# Supplementary Information (SI) for Chemical Science.
# 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_aadi-bang-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2292337'
loop_
_audit_author_name
_audit_author_address
'sun jinming'
;Peking University
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_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         'C30 H46 N6 O6 S, 4(H2 O)'
_chemical_formula_sum            'C30 H54 N6 O10 S'
_chemical_formula_weight         690.85
_chemical_absolute_configuration unk
_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 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8076(2)
_cell_length_b                   16.1235(3)
_cell_length_c                   22.4399(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3548.49(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11373
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1420
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19530
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.169
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9342
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    122.00 174.00   0.50    1.93    --  105.63  87.00 -87.00  104
  2  ω     99.00 158.00   0.50    1.93    --  105.63  61.00-120.00  118
  3  ω     34.00  60.00   0.50    1.93    --  105.63 -61.00 -90.00   52
  4  ω     38.00  63.00   0.50    1.93    --  105.63 -61.00-120.00   50
  5  ω    -16.00  54.00   0.50    0.48    --   46.30 -48.00 -88.00  140
  6  ω     36.00  69.00   0.50    1.93    --  105.63 -61.00  30.00   66
  7  ω     41.00  71.00   0.50    1.93    --  105.63 -61.00  60.00   60
  8  ω     85.00 142.00   0.50    1.93    --  105.63  91.00 168.00  114
  9  ω    -22.00  26.00   0.50    0.48    --  -46.30  19.00 120.00   96
 10  ω    -17.00  13.00   0.50    0.48    --  -46.30  19.00-120.00   60
 11  ω    -13.00  26.00   0.50    0.48    --  -46.30  19.00-180.00   78
 12  ω    -60.00 -35.00   0.50    1.93    -- -104.00  61.00-150.00   50
 13  ω    -67.00 -35.00   0.50    1.93    -- -104.00  61.00-180.00   64
 14  ω    -62.00 -36.00   0.50    1.93    -- -104.00  61.00-120.00   52
 15  ω    -65.00 -35.00   0.50    1.93    -- -104.00  61.00 150.00   60
 16  ω   -112.00 -37.00   0.50    1.93    -- -104.00 125.00   0.00  150
 17  ω   -100.00 -38.00   0.50    0.48    --  -46.30 -37.00-180.00  124
 18  ω   -175.00-150.00   0.50    1.93    -- -104.00 -48.00 -88.00   50
 19  ω   -174.00 -82.00   0.50    1.93    -- -104.00 -77.00 120.00  184
 20  ω   -102.00 -77.00   0.50    1.93    -- -104.00  91.00 168.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0904318000
_diffrn_orient_matrix_UB_12      0.0321861000
_diffrn_orient_matrix_UB_13      0.0511389000
_diffrn_orient_matrix_UB_21      0.0236587000
_diffrn_orient_matrix_UB_22      -0.0814107000
_diffrn_orient_matrix_UB_23      0.0343814000
_diffrn_orient_matrix_UB_31      0.1262623000
_diffrn_orient_matrix_UB_32      0.0383755000
_diffrn_orient_matrix_UB_33      0.0301830000
_diffrn_oxdiff_digest_frames     
;
01b562960755372977652ac7ade63ff126000299742
;
_diffrn_oxdiff_digest_hkl        
;
012e7dffb316be84ae7a0eb55b664c13228b91
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                6711
_reflns_number_total             7110
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         0.902
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+0.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O44-H44A = O44-H44B
 0.87 with sigma of 0.02
 O45-H45A = O45-H45B
 0.87 with sigma of 0.02
 O46-H46A = O46-H46B
 0.87 with sigma of 0.02
 H45A-H45B
 1.38 with sigma of 0.04
 H44A-H44B
 1.38 with sigma of 0.04
 H46A-H46B
 1.38 with sigma of 0.04
2.a Free rotating group:
 O47(H47A,H47B)
2.b Ternary CH refined with riding coordinates:
 C19(H19), C16(H16), C10(H10), C38(H38), C1(H1), C7(H7), C13(H13)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C6(H6A,H6B), C39(H39A,H39B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,
 H2B)
2.d Aromatic/amide H refined with riding coordinates:
 N18(H18), N9(H9), N12(H12), N15(H15), N27(H27), C22(H22), C26(H26), C25(H25),
 C24(H24), C23(H23)
2.e X=CH2 refined with riding coordinates:
 N32(H32A,H32B)
2.f Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S5 S 0.52863(9) 0.23149(6) 0.48698(4) 0.0299(2) Uani 1 1 d . . . . .
O34 O 0.3354(3) 0.55215(16) 0.73268(10) 0.0281(5) Uani 1 1 d . . . . .
O37 O 0.6617(3) 0.60294(16) 0.56909(10) 0.0265(5) Uani 1 1 d . . . . .
O36 O 0.4835(3) 0.42950(16) 0.54194(11) 0.0287(5) Uani 1 1 d . . . . .
O33 O 0.7084(3) 0.46587(17) 0.77067(12) 0.0303(6) Uani 1 1 d . . . . .
O44 O 0.2007(3) 0.79729(18) 0.70202(12) 0.0321(6) Uani 1 1 d D . . . .
H44A H 0.260(4) 0.781(3) 0.6752(19) 0.048 Uiso 1 1 d D U . . .
H44B H 0.240(5) 0.846(2) 0.708(2) 0.048 Uiso 1 1 d D U . . .
O45 O 0.1441(3) 0.65010(18) 0.78148(12) 0.0301(6) Uani 1 1 d D . . . .
H45A H 0.209(4) 0.621(3) 0.765(2) 0.045 Uiso 1 1 d D U . . .
H45B H 0.157(5) 0.6994(19) 0.767(2) 0.045 Uiso 1 1 d D U . . .
O35 O 0.3733(3) 0.72658(17) 0.61739(12) 0.0344(6) Uani 1 1 d . . . . .
O29 O 0.2511(3) 0.52085(17) 0.46569(12) 0.0344(6) Uani 1 1 d . . . . .
N18 N 0.4421(3) 0.48160(18) 0.65990(12) 0.0216(6) Uani 1 1 d . . . . .
H18 H 0.451936 0.473705 0.621335 0.026 Uiso 1 1 calc R U . . .
O46 O 0.9171(3) 0.55308(19) 0.82569(12) 0.0370(7) Uani 1 1 d D . . . .
H46A H 0.842(4) 0.538(4) 0.809(2) 0.056 Uiso 1 1 d D U . . .
H46B H 0.970(5) 0.579(3) 0.801(2) 0.056 Uiso 1 1 d D U . . .
N9 N 0.5810(3) 0.46239(18) 0.45442(13) 0.0233(6) Uani 1 1 d . . . . .
H9 H 0.581612 0.457042 0.415390 0.028 Uiso 1 1 calc R U . . .
N12 N 0.5197(3) 0.62589(17) 0.49156(12) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.492971 0.609909 0.455936 0.026 Uiso 1 1 calc R U . . .
N15 N 0.3252(3) 0.59935(18) 0.58030(12) 0.0218(6) Uani 1 1 d . . . . .
H15 H 0.333326 0.565470 0.549760 0.026 Uiso 1 1 calc R U . . .
N27 N 0.3160(3) 0.41714(19) 0.40533(13) 0.0249(6) Uani 1 1 d . . . . .
H27 H 0.320760 0.397005 0.368934 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3474(3) 0.5344(2) 0.67933(14) 0.0213(6) Uani 1 1 d . . . . .
N32 N 0.6859(3) 0.55375(19) 0.69347(15) 0.0299(7) Uani 1 1 d . . . . .
H32A H 0.756085 0.583784 0.704962 0.036 Uiso 1 1 calc R U . . .
H32B H 0.640520 0.567398 0.661100 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6200(3) 0.5841(2) 0.51919(14) 0.0206(6) Uani 1 1 d . . . . .
C19 C 0.5299(3) 0.4365(2) 0.70150(14) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.472878 0.419967 0.736471 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2506(3) 0.5718(2) 0.63279(14) 0.0219(6) Uani 1 1 d . . . . .
H16 H 0.207436 0.621895 0.651124 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3811(3) 0.6742(2) 0.57727(15) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.6487(4) 0.4882(2) 0.72484(15) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.4847(4) 0.4244(2) 0.48690(15) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.3741(4) 0.2768(2) 0.70432(16) 0.0258(7) Uani 1 1 d . . . . .
C28 C 0.2514(4) 0.4899(2) 0.41578(16) 0.0268(7) Uani 1 1 d . . . . .
O47 O 1.0073(4) 0.3911(3) 0.86307(16) 0.0562(9) Uani 1 1 d G . . . .
H47A H 1.042117 0.420211 0.834207 0.084 Uiso 1 1 d G U . . .
H47B H 0.944631 0.361159 0.846077 0.084 Uiso 1 1 d G U . . .
C10 C 0.6844(3) 0.5123(2) 0.48379(15) 0.0242(7) Uani 1 1 d . . . . .
H10 H 0.735050 0.476047 0.512345 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1350(3) 0.5121(2) 0.61494(15) 0.0259(7) Uani 1 1 d . . . . .
H38 H 0.175404 0.464985 0.591948 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5841(3) 0.3573(2) 0.67260(16) 0.0234(7) Uani 1 1 d . . . . .
H20A H 0.637707 0.372534 0.636850 0.028 Uiso 1 1 calc R U . . .
H20B H 0.646777 0.329590 0.700904 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4736(3) 0.2957(2) 0.65428(15) 0.0240(7) Uani 1 1 d . . . . .
H1 H 0.420646 0.321249 0.620913 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3772(4) 0.3728(2) 0.45462(16) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.303560 0.358929 0.483773 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2344(4) 0.2813(3) 0.69453(19) 0.0338(8) Uani 1 1 d . . . . .
H22 H 0.201542 0.294584 0.655860 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4190(4) 0.2587(2) 0.76196(18) 0.0329(8) Uani 1 1 d . . . . .
H26 H 0.514048 0.255389 0.769866 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4546(4) 0.6970(2) 0.51943(15) 0.0238(7) Uani 1 1 d . . . . .
H13 H 0.526115 0.739278 0.528636 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7865(4) 0.5470(2) 0.43861(18) 0.0305(8) Uani 1 1 d . . . . .
H42A H 0.823595 0.501548 0.414610 0.046 Uiso 1 1 calc R U . . .
H42B H 0.860870 0.574921 0.459790 0.046 Uiso 1 1 calc R U . . .
H42C H 0.740333 0.586857 0.412492 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3523(4) 0.7350(3) 0.47637(17) 0.0322(8) Uani 1 1 d . . . . .
H43A H 0.400649 0.757741 0.441834 0.048 Uiso 1 1 calc R U . . .
H43B H 0.302099 0.779467 0.496488 0.048 Uiso 1 1 calc R U . . .
H43C H 0.288128 0.692208 0.463055 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3260(5) 0.2455(2) 0.80809(19) 0.0390(9) Uani 1 1 d . . . . .
H25 H 0.357857 0.232932 0.847041 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4375(4) 0.2913(2) 0.43134(16) 0.0278(7) Uani 1 1 d . . . . .
H6A H 0.500615 0.304038 0.398133 0.033 Uiso 1 1 calc R U . . .
H6B H 0.362677 0.256878 0.415096 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0629(4) 0.4769(2) 0.66996(17) 0.0295(7) Uani 1 1 d . . . . .
H39A H 0.130979 0.448743 0.695477 0.035 Uiso 1 1 calc R U . . .
