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

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

data_2022ncs0431b
_database_code_depnum_ccdc_archive 'CCDC 2495341'
loop_
_audit_author_name
_audit_author_address
'Eleanor Dodd'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_2022ncs0431b        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Some further disorder may be present in the structure but modelling did not convey more chemical understanding or improve the structure refinement
;
_vrf_PLAT241_2022ncs0431b        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C31 Check
RESPONSE: Some further disorder may be present in the structure but modelling did not convey more chemical understanding or improve the structure refinement
;
# Added during the CSD deposition process: Tuesday 14 October 2025 01:41 PM
# end Validation Reply Form

_audit_creation_date             2025-10-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 N4 O4 S2'
_chemical_formula_sum            'C42 H50 N4 O4 S2'
_chemical_formula_weight         738.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H50 N4 O4 S2'
_chemical_oxdiff_usercomment     SW-308
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.17820(10)
_cell_length_b                   15.4628(2)
_cell_length_c                   18.9985(3)
_cell_angle_alpha                110.3290(10)
_cell_angle_beta                 93.0260(10)
_cell_angle_gamma                96.0140(10)
_cell_volume                     1957.49(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6570
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of hexane and chloroform'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64064
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.801
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -15.00   0.50    2.00    --  -45.20 123.00-145.00  144
  2  ω      9.00  87.00   0.50    2.00    --   45.20-123.00 133.00  156
  3  ω   -167.00 -95.00   0.50    8.00    --  -97.00-123.00 133.00  144
  4  ω    -99.00 -26.00   0.50    8.00    --  -97.00 123.00-145.00  146
  5  ω     39.00  99.00   0.50    8.00    --  109.75-123.00 133.00  120
  6  ω     89.00 175.00   0.50    8.00    --  109.75 123.00-145.00  172
  7  ω    -12.00  18.00   0.50    2.00    --    8.00  77.00  23.19   60
  8  ω    -15.00  12.00   0.50    2.00    --    8.00  83.00-131.47   54
  9  ω    -15.00  11.00   0.50    2.00    --    8.00  84.00 140.82   52
 10  ω    -33.00  -6.00   0.50    2.00    --  -24.00 -72.00  87.69   54
 11  ω    -39.00 -12.00   0.50    2.00    --  -28.00 -69.00-140.26   54
 12  ω    -51.00 -21.00   0.50    2.00    --  -36.00 -65.00 167.91   60
 13  ω    -48.00 -21.00   0.50    2.00    --  -36.00 -66.00 -21.91   54
 14  ω    -46.00 -20.00   0.50    2.00    --  -36.00 -67.00   5.74   52
 15  ω    -48.00 -21.00   0.50    2.00    --  -36.00 -66.00  57.82   54
 16  ω    -54.00 -22.00   0.50    2.00    --  -36.00 -63.00 121.77   64
 17  ω    -54.00 -22.00   0.50    2.00    --  -36.00 -63.00 -60.75   64
 18  ω    -51.00 -25.00   0.50    2.00    --  -40.00 -65.00-150.92   52
 19  ω    -51.00 -25.00   0.50    2.00    --  -40.00 -65.00  23.71   52
 20  ω    -54.00 -26.00   0.50    2.00    --  -40.00 -63.00  86.75   56
 21  ω    -51.00 -25.00   0.50    2.00    --  -40.00 -65.00-116.09   52
 22  ω    -56.00 -30.00   0.50    2.00    --  -44.00 -62.00 -99.19   52
 23  ω    -56.00 -30.00   0.50    2.00    --  -44.00 -62.00  54.16   52
 24  ω    -65.00  18.00   0.50    2.00    --  -45.20  77.00   0.00  166
 25  ω    -30.00  15.00   0.50    2.00    --   45.20 -38.00-120.00   90
 26  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -57.00 -10.94   52
 27  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -59.00-135.72   52
 28  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -58.00  19.72   52
 29  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -58.00-160.58   52
 30  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -59.00-125.97   52
 31  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -58.00  80.94   52
 32  ω    -62.00 -35.00   0.50    2.00    --  -48.00 -60.00 -90.85   54
 33  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -57.00 -22.18   52
 34  ω    -62.00 -36.00   0.50    2.00    --  -48.00 -58.00 150.56   52
 35  ω    -62.00 -35.00   0.50    2.00    --  -48.00 -61.00 -74.10   54
 36  ω    -62.00 -35.00   0.50    2.00    --  -48.00 -61.00 132.26   54
 37  ω    -62.00 -35.00   0.50    2.00    --  -48.00 -61.00 173.43   54
 38  ω    -62.00 -35.00   0.50    2.00    --  -48.00 -60.00  43.26   54
 39  ω   -128.00 -45.00   0.50    2.00    --  -56.00 -54.00  52.47  166
 40  ω   -132.00 -51.00   0.50    2.00    --  -60.00 -50.00 105.74  162
 41  ω   -137.00 -54.00   0.50    2.00    --  -64.00 -53.00 -78.47  166
 42  ω   -137.00 -54.00   0.50    2.00    --  -64.00 -53.00 149.66  166
 43  ω   -137.00 -53.00   0.50    2.00    --  -64.00 -54.00  15.89  168
 44  ω   -140.00 -58.00   0.50    2.00    --  -68.00 -52.00 -13.60  164
 45  ω   -140.00 -58.00   0.50    2.00    --  -68.00 -52.00  83.63  164
 46  ω   -140.00 -58.00   0.50    2.00    --  -68.00 -51.00 -83.75  164
 47  ω   -140.00 -57.00   0.50    2.00    --  -68.00 -54.00  49.75  166
 48  ω   -140.00 -57.00   0.50    2.00    --  -68.00 -54.00   3.75  166
 49  ω   -140.00 -58.00   0.50    2.00    --  -68.00 -53.00 143.62  164
 50  ω   -140.00 -57.00   0.50    2.00    --  -68.00 -54.00  56.37  166
 51  ω    -83.00 -57.00   0.50    2.00    --  -68.00 -54.00  29.78   52
 52  ω    -97.00 -61.00   0.50    8.00    --  -72.00 -54.00 -23.88   72
 53  ω    -87.00 -61.00   0.50    8.00    --  -72.00 -54.00 138.80   52
 54  ω    -93.00 -67.00   0.50    8.00    --  -76.00 -50.00 102.51   52
 55  ω   -102.00 -67.00   0.50    8.00    --  -76.00 -53.00-148.30   70
 56  ω    -97.00 -72.00   0.50    8.00    --  -76.00 -46.00 -42.51   50
 57  ω   -102.00 -71.00   0.50    8.00    --  -80.00 -49.00-176.09   62
 58  ω    -98.00 -72.00   0.50    8.00    --  -80.00 -53.00  85.18   52
 59  ω    -97.00 -71.00   0.50    8.00    --  -80.00 -47.00 -98.77   52
 60  ω    -95.00 -69.00   0.50    8.00    --  -80.00 -54.00-121.42   52
 61  ω    -96.00 -69.00   0.50    8.00    --  -80.00 -54.00   7.60   54
 62  ω    -95.00 -69.00   0.50    8.00    --  -80.00 -54.00 -50.73   52
 63  ω    -95.00 -69.00   0.50    8.00    --  -80.00 -54.00 -59.66   52
 64  ω    -95.00 -69.00   0.50    8.00    --  -80.00 -54.00  74.22   52
 65  ω    -98.00 -72.00   0.50    8.00    --  -80.00 -53.00 139.35   52
 66  ω    -99.00 -73.00   0.50    8.00    --  -84.00 -54.00   0.66   52
 67  ω   -104.00 -73.00   0.50    8.00    --  -84.00 -54.00-153.98   62
 68  ω   -155.00-129.00   0.50    8.00    --  -84.00 -54.00-153.98   52
 69  ω    -98.00 -73.00   0.50    8.00    --  -84.00 -54.00-130.88   50
 70  ω    -99.00 -73.00   0.50    8.00    --  -84.00 -54.00-171.37   52
 71  ω    -99.00 -74.00   0.50    8.00    --  -84.00 -52.00  96.46   50
 72  ω   -107.00 -81.00   0.50    8.00    --  -92.00 -54.00  -1.47   52
 73  ω   -113.00 -86.00   0.50    8.00    --  -97.00 -57.00 -53.97   54
 74  ω   -118.00 -86.00   0.50    8.00    --  -97.00 -61.00-150.00   64
 75  ω   -170.00-134.00   0.50    8.00    --  -97.00 -57.00 -14.57   72
 76  ω   -163.00-126.00   0.50    8.00    --  -97.00 -61.00-150.00   74
 77  ω   -149.00 -88.00   0.50    8.00    --  -97.00 -49.00  27.87  122
 78  ω    -92.00 -58.00   0.50    8.00    --  -97.00  96.00-106.02   68
 79  ω   -138.00 -86.00   0.50    8.00    --  -97.00 -61.00 -76.64  104
 80  ω   -157.00 -85.00   0.50    8.00    --  -97.00 -57.00-177.55  144
 81  ω   -170.00 -87.00   0.50    8.00    --  -97.00 -54.00 165.60  166
 82  ω   -169.00 -88.00   0.50    8.00    --  -97.00 -50.00 -70.38  162
 83  ω   -112.00 -86.00   0.50    8.00    --  -97.00 -54.00  64.18   52
 84  ω    -61.00 -26.00   0.50    8.00    --  -97.00  93.00 147.27   70
 85  ω   -112.00 -86.00   0.50    8.00    --  -97.00 -61.00 -33.00   52
 86  ω    -93.00 -67.00   0.50    8.00    --  -97.00  97.00-165.70   52
 87  ω   -169.00 -86.00   0.50    8.00    --  -97.00 -61.00-120.00  166
 88  ω   -169.00 -85.00   0.50    8.00    --  -97.00 -59.00 -86.58  168
 89  ω   -151.00 -85.00   0.50    8.00    --  -97.00 -59.00-168.52  132
 90  ω   -136.00 -86.00   0.50    8.00    --  -97.00 -56.00-143.55  100
 91  ω   -119.00 -86.00   0.50    8.00    --  -97.00 -61.00 120.00   66
 92  ω   -113.00 -88.00   0.50    8.00    --  -97.00 -52.00  55.10   50
 93  ω   -168.00-143.00   0.50    8.00    --  -97.00 -52.00  55.10   50
 94  ω   -139.00 -89.00   0.50    8.00    --  -97.00 -45.00  60.00  100
 95  ω   -168.00-143.00   0.50    8.00    --  -97.00 -45.00  60.00   50
 96  ω    -58.00 -25.00   0.50    8.00    --  -97.00  97.00 -40.08   66
 97  ω    -93.00 -61.00   0.50    8.00    --  -97.00  97.00 -40.08   64
 98  ω   -114.00 -85.00   0.50    8.00    --  -97.00 -58.00 142.46   58
 99  ω   -120.00 -87.00   0.50    8.00    --  -97.00 -55.00-114.16   66
100  ω    -92.00 -38.00   0.50    8.00    --  -97.00  94.00 167.57  108
101  ω   -169.00 -86.00   0.50    8.00    --  -97.00 -61.00   0.00  166
102  ω   -169.00 -88.00   0.50    8.00    --  -97.00 -61.00  90.00  162
103  ω   -129.00 -86.00   0.50    8.00    --  -97.00 -56.00 106.80   86
104  ω   -121.00 -88.00   0.50    8.00    --  -97.00 -50.00  40.73   66
105  ω   -113.00 -87.00   0.50    8.00    --  -97.00 -51.00-103.60   52
106  ω    -55.00 -23.00   0.50    8.00    --  -97.00  61.00 -60.00   64
107  ω    -92.00 -66.00   0.50    8.00    --  -97.00  93.00 147.27   52
108  ω   -170.00-145.00   0.50    8.00    --  -97.00 -51.00-103.60   50
109  ω   -170.00-123.00   0.50    8.00    --  -97.00 -52.00 152.23   94
110  ω   -118.00 -87.00   0.50    8.00    --  -97.00 -52.00 152.23   62
111  ω   -169.00 -88.00   0.50    8.00    --  -97.00 -53.00  25.54  162
112  ω   -170.00-132.00   0.50    8.00    --  -97.00 -56.00 106.80   76
113  ω   -161.00-135.00   0.50    8.00    --  -97.00 -50.00  40.73   52
114  ω   -119.00 -85.00   0.50    8.00    --  -97.00 -57.00 -14.57   68
115  ω     39.00  90.00   0.50    8.00    --  109.75 -95.00  60.00  102
116  ω     39.00  66.00   0.50    8.00    --  109.75 -77.00 120.00   54
117  ω     42.00  92.00   0.50    8.00    --  109.75 -95.00 -60.00  100
118  ω     59.00  91.00   0.50    8.00    --  109.75 -95.00   0.00   64
119  ω     38.00  71.00   0.50    8.00    --  109.75 -77.00 -30.00   66
120  ω     40.00  99.00   0.50    8.00    --  109.75-125.00 150.00  118
121  ω     38.00  91.00   0.50    8.00    --  109.75 -95.00  30.00  106
122  ω     39.00  81.00   0.50    8.00    --  109.75 -95.00-150.00   84
123  ω     37.00  88.00   0.50    8.00    --  109.75 -95.00-120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471323000
_diffrn_orient_matrix_UB_12      0.0453526000
_diffrn_orient_matrix_UB_13      0.0860335000
_diffrn_orient_matrix_UB_21      0.0655585000
_diffrn_orient_matrix_UB_22      0.0935830000
_diffrn_orient_matrix_UB_23      -0.0086576000
_diffrn_orient_matrix_UB_31      -0.2012014000
_diffrn_orient_matrix_UB_32      0.0259338000
_diffrn_orient_matrix_UB_33      0.0083800000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_collimation_value 0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6947
_reflns_number_total             7677
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7677
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+2.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.1970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C35-C36A \\sim C35-C36B
 with sigma of 0.02
 C30-C28A \\sim C30-C28B
 with sigma of 0.04
 C27-C28A \\sim C27-C28B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 C36A-C40A \\sim C36B-C40B
 with sigma of 0.04
 C39A-C40A \\sim C39B-C40B
 with sigma of 0.02
 C39A-C37B \\sim C39B-C37A
 with sigma of 0.04
 C36A-C37B \\sim C36B-C37A
 with sigma of 0.02
 C36A-C39A \\sim C36B-C39B
 with sigma of 0.02
 C35-C37B \\sim C35-C37A
 with sigma of 0.04
 C35-C39A \\sim C35-C39B
 with sigma of 0.04
 C25-C26A \\sim C25-C26B
 with sigma of 0.02
 C27-C29A \\sim C27-C29B
 with sigma of 0.04
 C30-C29A \\sim C30-C29B
 with sigma of 0.02
3. Others
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29C)=Sof(H29D)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(H31A)=Sof(H31B)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C28A(H28A), C28B(H28B), C36A(H36A), C36B(H36B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C25(H25A,H25B), C25(H25C,H25D), C27(H27A,H27B), C27(H27C,H27D),
 C29A(H29A,H29B), C29B(H29C,H29D), C31(H31A,H31B), C31(H31C,H31D), C32(H32A,
 H32B), C33(H33A,H33B), C35(H35A,H35B), C35(H35C,H35D), C37A(H37A,H37B),
 C37B(H37C,H37D), C39A(H39A,H39B), C39B(H39C,H39D), C40A(H40A,H40B), C40B(H40C,
 H40D), C41A(H41A,H41B), C41B(H41C,H41D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C30(H30A,H30B,
 H30C), C30(H30D,H30E,H30F), C34(H34A,H34B,H34C), C38(H38D,H38E,H38F), C38(H38A,
 H38B,H38C), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.57742(9) 0.33794(5) 0.37893(4) 0.02867(19) Uani 1 1 d . . . . .
S2 S 0.69150(9) 0.34032(5) 0.55687(4) 0.02891(19) Uani 1 1 d . . . . .
O1 O 0.5715(3) 0.56810(16) 0.16705(12) 0.0409(5) Uani 1 1 d . . . . .
O2 O 0.4589(3) 0.41727(17) 0.10687(12) 0.0431(6) Uani 1 1 d . . . . .
O3 O 0.9092(4) 0.43471(17) 0.87294(12) 0.0449(6) Uani 1 1 d . . . . .
