Uiso 0.401(13) 1 d R U P A 2
H19F H 0.126530 0.663632 0.744116 0.241 Uiso 0.401(13) 1 d R U P A 2
C20B C 0.1961(17) 0.5430(11) 0.7401(3) 0.177(13) Uani 0.401(13) 1 d D U P A 2
H20D H 0.203406 0.497577 0.733854 0.266 Uiso 0.401(13) 1 d R U P A 2
H20E H 0.274006 0.551497 0.750374 0.266 Uiso 0.401(13) 1 d R U P A 2
H20F H 0.109816 0.547247 0.748694 0.266 Uiso 0.401(13) 1 d R U P A 2
C18B C 0.0751(11) 0.5804(11) 0.7049(2) 0.144(9) Uani 0.401(13) 1 d D U P A 2
H18D H -0.010373 0.582387 0.713811 0.215 Uiso 0.401(13) 1 d R U P A 2
H18E H 0.084887 0.535717 0.698151 0.215 Uiso 0.401(13) 1 d R U P A 2
H18F H 0.072167 0.614067 0.692731 0.215 Uiso 0.401(13) 1 d R U P A 2
C17B C 0.1975(13) 0.5937(8) 0.7205(2) 0.063(4) Uani 0.401(13) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.422(2) . ?
S1 O2 1.428(2) . ?
S1 N2 1.597(2) . ?
S1 C15 1.759(2) . ?
S2 O5 1.429(2) . ?
S2 O6 1.419(2) . ?
S2 N6 1.608(2) . ?
S2 C9 1.758(3) . ?
O4 C35 1.223(3) . ?
O3 C29 1.222(3) . ?
N4 C34 1.326(3) . ?
N4 C30 1.337(3) . ?
N5 C35 1.333(3) . ?
N5 C36 1.447(3) . ?
N5 H5 0.78(3) . ?
N1 H1 0.8600 . ?
N1 C8 1.370(3) . ?
N1 C16 1.379(3) . ?
N3 C29 1.330(3) . ?
N3 C28 1.444(3) . ?
N3 H3 0.87(3) . ?
N2 H2 0.8600 . ?
N2 C21 1.464(4) . ?
N6 H6 0.8600 . ?
N6 C43 1.467(4) . ?
C34 C35 1.502(3) . ?
C34 C33 1.385(3) . ?
C37 C36 1.510(3) . ?
C37 C42 1.381(3) . ?
C37 C38 1.388(3) . ?
C30 C29 1.500(3) . ?
C30 C31 1.380(3) . ?
C26 C27 1.391(3) . ?
C26 C28 1.505(3) . ?
C26 C25 1.372(3) . ?
C8 C7 1.405(3) . ?
C8 C9 1.387(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C7 C11 1.445(3) . ?
C7 C6 1.391(4) . ?
C27 H27 0.9300 . ?
C27 C22 1.376(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.377(4) . ?
C15 C16 1.395(4) . ?
C15 C14 1.376(4) . ?
C16 C11 1.403(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(4) . ?
C11 C12 1.388(4) . ?
C9 C10 1.385(4) . ?
C6 H6A 0.9300 . ?
C6 C5 1.384(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C41 C42 1.386(4) . ?
C41 C40 1.384(4) . ?
C41 C43 1.501(4) . ?
C22 C21 1.513(4) . ?
C22 C23 1.378(4) . ?
C13 C17A 1.537(8) . ?
C13 C17B 1.527(12) . ?
C42 H42 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C5 1.405(4) . ?
C5 C4A 1.528(4) . ?
C5 C4B 1.534(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.372(4) . ?
C17A C19A 1.514(11) . ?
C17A C20A 1.504(10) . ?
C17A C18A 1.519(10) . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C4A C2A 1.522(7) . ?
C4A C3A 1.515(6) . ?
C4A C1A 1.499(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C2A H2AA 0.9614 . ?
C2A H2AB 0.9591 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9602 . ?
C3A H3AB 0.9603 . ?
C3A H3AC 0.9601 . ?
C1A H1AA 0.9601 . ?
C1A H1AB 0.9606 . ?
C1A H1AC 0.9600 . ?
S3 O7 1.492(2) . ?
S3 C44 1.773(4) . ?
S3 C45 1.777(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C1B H1BA 0.9602 . ?
C1B H1BB 0.9601 . ?
C1B H1BC 0.9604 . ?
C1B C4B 1.52(2) . ?
C4B C2B 1.50(2) . ?