H39B H 0.023559 0.523300 0.693190 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1887(5) 0.2506(3) 0.7972(2) 0.0418(10) Uani 1 1 d . . . . .
H24 H 0.125361 0.243096 0.828759 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3901(4) 0.2006(2) 0.53649(17) 0.0292(7) Uani 1 1 d . . . . .
H4A H 0.335076 0.249795 0.547298 0.035 Uiso 1 1 calc R U . . .
H4B H 0.329842 0.160634 0.515748 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4478(4) 0.1605(2) 0.59316(18) 0.0309(8) Uani 1 1 d . . . . .
H3A H 0.370638 0.142610 0.618559 0.037 Uiso 1 1 calc R U . . .
H3B H 0.499244 0.110116 0.581676 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5414(4) 0.2163(2) 0.63011(17) 0.0295(7) Uani 1 1 d . . . . .
H2A H 0.620368 0.232428 0.605198 0.035 Uiso 1 1 calc R U . . .
H2B H 0.576741 0.183846 0.664220 0.035 Uiso 1 1 calc R U . . .
C40 C -0.0501(4) 0.4158(3) 0.6547(2) 0.0376(9) Uani 1 1 d . . . . .
H40A H -0.013889 0.372481 0.628442 0.056 Uiso 1 1 calc R U . . .
H40B H -0.124303 0.445087 0.634417 0.056 Uiso 1 1 calc R U . . .
H40C H -0.084707 0.390445 0.691382 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0345(4) 0.5580(3) 0.5746(2) 0.0429(10) Uani 1 1 d . . . . .
H41A H -0.015284 0.599400 0.598038 0.064 Uiso 1 1 calc R U . . .
H41B H -0.030158 0.518288 0.557453 0.064 Uiso 1 1 calc R U . . .
H41C H 0.084548 0.585738 0.542488 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1813(4) 0.5305(3) 0.36391(18) 0.0351(8) Uani 1 1 d . . . . .
H30A H 0.091113 0.550199 0.376350 0.053 Uiso 1 1 calc R U . . .
H30B H 0.171062 0.490300 0.331487 0.053 Uiso 1 1 calc R U . . .
H30C H 0.235925 0.577634 0.350051 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1425(4) 0.2669(3) 0.7400(2) 0.0426(10) Uani 1 1 d . . . . .
H23 H 0.047405 0.268130 0.732012 0.051 Uiso 1 1 calc R U . . .


_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
S5 C6 1.813(4) . ?
S5 C4 1.825(4) . ?
O34 C17 1.237(4) . ?
O37 C11 1.230(4) . ?
O36 C8 1.238(4) . ?
O33 C31 1.237(4) . ?
O44 H44A 0.88(2) . ?
O44 H44B 0.88(3) . ?
O45 H45A 0.87(2) . ?
O45 H45B 0.87(3) . ?
O35 C14 1.237(4) . ?
O29 C28 1.226(4) . ?
N18 H18 0.8800 . ?
N18 C17 1.333(4) . ?
N18 C19 1.463(4) . ?
O46 H46A 0.86(3) . ?
O46 H46B 0.87(3) . ?
N9 H9 0.8800 . ?
N9 C8 1.341(5) . ?
N9 C10 1.453(4) . ?
N12 H12 0.8800 . ?
N12 C11 1.344(4) . ?
N12 C13 1.453(4) . ?
N15 H15 0.8800 . ?
N15 C16 1.456(4) . ?
N15 C14 1.328(5) . ?
N27 H27 0.8800 . ?
N27 C28 1.354(5) . ?
N27 C7 1.448(5) . ?
C17 C16 1.535(4) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N32 C31 1.322(5) . ?
C11 C10 1.539(5) . ?
C19 H19 1.0000 . ?
C19 C31 1.525(5) . ?
C19 C20 1.529(5) . ?
C16 H16 1.0000 . ?
C16 C38 1.541(5) . ?
C14 C13 1.530(5) . ?
C8 C7 1.526(5) . ?
C21 C1 1.518(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.397(5) . ?
C28 C30 1.502(5) . ?
O47 H47A 0.8695 . ?
O47 H47B 0.8699 . ?
C10 H10 1.0000 . ?
C10 C42 1.531(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.532(5) . ?
C38 C41 1.529(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C1 1.526(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.541(5) . ?
C7 H7 1.0000 . ?
C7 C6 1.532(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(6) . ?
C13 H13 1.0000 . ?
C13 C43 1.522(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.371(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.535(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23 0.9500 . ?

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 S5 C4 101.40(17) . . ?
H44A O44 H44B 95(4) . . ?
H45A O45 H45B 103(4) . . ?
C17 N18 H18 119.4 . . ?
C17 N18 C19 121.2(3) . . ?
C19 N18 H18 119.4 . . ?
H46A O46 H46B 112(5) . . ?
C8 N9 H9 120.1 . . ?
C8 N9 C10 119.9(3) . . ?
C10 N9 H9 120.1 . . ?
C11 N12 H12 119.4 . . ?
C11 N12 C13 121.2(3) . . ?
C13 N12 H12 119.4 . . ?
C16 N15 H15 119.1 . . ?
C14 N15 H15 119.1 . . ?
C14 N15 C16 121.7(3) . . ?
C28 N27 H27 120.3 . . ?
C28 N27 C7 119.3(3) . . ?
C7 N27 H27 120.3 . . ?
O34 C17 N18 122.1(3) . . ?
O34 C17 C16 120.5(3) . . ?
N18 C17 C16 117.3(3) . . ?
H32A N32 H32B 120.0 . . ?
C31 N32 H32A 120.0 . . ?
C31 N32 H32B 120.0 . . ?
O37 C11 N12 122.6(3) . . ?
O37 C11 C10 121.3(3) . . ?
N12 C11 C10 116.0(3) . . ?
N18 C19 H19 107.7 . . ?
N18 C19 C31 113.5(3) . . ?
N18 C19 C20 110.4(3) . . ?
C31 C19 H19 107.7 . . ?
C31 C19 C20 109.6(3) . . ?
C20 C19 H19 107.7 . . ?
N15 C16 C17 111.1(3) . . ?
N15 C16 H16 107.4 . . ?
N15 C16 C38 110.5(3) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C38 112.7(3) . . ?
C38 C16 H16 107.4 . . ?
O35 C14 N15 123.9(3) . . ?
O35 C14 C13 118.9(3) . . ?
N15 C14 C13 117.2(3) . . ?
O33 C31 N32 123.0(3) . . ?
O33 C31 C19 119.3(3) . . ?
N32 C31 C19 117.7(3) . . ?
O36 C8 N9 121.3(3) . . ?
O36 C8 C7 120.2(3) . . ?
N9 C8 C7 118.5(3) . . ?
C22 C21 C1 120.4(3) . . ?
C22 C21 C26 117.9(4) . . ?
C26 C21 C1 121.6(3) . . ?
O29 C28 N27 120.8(3) . . ?
O29 C28 C30 122.0(4) . . ?
N27 C28 C30 117.3(3) . . ?
H47A O47 H47B 104.5 . . ?
N9 C10 C11 111.4(3) . . ?
N9 C10 H10 108.2 . . ?
N9 C10 C42 111.0(3) . . ?
C11 C10 H10 108.2 . . ?
C42 C10 C11 109.6(3) . . ?
C42 C10 H10 108.2 . . ?
C16 C38 H38 108.5 . . ?
C39 C38 C16 111.2(3) . . ?
C39 C38 H38 108.5 . . ?
C41 C38 C16 109.0(3) . . ?
C41 C38 H38 108.5 . . ?
C41 C38 C39 111.0(3) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C1 C20 C19 114.3(3) . . ?
C1 C20 H20A 108.7 . . ?
C1 C20 H20B 108.7 . . ?
C21 C1 C20 112.8(3) . . ?
C21 C1 H1 107.6 . . ?
C21 C1 C2 111.7(3) . . ?
C20 C1 H1 107.6 . . ?
C20 C1 C2 109.2(3) . . ?
C2 C1 H1 107.6 . . ?
N27 C7 C8 112.3(3) . . ?
N27 C7 H7 108.1 . . ?
N27 C7 C6 108.8(3) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C6 111.3(3) . . ?
C6 C7 H7 108.1 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
N12 C13 C14 112.5(3) . . ?
N12 C13 H13 108.6 . . ?
N12 C13 C43 109.5(3) . . ?
C14 C13 H13 108.6 . . ?
C43 C13 C14 108.9(3) . . ?
C43 C13 H13 108.6 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
S5 C6 H6A 108.7 . . ?
S5 C6 H6B 108.7 . . ?
C7 C6 S5 114.3(2) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.2(3) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
S5 C4 H4A 109.6 . . ?
S5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 S5 110.2(3) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 C4 115.0(3) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 C1 114.9(3) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?

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
S5 C4 C3 C2 60.2(4) . . . . ?
O34 C17 C16 N15 136.0(3) . . . . ?
O34 C17 C16 C38 -99.4(4) . . . . ?
O37 C11 C10 N9 138.1(3) . . . . ?
O37 C11 C10 C42 -98.7(4) . . . . ?
O36 C8 C7 N27 132.0(3) . . . . ?
O36 C8 C7 C6 -105.7(4) . . . . ?
O35 C14 C13 N12 149.1(3) . . . . ?
O35 C14 C13 C43 -89.3(4) . . . . ?
N18 C17 C16 N15 -45.1(4) . . . . ?
N18 C17 C16 C38 79.5(4) . . . . ?
N18 C19 C31 O33 161.5(3) . . . . ?
N18 C19 C31 N32 -20.7(4) . . . . ?
N18 C19 C20 C1 -61.3(4) . . . . ?
N9 C8 C7 N27 -49.3(4) . . . . ?
N9 C8 C7 C6 73.0(4) . . . . ?
N12 C11 C10 N9 -43.9(4) . . . . ?
N12 C11 C10 C42 79.3(4) . . . . ?
N15 C16 C38 C39 175.3(3) . . . . ?
N15 C16 C38 C41 -61.9(4) . . . . ?
N15 C14 C13 N12 -33.2(4) . . . . ?
N15 C14 C13 C43 88.5(4) . . . . ?
N27 C7 C6 S5 176.0(2) . . . . ?
C17 N18 C19 C31 -80.1(4) . . . . ?
C17 N18 C19 C20 156.3(3) . . . . ?
C17 C16 C38 C39 50.4(4) . . . . ?
C17 C16 C38 C41 173.1(3) . . . . ?
C11 N12 C13 C14 -62.5(4) . . . . ?
C11 N12 C13 C43 176.2(3) . . . . ?
C19 N18 C17 O34 5.1(5) . . . . ?
C19 N18 C17 C16 -173.9(3) . . . . ?
C19 C20 C1 C21 -51.0(4) . . . . ?
C19 C20 C1 C2 -175.9(3) . . . . ?
C16 N15 C14 O35 -1.2(5) . . . . ?
C16 N15 C14 C13 -178.9(3) . . . . ?
C16 C38 C39 C40 -178.6(3) . . . . ?
C14 N15 C16 C17 -86.2(4) . . . . ?
C14 N15 C16 C38 148.0(3) . . . . ?
C31 C19 C20 C1 173.0(3) . . . . ?
C8 N9 C10 C11 -59.6(4) . . . . ?
C8 N9 C10 C42 177.9(3) . . . . ?
C8 C7 C6 S5 51.7(4) . . . . ?
C21 C1 C2 C3 72.1(4) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C21 C26 C25 C24 -0.4(6) . . . . ?
