# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200722ziq1
_database_code_depnum_ccdc_archive 'CCDC 2216914'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao'
;Chengdu University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H45 N3 O7 S2'
_chemical_formula_sum            'C43 H45 N3 O7 S2'
_chemical_formula_weight         779.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4S2
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5995(2)
_cell_length_b                   10.0324(2)
_cell_length_c                   27.7318(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.9954(18)
_cell_angle_gamma                90
_cell_volume                     3923.48(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7670
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.051
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -20.00   1.00    2.00    --  -33.50 -57.00  90.00   62
  2  ω   -106.00 -80.00   1.00    2.00    --  -33.50 178.00   0.00   26
  3  ω    -65.00 -39.00   1.00    2.00    --  -33.50 178.00 -90.00   26
  4  ω   -107.00 -78.00   1.00    2.00    --  -33.50 178.00 -90.00   29
  5  ω     48.00  73.00   1.00    2.00    --   36.47 -99.00-120.00   25
  6  ω     39.00  66.00   1.00    2.00    --   36.47 -99.00 -30.00   27
  7  ω     39.00  76.00   1.00    2.00    --   36.47 -99.00 120.00   37
  8  ω     -2.00  33.00   1.00    2.00    --   36.47 -99.00-120.00   35
  9  ω     27.00  74.00   1.00    2.00    --   36.47 -19.00-120.00   47
 10  ω    -17.00  74.00   1.00    2.00    --   36.47 -19.00  60.00   91
 11  ω     79.00 105.00   1.00    2.00    --   36.47 178.00  30.00   26
 12  ω      0.00  25.00   1.00    2.00    --   36.47 -99.00 -30.00   25
 13  ω     -4.00  27.00   1.00    2.00    --   36.47 -99.00 120.00   31
 14  ω     57.00  82.00   1.00    2.00    --   36.47 178.00-150.00   25
 15  ω    -35.00   1.00   1.00    2.00    --   36.47 -19.00-120.00   36
 16  ω    110.00 173.00   1.00    7.50    --  108.00  30.00  60.00   63
 17  ω     64.00 126.00   1.00    7.50    --  108.00 -61.00  60.00   62
 18  ω    110.00 173.00   1.00    7.50    --  108.00 111.00-150.00   63
 19  ω    133.00 175.00   1.00    7.50    --  108.00  61.00  90.00   42
 20  ω     85.00 111.00   1.00    7.50    --  108.00-111.00 -30.00   26
 21  ω     74.00 108.00   1.00    7.50    --  108.00 -94.00-120.00   34
 22  ω     38.00 109.00   1.00    7.50    --  108.00 -94.00   0.00   71
 23  ω    152.00 178.00   1.00    7.50    --  108.00  45.00 -60.00   26
 24  ω     88.00 116.00   1.00    7.50    --  108.00  45.00 -60.00   28
 25  ω     41.00  67.00   1.00    7.50    --  108.00 -94.00-120.00   26
 26  ω    118.00 176.00   1.00    7.50    --  108.00 111.00  60.00   58
 27  ω     81.00 151.00   1.00    7.50    --  108.00  77.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119079000
_diffrn_orient_matrix_UB_12      -0.1525667000
_diffrn_orient_matrix_UB_13      0.0003325000
_diffrn_orient_matrix_UB_21      -0.0171089000
_diffrn_orient_matrix_UB_22      0.0078964000
_diffrn_orient_matrix_UB_23      0.0524520000
_diffrn_orient_matrix_UB_31      -0.1072397000
_diffrn_orient_matrix_UB_32      0.0157317000
_diffrn_orient_matrix_UB_33      -0.0235537000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5817
_reflns_number_total             7407
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+0.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 N3-O5A
 1.23 with sigma of 0.02
 N3-O5A \\sim N3-O6 \\sim N3-O5 \\sim N3-O6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6) = Uanis(O6A)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=FVAR(1)
5.a Riding coordinates:
 O7(H7)
5.b Ternary CH refined with riding coordinates:
 C7(H7A), C9(H9)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C21(H21), C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39),
  C41(H41), C42(H42)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.18271(4) 0.73382(7) 0.47116(2) 0.04167(17) Uani 1 1 d . . . . .