C4B C3B 1.53(2) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9598 . ?
C2B H2BC 0.9604 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9598 . ?
C3B H3BC 0.9596 . ?
C19A H19A 0.9602 . ?
C19A H19B 0.9599 . ?
C19A H19C 0.9603 . ?
C20A H20A 0.9599 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9602 . ?
C18A H18A 0.9592 . ?
C18A H18B 0.9598 . ?
C18A H18C 0.9602 . ?
C19B H19D 0.9606 . ?
C19B H19E 0.9601 . ?
C19B H19F 0.9596 . ?
C19B C17B 1.500(15) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9602 . ?
C20B C17B 1.498(14) . ?
C18B H18D 0.9597 . ?
C18B H18E 0.9604 . ?
C18B H18F 0.9605 . ?
C18B C17B 1.490(14) . ?

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
O1 S1 O2 120.09(14) . . ?
O1 S1 N2 108.16(13) . . ?
O1 S1 C15 107.58(12) . . ?
O2 S1 N2 106.28(13) . . ?
O2 S1 C15 106.90(12) . . ?
N2 S1 C15 107.22(12) . . ?
O5 S2 N6 106.29(14) . . ?
O5 S2 C9 107.89(13) . . ?
O6 S2 O5 120.09(15) . . ?
O6 S2 N6 108.26(15) . . ?
O6 S2 C9 107.43(13) . . ?
N6 S2 C9 106.10(12) . . ?
C34 N4 C30 117.8(2) . . ?
C35 N5 C36 121.3(2) . . ?
C35 N5 H5 118.4(18) . . ?
C36 N5 H5 119.5(19) . . ?
C8 N1 H1 125.6 . . ?
C8 N1 C16 108.9(2) . . ?
C16 N1 H1 125.6 . . ?
C29 N3 C28 121.5(2) . . ?
C29 N3 H3 122(2) . . ?
C28 N3 H3 116(2) . . ?
S1 N2 H2 119.3 . . ?
C21 N2 S1 121.48(19) . . ?
C21 N2 H2 119.3 . . ?
S2 N6 H6 120.5 . . ?
C43 N6 S2 119.0(2) . . ?
C43 N6 H6 120.5 . . ?
N4 C34 C35 117.54(19) . . ?
N4 C34 C33 123.3(2) . . ?
C33 C34 C35 119.1(2) . . ?
O4 C35 N5 123.1(2) . . ?
O4 C35 C34 121.0(2) . . ?
N5 C35 C34 115.9(2) . . ?
C42 C37 C36 121.7(2) . . ?
C42 C37 C38 118.2(2) . . ?
C38 C37 C36 120.0(2) . . ?
N4 C30 C29 117.1(2) . . ?
N4 C30 C31 122.7(2) . . ?
C31 C30 C29 120.2(2) . . ?
C27 C26 C28 121.7(2) . . ?
C25 C26 C27 118.0(2) . . ?
C25 C26 C28 120.3(2) . . ?
O3 C29 N3 124.1(2) . . ?
O3 C29 C30 120.6(2) . . ?
N3 C29 C30 115.2(2) . . ?
N1 C8 C7 109.2(2) . . ?
N1 C8 C9 130.9(2) . . ?
C9 C8 C7 119.8(2) . . ?
N5 C36 C37 114.5(2) . . ?
N5 C36 H36A 108.6 . . ?
N5 C36 H36B 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C8 C7 C11 106.5(2) . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 C11 133.6(2) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 C26 122.0(2) . . ?
C22 C27 H27 119.0 . . ?
C34 C33 H33 121.0 . . ?
C32 C33 C34 118.0(2) . . ?
C32 C33 H33 121.0 . . ?
C16 C15 S1 120.86(19) . . ?
C14 C15 S1 120.7(2) . . ?
C14 C15 C16 118.4(2) . . ?
N1 C16 C15 130.9(2) . . ?
N1 C16 C11 109.2(2) . . ?
C15 C16 C11 119.9(2) . . ?
C15 C14 H14 118.4 . . ?
C15 C14 C13 123.2(2) . . ?
C13 C14 H14 118.4 . . ?
C16 C11 C7 106.3(2) . . ?
C12 C11 C7 133.9(2) . . ?
C12 C11 C16 119.7(2) . . ?
C8 C9 S2 120.7(2) . . ?
C10 C9 S2 120.0(2) . . ?
C10 C9 C8 119.1(2) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6A 119.4 . . ?