C28 N27 C7 C8 -58.8(4) . . . . ?
C28 N27 C7 C6 177.5(3) . . . . ?
C10 N9 C8 O36 -1.6(5) . . . . ?
C10 N9 C8 C7 179.7(3) . . . . ?
C20 C19 C31 O33 -74.5(4) . . . . ?
C20 C19 C31 N32 103.2(4) . . . . ?
C20 C1 C2 C3 -162.4(3) . . . . ?
C1 C21 C22 C23 -177.9(4) . . . . ?
C1 C21 C26 C25 176.8(3) . . . . ?
C7 N27 C28 O29 4.3(5) . . . . ?
C7 N27 C28 C30 -175.9(3) . . . . ?
C22 C21 C1 C20 130.1(4) . . . . ?
C22 C21 C1 C2 -106.4(4) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C26 C21 C1 C20 -46.4(4) . . . . ?
C26 C21 C1 C2 77.0(4) . . . . ?
C26 C21 C22 C23 -1.2(6) . . . . ?
C26 C25 C24 C23 1.6(7) . . . . ?
C13 N12 C11 O37 0.4(5) . . . . ?
C13 N12 C11 C10 -177.6(3) . . . . ?
C25 C24 C23 C22 -2.7(7) . . . . ?
C6 S5 C4 C3 -170.8(3) . . . . ?
C4 S5 C6 C7 67.5(3) . . . . ?
C4 C3 C2 C1 61.3(4) . . . . ?
C41 C38 C39 C40 59.9(4) . . . . ?

_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 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.427
####################################################################### 
# 
# 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_aav-r-0416-cube_auto
_database_code_depnum_ccdc_archive 'CCDC 2292339'
loop_
_audit_author_name
_audit_author_address
'sun jinming'
;PKU
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_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         'C29 H44 N6 O6 S, 4(H2 O)'
_chemical_formula_sum            'C29 H52 N6 O10 S'
_chemical_formula_weight         676.30
_chemical_absolute_configuration unK
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.64330(10)
_cell_length_b                   16.0251(2)
_cell_length_c                   22.6439(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3499.27(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.532
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    146.00 172.00   0.50    0.57    --  105.63  41.00-107.00   52
  2  ω     44.00  73.00   0.50    0.57    --  105.63 -61.00 -90.00   58
  3  ω     42.00 104.00   0.50    0.57    --  105.63-128.00  43.00  124
  4  ω    -14.00  22.00   0.50    0.14    --   46.55 -19.00 -60.00   72
  5  ω    -25.00  28.00   0.50    0.14    --   46.55 -19.00-180.00  106
  6  ω   -145.00 -92.00   0.50    0.57    -- -104.00 -30.00 -30.00  106
  7  ω   -165.00 -84.00   0.50    0.57    -- -104.00 -80.00 -72.00  162
  8  ω   -106.00 -66.00   0.50    0.14    --  -46.55-141.00-127.00   80
  9  ω   -143.00-117.00   0.50    0.57    -- -104.00-128.00  43.00   52
 10  ω   -145.00-101.00   0.50    0.57    -- -104.00 -61.00 -30.00   88
 11  ω    -67.00 -32.00   0.50    0.57    -- -104.00  61.00  60.00   70
 12  ω    -67.00 -31.00   0.50    0.57    -- -104.00  61.00 120.00   72
 13  ω    -66.00 -35.00   0.50    0.57    -- -104.00  61.00 150.00   62
 14  ω    -88.00 -41.00   0.50    0.57    -- -104.00  77.00 120.00   94
 15  ω    -64.00 -31.00   0.50    0.57    -- -104.00  61.00 -30.00   66
 16  ω   -101.00 -31.00   0.50    0.57    -- -104.00  77.00-150.00  140
 17  ω    -59.00 -31.00   0.50    0.57    -- -104.00  61.00-120.00   56
 18  ω    -42.00  26.00   0.50    0.14    --  -46.55  41.00-107.00  136
 19  ω    -20.00   7.00   0.50    0.14    --  -46.55  19.00-150.00   54
 20  ω    -22.00  12.00   0.50    0.14    --  -46.55  19.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0828391000
_diffrn_orient_matrix_UB_12      -0.0808963000
_diffrn_orient_matrix_UB_13      0.0106484000
_diffrn_orient_matrix_UB_21      0.0062263000
_diffrn_orient_matrix_UB_22      0.0152878000
_diffrn_orient_matrix_UB_23      0.0670998000
_diffrn_orient_matrix_UB_31      -0.1364324000
_diffrn_orient_matrix_UB_32      0.0496876000
_diffrn_orient_matrix_UB_33      -0.0034088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                6717
_reflns_number_total             7023
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O43-H43A = O43-H43B
 0.87 with sigma of 0.02
 O44-H44A = O44-H44B
 0.87 with sigma of 0.02
 O45-H45A = O45-H45B
 0.87 with sigma of 0.02
 H44A-H44B
 1.38 with sigma of 0.04
 H43A-H43B
 1.38 with sigma of 0.04
 H45A-H45B
 1.38 with sigma of 0.04
2.a Free rotating group:
 O46(H46A,H46B)
2.b Ternary CH refined with riding coordinates:
 C15(H15), C3(H3), C6(H6), C12(H12), C9(H9), C38(H38), C1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C2(H2A,H2B), C18(H18A,H18B), C20(H20A,H20B)
2.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N7(H7), N13(H13), N10(H10), N27(H27), C26(H26), C22(H22), C25(H25),
 C23(H23), C24(H24)
2.e X=CH2 refined with riding coordinates:
 N32(H32A,H32B)
2.f Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C)
;
_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
S17 S 0.48817(7) 0.77170(4) 0.46029(3) 0.02672(16) Uani 1 1 d . . . . .
O36 O 0.5130(2) 0.57619(12) 0.52544(8) 0.0247(4) Uani 1 1 d . . . . .
O35 O 0.3372(2) 0.40370(12) 0.55969(9) 0.0243(4) Uani 1 1 d . . . . .
O34 O 0.6505(2) 0.46474(13) 0.72165(8) 0.0269(4) Uani 1 1 d . . . . .
O43 O 0.8479(2) 0.36740(14) 0.77019(9) 0.0283(4) Uani 1 1 d D . . . .
H43A H 0.784(4) 0.396(2) 0.7519(17) 0.042 Uiso 1 1 d D U . . .
H43B H 0.834(4) 0.3200(17) 0.7529(17) 0.042 Uiso 1 1 d D U . . .
O33 O 0.2759(2) 0.55618(13) 0.75237(9) 0.0289(4) Uani 1 1 d . . . . .
O29 O 0.7599(2) 0.47367(13) 0.45605(9) 0.0300(4) Uani 1 1 d . . . . .
O37 O 0.6198(2) 0.28488(13) 0.61562(9) 0.0309(5) Uani 1 1 d . . . . .
O44 O 0.7901(2) 0.21844(13) 0.70433(9) 0.0300(4) Uani 1 1 d D . . . .
H44A H 0.735(4) 0.239(2) 0.6779(15) 0.045 Uiso 1 1 d D U . . .
H44B H 0.760(4) 0.1713(18) 0.7157(18) 0.045 Uiso 1 1 d D U . . .
O45 O 0.0730(2) 0.46833(15) 0.81221(9) 0.0338(5) Uani 1 1 d D . . . .
H45A H 0.138(4) 0.487(3) 0.7886(17) 0.051 Uiso 1 1 d D U . . .
H45B H 0.024(4) 0.433(2) 0.7915(17) 0.051 Uiso 1 1 d D U . . .
N4 N 0.5504(2) 0.53206(14) 0.64561(10) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.542910 0.537163 0.607049 0.024 Uiso 1 1 calc R U . . .
N7 N 0.6769(2) 0.40764(15) 0.57266(10) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.673935 0.438139 0.540363 0.025 Uiso 1 1 calc R U . . .
N13 N 0.4198(2) 0.53350(14) 0.43964(10) 0.0205(4) Uani 1 1 d . . . . .
H13 H 0.421297 0.535564 0.400813 0.025 Uiso 1 1 calc R U . . .
N10 N 0.4805(2) 0.37245(13) 0.48422(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.507462 0.384275 0.448046 0.025 Uiso 1 1 calc R U . . .
N27 N 0.6895(2) 0.56997(15) 0.39055(10) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.682631 0.585496 0.353392 0.027 Uiso 1 1 calc R U . . .
N32 N 0.2888(3) 0.47083(17) 0.67351(11) 0.0303(5) Uani 1 1 d . . . . .
H32A H 0.213891 0.443305 0.684087 0.036 Uiso 1 1 calc R U . . .
H32B H 0.333497 0.456716 0.641118 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6439(3) 0.47918(16) 0.66825(12) 0.0200(5) Uani 1 1 d . . . . .
C31 C 0.3344(3) 0.53348(18) 0.70631(12) 0.0230(5) Uani 1 1 d . . . . .
O46 O -0.0118(3) 0.62835(17) 0.85640(11) 0.0461(6) Uani 1 1 d G . . . .
H46A H -0.006083 0.582018 0.836474 0.069 Uiso 1 1 d G U . . .
H46B H 0.045530 0.661989 0.838701 0.069 Uiso 1 1 d G U . . .
C11 C 0.3791(3) 0.41751(16) 0.50934(12) 0.0193(5) Uani 1 1 d . . . . .
C14 C 0.5146(3) 0.57447(15) 0.47122(11) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.6167(3) 0.33239(17) 0.57307(12) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.6283(3) 0.62056(17) 0.43688(12) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.703545 0.635399 0.465416 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4609(3) 0.58118(16) 0.68397(11) 0.0207(5) Uani 1 1 d . . . . .
H3 H 0.516614 0.599060 0.718999 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7570(3) 0.49899(18) 0.40477(12) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.7474(3) 0.43985(17) 0.62477(11) 0.0208(5) Uani 1 1 d . . . . .
H6 H 0.791129 0.391235 0.645246 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3135(3) 0.48520(17) 0.47023(12) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.259665 0.523968 0.496174 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7645(3) 0.72762(19) 0.68201(14) 0.0283(6) Uani 1 1 d . . . . .
H26 H 0.804379 0.708677 0.646075 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5462(3) 0.30449(17) 0.51597(12) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.473408 0.262475 0.526190 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5745(3) 0.70188(18) 0.40940(13) 0.0243(6) Uani 1 1 d . . . . .
H16A H 0.509118 0.687625 0.377253 0.029 Uiso 1 1 calc R U . . .
H16B H 0.653769 0.731832 0.391406 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6221(3) 0.74044(17) 0.68514(13) 0.0261(6) Uani 1 1 d . . . . .
C41 C 0.2129(3) 0.44549(18) 0.42603(13) 0.0268(6) Uani 1 1 d . . . . .
H41A H 0.176778 0.488590 0.399475 0.040 Uiso 1 1 calc R U . . .
H41B H 0.135901 0.419481 0.447431 0.040 Uiso 1 1 calc R U . . .
H41C H 0.261846 0.402982 0.402915 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5730(3) 0.84407(18) 0.56474(14) 0.0294(6) Uani 1 1 d . . . . .
H19A H 0.528411 0.896108 0.550813 0.035 Uiso 1 1 calc R U . . .
H19B H 0.652274 0.860059 0.590137 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8638(3) 0.50051(18) 0.60858(12) 0.0251(6) Uani 1 1 d . . . . .
H38 H 0.823079 0.547833 0.585618 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4111(3) 0.65971(17) 0.65184(13) 0.0239(6) Uani 1 1 d . . . . .