S2 S -0.02178(4) 0.91479(6) 0.36176(3) 0.04230(18) Uani 1 1 d . . . . .
O1 O 0.11997(13) 0.6266(2) 0.47282(7) 0.0562(5) Uani 1 1 d . . . . .
O2 O 0.16878(14) 0.8616(2) 0.49078(7) 0.0534(5) Uani 1 1 d . . . . .
O3 O -0.01483(13) 0.8349(2) 0.40488(9) 0.0565(5) Uani 1 1 d . . . . .
O4 O -0.09254(13) 0.8874(2) 0.31665(9) 0.0573(5) Uani 1 1 d . . . . .
O5 O 0.3756(4) 1.0195(5) 0.43517(17) 0.0692(10) Uani 0.571(3) 1 d D . P A 1
O5A O 0.3229(5) 1.0428(7) 0.4417(2) 0.0692(10) Uani 0.429(3) 1 d D . P A 2
O6 O 0.2672(4) 1.1532(5) 0.4019(2) 0.1039(15) Uani 0.571(3) 1 d D . P A 1
O6A O 0.3487(6) 1.1282(7) 0.3771(3) 0.1039(15) Uani 0.429(3) 1 d D . P A 2
O7 O 0.62792(13) 0.9035(3) 0.28148(7) 0.0579(6) Uani 1 1 d . . . . .
H7 H 0.6915 0.9125 0.2951 0.087 Uiso 1 1 d R . . . .
N1 N 0.18462(13) 0.7617(2) 0.41236(7) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.08270(13) 0.8965(2) 0.34802(8) 0.0383(4) Uani 1 1 d . . . . .
N3 N 0.30732(16) 1.0469(2) 0.40018(9) 0.0485(5) Uani 1 1 d D . . . .
C1 C 0.27312(17) 0.6016(3) 0.31482(9) 0.0403(5) Uani 1 1 d . . . . .
H1 H 0.3134 0.6225 0.2948 0.048 Uiso 1 1 calc R . . . .
C2 C 0.22491(19) 0.4808(3) 0.30835(10) 0.0469(6) Uani 1 1 d . . . . .
H2 H 0.2327 0.4215 0.2839 0.056 Uiso 1 1 calc R . . . .
C3 C 0.16531(19) 0.4483(3) 0.33818(11) 0.0490(6) Uani 1 1 d . . . . .
H3 H 0.1353 0.3658 0.3346 0.059 Uiso 1 1 calc R . . . .
C4 C 0.15003(17) 0.5378(3) 0.37331(10) 0.0442(6) Uani 1 1 d . . . . .
H4 H 0.1085 0.5174 0.3926 0.053 Uiso 1 1 calc R . . . .
C5 C 0.19802(15) 0.6589(2) 0.37917(8) 0.0346(5) Uani 1 1 d . . . . .
C6 C 0.26168(14) 0.6915(2) 0.35091(8) 0.0330(5) Uani 1 1 d . . . . .
C7 C 0.31937(15) 0.8178(2) 0.36691(8) 0.0335(5) Uani 1 1 d . . . . .
H7A H 0.3509 0.8034 0.4023 0.040 Uiso 1 1 calc R . . . .
C8 C 0.25035(15) 0.9369(2) 0.36688(9) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.16897(15) 0.8931(2) 0.39083(9) 0.0350(5) Uani 1 1 d . . . . .
H9 H 0.1627 0.9578 0.4163 0.042 Uiso 1 1 calc R . . . .
C10 C 0.19903(18) 0.9962(3) 0.31755(10) 0.0408(5) Uani 1 1 d . . . . .
C11 C 0.10334(17) 0.9682(3) 0.30788(9) 0.0396(5) Uani 1 1 d . . . . .