N3 C28 C26 113.8(2) . . ?
N3 C28 H28A 108.8 . . ?
N3 C28 H28B 108.8 . . ?
C26 C28 H28A 108.8 . . ?
C26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C42 C41 C43 121.6(3) . . ?
C40 C41 C42 118.7(2) . . ?
C40 C41 C43 119.7(3) . . ?
C27 C22 C21 121.4(2) . . ?
C27 C22 C23 118.3(2) . . ?
C23 C22 C21 120.3(3) . . ?
C14 C13 C17A 122.4(4) . . ?
C14 C13 C17B 119.4(6) . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C17A 120.1(4) . . ?
C12 C13 C17B 123.1(6) . . ?
C37 C42 C41 121.5(2) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 H31 120.6 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C5 122.1(2) . . ?
C5 C10 H10 119.0 . . ?
C6 C5 C10 117.9(2) . . ?
C6 C5 C4A 121.2(3) . . ?
C6 C5 C4B 119.2(15) . . ?
C10 C5 C4A 120.9(3) . . ?
C10 C5 C4B 122.9(14) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
N2 C21 C22 112.7(2) . . ?
N2 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C19A C17A C13 109.5(6) . . ?
C19A C17A C18A 106.9(8) . . ?
C20A C17A C13 109.6(6) . . ?
C20A C17A C19A 108.7(7) . . ?
C20A C17A C18A 109.4(8) . . ?
C18A C17A C13 112.6(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C2A C4A C5 112.8(4) . . ?
C3A C4A C5 109.7(3) . . ?
C3A C4A C2A 106.9(4) . . ?
C1A C4A C5 108.7(4) . . ?
C1A C4A C2A 108.2(5) . . ?
C1A C4A C3A 110.5(5) . . ?
N6 C43 C41 111.7(2) . . ?
N6 C43 H43A 109.3 . . ?
N6 C43 H43B 109.3 . . ?
C41 C43 H43A 109.3 . . ?
C41 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C4A C2A H2AA 110.3 . . ?
C4A C2A H2AB 110.2 . . ?
C4A C2A H2AC 108.0 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.4 . . ?
H2AB C2A H2AC 109.5 . . ?
C4A C3A H3AA 108.1 . . ?
C4A C3A H3AB 110.3 . . ?
C4A C3A H3AC 110.2 . . ?
H3AA C3A H3AB 109.4 . . ?
H3AA C3A H3AC 109.4 . . ?
H3AB C3A H3AC 109.4 . . ?
C4A C1A H1AA 109.3 . . ?
C4A C1A H1AB 109.5 . . ?
C4A C1A H1AC 109.7 . . ?
H1AA C1A H1AB 109.4 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O7 S3 C44 106.20(14) . . ?
O7 S3 C45 105.85(17) . . ?
C44 S3 C45 97.39(19) . . ?
S3 C44 H44A 109.5 . . ?
S3 C44 H44B 109.5 . . ?
S3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S3 C45 H45A 109.5 . . ?
S3 C45 H45B 109.5 . . ?
S3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.4 . . ?
C4B C1B H1BA 111.0 . . ?
C4B C1B H1BB 105.7 . . ?
C4B C1B H1BC 111.6 . . ?
C1B C4B C5 110(2) . . ?
C1B C4B C3B 108(2) . . ?
C2B C4B C5 109(2) . . ?
C2B C4B C1B 107(2) . . ?
C2B C4B C3B 107(2) . . ?
C3B C4B C5 116(2) . . ?
C4B C2B H2BA 106.4 . . ?
C4B C2B H2BB 112.7 . . ?
C4B C2B H2BC 109.3 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.4 . . ?
C4B C3B H3BA 107.0 . . ?
C4B C3B H3BB 110.0 . . ?
C4B C3B H3BC 111.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.4 . . ?
H3BB C3B H3BC 109.5 . . ?
C17A C19A H19A 109.6 . . ?
C17A C19A H19B 109.4 . . ?
C17A C19A H19C 109.4 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.4 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.7 . . ?
C17A C20A H20B 109.2 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.7 . . ?
C17A C18A H18C 109.3 . . ?
H18A C18A H18B 109.6 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.4 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C19B H19D 108.7 . . ?
C17B C19B H19E 109.7 . . ?
C17B C19B H19F 109.9 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.4 . . ?
C17B C20B H20D 109.3 . . ?
C17B C20B H20E 109.7 . . ?
C17B C20B H20F 109.4 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.4 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B H18E 109.0 . . ?