H2A H 0.346865 0.690639 0.677976 0.029 Uiso 1 1 calc R U . . .
H2B H 0.358762 0.642891 0.616176 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6531(3) 0.2624(2) 0.47601(14) 0.0316(6) Uani 1 1 d . . . . .
H42A H 0.605982 0.237327 0.442015 0.047 Uiso 1 1 calc R U . . .
H42B H 0.701786 0.218864 0.498224 0.047 Uiso 1 1 calc R U . . .
H42C H 0.720056 0.304039 0.462158 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6281(3) 0.79655(18) 0.51145(13) 0.0263(6) Uani 1 1 d . . . . .
H18A H 0.673093 0.744309 0.524801 0.032 Uiso 1 1 calc R U . . .
H18B H 0.698814 0.830792 0.490999 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9322(3) 0.5357(2) 0.66402(13) 0.0303(6) Uani 1 1 d . . . . .
H40A H 0.862685 0.565032 0.687778 0.045 Uiso 1 1 calc R U . . .
H40B H 1.005878 0.574627 0.652707 0.045 Uiso 1 1 calc R U . . .
H40C H 0.971969 0.489883 0.687196 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5298(3) 0.71817(17) 0.63336(12) 0.0237(5) Uani 1 1 d . . . . .
H1 H 0.588018 0.687630 0.603906 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4683(3) 0.79510(18) 0.60211(14) 0.0288(6) Uani 1 1 d . . . . .
H20A H 0.391313 0.776638 0.576286 0.035 Uiso 1 1 calc R U . . .
H20B H 0.428803 0.832934 0.632308 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8261(3) 0.4527(2) 0.35509(14) 0.0328(6) Uani 1 1 d . . . . .
H30A H 0.913911 0.429000 0.369027 0.049 Uiso 1 1 calc R U . . .
H30B H 0.844295 0.491262 0.322398 0.049 Uiso 1 1 calc R U . . .
H30C H 0.765279 0.407673 0.341452 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5672(3) 0.7694(2) 0.73837(15) 0.0358(7) Uani 1 1 d . . . . .
H22 H 0.470640 0.780325 0.741189 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8493(3) 0.7420(2) 0.73041(15) 0.0353(7) Uani 1 1 d . . . . .
H25 H 0.946466 0.733333 0.727301 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9725(3) 0.4573(2) 0.57021(14) 0.0356(7) Uani 1 1 d . . . . .
H39A H 1.013550 0.410752 0.592196 0.053 Uiso 1 1 calc R U . . .
H39B H 1.045140 0.497276 0.559572 0.053 Uiso 1 1 calc R U . . .
H39C H 0.928390 0.436001 0.534229 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6509(4) 0.7826(2) 0.78707(15) 0.0406(8) Uani 1 1 d . . . . .
H23 H 0.611234 0.800949 0.823205 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7926(4) 0.7690(2) 0.78324(15) 0.0392(7) Uani 1 1 d . . . . .
H24 H 0.850396 0.778077 0.816609 0.047 Uiso 1 1 calc R U . . .


_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
S17 C16 1.809(3) . ?
S17 C18 1.823(3) . ?
O36 C14 1.228(3) . ?
O35 C11 1.230(3) . ?
O34 C5 1.233(3) . ?
O43 H43A 0.87(2) . ?
O43 H43B 0.86(2) . ?
O33 C31 1.241(3) . ?
O29 C28 1.230(3) . ?
O37 C8 1.228(3) . ?
O44 H44A 0.87(2) . ?
O44 H44B 0.85(2) . ?
O45 H45A 0.87(2) . ?
O45 H45B 0.87(2) . ?
N4 H4 0.8800 . ?
N4 C5 1.339(3) . ?
N4 C3 1.455(3) . ?
N7 H7 0.8800 . ?
N7 C8 1.339(4) . ?
N7 C6 1.456(3) . ?
N13 H13 0.8800 . ?
N13 C14 1.334(3) . ?
N13 C12 1.460(3) . ?
N10 H10 0.8800 . ?
N10 C11 1.342(3) . ?
N10 C9 1.451(3) . ?
N27 H27 0.8800 . ?
N27 C15 1.451(4) . ?
N27 C28 1.349(4) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N32 C31 1.324(4) . ?
C5 C6 1.537(4) . ?
C31 C3 1.526(4) . ?
O46 H46A 0.8705 . ?
O46 H46B 0.8699 . ?
C11 C12 1.537(4) . ?
C14 C15 1.534(4) . ?
C8 C9 1.527(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(4) . ?
C3 H3 1.0000 . ?
C3 C2 1.531(4) . ?
C28 C30 1.504(4) . ?
C6 H6 1.0000 . ?
C6 C38 1.530(4) . ?
C12 H12 1.0000 . ?
C12 C41 1.532(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.390(4) . ?
C26 C25 1.387(4) . ?
C9 H9 1.0000 . ?
C9 C42 1.528(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C1 1.515(4) . ?
C21 C22 1.396(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.523(4) . ?
C19 C20 1.534(4) . ?
C38 H38 1.0000 . ?
C38 C40 1.526(4) . ?
C38 C39 1.527(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.537(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1 H1 1.0000 . ?
C1 C20 1.540(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?

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
C16 S17 C18 101.48(14) . . ?
H43A O43 H43B 98(3) . . ?
H44A O44 H44B 110(4) . . ?
H45A O45 H45B 106(4) . . ?
C5 N4 H4 119.6 . . ?
C5 N4 C3 120.9(2) . . ?
C3 N4 H4 119.6 . . ?
C8 N7 H7 119.5 . . ?
C8 N7 C6 121.1(2) . . ?
C6 N7 H7 119.5 . . ?
C14 N13 H13 120.4 . . ?
C14 N13 C12 119.2(2) . . ?
C12 N13 H13 120.4 . . ?
C11 N10 H10 119.6 . . ?
C11 N10 C9 120.8(2) . . ?
C9 N10 H10 119.6 . . ?
C15 N27 H27 120.2 . . ?
C28 N27 H27 120.2 . . ?
C28 N27 C15 119.6(2) . . ?
H32A N32 H32B 120.0 . . ?
C31 N32 H32A 120.0 . . ?
C31 N32 H32B 120.0 . . ?
O34 C5 N4 121.9(2) . . ?
O34 C5 C6 121.2(2) . . ?
N4 C5 C6 116.8(2) . . ?
O33 C31 N32 122.9(3) . . ?
O33 C31 C3 119.7(2) . . ?
N32 C31 C3 117.3(2) . . ?
H46A O46 H46B 104.5 . . ?
O35 C11 N10 122.4(2) . . ?
O35 C11 C12 121.7(2) . . ?
N10 C11 C12 115.8(2) . . ?
O36 C14 N13 122.6(2) . . ?
O36 C14 C15 120.3(2) . . ?
N13 C14 C15 117.1(2) . . ?
O37 C8 N7 123.6(3) . . ?
O37 C8 C9 119.6(3) . . ?
N7 C8 C9 116.8(2) . . ?
N27 C15 C14 112.8(2) . . ?
N27 C15 H15 107.8 . . ?
N27 C15 C16 108.6(2) . . ?
C14 C15 H15 107.8 . . ?
C14 C15 C16 111.9(2) . . ?
C16 C15 H15 107.8 . . ?
N4 C3 C31 113.6(2) . . ?
N4 C3 H3 108.1 . . ?
N4 C3 C2 110.3(2) . . ?
C31 C3 H3 108.1 . . ?
C31 C3 C2 108.6(2) . . ?
C2 C3 H3 108.1 . . ?
O29 C28 N27 120.9(3) . . ?
O29 C28 C30 122.2(3) . . ?
N27 C28 C30 116.8(2) . . ?
N7 C6 C5 111.2(2) . . ?
N7 C6 H6 107.2 . . ?
N7 C6 C38 111.9(2) . . ?
C5 C6 H6 107.2 . . ?
C38 C6 C5 111.7(2) . . ?
C38 C6 H6 107.2 . . ?
N13 C12 C11 111.0(2) . . ?
N13 C12 H12 108.3 . . ?
N13 C12 C41 110.8(2) . . ?
C11 C12 H12 108.3 . . ?
C41 C12 C11 110.1(2) . . ?
C41 C12 H12 108.3 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
N10 C9 C8 113.2(2) . . ?
N10 C9 H9 108.3 . . ?
N10 C9 C42 109.4(2) . . ?
C8 C9 H9 108.3 . . ?
C8 C9 C42 109.3(2) . . ?
C42 C9 H9 108.3 . . ?
S17 C16 H16A 108.5 . . ?
S17 C16 H16B 108.5 . . ?
C15 C16 S17 115.0(2) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C26 C21 C1 120.4(3) . . ?
C26 C21 C22 117.8(3) . . ?
C22 C21 C1 121.6(3) . . ?
C12 C41 H41A 109.5 . . ?
C12 C41 H41B 109.5 . . ?
C12 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H19A C19 H19B 107.6 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.3(2) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C6 C38 H38 108.5 . . ?
C40 C38 C6 110.8(2) . . ?
C40 C38 H38 108.5 . . ?
C40 C38 C39 109.8(2) . . ?
C39 C38 C6 110.6(2) . . ?
C39 C38 H38 108.5 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C3 C2 C1 113.4(2) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C9 C42 H42A 109.5 . . ?
C9 C42 H42B 109.5 . . ?
C9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S17 C18 H18A 109.5 . . ?
S17 C18 H18B 109.5 . . ?
C19 C18 S17 110.8(2) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C1 C2 111.7(2) . . ?
C21 C1 H1 107.5 . . ?
C21 C1 C20 113.2(2) . . ?
C2 C1 H1 107.5 . . ?
C2 C1 C20 109.1(2) . . ?
C20 C1 H1 107.5 . . ?
C19 C20 C1 114.2(2) . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C1 C20 H20A 108.7 . . ?
C1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?

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
O36 C14 C15 N27 133.2(3) . . . . ?
O36 C14 C15 C16 -104.0(3) . . . . ?
O35 C11 C12 N13 136.7(2) . . . . ?
O35 C11 C12 C41 -100.3(3) . . . . ?
O34 C5 C6 N7 135.1(3) . . . . ?
O34 C5 C6 C38 -99.0(3) . . . . ?
O33 C31 C3 N4 156.8(3) . . . . ?
O33 C31 C3 C2 -80.0(3) . . . . ?
O37 C8 C9 N10 147.0(3) . . . . ?
O37 C8 C9 C42 -90.8(3) . . . . ?
N4 C5 C6 N7 -47.4(3) . . . . ?
N4 C5 C6 C38 78.4(3) . . . . ?
N4 C3 C2 C1 -61.4(3) . . . . ?
N7 C8 C9 N10 -35.5(3) . . . . ?
N7 C8 C9 C42 86.7(3) . . . . ?
N7 C6 C38 C40 177.9(2) . . . . ?
N7 C6 C38 C39 -60.1(3) . . . . ?
N13 C14 C15 N27 -46.9(3) . . . . ?
N13 C14 C15 C16 75.9(3) . . . . ?
N10 C11 C12 N13 -46.0(3) . . . . ?
N10 C11 C12 C41 77.1(3) . . . . ?
N27 C15 C16 S17 177.71(17) . . . . ?
N32 C31 C3 N4 -25.9(3) . . . . ?
N32 C31 C3 C2 97.2(3) . . . . ?
C5 N4 C3 C31 -81.9(3) . . . . ?