O4 O 1.0281(4) 0.57950(17) 0.88384(13) 0.0530(7) Uani 1 1 d . . . . .
N1 N 0.5198(3) 0.38873(18) 0.25006(13) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.8213(3) 0.67917(17) 0.47915(14) 0.0299(5) Uani 1 1 d . . . . .
N3 N 0.9312(3) 0.67855(17) 0.62557(13) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.8164(3) 0.39550(17) 0.71218(13) 0.0297(5) Uani 1 1 d . . . . .
C1 C 0.5955(9) 0.6800(4) 0.1057(3) 0.0800(15) Uani 1 1 d . . . . .
H1A H 0.578206 0.688767 0.057276 0.120 Uiso 1 1 calc R U . . .
H1B H 0.727256 0.699929 0.126542 0.120 Uiso 1 1 calc R U . . .
H1C H 0.514260 0.717096 0.140879 0.120 Uiso 1 1 calc R U . . .
C2 C 0.5451(6) 0.5800(3) 0.09441(19) 0.0485(9) Uani 1 1 d . . . . .
H2A H 0.412463 0.559143 0.072997 0.058 Uiso 1 1 calc R U . . .
H2B H 0.626154 0.541947 0.058703 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5232(4) 0.4808(2) 0.16452(17) 0.0363(7) Uani 1 1 d . . . . .
C4 C 0.5604(4) 0.4731(2) 0.23841(16) 0.0309(6) Uani 1 1 d . . . . .
C5 C 0.6426(4) 0.5410(2) 0.30489(16) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.683604 0.604264 0.312314 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6540(4) 0.4985(2) 0.35960(16) 0.0283(6) Uani 1 1 d . . . . .
C7 C 0.5783(4) 0.4061(2) 0.32364(16) 0.0288(6) Uani 1 1 d . . . . .
C8 C 0.6832(4) 0.4360(2) 0.45456(15) 0.0266(6) Uani 1 1 d . . . . .
C9 C 0.7160(4) 0.5159(2) 0.43723(15) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.7994(4) 0.6017(2) 0.49493(16) 0.0272(6) Uani 1 1 d . . . . .
C11 C 0.8980(4) 0.7576(2) 0.53606(17) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.9247(5) 0.8432(2) 0.52319(19) 0.0396(7) Uani 1 1 d . . . . .
H12 H 0.885242 0.844814 0.475192 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0059(5) 0.9227(2) 0.5787(2) 0.0464(8) Uani 1 1 d . . . . .
H13 H 1.023978 0.979139 0.569109 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0640(5) 0.9218(2) 0.6513(2) 0.0483(9) Uani 1 1 d . . . . .
H14 H 1.120796 0.977658 0.689800 0.058 Uiso 1 1 calc R U . . .
C15 C 1.0385(5) 0.8412(2) 0.66588(19) 0.0427(8) Uani 1 1 d . . . . .
H15 H 1.077015 0.841467 0.714565 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9550(4) 0.7571(2) 0.60895(17) 0.0331(6) Uani 1 1 d . . . . .
C17 C 0.8533(4) 0.6012(2) 0.56980(16) 0.0271(6) Uani 1 1 d . . . . .
C18 C 0.8186(4) 0.5170(2) 0.58474(15) 0.0260(6) Uani 1 1 d . . . . .
C19 C 0.7329(4) 0.4364(2) 0.52812(15) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.7915(4) 0.4102(2) 0.64604(16) 0.0280(6) Uani 1 1 d . . . . .
C21 C 0.8540(4) 0.5012(2) 0.65452(16) 0.0277(6) Uani 1 1 d . . . . .
C22 C 0.9235(4) 0.5458(2) 0.73115(15) 0.0280(6) Uani 1 1 d . . . . .
H22 H 0.976626 0.609103 0.754649 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9000(4) 0.4808(2) 0.76560(16) 0.0296(6) Uani 1 1 d . . . . .
C24 C 0.9444(4) 0.4932(2) 0.84458(17) 0.0352(7) Uani 1 1 d . . . . .
C25 C 1.0603(9) 0.6015(3) 0.9652(2) 0.0772(16) Uani 1 1 d D . . . .
H25A H 0.941192 0.583952 0.983821 0.093 Uiso 0.556(18) 1 calc R U P A 1
H25B H 1.153780 0.563193 0.974718 0.093 Uiso 0.556(18) 1 calc R U P A 1
H25C H 1.016831 0.545617 0.976963 0.093 Uiso 0.444(18) 1 calc R U P A 2
H25D H 1.197015 0.617889 0.980648 0.093 Uiso 0.444(18) 1 calc R U P A 2
C26A C 1.123(2) 0.6940(6) 1.0058(4) 0.075(4) Uani 0.556(18) 1 d D . P A 1
H26A H 1.251185 0.709413 0.994052 0.112 Uiso 0.556(18) 1 calc R U P A 1
H26B H 1.124271 0.705108 1.059824 0.112 Uiso 0.556(18) 1 calc R U P A 1
H26C H 1.039610 0.733070 0.992282 0.112 Uiso 0.556(18) 1 calc R U P A 1
C26B C 0.975(2) 0.6686(10) 1.0031(5) 0.070(5) Uani 0.444(18) 1 d D . P A 2
H26D H 0.839128 0.648940 0.994509 0.105 Uiso 0.444(18) 1 calc R U P A 2
H26E H 1.005312 0.721785 0.986962 0.105 Uiso 0.444(18) 1 calc R U P A 2
H26F H 1.016027 0.686698 1.056838 0.105 Uiso 0.444(18) 1 calc R U P A 2
C27 C 0.4217(5) 0.2996(2) 0.19878(18) 0.0390(7) Uani 1 1 d D . . . .
H27A H 0.315477 0.310642 0.169007 0.047 Uiso 0.685(10) 1 calc R U P B 3
H27B H 0.369659 0.262811 0.228427 0.047 Uiso 0.685(10) 1 calc R U P B 3
H27C H 0.378037 0.307332 0.151288 0.047 Uiso 0.315(10) 1 calc R U P B 4
H27D H 0.308721 0.283287 0.221625 0.047 Uiso 0.315(10) 1 calc R U P B 4
C28A C 0.5588(8) 0.2427(4) 0.1436(3) 0.0404(14) Uani 0.685(10) 1 d D . P B 3
H28A H 0.613205 0.279290 0.113566 0.048 Uiso 0.685(10) 1 calc R U P B 3
C28B C 0.5369(17) 0.2184(7) 0.1795(7) 0.049(4) Uani 0.315(10) 1 d D . P B 4
H28B H 0.563405 0.188583 0.217355 0.059 Uiso 0.315(10) 1 calc R U P B 4
C29A C 0.7171(7) 0.2159(4) 0.1866(3) 0.0428(15) Uani 0.685(10) 1 d D . P B 3
H29A H 0.765433 0.269338 0.232914 0.051 Uiso 0.685(10) 1 calc R U P B 3
H29B H 0.666762 0.163516 0.201762 0.051 Uiso 0.685(10) 1 calc R U P B 3
C29B C 0.695(2) 0.2394(11) 0.1330(9) 0.072(5) Uani 0.315(10) 1 d D . P B 4
H29C H 0.735099 0.307341 0.151610 0.086 Uiso 0.315(10) 1 calc R U P B 4
H29D H 0.643749 0.220186 0.079654 0.086 Uiso 0.315(10) 1 calc R U P B 4
C30 C 0.8781(7) 0.1874(3) 0.1370(3) 0.0683(12) Uani 1 1 d D . . . .
H30A H 0.827625 0.139144 0.088760 0.103 Uiso 0.685(10) 1 calc R U P B 3
H30B H 0.970207 0.163098 0.162610 0.103 Uiso 0.685(10) 1 calc R U P B 3
H30C H 0.939274 0.241697 0.127854 0.103 Uiso 0.685(10) 1 calc R U P B 3
H30D H 0.978556 0.210216 0.112374 0.103 Uiso 0.315(10) 1 calc R U P B 4
H30E H 0.844461 0.120143 0.111150 0.103 Uiso 0.315(10) 1 calc R U P B 4
H30F H 0.921783 0.200361 0.189834 0.103 Uiso 0.315(10) 1 calc R U P B 4
C31 C 0.4340(10) 0.1513(5) 0.0901(4) 0.136(4) Uani 1 1 d . . . . .
H31A H 0.513420 0.100689 0.072545 0.163 Uiso 0.685(10) 1 calc R U P B 3
H31B H 0.335865 0.131990 0.118312 0.163 Uiso 0.685(10) 1 calc R U P B 3
H31C H 0.533396 0.113147 0.068023 0.163 Uiso 0.315(10) 1 calc R U P B 4
H31D H 0.337039 0.107711 0.100133 0.163 Uiso 0.315(10) 1 calc R U P B 4
C32 C 0.3414(11) 0.1669(5) 0.0225(4) 0.119(3) Uani 1 1 d . . . . .
H32A H 0.439115 0.190788 -0.003466 0.142 Uiso 1 1 calc R U . . .
H32B H 0.254785 0.214170 0.039837 0.142 Uiso 1 1 calc R U . . .
C33 C 0.2313(12) 0.0762(5) -0.0331(5) 0.138(3) Uani 1 1 d . . . . .
H33A H 0.318615 0.028870 -0.048004 0.166 Uiso 1 1 calc R U . . .
H33B H 0.133263 0.053764 -0.006495 0.166 Uiso 1 1 calc R U . . .
C34 C 0.138(2) 0.0829(7) -0.1039(6) 0.253(8) Uani 1 1 d . . . . .
H34A H 0.216345 0.060381 -0.145419 0.380 Uiso 1 1 calc R U . . .
H34B H 0.121861 0.147832 -0.095292 0.380 Uiso 1 1 calc R U . . .
H34C H 0.014263 0.044742 -0.116739 0.380 Uiso 1 1 calc R U . . .
C35 C 0.7515(4) 0.3073(2) 0.72146(18) 0.0336(6) Uani 1 1 d D . . . .
H35A H 0.620081 0.285585 0.698602 0.040 Uiso 0.505(4) 1 calc R U P C -1
H35B H 0.753512 0.317168 0.775869 0.040 Uiso 0.505(4) 1 calc R U P C -1
H35C H 0.668493 0.266935 0.676144 0.040 Uiso 0.495(4) 1 calc R U P C 2
H35D H 0.676436 0.319782 0.765351 0.040 Uiso 0.495(4) 1 calc R U P C 2
C36A C 0.8752(8) 0.2332(4) 0.6845(3) 0.0254(12) Uani 0.505(4) 1 d D . P C -1
H36A H 0.905506 0.237513 0.634965 0.030 Uiso 0.505(4) 1 calc R U P C -1
C36B C 0.9196(12) 0.2543(5) 0.7336(5) 0.0441(18) Uani 0.495(4) 1 d D . P C 2
H36B H 1.011099 0.301354 0.773499 0.053 Uiso 0.495(4) 1 calc R U P C 2
C37A C 1.0609(9) 0.2517(4) 0.7361(3) 0.0269(12) Uani 0.505(4) 1 d D . P C -1
H37A H 1.037825 0.232225 0.779607 0.032 Uiso 0.505(4) 1 calc R U P C -1
H37B H 1.108021 0.319042 0.755536 0.032 Uiso 0.505(4) 1 calc R U P C -1
C37B C 1.0219(10) 0.2224(5) 0.6649(4) 0.0451(17) Uani 0.495(4) 1 d D . P C 2
H37C H 1.045510 0.272799 0.644337 0.054 Uiso 0.495(4) 1 calc R U P C 2
H37D H 0.946787 0.168054 0.625626 0.054 Uiso 0.495(4) 1 calc R U P C 2
C38 C 1.2126(5) 0.1951(3) 0.6892(2) 0.0498(9) Uani 1 1 d . . . . .
H38D H 1.291891 0.181932 0.647260 0.075 Uiso 0.495(4) 1 calc R U P C 2
H38E H 1.187624 0.139708 0.702831 0.075 Uiso 0.495(4) 1 calc R U P C 2
H38F H 1.277452 0.246719 0.732746 0.075 Uiso 0.495(4) 1 calc R U P C 2
H38A H 1.231787 0.213203 0.645262 0.075 Uiso 0.505(4) 1 calc R U P C -1
H38B H 1.168103 0.128376 0.672312 0.075 Uiso 0.505(4) 1 calc R U P C -1
H38C H 1.331693 0.208776 0.721034 0.075 Uiso 0.505(4) 1 calc R U P C -1
C39A C 0.7653(9) 0.1376(4) 0.6706(4) 0.0402(16) Uani 0.505(4) 1 d D . P C -1
H39A H 0.855273 0.094601 0.674219 0.048 Uiso 0.505(4) 1 calc R U P C -1
H39B H 0.680314 0.143231 0.710911 0.048 Uiso 0.505(4) 1 calc R U P C -1
C39B C 0.8539(12) 0.1782(5) 0.7661(4) 0.0505(19) Uani 0.495(4) 1 d D . P C 2
H39C H 0.966358 0.154203 0.780942 0.061 Uiso 0.495(4) 1 calc R U P C 2
H39D H 0.792357 0.207492 0.812454 0.061 Uiso 0.495(4) 1 calc R U P C 2
C40A C 0.6509(11) 0.0961(5) 0.5957(5) 0.055(2) Uani 0.505(4) 1 d D . P C -1
H40A H 0.737070 0.087318 0.555430 0.066 Uiso 0.505(4) 1 calc R U P C -1
H40B H 0.566526 0.140921 0.590934 0.066 Uiso 0.505(4) 1 calc R U P C -1
C40B C 0.7218(11) 0.0983(5) 0.7143(5) 0.0499(19) Uani 0.495(4) 1 d D . P C 2
H40C H 0.784846 0.067271 0.668825 0.060 Uiso 0.495(4) 1 calc R U P C 2
H40D H 0.611128 0.122250 0.698011 0.060 Uiso 0.495(4) 1 calc R U P C 2
C41A C 0.5309(12) 0.0024(6) 0.5825(6) 0.066(2) Uani 0.505(4) 1 d . . P C -1
H41A H 0.611956 -0.039525 0.594693 0.079 Uiso 0.505(4) 1 calc R U P C -1
H41B H 0.431917 0.012917 0.617861 0.079 Uiso 0.505(4) 1 calc R U P C -1
C41B C 0.6525(19) 0.0251(7) 0.7488(7) 0.089(4) Uani 0.495(4) 1 d . . P C 2
H41C H 0.762538 0.013813 0.776535 0.106 Uiso 0.495(4) 1 calc R U P C 2
H41D H 0.564966 0.052778 0.786407 0.106 Uiso 0.495(4) 1 calc R U P C 2
C42A C 0.4377(15) -0.0460(7) 0.5028(7) 0.090(4) Uani 0.505(4) 1 d . . P C -1
H42A H 0.534076 -0.055564 0.467115 0.134 Uiso 0.505(4) 1 calc R U P C -1
H42B H 0.349330 -0.007331 0.491451 0.134 Uiso 0.505(4) 1 calc R U P C -1
H42C H 0.369557 -0.106304 0.498220 0.134 Uiso 0.505(4) 1 calc R U P C -1
C42B C 0.5639(19) -0.0598(10) 0.7007(13) 0.160(9) Uani 0.495(4) 1 d . . P C 2
H42D H 0.648982 -0.089535 0.663645 0.240 Uiso 0.495(4) 1 calc R U P C 2
H42E H 0.450145 -0.050900 0.674617 0.240 Uiso 0.495(4) 1 calc R U P C 2
H42F H 0.529297 -0.099570 0.729755 0.240 Uiso 0.495(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.728(3) . ?
S1 C8 1.752(3) . ?
S2 C19 1.755(3) . ?
S2 C20 1.729(3) . ?
O1 C2 1.459(4) . ?
O1 C3 1.342(4) . ?
O2 C3 1.217(4) . ?
O3 C24 1.216(4) . ?
O4 C24 1.338(4) . ?
O4 C25 1.462(4) . ?
N1 C4 1.401(4) . ?
N1 C7 1.362(4) . ?
N1 C27 1.462(4) . ?
N2 C10 1.328(4) . ?
N2 C11 1.352(4) . ?