C17B C18B H18F 109.8 . . ?
C19B C17B C13 108.5(10) . . ?
C20B C17B C13 111.5(10) . . ?
C20B C17B C19B 108.3(13) . . ?
C18B C17B C13 109.4(9) . . ?
C18B C17B C19B 110.1(13) . . ?
C18B C17B C20B 109.0(14) . . ?

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 C21 C22 113.9(2) . . . . ?
S1 C15 C16 N1 -0.5(4) . . . . ?
S1 C15 C16 C11 -178.62(19) . . . . ?
S1 C15 C14 C13 177.6(2) . . . . ?
S2 N6 C43 C41 -142.6(2) . . . . ?
S2 C9 C10 C5 -176.5(2) . . . . ?
O1 S1 N2 C21 -45.2(2) . . . . ?
O1 S1 C15 C16 -168.7(2) . . . . ?
O1 S1 C15 C14 13.6(2) . . . . ?
O2 S1 N2 C21 -175.4(2) . . . . ?
O2 S1 C15 C16 -38.5(2) . . . . ?
O2 S1 C15 C14 143.9(2) . . . . ?
O5 S2 N6 C43 -175.6(2) . . . . ?
O5 S2 C9 C8 35.4(2) . . . . ?
O5 S2 C9 C10 -149.1(2) . . . . ?
O6 S2 N6 C43 54.1(3) . . . . ?
O6 S2 C9 C8 166.2(2) . . . . ?
O6 S2 C9 C10 -18.3(3) . . . . ?
N4 C34 C35 O4 172.3(2) . . . . ?
N4 C34 C35 N5 -9.2(3) . . . . ?
N4 C34 C33 C32 -1.0(4) . . . . ?
N4 C30 C29 O3 -179.2(2) . . . . ?
N4 C30 C29 N3 0.9(3) . . . . ?
N4 C30 C31 C32 -1.0(4) . . . . ?
N1 C8 C7 C11 1.3(3) . . . . ?
N1 C8 C7 C6 180.0(2) . . . . ?
N1 C8 C9 S2 -3.5(4) . . . . ?
N1 C8 C9 C10 -179.1(3) . . . . ?
N1 C16 C11 C7 0.3(3) . . . . ?
N1 C16 C11 C12 -177.5(2) . . . . ?
N2 S1 C15 C16 75.2(2) . . . . ?
N2 S1 C15 C14 -102.5(2) . . . . ?
N6 S2 C9 C8 -78.2(2) . . . . ?
N6 S2 C9 C10 97.3(2) . . . . ?
C34 N4 C30 C29 -179.1(2) . . . . ?
C34 N4 C30 C31 0.4(3) . . . . ?
C34 C33 C32 C31 0.4(4) . . . . ?
C35 N5 C36 C37 70.1(3) . . . . ?
C35 C34 C33 C32 -179.6(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C30 N4 C34 C35 179.2(2) . . . . ?
C30 N4 C34 C33 0.6(3) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C26 C27 C22 C21 178.3(2) . . . . ?
C26 C27 C22 C23 -2.0(4) . . . . ?
C26 C25 C24 C23 -0.5(5) . . . . ?
C29 N3 C28 C26 -88.9(3) . . . . ?
C29 C30 C31 C32 178.6(2) . . . . ?
C8 N1 C16 C15 -177.8(3) . . . . ?
C8 N1 C16 C11 0.5(3) . . . . ?
C8 C7 C11 C16 -0.9(3) . . . . ?
C8 C7 C11 C12 176.4(3) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C8 C9 C10 C5 -0.9(4) . . . . ?
C36 N5 C35 O4 -4.0(4) . . . . ?
C36 N5 C35 C34 177.5(2) . . . . ?
C36 C37 C42 C41 178.7(2) . . . . ?
C36 C37 C38 C39 -178.3(2) . . . . ?
C7 C8 C9 S2 174.67(19) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C7 C11 C12 C13 -177.1(3) . . . . ?
C7 C6 C5 C10 -1.5(4) . . . . ?
C7 C6 C5 C4A -179.3(3) . . . . ?
C7 C6 C5 C4B 179.7(16) . . . . ?
C27 C26 C28 N3 -48.3(3) . . . . ?
C27 C26 C25 C24 -0.1(4) . . . . ?
C27 C22 C21 N2 89.3(3) . . . . ?
C27 C22 C23 C24 1.4(5) . . . . ?