C12 C 0.0405(2) 1.0085(3) 0.26345(11) 0.0525(7) Uani 1 1 d . . . . .
H12 H -0.0233 0.9851 0.2559 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0765(2) 1.0848(4) 0.23092(12) 0.0629(8) Uani 1 1 d . . . . .
H13 H 0.0356 1.1153 0.2015 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1709(3) 1.1164(3) 0.24093(13) 0.0651(9) Uani 1 1 d . . . . .
H14 H 0.1929 1.1685 0.2185 0.078 Uiso 1 1 calc R . . . .
C15 C 0.2334(2) 1.0716(3) 0.28413(12) 0.0559(7) Uani 1 1 d . . . . .
H15 H 0.2977 1.0915 0.2907 0.067 Uiso 1 1 calc R . . . .
C16 C 0.39996(15) 0.8432(2) 0.34265(9) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.49100(15) 0.8552(3) 0.37335(9) 0.0364(5) Uani 1 1 d . . . . .
H17 H 0.4997 0.8491 0.4077 0.044 Uiso 1 1 calc R . . . .
C18 C 0.57015(15) 0.8760(2) 0.35496(9) 0.0367(5) Uani 1 1 d . . . . .
C19 C 0.55386(16) 0.8836(3) 0.30301(10) 0.0398(5) Uani 1 1 d . . . . .
C20 C 0.46311(17) 0.8706(2) 0.27011(9) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.38768(16) 0.8509(2) 0.29144(9) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.3268 0.8426 0.2706 0.044 Uiso 1 1 calc R . . . .
C22 C 0.67025(16) 0.8882(3) 0.39117(10) 0.0423(6) Uani 1 1 d . . . . .
C23 C 0.66638(19) 0.8816(4) 0.44574(10) 0.0542(7) Uani 1 1 d . . . . .
H23A H 0.6270 0.9523 0.4523 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.7292 0.8911 0.4671 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.6405 0.7974 0.4520 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.7336(2) 0.7717(4) 0.38302(13) 0.0612(8) Uani 1 1 d . . . . .
H24A H 0.7049 0.6887 0.3882 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.7949 0.7791 0.4062 0.092 Uiso 1 1 calc GR . . . .
H24C H 0.7406 0.7750 0.3495 0.092 Uiso 1 1 calc GR . . . .
C25 C 0.7158(2) 1.0236(4) 0.38528(13) 0.0632(8) Uani 1 1 d . . . . .
H25A H 0.7273 1.0288 0.3528 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.7747 1.0322 0.4103 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.6738 1.0941 0.3890 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.44619(18) 0.8796(3) 0.21277(9) 0.0425(6) Uani 1 1 d . . . . .
C27 C 0.5032(2) 0.7739(4) 0.19351(11) 0.0605(8) Uani 1 1 d . . . . .
H27A H 0.5697 0.7908 0.2067 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.4877 0.7772 0.1577 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.4881 0.6873 0.2040 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.4720(3) 1.0199(3) 0.19854(12) 0.0620(8) Uani 1 1 d . . . . .
H28A H 0.4327 1.0843 0.2091 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.4620 1.0252 0.1630 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.5373 1.0378 0.2146 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.3413(2) 0.8578(4) 0.18596(11) 0.0597(8) Uani 1 1 d . . . . .
H29A H 0.3214 0.7720 0.1948 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.3332 0.8617 0.1505 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.3036 0.9260 0.1958 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.29835(17) 0.6769(3) 0.50091(9) 0.0420(5) Uani 1 1 d . . . . .
C31 C 0.3737(2) 0.7643(3) 0.50739(11) 0.0503(6) Uani 1 1 d . . . . .
H31 H 0.3641 0.8508 0.4950 0.060 Uiso 1 1 calc R . . . .
C32 C 0.4635(2) 0.7220(3) 0.53248(12) 0.0572(7) Uani 1 1 d . . . . .
H32 H 0.5145 0.7802 0.5364 0.069 Uiso 1 1 calc R . . . .