N3 C16 1.353(4) . ?
N3 C17 1.335(4) . ?
N4 C20 1.358(4) . ?
N4 C23 1.403(4) . ?
N4 C35 1.467(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.487(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.463(4) . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.387(4) . ?
C6 C9 1.441(4) . ?
C8 C9 1.385(4) . ?
C8 C19 1.422(4) . ?
C9 C10 1.440(4) . ?
C10 C17 1.457(4) . ?
C11 C12 1.423(4) . ?
C11 C16 1.426(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.359(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.419(4) . ?
C17 C18 1.425(4) . ?
C18 C19 1.389(4) . ?
C18 C21 1.444(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.413(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 C24 1.458(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26A 1.381(9) . ?
C25 C26B 1.276(10) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28A 1.578(6) . ?
C27 C28B 1.524(10) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.539(7) . ?
C28A C31 1.573(8) . ?
C28B H28B 1.0000 . ?
C28B C29B 1.550(15) . ?
C28B C31 1.729(14) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30 1.533(7) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30 1.621(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.520(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.534(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36A 1.520(6) . ?
C35 C36B 1.578(8) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.551(7) . ?
C36A C39A 1.530(7) . ?
C36B H36B 1.0000 . ?
C36B C37B 1.489(11) . ?
C36B C39B 1.552(9) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38 1.582(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38 1.566(8) . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.499(10) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.486(10) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.540(11) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.545(11) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.518(15) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.376(19) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 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
C7 S1 C8 88.51(13) . . ?
C20 S2 C19 88.65(13) . . ?
C3 O1 C2 114.3(3) . . ?
C24 O4 C25 115.1(3) . . ?
C4 N1 C27 129.7(2) . . ?
C7 N1 C4 106.2(2) . . ?
C7 N1 C27 124.0(3) . . ?
C10 N2 C11 116.5(2) . . ?
C17 N3 C16 116.4(2) . . ?
C20 N4 C23 106.1(2) . . ?
C20 N4 C35 123.5(2) . . ?
C23 N4 C35 130.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.8(3) . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 111.4(3) . . ?
O2 C3 O1 122.9(3) . . ?
O2 C3 C4 125.7(3) . . ?
N1 C4 C3 122.0(3) . . ?
C5 C4 N1 109.4(2) . . ?
C5 C4 C3 128.6(3) . . ?
C4 C5 H5 126.5 . . ?
C4 C5 C6 107.1(3) . . ?
C6 C5 H5 126.5 . . ?
C5 C6 C9 143.2(3) . . ?
C7 C6 C5 106.4(2) . . ?
C7 C6 C9 110.4(3) . . ?
N1 C7 S1 133.5(2) . . ?
N1 C7 C6 111.0(3) . . ?
C6 C7 S1 115.5(2) . . ?
C9 C8 S1 114.2(2) . . ?
C9 C8 C19 121.4(3) . . ?
C19 C8 S1 124.4(2) . . ?
C8 C9 C6 111.3(2) . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 C6 129.0(3) . . ?
N2 C10 C9 119.4(2) . . ?
N2 C10 C17 121.9(3) . . ?
C9 C10 C17 118.7(3) . . ?
N2 C11 C12 119.5(3) . . ?
N2 C11 C16 121.8(3) . . ?
C12 C11 C16 118.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
N3 C16 C11 121.9(3) . . ?
N3 C16 C15 118.9(3) . . ?
C15 C16 C11 119.2(3) . . ?
N3 C17 C10 121.4(3) . . ?
N3 C17 C18 118.9(2) . . ?
C18 C17 C10 119.7(2) . . ?
C17 C18 C21 129.1(3) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 C21 111.0(2) . . ?
C8 C19 S2 125.1(2) . . ?
C18 C19 S2 114.1(2) . . ?
C18 C19 C8 120.7(3) . . ?
N4 C20 S2 133.2(2) . . ?
N4 C20 C21 111.4(2) . . ?
C21 C20 S2 115.3(2) . . ?
C20 C21 C18 110.9(2) . . ?
C20 C21 C22 105.9(2) . . ?
C22 C21 C18 143.2(3) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 C21 107.5(3) . . ?
C23 C22 H22 126.2 . . ?
N4 C23 C24 122.3(3) . . ?
C22 C23 N4 109.1(2) . . ?
C22 C23 C24 128.6(3) . . ?
O3 C24 O4 123.0(3) . . ?
O3 C24 C23 125.8(3) . . ?
O4 C24 C23 111.2(3) . . ?
O4 C25 H25A 108.7 . . ?
O4 C25 H25B 108.7 . . ?
O4 C25 H25C 109.0 . . ?
O4 C25 H25D 109.0 . . ?
H25A C25 H25B 107.6 . . ?
H25C C25 H25D 107.8 . . ?
C26A C25 O4 114.2(5) . . ?
C26A C25 H25A 108.7 . . ?
C26A C25 H25B 108.7 . . ?
C26B C25 O4 112.7(6) . . ?
C26B C25 H25C 109.0 . . ?
C26B C25 H25D 109.0 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N1 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
N1 C27 H27C 108.4 . . ?
N1 C27 H27D 108.4 . . ?
N1 C27 C28A 111.1(3) . . ?
N1 C27 C28B 115.5(5) . . ?
H27A C27 H27B 108.0 . . ?
H27C C27 H27D 107.5 . . ?
C28A C27 H27A 109.4 . . ?
C28A C27 H27B 109.4 . . ?
C28B C27 H27C 108.4 . . ?
C28B C27 H27D 108.4 . . ?
C27 C28A H28A 110.3 . . ?
C29A C28A C27 111.6(4) . . ?
C29A C28A H28A 110.3 . . ?
C29A C28A C31 108.7(5) . . ?
C31 C28A C27 105.6(5) . . ?
C31 C28A H28A 110.3 . . ?
C27 C28B H28B 120.1 . . ?
C27 C28B C29B 107.1(9) . . ?
C27 C28B C31 100.8(7) . . ?
C29B C28B H28B 120.1 . . ?
C29B C28B C31 81.1(10) . . ?
C31 C28B H28B 120.1 . . ?
C28A C29A H29A 109.6 . . ?
C28A C29A H29B 109.6 . . ?
H29A C29A H29B 108.1 . . ?
C30 C29A C28A 110.4(4) . . ?
C30 C29A H29A 109.6 . . ?
C30 C29A H29B 109.6 . . ?
C28B C29B H29C 108.8 . . ?
C28B C29B H29D 108.8 . . ?
C28B C29B C30 113.9(10) . . ?
H29C C29B H29D 107.7 . . ?
C30 C29B H29C 108.8 . . ?
C30 C29B H29D 108.8 . . ?
C29A C30 H30A 109.5 . . ?
C29A C30 H30B 109.5 . . ?
C29A C30 H30C 109.5 . . ?
C29B C30 H30D 109.5 . . ?
C29B C30 H30E 109.5 . . ?
C29B C30 H30F 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C28A C31 H31A 109.5 . . ?
C28A C31 H31B 109.5 . . ?
C28B C31 H31C 102.7 . . ?
C28B C31 H31D 102.7 . . ?
H31A C31 H31B 108.1 . . ?
H31C C31 H31D 105.0 . . ?
C32 C31 C28A 110.7(7) . . ?
C32 C31 C28B 137.6(7) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 102.7 . . ?
C32 C31 H31D 102.7 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.1(7) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 115.7(8) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.4 . . ?
N4 C35 H35B 109.4 . . ?
N4 C35 H35C 109.1 . . ?
N4 C35 H35D 109.1 . . ?
N4 C35 C36A 111.2(3) . . ?
N4 C35 C36B 112.4(3) . . ?
H35A C35 H35B 108.0 . . ?
H35C C35 H35D 107.9 . . ?
C36A C35 H35A 109.4 . . ?
C36A C35 H35B 109.4 . . ?
C36B C35 H35C 109.1 . . ?
C36B C35 H35D 109.1 . . ?
C35 C36A H36A 108.9 . . ?
C35 C36A C37A 108.9(4) . . ?
C35 C36A C39A 108.5(4) . . ?
C37A C36A H36A 108.9 . . ?
C39A C36A H36A 108.9 . . ?
C39A C36A C37A 112.6(5) . . ?
C35 C36B H36B 106.1 . . ?
C37B C36B C35 111.4(6) . . ?
C37B C36B H36B 106.1 . . ?
C37B C36B C39B 115.4(6) . . ?
C39B C36B C35 111.1(6) . . ?
C39B C36B H36B 106.1 . . ?
C36A C37A H37A 109.8 . . ?
C36A C37A H37B 109.8 . . ?
C36A C37A C38 109.3(4) . . ?
H37A C37A H37B 108.3 . . ?
C38 C37A H37A 109.8 . . ?
C38 C37A H37B 109.8 . . ?
C36B C37B H37C 110.3 . . ?
C36B C37B H37D 110.3 . . ?
C36B C37B C38 106.9(6) . . ?
H37C C37B H37D 108.6 . . ?
C38 C37B H37C 110.3 . . ?
C38 C37B H37D 110.3 . . ?
C37A C38 H38A 109.5 . . ?
C37A C38 H38B 109.5 . . ?
C37A C38 H38C 109.5 . . ?
C37B C38 H38D 109.5 . . ?
C37B C38 H38E 109.5 . . ?
C37B C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36A C39A H39A 108.8 . . ?
C36A C39A H39B 108.8 . . ?
H39A C39A H39B 107.7 . . ?
C40A C39A C36A 113.9(6) . . ?
C40A C39A H39A 108.8 . . ?
C40A C39A H39B 108.8 . . ?
C36B C39B H39C 108.5 . . ?
C36B C39B H39D 108.5 . . ?
H39C C39B H39D 107.5 . . ?
C40B C39B C36B 115.3(7) . . ?
C40B C39B H39C 108.5 . . ?
C40B C39B H39D 108.5 . . ?
C39A C40A H40A 108.6 . . ?
C39A C40A H40B 108.6 . . ?
C39A C40A C41A 114.6(7) . . ?
H40A C40A H40B 107.6 . . ?
C41A C40A H40A 108.6 . . ?
C41A C40A H40B 108.6 . . ?
C39B C40B H40C 108.7 . . ?
C39B C40B H40D 108.7 . . ?
C39B C40B C41B 114.4(8) . . ?
H40C C40B H40D 107.6 . . ?
C41B C40B H40C 108.7 . . ?
C41B C40B H40D 108.7 . . ?
C40A C41A H41A 108.7 . . ?
C40A C41A H41B 108.7 . . ?
H41A C41A H41B 107.6 . . ?
C42A C41A C40A 114.3(9) . . ?
C42A C41A H41A 108.7 . . ?
C42A C41A H41B 108.7 . . ?
C40B C41B H41C 107.8 . . ?
C40B C41B H41D 107.8 . . ?
H41C C41B H41D 107.1 . . ?
C42B C41B C40B 118.0(12) . . ?
C42B C41B H41C 107.8 . . ?
C42B C41B H41D 107.8 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C6 -0.1(3) . . . . ?
S1 C8 C9 C10 178.9(2) . . . . ?
S1 C8 C19 S2 -1.9(4) . . . . ?
S1 C8 C19 C18 179.2(2) . . . . ?
S2 C20 C21 C18 0.4(3) . . . . ?
S2 C20 C21 C22 178.03(19) . . . . ?
O1 C3 C4 N1 179.4(3) . . . . ?
O1 C3 C4 C5 -3.1(4) . . . . ?
O2 C3 C4 N1 -1.4(5) . . . . ?
O2 C3 C4 C5 176.1(3) . . . . ?
N1 C4 C5 C6 0.0(3) . . . . ?
N1 C27 C28A C29A 64.2(5) . . . . ?
N1 C27 C28A C31 -177.8(4) . . . . ?
N1 C27 C28B C29B -66.7(11) . . . . ?
N1 C27 C28B C31 -150.6(5) . . . . ?
N2 C10 C17 N3 -1.5(4) . . . . ?
N2 C10 C17 C18 177.1(2) . . . . ?
N2 C11 C12 C13 -178.3(3) . . . . ?
N2 C11 C16 N3 -1.7(5) . . . . ?
N2 C11 C16 C15 178.6(3) . . . . ?
N3 C17 C18 C19 178.2(2) . . . . ?
N3 C17 C18 C21 0.9(4) . . . . ?
N4 C20 C21 C18 -177.3(2) . . . . ?
N4 C20 C21 C22 0.3(3) . . . . ?
N4 C23 C24 O3 -2.9(5) . . . . ?
N4 C23 C24 O4 178.2(3) . . . . ?
N4 C35 C36A C37A 77.2(5) . . . . ?
N4 C35 C36A C39A -159.8(4) . . . . ?
N4 C35 C36B C37B -66.5(6) . . . . ?
N4 C35 C36B C39B 163.3(5) . . . . ?
C2 O1 C3 O2 -1.6(4) . . . . ?
C2 O1 C3 C4 177.6(3) . . . . ?
C3 O1 C2 C1 177.5(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C4 N1 C7 S1 -179.5(2) . . . . ?
C4 N1 C7 C6 0.3(3) . . . . ?
C4 N1 C27 C28A 82.5(4) . . . . ?
C4 N1 C27 C28B 118.9(7) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C9 179.3(4) . . . . ?
C5 C6 C7 S1 179.50(19) . . . . ?
C5 C6 C7 N1 -0.3(3) . . . . ?
C5 C6 C9 C8 -179.1(4) . . . . ?
C5 C6 C9 C10 2.0(6) . . . . ?
C6 C9 C10 N2 2.3(4) . . . . ?
C6 C9 C10 C17 -179.1(3) . . . . ?
C7 S1 C8 C9 0.1(2) . . . . ?
C7 S1 C8 C19 180.0(2) . . . . ?
C7 N1 C4 C3 177.8(3) . . . . ?
C7 N1 C4 C5 -0.2(3) . . . . ?
C7 N1 C27 C28A -102.9(4) . . . . ?
C7 N1 C27 C28B -66.4(7) . . . . ?
C7 C6 C9 C8 0.0(3) . . . . ?
C7 C6 C9 C10 -178.8(3) . . . . ?
C8 S1 C7 N1 179.7(3) . . . . ?
C8 S1 C7 C6 -0.1(2) . . . . ?
C8 C9 C10 N2 -176.4(2) . . . . ?
C8 C9 C10 C17 2.1(4) . . . . ?
C9 C6 C7 S1 0.0(3) . . . . ?
C9 C6 C7 N1 -179.7(2) . . . . ?
C9 C8 C19 S2 178.0(2) . . . . ?
C9 C8 C19 C18 -0.9(4) . . . . ?
C9 C10 C17 N3 180.0(2) . . . . ?
C9 C10 C17 C18 -1.4(4) . . . . ?
C10 N2 C11 C12 -179.7(3) . . . . ?
C10 N2 C11 C16 0.9(4) . . . . ?
C10 C17 C18 C19 -0.4(4) . . . . ?
C10 C17 C18 C21 -177.7(3) . . . . ?
C11 N2 C10 C9 179.1(2) . . . . ?
C11 N2 C10 C17 0.6(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C11 C16 N3 178.9(3) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 N3 -179.7(3) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C16 N3 C17 C10 0.7(4) . . . . ?
C16 N3 C17 C18 -177.8(2) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
C17 N3 C16 C11 0.7(4) . . . . ?
C17 N3 C16 C15 -179.5(3) . . . . ?
C17 C18 C19 S2 -177.4(2) . . . . ?
C17 C18 C19 C8 1.6(4) . . . . ?
C17 C18 C21 C20 177.0(3) . . . . ?
C17 C18 C21 C22 0.9(6) . . . . ?
C18 C21 C22 C23 176.2(4) . . . . ?
C19 S2 C20 N4 176.9(3) . . . . ?
C19 S2 C20 C21 -0.2(2) . . . . ?
C19 C8 C9 C6 -180.0(2) . . . . ?
C19 C8 C9 C10 -1.0(4) . . . . ?
C19 C18 C21 C20 -0.5(3) . . . . ?
C19 C18 C21 C22 -176.7(4) . . . . ?
C20 S2 C19 C8 -179.1(3) . . . . ?
C20 S2 C19 C18 -0.1(2) . . . . ?