C5 N4 C3 C2 155.9(2) . . . . ?
C5 C6 C38 C40 52.5(3) . . . . ?
C5 C6 C38 C39 174.5(2) . . . . ?
C31 C3 C2 C1 173.5(2) . . . . ?
C11 N10 C9 C8 -60.1(3) . . . . ?
C11 N10 C9 C42 177.8(2) . . . . ?
C14 N13 C12 C11 -59.1(3) . . . . ?
C14 N13 C12 C41 178.3(2) . . . . ?
C14 C15 C16 S17 52.5(3) . . . . ?
C8 N7 C6 C5 -82.5(3) . . . . ?
C8 N7 C6 C38 151.8(2) . . . . ?
C15 N27 C28 O29 4.7(4) . . . . ?
C15 N27 C28 C30 -175.9(2) . . . . ?
C3 N4 C5 O34 6.1(4) . . . . ?
C3 N4 C5 C6 -171.4(2) . . . . ?
C3 C2 C1 C21 -53.6(3) . . . . ?
C3 C2 C1 C20 -179.5(2) . . . . ?
C28 N27 C15 C14 -62.2(3) . . . . ?
C28 N27 C15 C16 173.2(2) . . . . ?
C6 N7 C8 O37 -2.3(4) . . . . ?
C6 N7 C8 C9 -179.7(2) . . . . ?
C12 N13 C14 O36 -3.1(4) . . . . ?
C12 N13 C14 C15 177.0(2) . . . . ?
C26 C21 C1 C2 126.1(3) . . . . ?
C26 C21 C1 C20 -110.4(3) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
C26 C25 C24 C23 -0.9(5) . . . . ?
C9 N10 C11 O35 -0.1(4) . . . . ?
C9 N10 C11 C12 -177.4(2) . . . . ?
C16 S17 C18 C19 -170.6(2) . . . . ?
C21 C26 C25 C24 0.5(5) . . . . ?
C21 C1 C20 C19 73.3(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C2 C1 C20 C19 -161.7(2) . . . . ?
C18 S17 C16 C15 62.8(2) . . . . ?
C18 C19 C20 C1 66.0(3) . . . . ?
C1 C21 C22 C23 174.2(3) . . . . ?
C20 C19 C18 S17 62.4(3) . . . . ?
C22 C21 C1 C2 -50.0(4) . . . . ?
C22 C21 C1 C20 73.6(4) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C25 C26 C21 C1 -175.3(3) . . . . ?
C25 C26 C21 C22 0.9(4) . . . . ?

_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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_aal-r-0425_auto_sx
_database_code_depnum_ccdc_archive 'CCDC 2292343'
loop_
_audit_author_name
_audit_author_address
'sun jinming'
;PKU
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_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         'C30 H46 N6 O6 S'
_chemical_formula_sum            'C30 H46 N6 O6 S'
_chemical_formula_weight         618.79
_chemical_absolute_configuration Unknow
_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 0.0181 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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.47390(10)
_cell_length_b                   10.47390(10)
_cell_length_c                   61.7275(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6771.67(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      68.41
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            40369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.077
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                6302
_reflns_number_total             7029
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      4.144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H18 of N18, H27 of N27, H15 of N15, H9 of N9, {H40A,H40B,
  H40C} of C40, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  {H30A,H30B,H30C} of C30, {H42A,H42B,H42C} of C42, H32A of N32, {H41A,H41B,
  H41C} of C41, {H43A,H43B,H43C} of C43, {H43D,H43E,H43F} of C43A
2. Restrained distances
 H10-H40C
 2.2 with sigma of 0.02
 N12-C13 \\sim N12-C13A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 N12-C43 \\sim N12-C43A
 with sigma of 0.04
 C13-C43 \\sim C13A-C43A
 with sigma of 0.02
 C14-C43 \\sim C14-C43A
 with sigma of 0.04
 N32-H32A \\sim N32-H32B
 with sigma of 0.02
3. Others
 Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C19(H19), C7(H7), C16(H16), C10(H10), C39(H39), C13(H13), C13A(H13A)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C20(H20A,H20B), C3(H3A,H3B), C6(H6A,H6B), C4(H4A,H4B), C38(H38A,
 H38B)
4.c Me refined with riding coordinates:
 C40(H40A,H40B,H40C)
4.d Aromatic/amide H refined with riding coordinates:
 N15(H15), N18(H18), N27(H27), N9(H9), N12(H12), N12(H12A), C26(H26), C22(H22),
  C25(H25), C24(H24), C23(H23)
4.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C43A(H43D,H43E,H43F)
4.f Idealised tetrahedral OH refined as rotating group:
 N32(H32A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S5 S 0.53035(7) 0.93969(7) 0.36205(2) 0.03533(17) Uani 1 1 d . . . . .
O36 O 0.66128(19) 0.74541(18) 0.32200(3) 0.0292(4) Uani 1 1 d . . . . .
O33 O 0.5081(2) 0.1926(2) 0.31067(3) 0.0396(5) Uani 1 1 d . . . . .
N15 N 0.8376(2) 0.6149(2) 0.28376(4) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.830398 0.687374 0.290882 0.037 Uiso 1 1 calc R U . . .
N18 N 0.6979(2) 0.4704(2) 0.31377(4) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.687191 0.553682 0.313448 0.034 Uiso 1 1 calc R U . . .
N27 N 0.8238(2) 1.0296(2) 0.32145(4) 0.0297(5) Uani 1 1 d . . . . .
H27 H 0.816906 1.113186 0.322213 0.036 Uiso 1 1 calc R U . . .
O34 O 0.8254(3) 0.3032(2) 0.30709(5) 0.0630(8) Uani 1 1 d . . . . .
N9 N 0.5788(2) 0.9214(2) 0.30632(4) 0.0273(5) Uani 1 1 d . . . . .
H9 H 0.580373 1.004707 0.304551 0.033 Uiso 1 1 calc R U . . .
O35 O 0.8027(3) 0.5104(2) 0.25237(4) 0.0576(8) Uani 1 1 d . . . . .
O29 O 0.9151(2) 0.8582(2) 0.30627(5) 0.0613(8) Uani 1 1 d . . . . .
N12 N 0.6646(3) 0.8022(3) 0.26946(4) 0.0450(7) Uani 1 1 d D . . . .
H12 H 0.698827 0.876887 0.272443 0.054 Uiso 0.571(16) 1 calc R U P A 1
H12A H 0.674614 0.884502 0.271767 0.054 Uiso 0.429(16) 1 calc R U P A 2
N32 N 0.5243(3) 0.3542(3) 0.28625(4) 0.0402(6) Uani 1 1 d D . . . .
H32A H 0.500374 0.297306 0.277554 0.060 Uiso 1 1 calc DR U . . .
O37 O 0.5265(3) 0.6425(2) 0.27636(5) 0.0642(8) Uani 1 1 d . . . . .
C8 C 0.6571(3) 0.8635(3) 0.32035(4) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.5532(3) 0.5322(3) 0.35541(4) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.632136 0.580182 0.351322 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5405(3) 0.3030(3) 0.30591(5) 0.0316(6) Uani 1 1 d . . . . .
C21 C 0.5901(3) 0.4345(3) 0.37253(4) 0.0294(6) Uani 1 1 d . . . . .
C26 C 0.5056(3) 0.3382(3) 0.37919(5) 0.0328(6) Uani 1 1 d . . . . .
H26 H 0.423887 0.331927 0.372603 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5999(3) 0.3889(3) 0.32318(5) 0.0284(6) Uani 1 1 d . . . . .
H19 H 0.641738 0.332839 0.334201 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7413(3) 0.9480(3) 0.33438(4) 0.0274(6) Uani 1 1 d . . . . .
H7 H 0.797307 0.890826 0.343200 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4563(3) 0.6294(3) 0.36433(5) 0.0309(6) Uani 1 1 d . . . . .
H2A H 0.429119 0.686214 0.352378 0.037 Uiso 1 1 calc R U . . .
H2B H 0.379829 0.582621 0.369443 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5002(3) 0.4694(3) 0.33475(4) 0.0283(6) Uani 1 1 d . . . . .
H20A H 0.426579 0.414754 0.338625 0.034 Uiso 1 1 calc R U . . .
H20B H 0.469314 0.536747 0.324796 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8035(3) 0.4188(3) 0.30567(5) 0.0345(7) Uani 1 1 d . . . . .
C16 C 0.8984(3) 0.5063(3) 0.29424(5) 0.0330(6) Uani 1 1 d . . . . .
H16 H 0.941421 0.454976 0.282694 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5620(3) 0.7528(3) 0.27937(5) 0.0394(8) Uani 1 1 d . . . . .
C3 C 0.5071(3) 0.7116(3) 0.38294(5) 0.0334(6) Uani 1 1 d . . . . .
H3A H 0.434618 0.757802 0.389626 0.040 Uiso 1 1 calc R U . . .
H3B H 0.544157 0.654910 0.394116 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4918(3) 0.8421(3) 0.29422(5) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.443211 0.788904 0.304855 0.042 Uiso 1 1 calc DR U . . .
C14 C 0.7928(4) 0.6070(3) 0.26365(5) 0.0437(8) Uani 1 1 d D . . . .
C6 C 0.6611(3) 1.0280(3) 0.35018(5) 0.0316(6) Uani 1 1 d . . . . .
H6A H 0.626435 1.102999 0.342393 0.038 Uiso 1 1 calc R U . . .
H6B H 0.717099 1.059869 0.361916 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7090(3) 0.4399(3) 0.38233(5) 0.0393(7) Uani 1 1 d . . . . .
H22 H 0.768220 0.503500 0.377951 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9107(3) 0.9758(3) 0.30836(6) 0.0443(8) Uani 1 1 d . . . . .
C25 C 0.5396(3) 0.2522(3) 0.39520(5) 0.0400(7) Uani 1 1 d . . . . .
H25 H 0.481153 0.187725 0.399531 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6081(3) 0.8087(3) 0.37605(5) 0.0348(6) Uani 1 1 d . . . . .
H4A H 0.671121 0.767594 0.366354 0.042 Uiso 1 1 calc R U . . .
H4B H 0.653784 0.841282 0.388960 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6579(4) 0.2596(3) 0.40489(5) 0.0458(8) Uani 1 1 d . . . . .
H24 H 0.680849 0.200452 0.415889 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0002(3) 0.5507(3) 0.30980(5) 0.0392(7) Uani 1 1 d . . . . .
H38A H 1.030325 0.476737 0.318363 0.047 Uiso 1 1 calc R U . . .
H38B H 0.962132 0.612990 0.319999 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7432(4) 0.3534(4) 0.39854(6) 0.0466(8) Uani 1 1 d . . . . .
H23 H 0.824835 0.358961 0.405188 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3954(3) 0.9242(3) 0.28194(6) 0.0469(8) Uani 1 1 d . . . . .
H42A H 0.347098 0.976412 0.292250 0.070 Uiso 1 1 calc R U . . .
H42B H 0.336575 0.868817 0.273929 0.070 Uiso 1 1 calc R U . . .
H42C H 0.440708 0.979902 0.271768 0.070 Uiso 1 1 calc R U . . .
C39 C 1.1145(3) 0.6127(5) 0.29861(6) 0.0582(11) Uani 1 1 d . . . . .
H39 H 1.081669 0.680805 0.288724 0.070 Uiso 1 1 calc R U . . .
C30 C 1.0014(4) 1.0636(4) 0.29679(8) 0.0666(13) Uani 1 1 d . . . . .