C33 C 0.4786(2) 0.5942(3) 0.55188(10) 0.0541(7) Uani 1 1 d . . . . .
C34 C 0.4018(2) 0.5102(3) 0.54515(12) 0.0629(8) Uani 1 1 d . . . . .
H34 H 0.4110 0.4245 0.5583 0.075 Uiso 1 1 calc R . . . .
C35 C 0.3117(2) 0.5490(3) 0.51957(12) 0.0572(7) Uani 1 1 d . . . . .
H35 H 0.2611 0.4900 0.5150 0.069 Uiso 1 1 calc R . . . .
C36 C 0.5767(3) 0.5483(5) 0.57967(13) 0.0782(11) Uani 1 1 d . . . . .
H36A H 0.5721 0.4655 0.5962 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.6055 0.6143 0.6040 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.6147 0.5362 0.5565 0.117 Uiso 1 1 calc GR . . . .
C37 C -0.03228(16) 1.0828(3) 0.37727(10) 0.0419(6) Uani 1 1 d . . . . .
C38 C -0.07593(19) 1.1716(3) 0.34000(11) 0.0513(6) Uani 1 1 d . . . . .
H38 H -0.0953 1.1440 0.3069 0.062 Uiso 1 1 calc R . . . .
C39 C -0.0901(2) 1.3011(3) 0.35269(13) 0.0571(7) Uani 1 1 d . . . . .
H39 H -0.1186 1.3611 0.3278 0.068 Uiso 1 1 calc R . . . .
C40 C -0.06259(19) 1.3442(3) 0.40202(13) 0.0546(7) Uani 1 1 d . . . . .
C41 C -0.0174(2) 1.2543(3) 0.43835(13) 0.0597(8) Uani 1 1 d . . . . .
H41 H 0.0028 1.2822 0.4714 0.072 Uiso 1 1 calc R . . . .
C42 C -0.0017(2) 1.1240(3) 0.42647(11) 0.0542(7) Uani 1 1 d . . . . .
H42 H 0.0289 1.0647 0.4512 0.065 Uiso 1 1 calc R . . . .
C43 C -0.0857(3) 1.4841(3) 0.41506(17) 0.0716(10) Uani 1 1 d . . . . .
H43A H -0.0700 1.5458 0.3920 0.107 Uiso 1 1 calc GR . . . .
H43B H -0.0497 1.5050 0.4484 0.107 Uiso 1 1 calc GR . . . .
H43C H -0.1522 1.4903 0.4131 0.107 Uiso 1 1 calc GR . . . .


_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 1.421(2) . ?
S1 O2 1.427(2) . ?
S1 N1 1.662(2) . ?
S1 C30 1.771(2) . ?
S2 O3 1.421(2) . ?
S2 O4 1.428(2) . ?
S2 N2 1.6752(19) . ?
S2 C37 1.756(3) . ?
O5 N3 1.229(5) . ?
O5A N3 1.114(6) . ?
O6 N3 1.223(6) . ?
O6A N3 1.280(8) . ?
O7 H7 0.9117 . ?
O7 C19 1.378(3) . ?
N1 C5 1.429(3) . ?
N1 C9 1.441(3) . ?
N2 C9 1.491(3) . ?
N2 C11 1.422(3) . ?
N3 C8 1.538(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C5 C6 1.400(3) . ?
C6 C7 1.523(3) . ?
C7 H7A 0.9800 . ?
C7 C8 1.563(3) . ?
C7 C16 1.520(3) . ?
C8 C9 1.566(3) . ?
C8 C10 1.502(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.381(4) . ?
C10 C15 1.387(4) . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 C21 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(3) . ?
C18 C19 1.400(4) . ?
C18 C22 1.549(3) . ?
C19 C20 1.407(3) . ?
C20 C21 1.392(3) . ?
C20 C26 1.547(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.530(4) . ?
C22 C24 1.543(4) . ?
C22 C25 1.539(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.528(4) . ?