C20 N4 C23 C22 0.3(3) . . . . ?
C20 N4 C23 C24 178.4(3) . . . . ?
C20 N4 C35 C36A 74.0(4) . . . . ?
C20 N4 C35 C36B 110.5(4) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C18 C19 S2 0.3(3) . . . . ?
C21 C18 C19 C8 179.4(2) . . . . ?
C21 C22 C23 N4 -0.1(3) . . . . ?
C21 C22 C23 C24 -178.1(3) . . . . ?
C22 C23 C24 O3 174.8(3) . . . . ?
C22 C23 C24 O4 -4.1(5) . . . . ?
C23 N4 C20 S2 -177.5(2) . . . . ?
C23 N4 C20 C21 -0.4(3) . . . . ?
C23 N4 C35 C36A -110.9(4) . . . . ?
C23 N4 C35 C36B -74.4(5) . . . . ?
C24 O4 C25 C26A -171.8(8) . . . . ?
C24 O4 C25 C26B -119.1(10) . . . . ?
C25 O4 C24 O3 -5.0(5) . . . . ?
C25 O4 C24 C23 173.9(3) . . . . ?
C27 N1 C4 C3 -6.9(5) . . . . ?
C27 N1 C4 C5 175.2(3) . . . . ?
C27 N1 C7 S1 4.8(5) . . . . ?
C27 N1 C7 C6 -175.4(3) . . . . ?
C27 C28A C29A C30 -163.2(4) . . . . ?
C27 C28A C31 C32 87.1(7) . . . . ?
C27 C28B C29B C30 155.7(9) . . . . ?
C27 C28B C31 C32 32.4(15) . . . . ?
C28A C31 C32 C33 175.8(6) . . . . ?
C28B C31 C32 C33 -164.9(10) . . . . ?
C29A C28A C31 C32 -153.0(6) . . . . ?
C29B C28B C31 C32 -73.4(12) . . . . ?
C31 C28A C29A C30 80.7(6) . . . . ?
C31 C28B C29B C30 -105.7(11) . . . . ?
C31 C32 C33 C34 -178.3(10) . . . . ?
C35 N4 C20 S2 -1.5(4) . . . . ?
C35 N4 C20 C21 175.7(2) . . . . ?
C35 N4 C23 C22 -175.4(3) . . . . ?
C35 N4 C23 C24 2.7(5) . . . . ?
C35 C36A C37A C38 -163.7(4) . . . . ?
C35 C36A C39A C40A 89.6(7) . . . . ?
C35 C36B C37B C38 165.4(5) . . . . ?
C35 C36B C39B C40B 67.7(8) . . . . ?
C36A C39A C40A C41A -176.8(6) . . . . ?
C36B C39B C40B C41B -177.9(8) . . . . ?
C37A C36A C39A C40A -149.7(6) . . . . ?
C37B C36B C39B C40B -60.4(10) . . . . ?
C39A C36A C37A C38 75.8(6) . . . . ?
C39A C40A C41A C42A -171.6(8) . . . . ?
C39B C36B C37B C38 -66.6(8) . . . . ?
C39B C40B C41B C42B -166.2(11) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id SW-308
_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_iw23005b
_database_code_depnum_ccdc_archive 'CCDC 2502203'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2023-06-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C56 H57 N4 O4 S2)'
_chemical_formula_sum            'C56 H57 N4 O4 S2'
_chemical_formula_weight         914.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C62H60N6O2S2
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6908(4)
_cell_length_b                   13.6471(6)
_cell_length_c                   14.8875(6)
_cell_angle_alpha                98.276(4)
_cell_angle_beta                 101.073(3)
_cell_angle_gamma                104.494(3)
_cell_volume                     2399.33(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.6890
_cell_measurement_theta_min      4.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             970
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0254
-1 -2 -1 0.0545
2 1 1 0.0591
1 2 1 0.0648
0 0 -1 0.0259
0 0 1 0.0332
-2 -1 0 0.0674
-1 1 0 0.0239
1 1 -1 0.0720
-1 -1 2 0.0601
0 -1 1 0.0561

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of dichloromethane and methanol  by slow evaporation'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0019 -0.9997 0.0001 0.1431 -0.0156 -0.0369
-0.9955 -2.0027 -1.0016 0.1271 -0.0145 0.3212
1.9974 1.0030 1.0017 0.0160 -0.0011 -0.3580
0.9955 2.0027 1.0016 -0.1271 0.0145 -0.3212
0.0012 -0.0016 -0.9998 0.0004 -0.0904 0.0584
-0.0012 0.0016 0.9998 -0.0004 0.0904 -0.0584
-1.9986 -1.0014 -0.0018 -0.0164 0.0915 0.2996
-1.0019 0.9997 -0.0001 -0.1431 0.0156 0.0369
0.9997 0.9993 -0.9986 -0.0364 -0.1462 -0.1291
-1.0009 -0.9977 1.9985 0.0361 0.2367 0.0707
0.0005 -0.9987 0.9993 0.0896 0.1106 0.0169

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.378
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2792
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  31.00   1.00    7.50    --  -42.50  77.00 152.00  105
  2  ω    -21.00  74.00   1.00    7.50    --   42.50 -77.00  27.00   95
  3  ω     37.00 142.00   1.00   15.00    --  111.00 -77.00  27.00  105
  4  ω    103.00 178.00   1.00   15.00    --  111.00  77.00 152.00   75
  5  ω    -65.00  30.00   1.00    7.50    --  -42.50  38.00 -90.00   95
  6  ω   -113.00 -16.00   1.00    7.50    --  -42.50 -57.00 -30.00   97
  7  ω   -115.00 -20.00   1.00    7.50    --  -42.50 -38.00   0.00   95
  8  ω     20.00 115.00   1.00    7.50    --   42.50  38.00 -30.00   95
  9  ω     13.00 114.00   1.00    7.50    --   42.50  69.00 -96.46  101
 10  ω     10.00  42.00   1.00    7.50    --   42.50  81.00 -75.43   32
 11  ω     30.00 107.00   1.00   15.00    --  111.00 -94.00  90.00   77
 12  ω     87.00 178.00   1.00   15.00    --  111.00  30.00 -90.00   91
 13  ω     97.00 178.00   1.00   15.00    --  111.00 125.00  90.00   81
 14  ω     30.00 107.00   1.00   15.00    --  111.00 -94.00   0.00   77
 15  ω     41.00 112.00   1.00   15.00    --  111.00-125.00-180.00   71
 16  ω     97.00 178.00   1.00   15.00    --  111.00 125.00 -30.00   81
 17  ω     30.00 107.00   1.00   15.00    --  111.00 -94.00 -30.00   77
 18  ω     36.00 135.00   1.00   15.00    --  111.00 -30.00  30.00   99
 19  ω     87.00 178.00   1.00   15.00    --  111.00  30.00 -30.00   91
 20  ω     37.00 108.00   1.00   15.00    --  111.00-109.00 -53.81   71
 21  ω     30.00 107.00   1.00   15.00    --  111.00 -94.00  30.00   77
 22  ω     41.00 123.00   1.00   15.00    --  111.00-138.00 166.02   82
 23  ω     83.00 178.00   1.00   15.00    --  111.00  63.00 172.08   95
 24  ω     37.00 110.00   1.00   15.00    --  111.00 -77.00 -30.00   73
 25  ω     50.00  76.00   1.00   15.00    --  111.00-125.00-120.00   26
 26  ω     79.00 109.00   1.00   15.00    --  111.00-125.00-120.00   30
 27  ω    134.00 173.00   1.00   15.00    --  111.00  77.00 150.00   39
 28  ω     76.00 106.00   1.00   15.00    --  111.00  15.00 120.00   30
 29  ω    130.00 160.00   1.00   15.00    --  111.00  15.00 120.00   30
 30  ω    119.00 145.00   1.00   15.00    --  111.00 125.00 120.00   26
 31  ω    153.00 178.00   1.00   15.00    --  111.00  77.00  30.00   25
 32  ω     99.00 125.00   1.00   15.00    --  111.00 -45.00   0.00   26
 33  ω     40.00  73.00   1.00   15.00    --  111.00 -45.00   0.00   33
 34  ω    108.00 136.00   1.00   15.00    --  111.00  77.00  30.00   28
 35  ω     72.00 107.00   1.00   15.00    --  111.00 -94.00-120.00   35
 36  ω     66.00 106.00   1.00   15.00    --  111.00  15.00  90.00   40
 37  ω    117.00 143.00   1.00   15.00    --  111.00  15.00  90.00   26
 38  ω     36.00  62.00   1.00   15.00    --  111.00 -94.00-120.00   26
 39  ω     59.00 107.00   1.00   15.00    --  111.00 -97.00 165.22   48
 40  ω     97.00 136.00   1.00   15.00    --  111.00 -68.00  11.18   39
 41  ω     71.00 106.00   1.00   15.00    --  111.00  15.00-120.00   35
 42  ω    121.00 178.00   1.00   15.00    --  111.00  15.00-120.00   57
 43  ω     51.00 107.00   1.00   15.00    --  111.00 -94.00 -60.00   56
 44  ω     59.00  84.00   1.00   15.00    --  111.00 -30.00-180.00   25
 45  ω    110.00 135.00   1.00   15.00    --  111.00 -30.00-180.00   25
 46  ω     83.00 110.00   1.00   15.00    --  111.00-117.00-112.98   27
 47  ω     60.00 110.00   1.00   15.00    --  111.00-125.00-150.00   50
 48  ω    116.00 147.00   1.00   15.00    --  111.00  77.00 -30.00   31
 49  ω    119.00 178.00   1.00   15.00    --  111.00  30.00 -60.00   59
 50  ω     74.00 100.00   1.00   15.00    --  111.00 -61.00   0.00   26
 51  ω     91.00 138.00   1.00   15.00    --  111.00 -61.00 120.00   47
 52  ω     71.00 110.00   1.00   15.00    --  111.00-125.00 -60.00   39
 53  ω     66.00 108.00   1.00   15.00    --  111.00-102.00  59.12   42
 54  ω     80.00 106.00   1.00   15.00    --  111.00-100.00-136.20   26
 55  ω    129.00 155.00   1.00   15.00    --  111.00 125.00 -60.00   26
 56  ω     95.00 121.00   1.00   15.00    --  111.00  45.00-150.00   26
 57  ω    103.00 138.00   1.00   15.00    --  111.00 -61.00-120.00   35
 58  ω     91.00 123.00   1.00   15.00    --  111.00 -71.00 166.18   32
 59  ω     89.00 115.00   1.00   15.00    --  111.00 -77.00-150.00   26
 60  ω    111.00 178.00   1.00   15.00    --  111.00  77.00  60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0532039000
_diffrn_orient_matrix_UB_12      -0.0898413000
_diffrn_orient_matrix_UB_13      -0.0001438000
_diffrn_orient_matrix_UB_21      -0.0357224000
_diffrn_orient_matrix_UB_22      -0.0202402000
_diffrn_orient_matrix_UB_23      0.0904353000
_diffrn_orient_matrix_UB_31      -0.1120648000
_diffrn_orient_matrix_UB_32      -0.0754475000
_diffrn_orient_matrix_UB_33      -0.0584218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6801
_reflns_number_total             9933
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         9933
_refine_ls_number_restraints     1693
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      0.951
_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)+(0.1569P)²+3.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2387
_refine_special_details          
;
Crystals of IW23005b cracked when flash-cooled at 120 K .  When flash-cooled at 150 K the crystal slowly degraded over the course of a data collection.  The crystal was stable when flash-cooled at 200 K.  Data sets were measured at 200, 150, 120 and 100 K with the aim of reducing temperature (60 K/hour transition speed) whilst maintaining crystal integrity.  We have not investigated a phase transition.  The structure suffers from whole molecule disorder, compounded by a change in orientation of the alkyl chains.  The whole molecule disorder was handled using SAME and various RIGU, SIMU, DELU and SADI, particularly on the alkyl chains, to control the geometry.

#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

220_ALERT_2_B NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.7 Ratio

Whole molecule disorder, as discussed above.

#===============================================================================
088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.42 Note
213_ALERT_2_C Atom C36             has ADP max/min Ratio .....        3.5 prolat
213_ALERT_2_C Atom C37             has ADP max/min Ratio .....        3.2 prolat
213_ALERT_2_C Atom C38             has ADP max/min Ratio .....        3.2 prolat
213_ALERT_2_C Atom C39             has ADP max/min Ratio .....        3.4 prolat
213_ALERT_2_C Atom C1A             has ADP max/min Ratio .....        3.3 prolat
213_ALERT_2_C Atom C38A            has ADP max/min Ratio .....        3.2 prolat
213_ALERT_2_C Atom C39A            has ADP max/min Ratio .....        3.2 prolat
213_ALERT_2_C Atom C41A            has ADP max/min Ratio .....        3.1 prolat
220_ALERT_2_C NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        3.7 Ratio
222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        9.1 Ratio
222_ALERT_3_C NonSolvent Resd 2  H   Uiso(max)/Uiso(min) Range        4.6 Ratio
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note

Whole molecule disorder, as discussed above.