H30A H 0.993951 1.050481 0.281119 0.100 Uiso 1 1 calc R U . . .
H30B H 1.088987 1.045123 0.301399 0.100 Uiso 1 1 calc R U . . .
H30C H 0.980349 1.152367 0.300301 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7113(9) 0.7131(8) 0.25288(12) 0.0333(17) Uani 0.571(16) 1 d D . P A 1
H13 H 0.640569 0.677442 0.243848 0.040 Uiso 0.571(16) 1 calc R U P A 1
C41 C 1.1903(4) 0.5182(6) 0.28507(7) 0.0880(19) Uani 1 1 d . . . . .
H41A H 1.221394 0.449027 0.294361 0.132 Uiso 1 1 calc R U . . .
H41B H 1.263001 0.561934 0.278384 0.132 Uiso 1 1 calc R U . . .
H41C H 1.135272 0.482711 0.273723 0.132 Uiso 1 1 calc R U . . .
C40 C 1.1953(4) 0.6752(7) 0.31557(8) 0.099(2) Uani 1 1 d . . . . .
H40A H 1.143091 0.735183 0.323930 0.119 Uiso 1 1 calc R U . . .
H40B H 1.230125 0.609857 0.325290 0.119 Uiso 1 1 calc R U . . .
H40C H 1.265578 0.721327 0.308611 0.119 Uiso 1 1 calc DR U . . .
C43 C 0.8057(10) 0.7913(8) 0.23949(15) 0.057(3) Uani 0.571(16) 1 d D . P A 1
H43A H 0.762358 0.866698 0.233609 0.086 Uiso 0.571(16) 1 calc R U P A 1
H43B H 0.838371 0.739050 0.227554 0.086 Uiso 0.571(16) 1 calc R U P A 1
H43C H 0.876799 0.818512 0.248716 0.086 Uiso 0.571(16) 1 calc R U P A 1
H32B H 0.553(8) 0.450(4) 0.2891(11) 0.20(4) Uiso 1 1 d D . . . .
C13A C 0.7666(15) 0.7448(10) 0.25510(15) 0.038(3) Uani 0.429(16) 1 d D . P A 2
H13A H 0.724978 0.732967 0.240656 0.046 Uiso 0.429(16) 1 calc R U P A 2
C43A C 0.8841(16) 0.8295(10) 0.2508(2) 0.066(5) Uani 0.429(16) 1 d D . P A 2
H43D H 0.856159 0.912434 0.245128 0.099 Uiso 0.429(16) 1 calc R U P A 2
H43E H 0.939512 0.787875 0.240086 0.099 Uiso 0.429(16) 1 calc R U P A 2
H43F H 0.931434 0.842168 0.264281 0.099 Uiso 0.429(16) 1 calc R 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
S5 C6 1.808(3) . ?
S5 C4 1.814(3) . ?
O36 C8 1.242(3) . ?
O33 C31 1.240(4) . ?
N15 H15 0.8800 . ?
N15 C16 1.455(4) . ?
N15 C14 1.330(4) . ?
N18 H18 0.8800 . ?
N18 C19 1.455(4) . ?
N18 C17 1.328(4) . ?
N27 H27 0.8800 . ?
N27 C7 1.454(4) . ?
N27 C28 1.341(4) . ?
O34 C17 1.236(4) . ?
N9 H9 0.8800 . ?
N9 C8 1.338(3) . ?
N9 C10 1.441(4) . ?
O35 C14 1.233(4) . ?
O29 C28 1.240(4) . ?
N12 H12 0.8800 . ?
N12 H12A 0.8800 . ?
N12 C11 1.340(5) . ?
N12 C13 1.469(8) . ?
N12 C13A 1.513(10) . ?
N32 H32A 0.8400 . ?
N32 C31 1.338(4) . ?
N32 H32B 1.06(2) . ?
O37 C11 1.227(4) . ?
C8 C7 1.520(4) . ?
C1 H1 1.0000 . ?
C1 C21 1.521(4) . ?
C1 C2 1.539(4) . ?
C1 C20 1.538(4) . ?
C31 C19 1.528(4) . ?
C21 C26 1.403(4) . ?
C21 C22 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(4) . ?
C7 H7 1.0000 . ?
C7 C6 1.536(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 C16 1.525(4) . ?
C16 H16 1.0000 . ?
C16 C38 1.509(5) . ?
C11 C10 1.502(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(4) . ?
C10 H10 1.0000 . ?
C10 C42 1.527(4) . ?
C14 C13 1.551(8) . ?
C14 C13A 1.561(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C28 C30 1.502(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.385(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(5) . ?
C23 H23 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C41 1.519(6) . ?
C39 C40 1.497(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C43 1.526(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C43A 1.541(14) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?

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 S5 C4 103.88(14) . . ?
C16 N15 H15 119.3 . . ?
C14 N15 H15 119.3 . . ?
C14 N15 C16 121.3(3) . . ?
C19 N18 H18 120.0 . . ?
C17 N18 H18 120.0 . . ?
C17 N18 C19 119.9(2) . . ?
C7 N27 H27 120.4 . . ?
C28 N27 H27 120.4 . . ?
C28 N27 C7 119.2(3) . . ?
C8 N9 H9 121.2 . . ?
C8 N9 C10 117.5(2) . . ?
C10 N9 H9 121.2 . . ?
C11 N12 H12 125.1 . . ?
C11 N12 H12A 113.6 . . ?
C11 N12 C13 109.9(5) . . ?
C11 N12 C13A 132.8(6) . . ?
C13 N12 H12 125.1 . . ?
C13A N12 H12A 113.6 . . ?
H32A N32 H32B 149.4 . . ?
C31 N32 H32A 109.5 . . ?
C31 N32 H32B 101(4) . . ?
O36 C8 N9 121.7(3) . . ?
O36 C8 C7 120.9(2) . . ?
N9 C8 C7 117.4(2) . . ?
C21 C1 H1 107.7 . . ?
C21 C1 C2 111.3(2) . . ?
C21 C1 C20 112.3(2) . . ?
C2 C1 H1 107.7 . . ?
C2 C1 C20 110.0(2) . . ?
C20 C1 H1 107.7 . . ?
O33 C31 N32 123.6(3) . . ?
O33 C31 C19 119.7(3) . . ?
N32 C31 C19 116.6(3) . . ?
C26 C21 C1 121.8(3) . . ?
C22 C21 C1 120.3(3) . . ?
C22 C21 C26 117.9(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
N18 C19 C31 110.7(2) . . ?
N18 C19 H19 107.9 . . ?
N18 C19 C20 110.3(2) . . ?
C31 C19 H19 107.9 . . ?
C20 C19 C31 112.0(2) . . ?
C20 C19 H19 107.9 . . ?
N27 C7 C8 112.0(2) . . ?
N27 C7 H7 107.6 . . ?
N27 C7 C6 110.7(2) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C6 111.3(2) . . ?
C6 C7 H7 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.3(2) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C20 H20A 109.1 . . ?
C1 C20 H20B 109.1 . . ?
C19 C20 C1 112.3(2) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N18 C17 C16 118.2(2) . . ?
O34 C17 N18 121.8(3) . . ?
O34 C17 C16 120.0(3) . . ?
N15 C16 C17 113.0(2) . . ?
N15 C16 H16 107.5 . . ?
N15 C16 C38 110.5(3) . . ?
C17 C16 H16 107.5 . . ?
C38 C16 C17 110.6(2) . . ?
C38 C16 H16 107.5 . . ?
N12 C11 C10 115.5(3) . . ?
O37 C11 N12 122.5(3) . . ?
O37 C11 C10 122.0(4) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.0(2) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N9 C10 C11 111.4(3) . . ?
N9 C10 H10 107.6 . . ?
N9 C10 C42 110.5(3) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C42 111.8(3) . . ?
C42 C10 H10 107.6 . . ?
N15 C14 C13 123.3(4) . . ?
N15 C14 C13A 108.7(5) . . ?
O35 C14 N15 123.3(3) . . ?
O35 C14 C13 113.1(4) . . ?
O35 C14 C13A 125.6(4) . . ?
S5 C6 H6A 109.0 . . ?
S5 C6 H6B 109.0 . . ?
C7 C6 S5 113.1(2) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
N27 C28 C30 117.3(3) . . ?
O29 C28 N27 120.3(3) . . ?
O29 C28 C30 122.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
S5 C4 H4A 109.9 . . ?
S5 C4 H4B 109.9 . . ?
C3 C4 S5 109.0(2) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C16 C38 H38A 108.9 . . ?
C16 C38 H38B 108.9 . . ?
C16 C38 C39 113.4(3) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C39 H39 108.0 . . ?
C41 C39 C38 112.5(4) . . ?
C41 C39 H39 108.0 . . ?
C40 C39 C38 108.2(3) . . ?
C40 C39 H39 108.0 . . ?
C40 C39 C41 112.0(4) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C13 C14 109.9(5) . . ?
N12 C13 H13 112.3 . . ?
N12 C13 C43 104.6(6) . . ?
C14 C13 H13 112.3 . . ?
C43 C13 C14 105.1(5) . . ?
C43 C13 H13 112.3 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C13A C14 107.1(7) . . ?
N12 C13A H13A 105.3 . . ?
N12 C13A C43A 115.9(7) . . ?
C14 C13A H13A 105.3 . . ?
C43A C13A C14 116.8(8) . . ?
C43A C13A H13A 105.3 . . ?
C13A C43A H43D 109.5 . . ?
C13A C43A H43E 109.5 . . ?
C13A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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
O36 C8 C7 N27 121.6(3) . . . . ?
O36 C8 C7 C6 -113.9(3) . . . . ?
O33 C31 C19 N18 144.1(3) . . . . ?
O33 C31 C19 C20 -92.3(3) . . . . ?
N15 C16 C38 C39 -67.5(3) . . . . ?
N15 C14 C13 N12 -14.9(9) . . . . ?
N15 C14 C13 C43 97.1(6) . . . . ?
N15 C14 C13A N12 -62.6(10) . . . . ?
N15 C14 C13A C43A 69.2(9) . . . . ?
N18 C19 C20 C1 -69.4(3) . . . . ?
N18 C17 C16 N15 -30.5(4) . . . . ?
N18 C17 C16 C38 94.0(3) . . . . ?
N27 C7 C6 S5 166.01(19) . . . . ?
O34 C17 C16 N15 149.1(3) . . . . ?
O34 C17 C16 C38 -86.5(4) . . . . ?
N9 C8 C7 N27 -58.6(3) . . . . ?
N9 C8 C7 C6 65.9(3) . . . . ?
O35 C14 C13 N12 159.4(5) . . . . ?
O35 C14 C13 C43 -88.5(6) . . . . ?
O35 C14 C13A N12 134.7(6) . . . . ?
O35 C14 C13A C43A -93.5(9) . . . . ?
N12 C11 C10 N9 -39.3(3) . . . . ?
N12 C11 C10 C42 84.9(3) . . . . ?
N32 C31 C19 N18 -37.1(4) . . . . ?
N32 C31 C19 C20 86.5(3) . . . . ?
O37 C11 C10 N9 141.6(3) . . . . ?
O37 C11 C10 C42 -94.1(4) . . . . ?
C8 N9 C10 C11 -64.4(3) . . . . ?
C8 N9 C10 C42 170.6(3) . . . . ?
C8 C7 C6 S5 40.8(3) . . . . ?
C1 C21 C26 C25 -178.3(3) . . . . ?