C26 C28 1.534(4) . ?
C26 C29 1.535(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.382(4) . ?
C30 C35 1.378(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C33 C34 1.375(5) . ?
C33 C36 1.512(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.389(4) . ?
C37 C42 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C40 C41 1.386(5) . ?
C40 C43 1.509(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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
O1 S1 O2 120.71(13) . . ?
O1 S1 N1 109.51(11) . . ?
O1 S1 C30 106.59(13) . . ?
O2 S1 N1 105.25(11) . . ?
O2 S1 C30 108.95(13) . . ?
N1 S1 C30 104.80(11) . . ?
O3 S2 O4 120.42(13) . . ?
O3 S2 N2 104.98(11) . . ?
O3 S2 C37 109.09(14) . . ?
O4 S2 N2 105.93(12) . . ?
O4 S2 C37 108.08(13) . . ?
N2 S2 C37 107.67(11) . . ?
C19 O7 H7 131.7 . . ?
C5 N1 S1 123.39(17) . . ?
C5 N1 C9 115.25(19) . . ?
C9 N1 S1 121.32(16) . . ?
C9 N2 S2 116.92(16) . . ?
C11 N2 S2 120.82(16) . . ?
C11 N2 C9 109.16(18) . . ?
O5 N3 C8 121.0(3) . . ?
O5A N3 O6A 122.9(5) . . ?
O5A N3 C8 121.8(4) . . ?
O6 N3 O5 117.7(4) . . ?
O6 N3 C8 117.3(3) . . ?
O6A N3 C8 114.2(4) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.5(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 N1 123.8(2) . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 N1 114.4(2) . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C7 126.1(2) . . ?
C5 C6 C7 115.3(2) . . ?
C6 C7 H7A 104.5 . . ?
C6 C7 C8 109.16(17) . . ?
C8 C7 H7A 104.5 . . ?
C16 C7 C6 116.34(19) . . ?
C16 C7 H7A 104.5 . . ?
C16 C7 C8 116.4(2) . . ?
N3 C8 C7 107.45(18) . . ?
N3 C8 C9 107.36(19) . . ?
C7 C8 C9 110.18(19) . . ?
C10 C8 N3 109.1(2) . . ?
C10 C8 C7 118.2(2) . . ?
C10 C8 C9 104.06(18) . . ?
N1 C9 N2 111.19(19) . . ?
N1 C9 C8 112.09(18) . . ?
N1 C9 H9 110.0 . . ?
N2 C9 C8 103.49(18) . . ?
N2 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C11 C10 C8 109.7(2) . . ?
C11 C10 C15 120.3(3) . . ?
C15 C10 C8 130.0(2) . . ?
C10 C11 N2 111.1(2) . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 N2 128.0(2) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.5 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C7 118.2(2) . . ?
C17 C16 C21 118.3(2) . . ?
C21 C16 C7 123.5(2) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 116.6(2) . . ?
C17 C18 C22 120.5(2) . . ?
C19 C18 C22 122.9(2) . . ?
O7 C19 C18 120.7(2) . . ?
O7 C19 C20 116.4(2) . . ?
C18 C19 C20 122.9(2) . . ?
C19 C20 C26 122.3(2) . . ?
C21 C20 C19 116.9(2) . . ?
C21 C20 C26 120.7(2) . . ?
C16 C21 C20 122.4(2) . . ?
C16 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C18 111.6(2) . . ?
C23 C22 C24 106.8(2) . . ?
C23 C22 C25 105.7(2) . . ?
C24 C22 C18 110.2(2) . . ?
C25 C22 C18 111.2(2) . . ?
C25 C22 C24 111.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C20 111.2(2) . . ?
C27 C26 C28 110.8(2) . . ?
C27 C26 C29 107.3(2) . . ?
C28 C26 C20 109.5(2) . . ?
C28 C26 C29 106.6(2) . . ?
C29 C26 C20 111.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 119.1(2) . . ?
C35 C30 S1 120.0(2) . . ?