906_ALERT_3_C Large K Value in the Analysis of Variance ......      4.185 Check
977_ALERT_2_C Check Negative Difference Density on H34B      .      -0.38 eA-3
#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C36 = C37-C36
 1.52 with sigma of 0.02
 C33-C32 \\sim C32-C31
 with sigma of 0.02
 C38-C36 \\sim C36-C35
 with sigma of 0.02
 C32A-C31A \\sim C31A-C28A
 with sigma of 0.02
3. Rigid bond restraints
 C27A, C29A, C28A, C28, C30A, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C33A, C32A, C32, C34A, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13A, C14A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A,
 C54A, C55A, C56A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C42A, C41A, C40A, C37A, C36A, C38A, C39A, C35A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C38, C36, C39, C37, C40, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C27A \\sim C29A \\sim C28A \\sim C28 \\sim C30A \\sim C29: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C31 \\sim C33A \\sim C32A \\sim C32 \\sim C34A \\sim C33: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C13A \\sim C14A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim
C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim
C55A \\sim C56A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C42A \\sim C41A \\sim C40A \\sim C37A \\sim C36A \\sim C38A \\sim C39A \\sim
C35A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C35 \\sim C38 \\sim C36 \\sim C39 \\sim C37 \\sim C40 \\sim C41 \\sim C42:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 S1, C55, C39, S2, C31, O1, C47, O2, C27, O3, C35, O4, C43, N1, C51, N2, C25,
 N3, C29, N4, C33, C1, C37, C2, C41, C3, C45, C4, C49, C5, C53, C6, C24, C7,
 C26, C8, C28, C9, C30, C10, C32, C11, C34, C12, C36, C13, C38, C14, C40, C15,
 C42, C16, C44, C17, C46, C18, C48, C19, C50, C20, C52, C21, C54, C22, C56, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, C55A, C39A, S2A, C31A, O1A, C47A, O2A, C27A, O3A, C35A, O4A, C43A, N1A,
 C51A, N2A, C25A, N3A, C29A, N4A, C33A, C1A, C37A, C2A, C41A, C3A, C45A, C4A,
 C49A, C5A, C53A, C6A, C24A, C7A, C26A, C8A, C28A, C9A, C30A, C10A, C32A, C11A,
 C34A, C12A, C36A, C13A, C38A, C14A, C40A, C15A, C42A, C16A, C44A, C17A, C46A,
 C18A, C48A, C19A, C50A, C20A, C52A, C21A, C54A, C22A, C56A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{S1, S2, O1, O2, O3, O4, N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7, C8, C9,
C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41,
C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{S1A, S2A, O1A, O2A, O3A, O4A, N1A, N2A, N3A, N4A, C1A, C2A, C3A, C4A, C5A,
C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A,
C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A,
C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A,
C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A}
7. Others
 Sof(S1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(N2A)=
 Sof(N3A)=Sof(N4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33C)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(N1)=Sof(N2)=Sof(N3)=
 Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C28(H28), C36(H36), C43(H43), C50(H50), C28A(H28A), C36A(H36A), C43A(H43A),
 C50A(H50A)
8.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B),
  C41(H41A,H41B), C2A(H2AA,H2AB), C25A(H25C,H25D), C27A(H27C,H27D), C29A(H29C,
 H29D), C31A(H31C,H31D), C32A(H32A,H32B), C35A(H35C,H35D), C37A(H37C,H37D),
 C38A(H38C,H38D), C40A(H40C,H40D), C41A(H41C,H41D)
8.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C39(H39A,H39B,
 H39C), C42(H42A,H42B,H42C), C1A(H1AA,H1AB,H1AC), C26A(H26D,H26E,H26F),
 C30A(H30D,H30E,H30F), C34A(H34D,H34E,H34F), C39A(H39D,H39E,H39F), C42A(H42D,
 H42E,H42F)
8.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C15(H15), C22(H22), C32(H32), C45(H45), C46(H46), C47(H47),
 C48(H48), C52(H52), C53(H53), C54(H54), C55(H55), C5A(H5A), C12A(H12A),
 C15A(H15A), C22A(H22A), C33A(H33C), C45A(H45A), C46A(H46A), C47A(H47A),
 C48A(H48A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A)
8.e Fitted hexagon refined as free rotating group:
 C51A(C52A,C53A,C54A,C55A,C56A)
8.f Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.3926(4) 0.6511(4) -0.1119(3) 0.0566(8) Uani 0.763(4) 1 d D . P A 1
S2 S 0.2671(2) 0.4960(3) 0.0234(2) 0.0571(7) Uani 0.763(4) 1 d D . P A 1
O1 O 0.8424(6) 0.9395(7) -0.1411(7) 0.0497(17) Uani 0.763(4) 1 d D . P A 1
O2 O 0.7034(8) 0.9319(6) -0.2643(5) 0.063(2) Uani 0.763(4) 1 d D . P A 1
O3 O 0.3394(6) 0.3197(7) 0.3843(5) 0.0629(17) Uani 0.763(4) 1 d D . P A 1
O4 O 0.1620(4) 0.2538(5) 0.2971(5) 0.0706(16) Uani 0.763(4) 1 d D . P A 1
N1 N 0.5532(6) 0.7910(7) -0.1800(5) 0.0504(17) Uani 0.763(4) 1 d D . P A 1
N2 N 0.2263(4) 0.3830(5) 0.1642(5) 0.0562(15) Uani 0.763(4) 1 d D . P A 1
N3 N 0.7493(5) 0.7287(7) 0.1360(6) 0.0419(16) Uani 0.763(4) 1 d D . P A 1
N4 N 0.6434(6) 0.6069(7) 0.2519(6) 0.0405(15) Uani 0.763(4) 1 d D . P A 1
C1 C 1.0354(8) 1.0244(12) -0.1183(11) 0.064(3) Uani 0.763(4) 1 d D . P A 1
H1A H 1.092132 1.065319 -0.145042 0.096 Uiso 0.763(4) 1 calc R U P A 1
H1B H 1.035025 1.064161 -0.058106 0.096 Uiso 0.763(4) 1 calc R U P A 1
H1C H 1.053068 0.960153 -0.109007 0.096 Uiso 0.763(4) 1 calc R U P A 1
C2 C 0.9217(8) 0.9994(8) -0.1841(9) 0.056(3) Uani 0.763(4) 1 d D . P A 1
H2A H 0.902781 1.063681 -0.194125 0.067 Uiso 0.763(4) 1 calc R U P A 1
H2B H 0.920909 0.959190 -0.245263 0.067 Uiso 0.763(4) 1 calc R U P A 1
C3 C 0.7352(6) 0.9084(6) -0.1911(6) 0.0494(19) Uani 0.763(4) 1 d D . P A 1
C4 C 0.6670(6) 0.8426(7) -0.1425(6) 0.0457(17) Uani 0.763(4) 1 d D . P A 1
C5 C 0.7011(6) 0.8154(7) -0.0577(5) 0.0440(18) Uani 0.763(4) 1 d D . P A 1
H5 H 0.774364 0.839307 -0.017890 0.053 Uiso 0.763(4) 1 calc R U P A 1
C6 C 0.6083(6) 0.7465(9) -0.0415(6) 0.047(2) Uani 0.763(4) 1 d D . P A 1
C7 C 0.5195(6) 0.7344(9) -0.1176(7) 0.0500(19) Uani 0.763(4) 1 d D . P A 1
C8 C 0.4595(6) 0.6325(8) -0.0051(6) 0.0509(18) Uani 0.763(4) 1 d D . P A 1
C9 C 0.5730(6) 0.6871(9) 0.0247(6) 0.0457(17) Uani 0.763(4) 1 d D . P A 1
C10 C 0.6389(6) 0.6783(9) 0.1116(6) 0.0408(17) Uani 0.763(4) 1 d D . P A 1
C11 C 0.8073(6) 0.7156(11) 0.2172(7) 0.0389(18) Uani 0.763(4) 1 d D . P A 1
C12 C 0.9249(6) 0.7673(9) 0.2484(6) 0.0378(19) Uani 0.763(4) 1 d D . P A 1
H12 H 0.962037 0.806919 0.210166 0.045 Uiso 0.763(4) 1 calc R U P A 1
C13 C 0.9832(6) 0.7600(6) 0.3319(5) 0.0379(14) Uani 0.763(4) 1 d D . P A 1
C14 C 0.9295(6) 0.7026(8) 0.3928(5) 0.0413(14) Uani 0.763(4) 1 d D . P A 1
C15 C 0.8178(7) 0.6514(13) 0.3640(8) 0.0406(18) Uani 0.763(4) 1 d D . P A 1
H15 H 0.782466 0.611704 0.403117 0.049 Uiso 0.763(4) 1 calc R U P A 1
C16 C 0.7537(7) 0.6566(12) 0.2761(7) 0.0393(19) Uani 0.763(4) 1 d D . P A 1
C17 C 0.5864(6) 0.6153(8) 0.1689(6) 0.0415(17) Uani 0.763(4) 1 d D . P A 1
C18 C 0.4687(5) 0.5607(7) 0.1373(6) 0.0459(17) Uani 0.763(4) 1 d D . P A 1
C19 C 0.4089(5) 0.5702(7) 0.0517(6) 0.0490(17) Uani 0.763(4) 1 d D . P A 1
C20 C 0.2906(5) 0.4527(6) 0.1265(7) 0.0534(18) Uani 0.763(4) 1 d D . P A 1
C21 C 0.3994(5) 0.4917(5) 0.1817(6) 0.0461(16) Uani 0.763(4) 1 d D . P A 1
C22 C 0.4025(5) 0.4439(7) 0.2588(6) 0.050(2) Uani 0.763(4) 1 d D . P A 1
H22 H 0.465368 0.454734 0.309395 0.060 Uiso 0.763(4) 1 calc R U P A 1
C23 C 0.2954(6) 0.3770(5) 0.2473(7) 0.0556(17) Uani 0.763(4) 1 d D . P A 1
C24 C 0.2566(5) 0.3108(6) 0.3103(6) 0.0597(18) Uani 0.763(4) 1 d D . P A 1
C25 C 0.3110(11) 0.2520(11) 0.4474(8) 0.077(3) Uani 0.763(4) 1 d D . P A 1
H25A H 0.297497 0.179147 0.416680 0.093 Uiso 0.763(4) 1 calc R U P A 1
H25B H 0.242183 0.259262 0.466238 0.093 Uiso 0.763(4) 1 calc R U P A 1
C26 C 0.4075(12) 0.2823(14) 0.5308(9) 0.094(4) Uani 0.763(4) 1 d D . P A 1
H26A H 0.391109 0.237702 0.575382 0.141 Uiso 0.763(4) 1 calc R U P A 1
H26B H 0.475003 0.274672 0.511219 0.141 Uiso 0.763(4) 1 calc R U P A 1
H26C H 0.419928 0.354440 0.560562 0.141 Uiso 0.763(4) 1 calc R U P A 1
C27 C 0.4791(7) 0.7910(6) -0.2685(4) 0.066(2) Uani 0.763(4) 1 d D . P A 1
H27A H 0.418835 0.724738 -0.288416 0.079 Uiso 0.763(4) 1 calc R U P A 1
H27B H 0.522347 0.796759 -0.317146 0.079 Uiso 0.763(4) 1 calc R U P A 1
C28 C 0.4271(9) 0.8803(8) -0.2593(10) 0.0799(13) Uani 0.763(4) 1 d D U P A 1
H28 H 0.489932 0.945625 -0.236573 0.096 Uiso 0.763(4) 1 calc R U P A 1
C29 C 0.3663(6) 0.8818(7) -0.3601(5) 0.0801(13) Uani 0.763(4) 1 d D U P A 1
H29A H 0.322563 0.810076 -0.391349 0.096 Uiso 0.763(4) 1 calc R U P A 1
H29B H 0.312277 0.922448 -0.355529 0.096 Uiso 0.763(4) 1 calc R U P A 1
C30 C 0.4406(8) 0.9258(9) -0.4222(6) 0.105(3) Uani 0.763(4) 1 d D . P A 1
H30A H 0.393945 0.922996 -0.483710 0.158 Uiso 0.763(4) 1 calc R U P A 1
H30B H 0.482748 0.997692 -0.393543 0.158 Uiso 0.763(4) 1 calc R U P A 1
H30C H 0.493067 0.884959 -0.429479 0.158 Uiso 0.763(4) 1 calc R U P A 1
C31 C 0.3539(9) 0.8763(9) -0.1902(7) 0.114(2) Uani 0.763(4) 1 d D U P A 1
H31A H 0.291711 0.811489 -0.212697 0.137 Uiso 0.763(4) 1 calc R U P A 1
H31B H 0.398963 0.870161 -0.130258 0.137 Uiso 0.763(4) 1 calc R U P A 1
C32 C 0.3052(10) 0.9585(9) -0.1702(7) 0.1158(19) Uani 0.763(4) 1 d D U P A 1
H32 H 0.227750 0.948072 -0.172486 0.139 Uiso 0.763(4) 1 calc R U P A 1
C33 C 0.3789(10) 1.0496(10) -0.1484(8) 0.118(2) Uani 0.763(4) 1 d D U P A 1
H33A H 0.340762 1.104425 -0.143322 0.141 Uiso 0.763(4) 1 calc R U P A 1
H33B H 0.421337 1.058459 -0.197414 0.141 Uiso 0.763(4) 1 calc R U P A 1
C34 C 0.4592(18) 1.0572(16) -0.0542(11) 0.236(12) Uani 0.763(4) 1 d D . P A 1
H34A H 0.508194 1.013220 -0.063072 0.354 Uiso 0.763(4) 1 calc R U P A 1
H34B H 0.415575 1.034178 -0.009538 0.354 Uiso 0.763(4) 1 calc R U P A 1
H34C H 0.504798 1.129029 -0.029914 0.354 Uiso 0.763(4) 1 calc R U P A 1
C35 C 0.1116(5) 0.3196(6) 0.1166(7) 0.068(3) Uani 0.763(4) 1 d D U P A 1
H35A H 0.096789 0.253825 0.139071 0.081 Uiso 0.763(4) 1 calc R U P A 1
H35B H 0.107083 0.302668 0.048763 0.081 Uiso 0.763(4) 1 calc R U P A 1
C36 C 0.0230(7) 0.3684(9) 0.1304(11) 0.149(6) Uani 0.763(4) 1 d D U P A 1
H36 H 0.011935 0.343364 0.188748 0.178 Uiso 0.763(4) 1 calc R U P A 1
C37 C -0.0918(7) 0.3012(10) 0.0675(11) 0.143(6) Uani 0.763(4) 1 d D U P A 1
H37A H -0.111574 0.235615 0.089903 0.171 Uiso 0.763(4) 1 calc R U P A 1
H37B H -0.148297 0.337267 0.078304 0.171 Uiso 0.763(4) 1 calc R U P A 1
C38 C 0.0274(6) 0.4623(7) 0.1608(11) 0.145(5) Uani 0.763(4) 1 d D U P A 1
H38A H 0.026764 0.495962 0.106130 0.174 Uiso 0.763(4) 1 calc R U P A 1
H38B H 0.102645 0.493935 0.203195 0.174 Uiso 0.763(4) 1 calc R U P A 1
C39 C -0.0558(13) 0.4992(15) 0.2124(18) 0.218(11) Uani 0.763(4) 1 d D U P A 1
H39A H -0.033321 0.574894 0.228068 0.327 Uiso 0.763(4) 1 calc R U P A 1
H39B H -0.131586 0.473981 0.171748 0.327 Uiso 0.763(4) 1 calc R U P A 1
H39C H -0.054885 0.471932 0.269861 0.327 Uiso 0.763(4) 1 calc R U P A 1
C40 C -0.1049(11) 0.2739(11) -0.0370(12) 0.148(5) Uani 0.763(4) 1 d D U P A 1
H40A H -0.054008 0.231092 -0.046767 0.177 Uiso 0.763(4) 1 calc R U P A 1
H40B H -0.074611 0.339369 -0.056699 0.177 Uiso 0.763(4) 1 calc R U P A 1
C41 C -0.2201(13) 0.2170(14) -0.1089(14) 0.190(8) Uani 0.763(4) 1 d D U P A 1
H41A H -0.262874 0.266641 -0.123349 0.228 Uiso 0.763(4) 1 calc R U P A 1
H41B H -0.207957 0.182777 -0.167723 0.228 Uiso 0.763(4) 1 calc R U P A 1
C42 C -0.277(2) 0.1449(18) -0.066(2) 0.274(14) Uani 0.763(4) 1 d D U P A 1