C1 C21 C22 C23 178.1(3) . . . . ?
C1 C2 C3 C4 70.1(3) . . . . ?
C31 C19 C20 C1 166.8(2) . . . . ?
C21 C1 C2 C3 63.4(3) . . . . ?
C21 C1 C20 C19 -64.8(3) . . . . ?
C21 C26 C25 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
C26 C25 C24 C23 -0.1(5) . . . . ?
C19 N18 C17 O34 -4.7(5) . . . . ?
C19 N18 C17 C16 174.8(3) . . . . ?
C7 N27 C28 O29 4.5(5) . . . . ?
C7 N27 C28 C30 -174.8(3) . . . . ?
C2 C1 C21 C26 72.6(3) . . . . ?
C2 C1 C21 C22 -106.3(3) . . . . ?
C2 C1 C20 C19 170.7(2) . . . . ?
C2 C3 C4 S5 75.2(3) . . . . ?
C20 C1 C21 C26 -51.2(3) . . . . ?
C20 C1 C21 C22 129.8(3) . . . . ?
C20 C1 C2 C3 -171.5(2) . . . . ?
C17 N18 C19 C31 -65.2(3) . . . . ?
C17 N18 C19 C20 170.2(3) . . . . ?
C17 C16 C38 C39 166.7(3) . . . . ?
C16 N15 C14 O35 -2.4(5) . . . . ?
C16 N15 C14 C13 171.4(5) . . . . ?
C16 N15 C14 C13A -165.6(6) . . . . ?
C16 C38 C39 C41 -66.8(4) . . . . ?
C16 C38 C39 C40 169.0(4) . . . . ?
C11 N12 C13 C14 -80.4(6) . . . . ?
C11 N12 C13 C43 167.2(5) . . . . ?
C11 N12 C13A C14 -35.6(13) . . . . ?
C11 N12 C13A C43A -167.9(8) . . . . ?
C10 N9 C8 O36 4.6(4) . . . . ?
C10 N9 C8 C7 -175.2(2) . . . . ?
C14 N15 C16 C17 -87.2(3) . . . . ?
C14 N15 C16 C38 148.3(3) . . . . ?
C6 S5 C4 C3 -168.6(2) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
C28 N27 C7 C8 -62.2(3) . . . . ?
C28 N27 C7 C6 173.0(3) . . . . ?
C25 C24 C23 C22 -0.1(6) . . . . ?
C4 S5 C6 C7 59.8(2) . . . . ?
C13 N12 C11 O37 8.4(5) . . . . ?
C13 N12 C11 C10 -170.7(4) . . . . ?
C13A N12 C11 O37 -6.9(8) . . . . ?
C13A N12 C11 C10 174.0(7) . . . . ?

_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 -0.198 0.198 0.250 64.9 20.9 '2 H2O'
2 0.198 0.802 0.750 64.9 21.0 '2 H2O'
3 0.167 0.833 0.250 7.4 0.1 ?
4 0.302 0.302 0.500 64.9 20.9 '2 H2O'
5 0.333 0.333 0.000 7.4 0.1 ?
6 0.698 0.698 0.000 64.9 21.0 '2 H2O'
7 0.667 0.667 0.500 7.4 0.1 ?
8 0.833 0.167 0.750 7.4 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_aadi-sjm_auto
_database_code_depnum_ccdc_archive 'CCDC 2292338'
loop_
_audit_author_name
_audit_author_address
'sun jinming'
;PKU
China
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H47 N5 O8 S'
_chemical_formula_weight         637.78

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.30099(6)
_cell_length_b                   10.30099(6)
_cell_length_c                   63.8033(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6770.20(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41777
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         77.019
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6970
_reflns_number_gt                6781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+2.7926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6970
_refine_ls_number_parameters     413
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S17 S 0.52992(6) 0.06371(5) 0.39043(2) 0.02335(13) Uani 1 1 d . . . . .
O36 O 0.67172(17) 0.26740(15) 0.42993(2) 0.0232(3) Uani 1 1 d . . . . .
O37 O 0.82993(19) 0.48405(18) 0.49716(3) 0.0308(4) Uani 1 1 d . . . . .
O33 O 0.49264(19) 0.81998(16) 0.44172(3) 0.0303(4) Uani 1 1 d . . . . .
O34 O 0.8135(2) 0.72106(18) 0.44622(3) 0.0353(4) Uani 1 1 d . . . . .
O35 O 0.5557(2) 0.36819(17) 0.47657(3) 0.0357(4) Uani 1 1 d . . . . .
N4 N 0.69514(19) 0.54331(18) 0.43944(3) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.686785 0.458391 0.440089 0.024 Uiso 1 1 calc R U . . .
N7 N 0.86217(19) 0.39679(18) 0.46497(3) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.859346 0.327079 0.457010 0.024 Uiso 1 1 calc R U . . .
O29 O 0.9430(2) 0.15133(18) 0.44150(3) 0.0412(5) Uani 1 1 d . . . . .
N13 N 0.5751(2) 0.09176(18) 0.44401(3) 0.0216(4) Uani 1 1 d . . . . .
H13 H 0.567443 0.006779 0.444675 0.026 Uiso 1 1 calc R U . . .
N27 N 0.83263(19) -0.02068(19) 0.42921(3) 0.0226(4) Uani 1 1 d . . . . .
H27 H 0.821421 -0.105368 0.429331 0.027 Uiso 1 1 calc R U . . .
N10 N 0.6894(2) 0.1954(2) 0.47873(3) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.705428 0.115670 0.474527 0.032 Uiso 1 1 calc R U . . .
O44 O 0.9098(2) 0.7215(2) 0.51931(4) 0.0470(5) Uani 1 1 d D . . . .
H44A H 0.873(4) 0.673(4) 0.5097(5) 0.070 Uiso 1 1 d D U . . .
H44B H 0.846(3) 0.751(4) 0.5279(6) 0.070 Uiso 1 1 d D U . . .
N32 N 0.5158(2) 0.6602(2) 0.46595(3) 0.0293(5) Uani 1 1 d . . . . .
H32A H 0.489961 0.718257 0.474207 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8236(2) 0.3906(2) 0.48511(3) 0.0239(5) Uani 1 1 d . . . . .
C21 C 0.5851(2) 0.5703(2) 0.38223(3) 0.0214(4) Uani 1 1 d . . . . .
C14 C 0.6600(2) 0.1479(2) 0.43095(3) 0.0202(4) Uani 1 1 d . . . . .
C31 C 0.5295(2) 0.7101(2) 0.44686(4) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.9085(2) 0.5190(2) 0.45644(3) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.943574 0.569620 0.468556 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8020(2) 0.6016(2) 0.44682(4) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.5468(2) 0.4744(2) 0.39916(3) 0.0204(4) Uani 1 1 d . . . . .
H1 H 0.626327 0.424627 0.403196 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5928(2) 0.6233(2) 0.43029(3) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.633819 0.681023 0.419575 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7447(2) 0.0615(2) 0.41715(3) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.799519 0.119955 0.408311 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4960(2) 0.2975(2) 0.37188(4) 0.0235(5) Uani 1 1 d . . . . .
H19A H 0.528289 0.357683 0.360969 0.028 Uiso 1 1 calc R U . . .
H19B H 0.422430 0.248272 0.365836 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5833(3) 0.2559(2) 0.47176(4) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.4927(2) 0.5389(2) 0.41910(4) 0.0224(5) Uani 1 1 d . . . . .
H2A H 0.416968 0.593211 0.415282 0.027 Uiso 1 1 calc R U . . .
H2B H 0.462154 0.470565 0.428825 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6643(2) -0.0230(2) 0.40221(3) 0.0231(5) Uani 1 1 d . . . . .
H16A H 0.630074 -0.098611 0.410030 0.028 Uiso 1 1 calc R U . . .
H16B H 0.721526 -0.056241 0.390959 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4992(3) 0.6642(2) 0.37500(4) 0.0275(5) Uani 1 1 d . . . . .
H22 H 0.416291 0.672023 0.381407 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7057(2) 0.5602(2) 0.37243(4) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.766466 0.497566 0.377247 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9306(3) 0.0324(2) 0.44014(4) 0.0296(5) Uani 1 1 d . . . . .
C20 C 0.4468(2) 0.3767(2) 0.39043(4) 0.0235(5) Uani 1 1 d . . . . .
H20A H 0.421361 0.316456 0.401802 0.028 Uiso 1 1 calc R U . . .
H20B H 0.368152 0.424813 0.386066 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4957(2) 0.1766(2) 0.45707(4) 0.0247(5) Uani 1 1 d . . . . .
H12 H 0.447975 0.238232 0.447732 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7385(3) 0.6406(3) 0.35567(4) 0.0303(6) Uani 1 1 d . . . . .
H25 H 0.820046 0.630991 0.348879 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6045(2) 0.2022(2) 0.37756(4) 0.0222(4) Uani 1 1 d . . . . .
H18A H 0.667829 0.244200 0.387062 0.027 Uiso 1 1 calc R U . . .
H18B H 0.650796 0.173827 0.364756 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6518(3) 0.7346(3) 0.34894(4) 0.0329(6) Uani 1 1 d . . . . .
H24 H 0.674437 0.790675 0.337703 0.040 Uiso 1 1 calc R U . . .
C38 C 1.0214(2) 0.5035(2) 0.44081(3) 0.0262(5) Uani 1 1 d . . . . .
H38 H 1.052296 0.592893 0.437319 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5317(3) 0.7468(3) 0.35862(4) 0.0333(6) Uani 1 1 d . . . . .
H23 H 0.472180 0.811314 0.354070 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7796(3) 0.2583(3) 0.49315(4) 0.0344(6) Uani 1 1 d . . . . .
H9 H 0.734111 0.271382 0.506842 0.041 Uiso 1 1 calc R U . . .
C41 C 0.9786(3) 0.4409(3) 0.42023(4) 0.0339(6) Uani 1 1 d . . . . .
H41A H 0.955918 0.349799 0.422723 0.051 Uiso 1 1 calc R U . . .
H41B H 1.049716 0.445608 0.410053 0.051 Uiso 1 1 calc R U . . .
H41C H 0.902816 0.487114 0.414715 0.051 Uiso 1 1 calc R U . . .
C30 C 1.0256(3) -0.0590(3) 0.44996(5) 0.0412(7) Uani 1 1 d . . . . .
H30A H 1.107299 -0.013228 0.452694 0.062 Uiso 1 1 calc R U . . .
H30B H 1.041763 -0.131883 0.440438 0.062 Uiso 1 1 calc R U . . .
H30C H 0.990105 -0.091802 0.463191 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3964(3) 0.0977(3) 0.46940(4) 0.0331(6) Uani 1 1 d . . . . .
H42A H 0.340364 0.050189 0.459633 0.050 Uiso 1 1 calc R U . . .
H42B H 0.343368 0.156183 0.477964 0.050 Uiso 1 1 calc R U . . .
H42C H 0.441611 0.035882 0.478516 0.050 Uiso 1 1 calc R U . . .
C39 C 1.1369(3) 0.4312(3) 0.45041(4) 0.0348(6) Uani 1 1 d . . . . .
H39A H 1.108843 0.342201 0.454130 0.042 Uiso 1 1 calc R U . . .
H39B H 1.205864 0.423633 0.439682 0.042 Uiso 1 1 calc R U . . .
C40 C 1.1940(3) 0.4953(4) 0.46983(5) 0.0503(8) Uani 1 1 d . . . . .