C35 C30 C31 120.8(3) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C36 120.9(3) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C36 120.9(3) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C34 118.6(3) . . ?
C30 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S2 119.1(2) . . ?
C42 C37 S2 120.1(2) . . ?
C42 C37 C38 120.7(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C43 119.9(3) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C43 121.7(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
S1 N1 C5 C4 46.8(3) . . . . ?
S1 N1 C5 C6 -135.56(18) . . . . ?
S1 N1 C9 N2 -117.84(18) . . . . ?
S1 N1 C9 C8 126.86(18) . . . . ?
S1 C30 C31 C32 177.3(2) . . . . ?
S1 C30 C35 C34 -176.1(2) . . . . ?
S2 N2 C9 N1 83.0(2) . . . . ?
S2 N2 C9 C8 -156.49(16) . . . . ?
S2 N2 C11 C10 148.59(19) . . . . ?
S2 N2 C11 C12 -31.7(4) . . . . ?
S2 C37 C38 C39 175.5(2) . . . . ?
S2 C37 C42 C41 -175.0(2) . . . . ?
O1 S1 N1 C5 -49.4(2) . . . . ?
O1 S1 N1 C9 128.19(18) . . . . ?
O1 S1 C30 C31 -176.1(2) . . . . ?
O1 S1 C30 C35 0.5(3) . . . . ?
O2 S1 N1 C5 179.45(17) . . . . ?
O2 S1 N1 C9 -3.0(2) . . . . ?
O2 S1 C30 C31 -44.4(2) . . . . ?
O2 S1 C30 C35 132.3(2) . . . . ?
O3 S2 N2 C9 -39.9(2) . . . . ?
O3 S2 N2 C11 -176.9(2) . . . . ?
O3 S2 C37 C38 -155.0(2) . . . . ?
O3 S2 C37 C42 21.7(2) . . . . ?
O4 S2 N2 C9 -168.28(18) . . . . ?
O4 S2 N2 C11 54.7(2) . . . . ?
O4 S2 C37 C38 -22.4(2) . . . . ?
O4 S2 C37 C42 154.3(2) . . . . ?
O5 N3 C8 C7 -28.7(4) . . . . ?
O5 N3 C8 C9 89.8(4) . . . . ?
O5 N3 C8 C10 -158.0(4) . . . . ?
O5A N3 C8 C7 -79.6(5) . . . . ?
O5A N3 C8 C9 38.9(5) . . . . ?
O5A N3 C8 C10 151.1(5) . . . . ?
O6 N3 C8 C7 174.5(4) . . . . ?
O6 N3 C8 C9 -67.0(5) . . . . ?
O6 N3 C8 C10 45.2(5) . . . . ?
O6A N3 C8 C7 88.5(5) . . . . ?
O6A N3 C8 C9 -153.0(5) . . . . ?
O6A N3 C8 C10 -40.8(5) . . . . ?
O7 C19 C20 C21 -179.8(2) . . . . ?
O7 C19 C20 C26 -0.6(4) . . . . ?
N1 S1 C30 C31 67.9(2) . . . . ?
N1 S1 C30 C35 -115.5(2) . . . . ?
N1 C5 C6 C1 -174.9(2) . . . . ?
N1 C5 C6 C7 11.0(3) . . . . ?
N2 S2 C37 C38 91.6(2) . . . . ?
N2 S2 C37 C42 -91.7(2) . . . . ?
N2 C11 C12 C13 176.2(3) . . . . ?
N3 C8 C9 N1 -109.3(2) . . . . ?
N3 C8 C9 N2 130.8(2) . . . . ?
N3 C8 C10 C11 -125.3(2) . . . . ?
N3 C8 C10 C15 53.2(4) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C6 C7 C8 130.9(2) . . . . ?
C1 C6 C7 C16 -3.2(3) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C1 C6 C7 171.1(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 N1 176.8(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 C7 -171.3(2) . . . . ?
C5 N1 C9 N2 59.9(2) . . . . ?