H42A H -0.349980 0.106668 -0.107427 0.410 Uiso 0.763(4) 1 calc R U P A 1
H42B H -0.233248 0.096769 -0.051724 0.410 Uiso 0.763(4) 1 calc R U P A 1
H42C H -0.287853 0.180155 -0.007602 0.410 Uiso 0.763(4) 1 calc R U P A 1
C43 C 1.1078(6) 0.8105(6) 0.3742(5) 0.0399(13) Uani 0.763(4) 1 d D . P A 1
H43 H 1.146207 0.849431 0.331915 0.048 Uiso 0.763(4) 1 calc R U P A 1
C44 C 1.1121(11) 0.8792(6) 0.4654(6) 0.0356(11) Uani 0.763(4) 1 d D . P A 1
C45 C 1.1566(12) 0.9853(7) 0.4881(7) 0.0379(15) Uani 0.763(4) 1 d D . P A 1
H45 H 1.191263 1.021446 0.446583 0.046 Uiso 0.763(4) 1 calc R U P A 1
C46 C 1.1496(19) 1.0383(9) 0.5729(11) 0.044(2) Uani 0.763(4) 1 d D . P A 1
H46 H 1.179313 1.111347 0.589754 0.053 Uiso 0.763(4) 1 calc R U P A 1
C47 C 1.0990(15) 0.9838(8) 0.6327(9) 0.050(2) Uani 0.763(4) 1 d D . P A 1
H47 H 1.095707 1.020355 0.690980 0.060 Uiso 0.763(4) 1 calc R U P A 1
C48 C 1.0531(13) 0.8774(7) 0.6095(8) 0.0448(16) Uani 0.763(4) 1 d D . P A 1
H48 H 1.017948 0.841275 0.650786 0.054 Uiso 0.763(4) 1 calc R U P A 1
C49 C 1.0598(10) 0.8252(6) 0.5252(6) 0.0384(12) Uani 0.763(4) 1 d D . P A 1
C50 C 1.0096(6) 0.7093(6) 0.4850(5) 0.0451(15) Uani 0.763(4) 1 d D . P A 1
H50 H 0.972653 0.670815 0.528240 0.054 Uiso 0.763(4) 1 calc R U P A 1
C51 C 1.1040(7) 0.6694(7) 0.4583(6) 0.0526(18) Uani 0.763(4) 1 d D . P A 1
C52 C 1.1380(6) 0.5866(6) 0.4856(6) 0.069(2) Uani 0.763(4) 1 d D . P A 1
H52 H 1.103579 0.549659 0.526834 0.083 Uiso 0.763(4) 1 calc R U P A 1
C53 C 1.2236(6) 0.5590(6) 0.4513(7) 0.077(2) Uani 0.763(4) 1 d D . P A 1
H53 H 1.248094 0.503026 0.469749 0.093 Uiso 0.763(4) 1 calc R U P A 1
C54 C 1.2729(6) 0.6114(6) 0.3913(6) 0.072(2) Uani 0.763(4) 1 d D . P A 1
H54 H 1.330167 0.590690 0.367789 0.087 Uiso 0.763(4) 1 calc R U P A 1
C55 C 1.2398(6) 0.6947(7) 0.3645(6) 0.0586(17) Uani 0.763(4) 1 d D . P A 1
H55 H 1.274489 0.731425 0.323298 0.070 Uiso 0.763(4) 1 calc R U P A 1
C56 C 1.1560(7) 0.7231(7) 0.3985(6) 0.0484(15) Uani 0.763(4) 1 d D . P A 1
S1A S 0.3869(11) 0.6317(12) -0.0863(9) 0.054(2) Uani 0.237(4) 1 d D . P A 2
S2A S 0.2608(8) 0.4883(9) 0.0584(6) 0.053(2) Uani 0.237(4) 1 d D . P A 2
O1A O 0.8290(19) 0.906(2) -0.138(2) 0.051(7) Uani 0.237(4) 1 d D . P A 2
O2A O 0.688(2) 0.8922(17) -0.2603(14) 0.052(5) Uani 0.237(4) 1 d D . P A 2
O3A O 0.3471(18) 0.316(2) 0.4209(12) 0.052(4) Uani 0.237(4) 1 d D . P A 2
O4A O 0.1671(14) 0.2601(15) 0.3453(11) 0.059(4) Uani 0.237(4) 1 d D . P A 2
N1A N 0.5387(15) 0.761(2) -0.1653(17) 0.042(4) Uani 0.237(4) 1 d D . P A 2
N2A N 0.2268(13) 0.3849(14) 0.2068(11) 0.042(4) Uani 0.237(4) 1 d D . P A 2
N3A N 0.7441(17) 0.705(2) 0.1533(19) 0.035(4) Uani 0.237(4) 1 d D . P A 2
N4A N 0.6425(19) 0.592(3) 0.2773(18) 0.037(5) Uani 0.237(4) 1 d D . P A 2
C1A C 1.020(3) 0.994(5) -0.123(5) 0.086(17) Uani 0.237(4) 1 d D . P A 2
H1AA H 1.072508 1.036858 -0.151588 0.128 Uiso 0.237(4) 1 calc R U P A 2
H1AB H 1.022447 1.033063 -0.060927 0.128 Uiso 0.237(4) 1 calc R U P A 2
H1AC H 1.040196 0.930804 -0.115577 0.128 Uiso 0.237(4) 1 calc R U P A 2
C2A C 0.903(3) 0.968(2) -0.183(3) 0.050(7) Uani 0.237(4) 1 d D . P A 2
H2AA H 0.881396 1.031263 -0.190963 0.060 Uiso 0.237(4) 1 calc R U P A 2
H2AB H 0.899220 0.928574 -0.245843 0.060 Uiso 0.237(4) 1 calc R U P A 2
C3A C 0.7194(17) 0.8713(16) -0.1856(14) 0.035(4) Uani 0.237(4) 1 d D . P A 2
C4A C 0.6562(16) 0.8067(17) -0.1336(15) 0.036(5) Uani 0.237(4) 1 d D . P A 2
C5A C 0.691(2) 0.781(2) -0.0490(18) 0.042(6) Uani 0.237(4) 1 d D . P A 2
H5A H 0.766321 0.801985 -0.013024 0.050 Uiso 0.237(4) 1 calc R U P A 2
C6A C 0.6002(19) 0.721(3) -0.0240(19) 0.039(5) Uani 0.237(4) 1 d D . P A 2
C7A C 0.5107(18) 0.707(3) -0.101(2) 0.044(6) Uani 0.237(4) 1 d D . P A 2
C8A C 0.4523(16) 0.619(2) 0.0228(14) 0.034(4) Uani 0.237(4) 1 d D . P A 2
C9A C 0.5679(18) 0.668(4) 0.047(2) 0.045(6) Uani 0.237(4) 1 d D . P A 2
C10A C 0.6327(17) 0.660(3) 0.1341(18) 0.032(4) Uani 0.237(4) 1 d D . P A 2
C11A C 0.8007(19) 0.702(4) 0.238(2) 0.033(5) Uani 0.237(4) 1 d D . P A 2
C12A C 0.921(2) 0.742(3) 0.257(2) 0.041(6) Uani 0.237(4) 1 d D . P A 2
H12A H 0.956894 0.763885 0.209631 0.049 Uiso 0.237(4) 1 calc R U P A 2
C13A C 0.982(2) 0.746(3) 0.343(2) 0.052(3) Uani 0.237(4) 1 d D U P A 2
C14A C 0.931(2) 0.699(3) 0.410(2) 0.052(3) Uani 0.237(4) 1 d D U P A 2
C15A C 0.819(2) 0.647(5) 0.389(3) 0.044(6) Uani 0.237(4) 1 d D . P A 2
H15A H 0.786674 0.611537 0.431622 0.053 Uiso 0.237(4) 1 calc R U P A 2
C16A C 0.753(2) 0.648(4) 0.301(2) 0.032(5) Uani 0.237(4) 1 d D . P A 2
C17A C 0.5827(17) 0.606(3) 0.1967(16) 0.033(4) Uani 0.237(4) 1 d D . P A 2
C18A C 0.4644(15) 0.5528(19) 0.1689(14) 0.034(4) Uani 0.237(4) 1 d D . P A 2
C19A C 0.4036(16) 0.561(2) 0.0835(14) 0.041(5) Uani 0.237(4) 1 d D . P A 2
C20A C 0.2887(16) 0.449(2) 0.1633(14) 0.043(5) Uani 0.237(4) 1 d D . P A 2
C21A C 0.3976(15) 0.488(2) 0.2175(14) 0.038(5) Uani 0.237(4) 1 d D . P A 2
C22A C 0.4046(16) 0.4430(16) 0.2959(13) 0.033(4) Uani 0.237(4) 1 d D . P A 2
H22A H 0.469284 0.454114 0.344712 0.039 Uiso 0.237(4) 1 calc R U P A 2
C23A C 0.2975(15) 0.3784(15) 0.2884(13) 0.040(4) Uani 0.237(4) 1 d D . P A 2
C24A C 0.2615(16) 0.3128(16) 0.3531(13) 0.047(4) Uani 0.237(4) 1 d D . P A 2
C25A C 0.329(3) 0.238(2) 0.475(2) 0.050(6) Uani 0.237(4) 1 d D . P A 2
H25C H 0.319152 0.169021 0.436814 0.060 Uiso 0.237(4) 1 calc R U P A 2
H25D H 0.260468 0.235356 0.498663 0.060 Uiso 0.237(4) 1 calc R U P A 2
C26A C 0.429(3) 0.264(3) 0.555(2) 0.065(7) Uani 0.237(4) 1 d D . P A 2
H26D H 0.419314 0.212179 0.594109 0.098 Uiso 0.237(4) 1 calc R U P A 2
H26E H 0.496089 0.266220 0.531172 0.098 Uiso 0.237(4) 1 calc R U P A 2
H26F H 0.437654 0.332274 0.592759 0.098 Uiso 0.237(4) 1 calc R U P A 2
C27A C 0.469(3) 0.771(3) -0.252(2) 0.0801(14) Uani 0.237(4) 1 d D U P A 2
H27C H 0.403535 0.708586 -0.271242 0.096 Uiso 0.237(4) 1 calc R U P A 2
H27D H 0.512823 0.766938 -0.300266 0.096 Uiso 0.237(4) 1 calc R U P A 2
C28A C 0.423(3) 0.865(2) -0.259(3) 0.0802(13) Uani 0.237(4) 1 d D U P A 2
H28A H 0.393160 0.858660 -0.202266 0.096 Uiso 0.237(4) 1 calc R U P A 2
C29A C 0.3022(16) 0.8105(18) -0.3267(16) 0.0806(14) Uani 0.237(4) 1 d D U P A 2
H29C H 0.266001 0.865558 -0.337523 0.097 Uiso 0.237(4) 1 calc R U P A 2
H29D H 0.313754 0.781130 -0.387587 0.097 Uiso 0.237(4) 1 calc R U P A 2
C30A C 0.2182(17) 0.726(2) -0.3002(17) 0.083(2) Uani 0.237(4) 1 d D U P A 2
H30D H 0.149062 0.701761 -0.349880 0.125 Uiso 0.237(4) 1 calc R U P A 2
H30E H 0.249643 0.668311 -0.292076 0.125 Uiso 0.237(4) 1 calc R U P A 2
H30F H 0.201560 0.753321 -0.241667 0.125 Uiso 0.237(4) 1 calc R U P A 2
C31A C 0.471(2) 0.9757(17) -0.228(3) 0.112(9) Uani 0.237(4) 1 d D . P A 2
H31C H 0.530502 0.994147 -0.261871 0.134 Uiso 0.237(4) 1 calc R U P A 2
H31D H 0.510746 0.984592 -0.161606 0.134 Uiso 0.237(4) 1 calc R U P A 2
C32A C 0.417(3) 1.060(2) -0.228(2) 0.119(2) Uani 0.237(4) 1 d D U P A 2
H32A H 0.335584 1.031589 -0.255081 0.143 Uiso 0.237(4) 1 calc R U P A 2
H32B H 0.429371 1.098748 -0.163836 0.143 Uiso 0.237(4) 1 calc R U P A 2
C33A C 0.466(3) 1.130(2) -0.285(2) 0.120(2) Uani 0.237(4) 1 d D U P A 2
H33C H 0.460704 1.198202 -0.285552 0.144 Uiso 0.237(4) 1 calc R U P A 2
C34A C 0.530(3) 1.073(3) -0.344(2) 0.120(3) Uani 0.237(4) 1 d D U P A 2
H34D H 0.563751 1.117778 -0.382557 0.180 Uiso 0.237(4) 1 calc R U P A 2
H34E H 0.588502 1.054972 -0.301908 0.180 Uiso 0.237(4) 1 calc R U P A 2
H34F H 0.476939 1.009598 -0.384031 0.180 Uiso 0.237(4) 1 calc R U P A 2
C35A C 0.1152(15) 0.315(2) 0.160(2) 0.068(7) Uani 0.237(4) 1 d D U P A 2
H35C H 0.114132 0.293091 0.093051 0.082 Uiso 0.237(4) 1 calc R U P A 2
H35D H 0.103262 0.253019 0.187365 0.082 Uiso 0.237(4) 1 calc R U P A 2
C36A C 0.0267(16) 0.3562(16) 0.1637(17) 0.063(5) Uani 0.237(4) 1 d D U P A 2
H36A H 0.033693 0.404444 0.119233 0.075 Uiso 0.237(4) 1 calc R U P A 2
C37A C -0.0873(14) 0.2706(12) 0.1134(11) 0.039(3) Uani 0.237(4) 1 d D U P A 2
H37C H -0.077782 0.201821 0.119234 0.046 Uiso 0.237(4) 1 calc R U P A 2
H37D H -0.145974 0.281170 0.145823 0.046 Uiso 0.237(4) 1 calc R U P A 2
C38A C 0.0066(15) 0.4122(12) 0.2367(15) 0.076(5) Uani 0.237(4) 1 d D U P A 2
H38C H 0.077880 0.447495 0.283585 0.091 Uiso 0.237(4) 1 calc R U P A 2
H38D H -0.043232 0.366211 0.266458 0.091 Uiso 0.237(4) 1 calc R U P A 2
C39A C -0.0519(17) 0.4968(14) 0.2017(17) 0.055(5) Uani 0.237(4) 1 d D U P A 2
H39D H -0.066431 0.537635 0.255278 0.083 Uiso 0.237(4) 1 calc R U P A 2
H39E H -0.001887 0.542623 0.172913 0.083 Uiso 0.237(4) 1 calc R U P A 2
H39F H -0.122729 0.461520 0.155825 0.083 Uiso 0.237(4) 1 calc R U P A 2
C40A C -0.1278(13) 0.2713(16) 0.0086(12) 0.048(4) Uani 0.237(4) 1 d D U P A 2
H40C H -0.136988 0.340549 0.004557 0.058 Uiso 0.237(4) 1 calc R U P A 2
H40D H -0.066383 0.264078 -0.021682 0.058 Uiso 0.237(4) 1 calc R U P A 2
C41A C -0.2323(13) 0.1937(16) -0.0489(13) 0.061(5) Uani 0.237(4) 1 d D U P A 2
H41C H -0.219432 0.125090 -0.049177 0.074 Uiso 0.237(4) 1 calc R U P A 2
H41D H -0.291196 0.196123 -0.014255 0.074 Uiso 0.237(4) 1 calc R U P A 2
C42A C -0.280(2) 0.195(2) -0.1442(14) 0.079(6) Uani 0.237(4) 1 d D U P A 2
H42D H -0.348556 0.137674 -0.168607 0.119 Uiso 0.237(4) 1 calc R U P A 2
H42E H -0.298532 0.260781 -0.146893 0.119 Uiso 0.237(4) 1 calc R U P A 2
H42F H -0.226159 0.189146 -0.182111 0.119 Uiso 0.237(4) 1 calc R U P A 2
C43A C 1.107(2) 0.801(2) 0.383(2) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H43A H 1.144071 0.834701 0.337127 0.063 Uiso 0.237(4) 1 calc R U P A 2
C44A C 1.112(4) 0.877(2) 0.470(3) 0.052(3) Uani 0.237(4) 1 d D U P A 2
C45A C 1.164(5) 0.983(3) 0.491(3) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H45A H 1.202652 1.014041 0.449340 0.063 Uiso 0.237(4) 1 calc R U P A 2
C46A C 1.160(8) 1.042(3) 0.573(4) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H46A H 1.199569 1.113805 0.589336 0.063 Uiso 0.237(4) 1 calc R U P A 2
C47A C 1.098(5) 0.998(3) 0.632(4) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H47A H 1.088381 1.040480 0.684616 0.063 Uiso 0.237(4) 1 calc R U P A 2
C48A C 1.051(5) 0.892(3) 0.614(3) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H48A H 1.013322 0.860076 0.656616 0.063 Uiso 0.237(4) 1 calc R U P A 2
C49A C 1.058(4) 0.833(2) 0.534(3) 0.052(3) Uani 0.237(4) 1 d D U P A 2
C50A C 1.011(2) 0.715(2) 0.503(2) 0.052(3) Uani 0.237(4) 1 d D U P A 2
H50A H 0.974936 0.682027 0.549329 0.063 Uiso 0.237(4) 1 calc R U P A 2
C51A C 1.106(2) 0.673(2) 0.4812(18) 0.053(3) Uani 0.237(4) 1 d DG U P A 2
C52A C 1.1439(17) 0.5979(17) 0.5203(14) 0.053(3) Uani 0.237(4) 1 d DG U P A 2
H52A H 1.108920 0.566940 0.564382 0.063 Uiso 0.237(4) 1 calc R U P A 2
C53A C 1.2328(15) 0.5680(14) 0.4951(12) 0.053(3) Uani 0.237(4) 1 d DG U P A 2
H53A H 1.258692 0.516660 0.521816 0.063 Uiso 0.237(4) 1 calc R U P A 2
C54A C 1.2840(15) 0.6132(16) 0.4306(13) 0.053(3) Uani 0.237(4) 1 d DG U P A 2
H54A H 1.344780 0.592832 0.413327 0.063 Uiso 0.237(4) 1 calc R U P A 2
C55A C 1.246(2) 0.6884(19) 0.3914(16) 0.053(3) Uani 0.237(4) 1 d DG U P A 2
H55A H 1.281094 0.719285 0.347403 0.063 Uiso 0.237(4) 1 calc R U P A 2
C56A C 1.157(2) 0.718(2) 0.4167(19) 0.053(3) Uani 0.237(4) 1 d DG U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.748(9) . ?
S1 C8 1.738(9) . ?
S2 C19 1.765(7) . ?
S2 C20 1.723(9) . ?
O1 C2 1.440(8) . ?
O1 C3 1.348(8) . ?
O2 C3 1.205(8) . ?
O3 C24 1.336(9) . ?
O3 C25 1.442(10) . ?
O4 C24 1.218(7) . ?