H40A H 1.218057 0.585046 0.466547 0.075 Uiso 1 1 calc R U . . .
H40B H 1.271260 0.447250 0.474320 0.075 Uiso 1 1 calc R U . . .
H40C H 1.129455 0.494772 0.481110 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8980(4) 0.1703(3) 0.49697(5) 0.0494(9) Uani 1 1 d . . . . .
H43A H 0.868761 0.085784 0.502214 0.074 Uiso 1 1 calc R U . . .
H43B H 0.955375 0.210810 0.507325 0.074 Uiso 1 1 calc R U . . .
H43C H 0.945317 0.158181 0.483782 0.074 Uiso 1 1 calc R U . . .
H32B H 0.545(4) 0.580(4) 0.4692(5) 0.042(9) Uiso 1 1 d . . . . .


_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
S17 C16 1.810(2) . ?
S17 C18 1.816(2) . ?
O36 C14 1.238(3) . ?
O37 C8 1.233(3) . ?
O33 C31 1.238(3) . ?
O34 C5 1.237(3) . ?
O35 C11 1.230(3) . ?
N4 C5 1.340(3) . ?
N4 C3 1.459(3) . ?
N4 H4 0.8800 . ?
N7 C8 1.347(3) . ?
N7 C6 1.452(3) . ?
N7 H7 0.8800 . ?
O29 C28 1.235(3) . ?
N13 C14 1.339(3) . ?
N13 C12 1.459(3) . ?
N13 H13 0.8800 . ?
N27 C28 1.343(3) . ?
N27 C15 1.459(3) . ?
N27 H27 0.8800 . ?
N10 C11 1.334(4) . ?
N10 C9 1.459(3) . ?
N10 H10 0.8800 . ?
O44 H44A 0.87(2) . ?
O44 H44B 0.90(2) . ?
N32 C31 1.329(3) . ?
N32 H32A 0.8400 . ?
N32 H32B 0.90(4) . ?
C8 C9 1.525(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.395(4) . ?
C21 C1 1.516(3) . ?
C14 C15 1.526(3) . ?
C31 C3 1.531(3) . ?
C6 C5 1.518(3) . ?
C6 C38 1.540(3) . ?
C6 H6 1.0000 . ?
C1 C2 1.540(3) . ?
C1 C20 1.544(3) . ?
C1 H1 1.0000 . ?
C3 C2 1.526(3) . ?
C3 H3 1.0000 . ?
C15 C16 1.533(3) . ?
C15 H15 1.0000 . ?
C19 C20 1.524(3) . ?
C19 C18 1.531(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C11 C12 1.535(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C26 C25 1.394(4) . ?
C26 H26 0.9500 . ?
C28 C30 1.496(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C12 C42 1.526(3) . ?
C12 H12 1.0000 . ?
C25 C24 1.386(4) . ?
C25 H25 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 C23 1.388(4) . ?
C24 H24 0.9500 . ?
C38 C41 1.527(3) . ?
C38 C39 1.531(4) . ?
C38 H38 1.0000 . ?
C23 H23 0.9500 . ?
C9 C43 1.540(5) . ?
C9 H9 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 C40 1.522(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C16 S17 C18 104.57(11) . . ?
C5 N4 C3 118.78(19) . . ?
C5 N4 H4 120.6 . . ?
C3 N4 H4 120.6 . . ?
C8 N7 C6 119.70(18) . . ?
C8 N7 H7 120.1 . . ?
C6 N7 H7 120.1 . . ?
C14 N13 C12 117.57(19) . . ?
C14 N13 H13 121.2 . . ?
C12 N13 H13 121.2 . . ?
C28 N27 C15 120.3(2) . . ?
C28 N27 H27 119.9 . . ?
C15 N27 H27 119.9 . . ?
C11 N10 C9 121.7(2) . . ?
C11 N10 H10 119.2 . . ?
C9 N10 H10 119.2 . . ?
H44A O44 H44B 108(4) . . ?
C31 N32 H32A 109.5 . . ?
C31 N32 H32B 122(2) . . ?
H32A N32 H32B 127.8 . . ?
O37 C8 N7 122.8(2) . . ?
O37 C8 C9 120.2(2) . . ?
N7 C8 C9 116.8(2) . . ?
C22 C21 C26 118.1(2) . . ?
C22 C21 C1 121.6(2) . . ?
C26 C21 C1 120.1(2) . . ?
O36 C14 N13 121.7(2) . . ?
O36 C14 C15 119.6(2) . . ?
N13 C14 C15 118.69(19) . . ?
O33 C31 N32 124.3(2) . . ?
O33 C31 C3 118.8(2) . . ?
N32 C31 C3 116.9(2) . . ?
N7 C6 C5 113.60(19) . . ?
N7 C6 C38 113.61(19) . . ?
C5 C6 C38 109.97(18) . . ?
N7 C6 H6 106.4 . . ?
C5 C6 H6 106.4 . . ?
C38 C6 H6 106.4 . . ?
O34 C5 N4 120.9(2) . . ?
O34 C5 C6 120.1(2) . . ?
N4 C5 C6 119.0(2) . . ?
C21 C1 C2 113.66(18) . . ?
C21 C1 C20 109.97(18) . . ?
C2 C1 C20 109.72(19) . . ?
C21 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C20 C1 H1 107.8 . . ?
N4 C3 C2 110.74(18) . . ?
N4 C3 C31 111.20(18) . . ?
C2 C3 C31 111.6(2) . . ?
N4 C3 H3 107.7 . . ?
C2 C3 H3 107.7 . . ?
C31 C3 H3 107.7 . . ?
N27 C15 C14 112.87(18) . . ?
N27 C15 C16 109.54(18) . . ?
C14 C15 C16 112.40(19) . . ?
N27 C15 H15 107.2 . . ?
C14 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C20 C19 C18 113.71(18) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O35 C11 N10 123.0(2) . . ?
O35 C11 C12 121.1(3) . . ?
N10 C11 C12 115.9(2) . . ?
C3 C2 C1 112.80(19) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C15 C16 S17 113.02(16) . . ?
C15 C16 H16A 109.0 . . ?
S17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
S17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O29 C28 N27 121.2(2) . . ?
O29 C28 C30 121.8(2) . . ?
N27 C28 C30 116.9(2) . . ?
C19 C20 C1 114.0(2) . . ?
C19 C20 H20A 108.7 . . ?
C1 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
N13 C12 C42 110.5(2) . . ?
N13 C12 C11 109.8(2) . . ?
C42 C12 C11 111.3(2) . . ?
N13 C12 H12 108.4 . . ?
C42 C12 H12 108.4 . . ?
C11 C12 H12 108.4 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C19 C18 S17 107.55(16) . . ?
C19 C18 H18A 110.2 . . ?
S17 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
S17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C41 C38 C39 111.3(2) . . ?
C41 C38 C6 112.5(2) . . ?
C39 C38 C6 112.20(19) . . ?
C41 C38 H38 106.8 . . ?
C39 C38 H38 106.8 . . ?
C6 C38 H38 106.8 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N10 C9 C8 111.9(2) . . ?
N10 C9 C43 110.0(2) . . ?
C8 C9 C43 110.1(2) . . ?
N10 C9 H9 108.2 . . ?
C8 C9 H9 108.2 . . ?
C43 C9 H9 108.2 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 C38 114.5(2) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C9 C43 H43A 109.5 . . ?
C9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C9 C43 H43C 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
C6 N7 C8 O37 -2.7(4) . . . . ?
C6 N7 C8 C9 -178.4(2) . . . . ?
C12 N13 C14 O36 0.1(3) . . . . ?
C12 N13 C14 C15 179.79(19) . . . . ?
C8 N7 C6 C5 -90.1(3) . . . . ?
C8 N7 C6 C38 143.2(2) . . . . ?
C3 N4 C5 O34 1.1(3) . . . . ?
C3 N4 C5 C6 179.70(19) . . . . ?
N7 C6 C5 O34 152.7(2) . . . . ?
C38 C6 C5 O34 -78.7(3) . . . . ?
N7 C6 C5 N4 -25.9(3) . . . . ?
C38 C6 C5 N4 102.7(2) . . . . ?
C22 C21 C1 C2 -53.2(3) . . . . ?
C26 C21 C1 C2 131.4(2) . . . . ?
C22 C21 C1 C20 70.3(3) . . . . ?
C26 C21 C1 C20 -105.2(2) . . . . ?
C5 N4 C3 C2 169.0(2) . . . . ?
C5 N4 C3 C31 -66.3(3) . . . . ?
O33 C31 C3 N4 145.0(2) . . . . ?
N32 C31 C3 N4 -36.2(3) . . . . ?
O33 C31 C3 C2 -90.8(3) . . . . ?
N32 C31 C3 C2 88.0(3) . . . . ?
C28 N27 C15 C14 -67.6(3) . . . . ?
C28 N27 C15 C16 166.4(2) . . . . ?
O36 C14 C15 N27 116.1(2) . . . . ?
N13 C14 C15 N27 -63.6(3) . . . . ?
O36 C14 C15 C16 -119.4(2) . . . . ?
N13 C14 C15 C16 60.9(3) . . . . ?
C9 N10 C11 O35 1.6(4) . . . . ?
C9 N10 C11 C12 -178.6(2) . . . . ?
N4 C3 C2 C1 -68.8(2) . . . . ?
C31 C3 C2 C1 166.78(19) . . . . ?
C21 C1 C2 C3 -64.1(3) . . . . ?
C20 C1 C2 C3 172.31(19) . . . . ?
N27 C15 C16 S17 168.12(15) . . . . ?
C14 C15 C16 S17 41.8(2) . . . . ?
C18 S17 C16 C15 56.53(19) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C1 C21 C22 C23 -176.0(2) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
C1 C21 C26 C25 174.7(2) . . . . ?
C15 N27 C28 O29 5.3(4) . . . . ?
C15 N27 C28 C30 -172.8(2) . . . . ?
C18 C19 C20 C1 67.6(3) . . . . ?
C21 C1 C20 C19 60.0(2) . . . . ?
C2 C1 C20 C19 -174.31(19) . . . . ?
C14 N13 C12 C42 174.8(2) . . . . ?
C14 N13 C12 C11 -62.1(3) . . . . ?
O35 C11 C12 N13 145.1(2) . . . . ?
N10 C11 C12 N13 -34.7(3) . . . . ?
O35 C11 C12 C42 -92.2(3) . . . . ?
N10 C11 C12 C42 88.0(3) . . . . ?
C21 C26 C25 C24 1.8(4) . . . . ?
C20 C19 C18 S17 77.3(2) . . . . ?
C16 S17 C18 C19 -166.35(14) . . . . ?
C26 C25 C24 C23 -1.2(4) . . . . ?
N7 C6 C38 C41 69.8(3) . . . . ?
C5 C6 C38 C41 -58.8(3) . . . . ?
N7 C6 C38 C39 -56.6(3) . . . . ?
C5 C6 C38 C39 174.8(2) . . . . ?
C25 C24 C23 C22 -0.2(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C11 N10 C9 C8 -52.4(3) . . . . ?
C11 N10 C9 C43 -175.2(2) . . . . ?
O37 C8 C9 N10 136.9(3) . . . . ?
N7 C8 C9 N10 -47.3(3) . . . . ?
O37 C8 C9 C43 -100.4(3) . . . . ?
N7 C8 C9 C43 75.5(3) . . . . ?
C41 C38 C39 C40 174.2(2) . . . . ?
C6 C38 C39 C40 -58.7(3) . . . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044