C5 N1 C9 C8 -55.4(2) . . . . ?
C5 C6 C7 C8 -55.5(3) . . . . ?
C5 C6 C7 C16 170.3(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C7 C8 N3 159.88(19) . . . . ?
C6 C7 C8 C9 43.2(2) . . . . ?
C6 C7 C8 C10 -76.2(3) . . . . ?
C6 C7 C16 C17 -121.4(2) . . . . ?
C6 C7 C16 C21 56.5(3) . . . . ?
C7 C8 C9 N1 7.4(3) . . . . ?
C7 C8 C9 N2 -112.5(2) . . . . ?
C7 C8 C10 C11 111.6(2) . . . . ?
C7 C8 C10 C15 -69.9(4) . . . . ?
C7 C16 C17 C18 178.7(2) . . . . ?
C7 C16 C21 C20 -178.2(2) . . . . ?
C8 C7 C16 C17 107.7(2) . . . . ?
C8 C7 C16 C21 -74.4(3) . . . . ?
C8 C10 C11 N2 2.0(3) . . . . ?
C8 C10 C11 C12 -177.8(2) . . . . ?
C8 C10 C15 C14 -179.2(3) . . . . ?
C9 N1 C5 C4 -130.9(2) . . . . ?
C9 N1 C5 C6 46.7(3) . . . . ?
C9 N2 C11 C10 8.6(3) . . . . ?
C9 N2 C11 C12 -171.6(3) . . . . ?
C9 C8 C10 C11 -11.0(3) . . . . ?
C9 C8 C10 C15 167.5(3) . . . . ?
C10 C8 C9 N1 135.1(2) . . . . ?
C10 C8 C9 N2 15.2(2) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C11 N2 C9 N1 -135.3(2) . . . . ?
C11 N2 C9 C8 -14.8(2) . . . . ?
C11 C10 C15 C14 -0.8(4) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C10 -1.2(5) . . . . ?
C15 C10 C11 N2 -176.7(2) . . . . ?
C15 C10 C11 C12 3.5(4) . . . . ?
C16 C7 C8 N3 -66.0(3) . . . . ?
C16 C7 C8 C9 177.37(19) . . . . ?
C16 C7 C8 C10 58.0(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 C22 -179.9(2) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 O7 -179.8(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C22 C23 -2.9(4) . . . . ?
C17 C18 C22 C24 115.7(3) . . . . ?
C17 C18 C22 C25 -120.6(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C26 179.8(2) . . . . ?
C19 C18 C22 C23 177.8(3) . . . . ?
C19 C18 C22 C24 -63.7(3) . . . . ?
C19 C18 C22 C25 60.0(3) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C20 C26 C27 58.6(3) . . . . ?
C19 C20 C26 C28 -64.1(3) . . . . ?
C19 C20 C26 C29 178.3(3) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C21 C20 C26 C27 -122.2(3) . . . . ?
C21 C20 C26 C28 115.0(3) . . . . ?
C21 C20 C26 C29 -2.6(4) . . . . ?
C22 C18 C19 O7 -0.4(4) . . . . ?
C22 C18 C19 C20 179.1(2) . . . . ?
C26 C20 C21 C16 -179.6(2) . . . . ?
C30 S1 N1 C5 64.6(2) . . . . ?
C30 S1 N1 C9 -117.80(19) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C30 C35 C34 0.4(5) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C31 C32 C33 C36 -179.5(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C30 -1.1(5) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
C36 C33 C34 C35 -179.4(3) . . . . ?
C37 S2 N2 C9 76.3(2) . . . . ?
C37 S2 N2 C11 -60.7(2) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C37 C42 C41 1.7(4) . . . . ?
C38 C39 C40 C41 2.1(4) . . . . ?
C38 C39 C40 C43 -175.5(3) . . . . ?
C39 C40 C41 C42 -1.6(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C42 C37 C38 C39 -1.2(4) . . . . ?
C43 C40 C41 C42 175.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.840