N1 C4 1.400(8) . ?
N1 C7 1.356(10) . ?
N1 C27 1.464(7) . ?
N2 C20 1.351(9) . ?
N2 C23 1.397(10) . ?
N2 C35 1.472(7) . ?
N3 C10 1.348(7) . ?
N3 C11 1.349(8) . ?
N4 C16 1.345(7) . ?
N4 C17 1.343(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.507(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.455(10) . ?
C4 C5 1.386(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(9) . ?
C6 C7 1.394(8) . ?
C6 C9 1.431(10) . ?
C8 C9 1.397(8) . ?
C8 C19 1.411(11) . ?
C9 C10 1.437(9) . ?
C10 C17 1.433(9) . ?
C11 C12 1.433(7) . ?
C11 C16 1.429(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(8) . ?
C13 C14 1.441(7) . ?
C13 C43 1.523(6) . ?
C14 C15 1.366(7) . ?
C14 C50 1.518(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.424(9) . ?
C17 C18 1.442(7) . ?
C18 C19 1.394(10) . ?
C18 C21 1.444(9) . ?
C20 C21 1.391(8) . ?
C21 C22 1.399(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(8) . ?
C23 C24 1.462(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(10) . ?
C28 H28 1.0000 . ?
C28 C29 1.556(13) . ?
C28 C31 1.510(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.433(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.308(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.540(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.474(9) . ?
C36 H36 1.0000 . ?
C36 C37 1.550(10) . ?
C36 C38 1.281(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C40 1.513(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.557(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.574(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.38(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.519(7) . ?
C43 C56 1.527(7) . ?
C44 C45 1.381(7) . ?
C44 C49 1.395(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(7) . ?
C49 C50 1.530(7) . ?
C50 H50 1.0000 . ?
C50 C51 1.529(7) . ?
C51 C52 1.392(7) . ?
C51 C56 1.392(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(7) . ?
S1A C7A 1.721(18) . ?
S1A C8A 1.728(17) . ?
S2A C19A 1.772(17) . ?
S2A C20A 1.721(18) . ?
O1A C2A 1.438(19) . ?
O1A C3A 1.362(18) . ?
O2A C3A 1.207(18) . ?
O3A C24A 1.32(2) . ?
O3A C25A 1.43(2) . ?
O4A C24A 1.208(18) . ?
N1A C4A 1.420(17) . ?
N1A C7A 1.337(19) . ?
N1A C27A 1.46(2) . ?
N2A C20A 1.352(18) . ?
N2A C23A 1.393(19) . ?
N2A C35A 1.466(18) . ?
N3A C10A 1.349(18) . ?
N3A C11A 1.344(18) . ?
N4A C16A 1.362(18) . ?
N4A C17A 1.351(19) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.50(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.450(18) . ?
C4A C5A 1.375(19) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.39(2) . ?
C6A C7A 1.401(19) . ?
C6A C9A 1.432(19) . ?
C8A C9A 1.403(18) . ?
C8A C19A 1.419(18) . ?
C9A C10A 1.428(19) . ?
C10A C17A 1.418(18) . ?
C11A C12A 1.448(19) . ?
C11A C16A 1.402(18) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.34(2) . ?
C13A C14A 1.43(2) . ?
C13A C43A 1.533(19) . ?
C14A C15A 1.377(19) . ?
C14A C50A 1.51(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.42(2) . ?
C17A C18A 1.442(17) . ?
C18A C19A 1.388(19) . ?
C18A C21A 1.441(18) . ?
C20A C21A 1.386(19) . ?
C21A C22A 1.391(19) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.396(17) . ?
C23A C24A 1.467(19) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.49(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.55(2) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.59(2) . ?
C28A C31A 1.448(19) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.52(2) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.484(19) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.46(2) . ?
C33A H33C 0.9500 . ?
C33A C34A 1.55(3) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.380(18) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.583(17) . ?
C36A C38A 1.339(18) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C40A 1.55(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.62(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.488(17) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.44(2) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43A 1.0000 . ?
C43A C44A 1.521(19) . ?
C43A C56A 1.532(18) . ?
C44A C45A 1.384(19) . ?
C44A C49A 1.39(2) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.39(2) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.39(2) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.39(2) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.37(2) . ?
C49A C50A 1.532(19) . ?
C50A H50A 1.0000 . ?
C50A C51A 1.527(18) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?

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
C8 S1 C7 88.8(4) . . ?
C20 S2 C19 89.4(4) . . ?
C3 O1 C2 115.4(7) . . ?
C24 O3 C25 115.0(7) . . ?
C4 N1 C27 130.4(7) . . ?
C7 N1 C4 106.3(5) . . ?
C7 N1 C27 123.3(6) . . ?
C20 N2 C23 106.1(5) . . ?
C20 N2 C35 123.9(7) . . ?
C23 N2 C35 129.6(7) . . ?
C10 N3 C11 116.0(6) . . ?
C17 N4 C16 116.3(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 106.8(8) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 109.0(6) . . ?
O2 C3 O1 124.3(8) . . ?
O2 C3 C4 126.7(7) . . ?
N1 C4 C3 123.0(6) . . ?
C5 C4 N1 109.0(7) . . ?
C5 C4 C3 127.9(6) . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C6 107.6(6) . . ?
C6 C5 H5 126.2 . . ?
C5 C6 C9 142.6(6) . . ?
C7 C6 C5 106.2(7) . . ?
C7 C6 C9 111.1(7) . . ?
N1 C7 S1 134.8(5) . . ?
N1 C7 C6 110.9(6) . . ?
C6 C7 S1 114.3(7) . . ?
C9 C8 S1 114.5(6) . . ?
C9 C8 C19 119.6(7) . . ?
C19 C8 S1 126.0(5) . . ?
C6 C9 C10 128.3(6) . . ?
C8 C9 C6 111.2(6) . . ?
C8 C9 C10 120.5(7) . . ?
N3 C10 C9 118.6(6) . . ?
N3 C10 C17 121.9(6) . . ?
C17 C10 C9 119.4(6) . . ?
N3 C11 C12 119.4(7) . . ?
N3 C11 C16 121.9(6) . . ?
C16 C11 C12 118.6(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 C43 126.2(5) . . ?
C14 C13 C43 112.3(5) . . ?
C13 C14 C50 112.6(5) . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 C50 128.2(6) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(7) . . ?
C16 C15 H15 119.6 . . ?
N4 C16 C11 122.0(6) . . ?
N4 C16 C15 118.6(7) . . ?
C15 C16 C11 119.4(6) . . ?
N4 C17 C10 121.8(5) . . ?
N4 C17 C18 119.0(7) . . ?
C10 C17 C18 119.2(6) . . ?
C17 C18 C21 128.8(7) . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 C21 111.9(6) . . ?
C8 C19 S2 124.9(6) . . ?
C18 C19 S2 112.9(6) . . ?
C18 C19 C8 122.2(6) . . ?
N2 C20 S2 133.3(5) . . ?
N2 C20 C21 111.4(7) . . ?
C21 C20 S2 115.2(6) . . ?
C20 C21 C18 110.6(7) . . ?
C20 C21 C22 106.4(6) . . ?
C22 C21 C18 142.9(6) . . ?
C21 C22 H22 126.6 . . ?
C23 C22 C21 106.8(7) . . ?
C23 C22 H22 126.6 . . ?
N2 C23 C22 109.3(7) . . ?
N2 C23 C24 123.3(6) . . ?
C22 C23 C24 127.4(8) . . ?
O3 C24 C23 111.0(6) . . ?
O4 C24 O3 124.1(8) . . ?
O4 C24 C23 124.9(8) . . ?
O3 C25 H25A 110.3 . . ?
O3 C25 H25B 110.3 . . ?
O3 C25 C26 107.2(8) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.3 . . ?
N1 C27 H27B 109.3 . . ?
N1 C27 C28 111.4(7) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28 107.4 . . ?
C27 C28 C29 106.2(8) . . ?
C29 C28 H28 107.4 . . ?
C31 C28 C27 114.0(10) . . ?
C31 C28 H28 107.4 . . ?
C31 C28 C29 114.2(8) . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.4(8) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 107.3 . . ?
C28 C31 H31B 107.3 . . ?
H31A C31 H31B 106.9 . . ?
C32 C31 C28 120.0(10) . . ?
C32 C31 H31A 107.3 . . ?
C32 C31 H31B 107.3 . . ?
C31 C32 H32 123.7 . . ?
C33 C32 C31 112.6(10) . . ?
C33 C32 H32 123.7 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
C32 C33 C34 108.1(13) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
N2 C35 C36 114.9(7) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36 96.1 . . ?
C35 C36 C37 110.3(7) . . ?
C37 C36 H36 96.1 . . ?
C38 C36 C35 131.4(8) . . ?
C38 C36 H36 96.1 . . ?
C38 C36 C37 114.7(9) . . ?
C36 C37 H37A 107.5 . . ?
C36 C37 H37B 107.5 . . ?
H37A C37 H37B 107.0 . . ?
C40 C37 C36 119.2(11) . . ?
C40 C37 H37A 107.5 . . ?
C40 C37 H37B 107.5 . . ?
C36 C38 H38A 105.8 . . ?
C36 C38 H38B 105.8 . . ?
C36 C38 C39 126.1(13) . . ?
H38A C38 H38B 106.2 . . ?
C39 C38 H38A 105.8 . . ?
C39 C38 H38B 105.8 . . ?
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 . . ?
C37 C40 H40A 106.4 . . ?
C37 C40 H40B 106.4 . . ?
C37 C40 C41 123.8(13) . . ?
H40A C40 H40B 106.4 . . ?
C41 C40 H40A 106.4 . . ?
C41 C40 H40B 106.4 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 C40 105.6(19) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C43 H43 112.9 . . ?
C13 C43 C56 105.7(5) . . ?
C44 C43 C13 104.2(6) . . ?
C44 C43 H43 112.9 . . ?
C44 C43 C56 107.5(6) . . ?
C56 C43 H43 112.9 . . ?
C45 C44 C43 125.4(6) . . ?
C45 C44 C49 121.3(6) . . ?
C49 C44 C43 113.2(5) . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(7) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.5(7) . . ?
C49 C48 H48 120.7 . . ?
C44 C49 C50 113.4(5) . . ?
C48 C49 C44 120.1(6) . . ?
C48 C49 C50 126.4(6) . . ?
C14 C50 C49 104.8(6) . . ?
C14 C50 H50 113.1 . . ?
C14 C50 C51 105.2(5) . . ?
C49 C50 H50 113.1 . . ?
C51 C50 C49 106.7(6) . . ?
C51 C50 H50 113.1 . . ?
C52 C51 C50 126.8(6) . . ?
C56 C51 C50 113.3(5) . . ?
C56 C51 C52 119.8(5) . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.6(6) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(6) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.0(6) . . ?
C56 C55 H55 120.5 . . ?
C51 C56 C43 113.3(5) . . ?
C55 C56 C43 125.6(6) . . ?
C55 C56 C51 121.0(5) . . ?
C7A S1A C8A 91.3(10) . . ?
C20A S2A C19A 88.3(9) . . ?
C3A O1A C2A 115(2) . . ?
C24A O3A C25A 116.4(18) . . ?
C4A N1A C27A 125(2) . . ?
C7A N1A C4A 104.8(15) . . ?
C7A N1A C27A 130(2) . . ?
C20A N2A C23A 107.7(13) . . ?
C20A N2A C35A 122.4(18) . . ?
C23A N2A C35A 127.7(17) . . ?
C11A N3A C10A 114.8(17) . . ?
C17A N4A C16A 114.6(16) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
O1A C2A C1A 107(2) . . ?
O1A C2A H2AA 110.2 . . ?
O1A C2A H2AB 110.2 . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
O1A C3A C4A 108.7(16) . . ?
O2A C3A O1A 122(2) . . ?
O2A C3A C4A 129.3(19) . . ?
N1A C4A C3A 121.9(16) . . ?
C5A C4A N1A 108.1(15) . . ?
C5A C4A C3A 130.0(16) . . ?
C4A C5A H5A 125.0 . . ?
C4A C5A C6A 109.9(16) . . ?
C6A C5A H5A 125.0 . . ?
C5A C6A C7A 103.5(16) . . ?
C5A C6A C9A 143.5(17) . . ?
C7A C6A C9A 113.0(16) . . ?
N1A C7A S1A 134.3(16) . . ?
N1A C7A C6A 113.5(16) . . ?
C6A C7A S1A 112.1(15) . . ?
C9A C8A S1A 113.3(14) . . ?
C9A C8A C19A 119.2(15) . . ?
C19A C8A S1A 127.4(14) . . ?
C8A C9A C6A 110.3(15) . . ?
C8A C9A C10A 118.8(16) . . ?
C10A C9A C6A 130.9(16) . . ?
N3A C10A C9A 116.7(17) . . ?
N3A C10A C17A 121.5(15) . . ?
C17A C10A C9A 121.8(15) . . ?
N3A C11A C12A 115.4(19) . . ?
N3A C11A C16A 124.1(17) . . ?
C16A C11A C12A 119.5(17) . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A C11A 118(2) . . ?
C13A C12A H12A 121.1 . . ?
C12A C13A C14A 121(2) . . ?
C12A C13A C43A 127(2) . . ?
C14A C13A C43A 111.9(18) . . ?
C13A C14A C50A 113.7(17) . . ?
C15A C14A C13A 121.4(19) . . ?
C15A C14A C50A 125(2) . . ?
C14A C15A H15A 121.1 . . ?
C14A C15A C16A 118(2) . . ?
C16A C15A H15A 121.1 . . ?
N4A C16A C11A 121.1(17) . . ?
N4A C16A C15A 118.4(18) . . ?
C11A C16A C15A 120.5(17) . . ?
N4A C17A C10A 123.0(15) . . ?
N4A C17A C18A 118.1(16) . . ?
C10A C17A C18A 118.6(15) . . ?
C19A C18A C17A 118.5(15) . . ?
C19A C18A C21A 113.1(14) . . ?
C21A C18A C17A 128.4(16) . . ?
C8A C19A S2A 124.2(14) . . ?
C18A C19A S2A 112.8(12) . . ?
C18A C19A C8A 123.1(15) . . ?
N2A C20A S2A 133.9(14) . . ?
N2A C20A C21A 109.0(15) . . ?
C21A C20A S2A 117.0(13) . . ?
C20A C21A C18A 108.8(16) . . ?
C20A C21A C22A 108.3(15) . . ?
C22A C21A C18A 142.6(17) . . ?
C21A C22A H22A 126.9 . . ?
C21A C22A C23A 106.2(16) . . ?
C23A C22A H22A 126.9 . . ?
N2A C23A C22A 108.6(14) . . ?
N2A C23A C24A 123.9(14) . . ?
C22A C23A C24A 127.5(16) . . ?
O3A C24A C23A 111.2(15) . . ?
O4A C24A O3A 123.5(19) . . ?
O4A C24A C23A 125.3(18) . . ?
O3A C25A H25C 110.3 . . ?
O3A C25A H25D 110.3 . . ?
O3A C25A C26A 107(2) . . ?
H25C C25A H25D 108.5 . . ?
C26A C25A H25C 110.3 . . ?
C26A C25A H25D 110.3 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N1A C27A H27C 106.7 . . ?
N1A C27A H27D 106.7 . . ?
N1A C27A C28A 122(3) . . ?
H27C C27A H27D 106.6 . . ?
C28A C27A H27C 106.7 . . ?
C28A C27A H27D 106.7 . . ?
C27A C28A H28A 92.0 . . ?
C27A C28A C29A 100.7(17) . . ?
C29A C28A H28A 92.0 . . ?
C31A C28A C27A 134(2) . . ?
C31A C28A H28A 92.0 . . ?
C31A C28A C29A 125(2) . . ?
C28A C29A H29C 107.1 . . ?
C28A C29A H29D 107.1 . . ?
H29C C29A H29D 106.8 . . ?
C30A C29A C28A 121(2) . . ?
C30A C29A H29C 107.1 . . ?
C30A C29A H29D 107.1 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C31A H31C 104.7 . . ?
C28A C31A H31D 104.7 . . ?
C28A C31A C32A 130(3) . . ?
H31C C31A H31D 105.7 . . ?