C33 C34 C35 O4 -9.0(3) . . . . ?
C33 C34 C35 N5 169.5(2) . . . . ?
C15 S1 N2 C21 70.6(2) . . . . ?
C15 C16 C11 C7 178.8(2) . . . . ?
C15 C16 C11 C12 1.0(4) . . . . ?
C15 C14 C13 C12 1.1(4) . . . . ?
C15 C14 C13 C17A -179.0(5) . . . . ?
C15 C14 C13 C17B -176.4(7) . . . . ?
C16 N1 C8 C7 -1.1(3) . . . . ?
C16 N1 C8 C9 177.2(3) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C14 C15 C16 N1 177.2(3) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C14 C13 C17A C19A -118.0(7) . . . . ?
C14 C13 C17A C20A 122.8(6) . . . . ?
C14 C13 C17A C18A 0.8(10) . . . . ?
C14 C13 C17B C19B -58.8(14) . . . . ?
C14 C13 C17B C20B -178.0(12) . . . . ?
C14 C13 C17B C18B 61.3(14) . . . . ?
C11 C7 C6 C5 178.1(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C11 C12 C13 C17A 179.1(5) . . . . ?
C11 C12 C13 C17B 176.4(7) . . . . ?
C9 S2 N6 C43 -61.0(3) . . . . ?
C9 C8 C7 C11 -177.3(2) . . . . ?
C9 C8 C7 C6 1.4(4) . . . . ?
C9 C10 C5 C6 2.1(4) . . . . ?
C9 C10 C5 C4A 179.9(3) . . . . ?
C9 C10 C5 C4B -179.2(17) . . . . ?
C6 C7 C11 C16 -179.4(3) . . . . ?
C6 C7 C11 C12 -2.1(5) . . . . ?
C6 C5 C4A C2A -169.2(4) . . . . ?
C6 C5 C4A C3A -50.2(6) . . . . ?
C6 C5 C4A C1A 70.7(6) . . . . ?
C6 C5 C4B C1B 128(3) . . . . ?
C6 C5 C4B C2B -115(3) . . . . ?
C6 C5 C4B C3B 6(3) . . . . ?
C28 N3 C29 O3 0.2(4) . . . . ?
C28 N3 C29 C30 -179.9(2) . . . . ?
C28 C26 C27 C22 -178.0(2) . . . . ?
C28 C26 C25 C24 179.2(3) . . . . ?
C12 C13 C17A C19A 61.8(8) . . . . ?
C12 C13 C17A C20A -57.3(9) . . . . ?
C12 C13 C17A C18A -179.3(7) . . . . ?
C12 C13 C17B C19B 123.8(12) . . . . ?
C12 C13 C17B C20B 4.6(16) . . . . ?
C12 C13 C17B C18B -116.1(12) . . . . ?
C41 C40 C39 C38 -1.3(4) . . . . ?
C42 C37 C36 N5 66.0(3) . . . . ?
C42 C37 C38 C39 0.7(4) . . . . ?
C42 C41 C40 C39 1.6(4) . . . . ?
C42 C41 C43 N6 -68.0(4) . . . . ?
C31 C30 C29 O3 1.2(4) . . . . ?
C31 C30 C29 N3 -178.7(2) . . . . ?
C10 C5 C4A C2A 13.1(6) . . . . ?
C10 C5 C4A C3A 132.1(4) . . . . ?
C10 C5 C4A C1A -107.0(5) . . . . ?
C10 C5 C4B C1B -51(3) . . . . ?
C10 C5 C4B C2B 66(3) . . . . ?
C10 C5 C4B C3B -173(3) . . . . ?
C38 C37 C36 N5 -115.0(3) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C25 C26 C27 C22 1.4(4) . . . . ?
C25 C26 C28 N3 132.4(3) . . . . ?
C25 C24 C23 C22 -0.2(5) . . . . ?
C40 C41 C42 C37 -0.8(4) . . . . ?
C40 C41 C43 N6 112.4(3) . . . . ?
C23 C22 C21 N2 -90.4(3) . . . . ?
C43 C41 C42 C37 179.6(2) . . . . ?
C43 C41 C40 C39 -178.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.594 0.371 609.0 173.4 '4 SOC2H6'
2 -0.250 -0.267 0.629 609.0 173.1 '4 SOC2H6'
3 0.250 -0.060 0.871 609.0 173.2 '4 SOC2H6'
4 -0.250 -0.526 0.129 609.0 173.2 '4 SOC2H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