C32A C31A H31C 104.7 . . ?
C32A C31A H31D 104.7 . . ?
C31A C32A H32A 109.9 . . ?
C31A C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C33A C32A C31A 109(2) . . ?
C33A C32A H32A 109.9 . . ?
C33A C32A H32B 109.9 . . ?
C32A C33A H33C 126.2 . . ?
C32A C33A C34A 108(2) . . ?
C34A C33A H33C 126.2 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N2A C35A H35C 108.3 . . ?
N2A C35A H35D 108.3 . . ?
H35C C35A H35D 107.4 . . ?
C36A C35A N2A 115.7(19) . . ?
C36A C35A H35C 108.3 . . ?
C36A C35A H35D 108.3 . . ?
C35A C36A H36A 102.7 . . ?
C35A C36A C37A 109.5(15) . . ?
C37A C36A H36A 102.7 . . ?
C38A C36A C35A 129(2) . . ?
C38A C36A H36A 102.7 . . ?
C38A C36A C37A 106.6(15) . . ?
C36A C37A H37C 108.8 . . ?
C36A C37A H37D 108.8 . . ?
H37C C37A H37D 107.7 . . ?
C40A C37A C36A 113.7(14) . . ?
C40A C37A H37C 108.8 . . ?
C40A C37A H37D 108.8 . . ?
C36A C38A H38C 109.7 . . ?
C36A C38A H38D 109.7 . . ?
C36A C38A C39A 109.7(19) . . ?
H38C C38A H38D 108.2 . . ?
C39A C38A H38C 109.7 . . ?
C39A C38A H38D 109.7 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40C 107.3 . . ?
C37A C40A H40D 107.3 . . ?
H40C C40A H40D 106.9 . . ?
C41A C40A C37A 120.1(17) . . ?
C41A C40A H40C 107.3 . . ?
C41A C40A H40D 107.3 . . ?
C40A C41A H41C 106.6 . . ?
C40A C41A H41D 106.6 . . ?
H41C C41A H41D 106.5 . . ?
C42A C41A C40A 123(2) . . ?
C42A C41A H41C 106.6 . . ?
C42A C41A H41D 106.6 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C13A C43A H43A 113.3 . . ?
C44A C43A C13A 105(2) . . ?
C44A C43A H43A 113.3 . . ?
C44A C43A C56A 106(2) . . ?
C56A C43A C13A 105(2) . . ?
C56A C43A H43A 113.3 . . ?
C45A C44A C43A 127(2) . . ?
C45A C44A C49A 119(2) . . ?
C49A C44A C43A 114.4(19) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120(2) . . ?
C46A C45A H45A 119.9 . . ?
C45A C46A H46A 119.9 . . ?
C45A C46A C47A 120(3) . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A H47A 120.1 . . ?
C46A C47A C48A 120(3) . . ?
C48A C47A H47A 120.1 . . ?
C47A C48A H48A 120.5 . . ?
C49A C48A C47A 119(2) . . ?
C49A C48A H48A 120.5 . . ?
C44A C49A C50A 112.2(19) . . ?
C48A C49A C44A 122(2) . . ?
C48A C49A C50A 126(2) . . ?
C14A C50A C49A 104(2) . . ?
C14A C50A H50A 113.1 . . ?
C14A C50A C51A 105(2) . . ?
C49A C50A H50A 113.1 . . ?
C49A C50A C51A 108(2) . . ?
C51A C50A H50A 113.1 . . ?
C52A C51A C50A 126.2(14) . . ?
C52A C51A C56A 120.0 . . ?
C56A C51A C50A 113.8(14) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A C43A 112.9(14) . . ?
C55A C56A C43A 127.0(14) . . ?
C55A C56A C51A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C6 -0.2(13) . . . . ?
S1 C8 C9 C10 -179.5(9) . . . . ?
S1 C8 C19 S2 1.5(14) . . . . ?
S1 C8 C19 C18 -179.1(8) . . . . ?
S2 C20 C21 C18 -0.3(9) . . . . ?
S2 C20 C21 C22 -177.1(6) . . . . ?
O1 C3 C4 N1 -174.8(9) . . . . ?
O1 C3 C4 C5 1.3(12) . . . . ?
O2 C3 C4 N1 4.9(15) . . . . ?
O2 C3 C4 C5 -179.0(9) . . . . ?
N1 C4 C5 C6 -0.2(11) . . . . ?
N1 C27 C28 C29 171.3(8) . . . . ?
N1 C27 C28 C31 -62.0(11) . . . . ?
N2 C20 C21 C18 176.2(7) . . . . ?
N2 C20 C21 C22 -0.6(9) . . . . ?
N2 C23 C24 O3 180.0(7) . . . . ?
N2 C23 C24 O4 0.7(12) . . . . ?
N2 C35 C36 C37 172.8(12) . . . . ?
N2 C35 C36 C38 15(3) . . . . ?
N3 C10 C17 N4 3.0(17) . . . . ?
N3 C10 C17 C18 -178.0(12) . . . . ?
N3 C11 C12 C13 176.2(12) . . . . ?
N3 C11 C16 N4 3(2) . . . . ?
N3 C11 C16 C15 -175.6(15) . . . . ?
N4 C17 C18 C19 179.3(10) . . . . ?
N4 C17 C18 C21 -2.7(17) . . . . ?
C2 O1 C3 O2 -4.0(14) . . . . ?
C2 O1 C3 C4 175.6(8) . . . . ?
C3 O1 C2 C1 -179.0(11) . . . . ?
C3 C4 C5 C6 -176.7(9) . . . . ?
C4 N1 C7 S1 179.5(11) . . . . ?
C4 N1 C7 C6 -0.9(13) . . . . ?
C4 N1 C27 C28 -86.8(13) . . . . ?
C4 C5 C6 C7 -0.3(12) . . . . ?
C4 C5 C6 C9 -179.0(15) . . . . ?
C5 C6 C7 S1 -179.5(8) . . . . ?
C5 C6 C7 N1 0.8(14) . . . . ?
C5 C6 C9 C8 179.0(15) . . . . ?
C5 C6 C9 C10 -2(2) . . . . ?
C6 C9 C10 N3 -2.0(19) . . . . ?
C6 C9 C10 C17 178.9(11) . . . . ?
C7 S1 C8 C9 0.0(10) . . . . ?
C7 S1 C8 C19 179.0(10) . . . . ?
C7 N1 C4 C3 177.4(9) . . . . ?
C7 N1 C4 C5 0.7(11) . . . . ?
C7 N1 C27 C28 94.7(13) . . . . ?
C7 C6 C9 C8 0.4(14) . . . . ?
C7 C6 C9 C10 179.7(13) . . . . ?
C8 S1 C7 N1 179.8(13) . . . . ?
C8 S1 C7 C6 0.3(10) . . . . ?
C8 C9 C10 N3 177.2(12) . . . . ?
C8 C9 C10 C17 -1.8(17) . . . . ?
C9 C6 C7 S1 -0.4(14) . . . . ?
C9 C6 C7 N1 179.9(10) . . . . ?
C9 C8 C19 S2 -179.5(9) . . . . ?
C9 C8 C19 C18 -0.1(15) . . . . ?
C9 C10 C17 N4 -178.0(12) . . . . ?
C9 C10 C17 C18 1.0(15) . . . . ?
C10 N3 C11 C12 -179.5(13) . . . . ?
C10 N3 C11 C16 -3.4(18) . . . . ?
C10 C17 C18 C19 0.3(15) . . . . ?
C10 C17 C18 C21 178.3(9) . . . . ?
C11 N3 C10 C9 -178.5(12) . . . . ?
C11 N3 C10 C17 0.5(17) . . . . ?
C11 C12 C13 C14 -1.4(17) . . . . ?
C11 C12 C13 C43 -179.9(11) . . . . ?
C12 C11 C16 N4 179.3(15) . . . . ?
C12 C11 C16 C15 0.4(19) . . . . ?
C12 C13 C14 C15 2.4(17) . . . . ?
C12 C13 C14 C50 -177.0(9) . . . . ?
C12 C13 C43 C44 120.4(11) . . . . ?
C12 C13 C43 C56 -126.4(10) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C13 C14 C50 C49 55.2(9) . . . . ?
C13 C14 C50 C51 -57.1(9) . . . . ?
C13 C43 C44 C45 -118.7(13) . . . . ?
C13 C43 C44 C49 57.7(11) . . . . ?
C13 C43 C56 C51 -56.9(7) . . . . ?
C13 C43 C56 C55 121.1(7) . . . . ?
C14 C13 C43 C44 -58.2(8) . . . . ?
C14 C13 C43 C56 55.0(9) . . . . ?
C14 C15 C16 N4 -178.3(16) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C14 C50 C51 C52 -121.9(8) . . . . ?
C14 C50 C51 C56 56.3(7) . . . . ?
C15 C14 C50 C49 -124.1(14) . . . . ?
C15 C14 C50 C51 123.5(14) . . . . ?
C16 N4 C17 C10 -3.3(17) . . . . ?
C16 N4 C17 C18 177.7(12) . . . . ?
C16 C11 C12 C13 0.0(18) . . . . ?
C17 N4 C16 C11 0.4(19) . . . . ?
C17 N4 C16 C15 179.2(13) . . . . ?
C17 C18 C19 S2 178.7(8) . . . . ?
C17 C18 C19 C8 -0.7(14) . . . . ?
C17 C18 C21 C20 -178.2(10) . . . . ?
C17 C18 C21 C22 -3.3(19) . . . . ?
C18 C21 C22 C23 -174.6(10) . . . . ?
C19 S2 C20 N2 -175.1(9) . . . . ?
C19 S2 C20 C21 0.5(7) . . . . ?
C19 C8 C9 C6 -179.3(10) . . . . ?
C19 C8 C9 C10 1.4(17) . . . . ?
C19 C18 C21 C20 0.0(10) . . . . ?
C19 C18 C21 C22 174.9(10) . . . . ?
C20 S2 C19 C8 179.0(9) . . . . ?
C20 S2 C19 C18 -0.4(7) . . . . ?
C20 N2 C23 C22 -0.3(8) . . . . ?
C20 N2 C23 C24 178.9(7) . . . . ?
C20 N2 C35 C36 -87.3(13) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C21 C18 C19 S2 0.3(10) . . . . ?
C21 C18 C19 C8 -179.1(8) . . . . ?
C21 C22 C23 N2 -0.1(9) . . . . ?
C21 C22 C23 C24 -179.3(7) . . . . ?
C22 C23 C24 O3 -0.9(11) . . . . ?
C22 C23 C24 O4 179.8(8) . . . . ?
C23 N2 C20 S2 176.3(7) . . . . ?
C23 N2 C20 C21 0.6(9) . . . . ?
C23 N2 C35 C36 101.5(12) . . . . ?
C24 O3 C25 C26 -172.8(10) . . . . ?
C25 O3 C24 O4 3.2(13) . . . . ?
C25 O3 C24 C23 -176.1(9) . . . . ?
C27 N1 C4 C3 -1.3(15) . . . . ?
C27 N1 C4 C5 -178.0(9) . . . . ?
C27 N1 C7 S1 -1.7(18) . . . . ?
C27 N1 C7 C6 177.9(10) . . . . ?
C27 C28 C29 C30 -75.9(11) . . . . ?
C27 C28 C31 C32 176.1(9) . . . . ?
C28 C31 C32 C33 -51.1(15) . . . . ?
C29 C28 C31 C32 -61.6(14) . . . . ?
C31 C28 C29 C30 157.6(9) . . . . ?
C31 C32 C33 C34 -67.2(14) . . . . ?
C35 N2 C20 S2 3.2(12) . . . . ?
C35 N2 C20 C21 -172.4(7) . . . . ?
C35 N2 C23 C22 172.2(7) . . . . ?
C35 N2 C23 C24 -8.6(11) . . . . ?
C35 C36 C37 C40 -56.6(19) . . . . ?
C35 C36 C38 C39 -151.4(18) . . . . ?
C36 C37 C40 C41 -172.9(14) . . . . ?
C37 C36 C38 C39 52(3) . . . . ?
C37 C40 C41 C42 -38(2) . . . . ?
C38 C36 C37 C40 104.9(17) . . . . ?
C43 C13 C14 C15 -178.9(12) . . . . ?
C43 C13 C14 C50 1.7(11) . . . . ?
C43 C44 C45 C46 176.9(16) . . . . ?
C43 C44 C49 C48 -177.7(11) . . . . ?
C43 C44 C49 C50 -0.2(14) . . . . ?
C44 C43 C56 C51 53.9(7) . . . . ?
C44 C43 C56 C55 -128.0(8) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C44 C49 C50 C14 -56.8(11) . . . . ?
C44 C49 C50 C51 54.5(11) . . . . ?
C45 C44 C49 C48 -1(2) . . . . ?
C45 C44 C49 C50 176.3(11) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C49 1(3) . . . . ?
C47 C48 C49 C44 0(2) . . . . ?
C47 C48 C49 C50 -176.8(12) . . . . ?
C48 C49 C50 C14 120.4(13) . . . . ?
C48 C49 C50 C51 -128.3(13) . . . . ?
C49 C44 C45 C46 1(2) . . . . ?
C49 C50 C51 C52 127.2(8) . . . . ?
C49 C50 C51 C56 -54.6(7) . . . . ?
C50 C14 C15 C16 177.4(12) . . . . ?
C50 C51 C52 C53 177.6(7) . . . . ?
C50 C51 C56 C43 0.8(7) . . . . ?
C50 C51 C56 C55 -177.4(6) . . . . ?
C51 C52 C53 C54 -0.5(11) . . . . ?
C52 C51 C56 C43 179.1(7) . . . . ?
C52 C51 C56 C55 1.0(8) . . . . ?
C52 C53 C54 C55 1.1(11) . . . . ?
C53 C54 C55 C56 -0.6(10) . . . . ?
C54 C55 C56 C43 -178.3(7) . . . . ?
C54 C55 C56 C51 -0.5(9) . . . . ?
C56 C43 C44 C45 129.5(13) . . . . ?
C56 C43 C44 C49 -54.1(11) . . . . ?
C56 C51 C52 C53 -0.5(10) . . . . ?
S1A C8A C9A C6A 3(5) . . . . ?
S1A C8A C9A C10A -177(3) . . . . ?
S1A C8A C19A S2A -1(4) . . . . ?
S1A C8A C19A C18A 178(3) . . . . ?
S2A C20A C21A C18A -1(3) . . . . ?
S2A C20A C21A C22A -176.5(19) . . . . ?
O1A C3A C4A N1A 179(3) . . . . ?
O1A C3A C4A C5A 2(4) . . . . ?
O2A C3A C4A N1A -3(4) . . . . ?
O2A C3A C4A C5A 179(3) . . . . ?
N1A C4A C5A C6A 0(4) . . . . ?
N1A C27A C28A C29A -142(3) . . . . ?
N1A C27A C28A C31A 45(8) . . . . ?
N2A C20A C21A C18A 178(2) . . . . ?
N2A C20A C21A C22A 2(3) . . . . ?
N2A C23A C24A O3A 175(2) . . . . ?
N2A C23A C24A O4A -3(3) . . . . ?
N2A C35A C36A C37A -178(2) . . . . ?
N2A C35A C36A C38A -45(4) . . . . ?
N3A C10A C17A N4A -2(6) . . . . ?
N3A C10A C17A C18A -176(4) . . . . ?
N3A C11A C12A C13A 176(4) . . . . ?
N3A C11A C16A N4A 1(7) . . . . ?
N3A C11A C16A C15A 179(5) . . . . ?
N4A C17A C18A C19A -176(3) . . . . ?
N4A C17A C18A C21A 2(5) . . . . ?
C2A O1A C3A O2A 0(4) . . . . ?
C2A O1A C3A C4A 178(3) . . . . ?
C3A O1A C2A C1A -178(4) . . . . ?
C3A C4A C5A C6A 177(3) . . . . ?
C4A N1A C7A S1A 180(4) . . . . ?
C4A N1A C7A C6A 5(5) . . . . ?
C4A N1A C27A C28A -83(5) . . . . ?
C4A C5A C6A C7A 3(4) . . . . ?
C4A C5A C6A C9A -179(5) . . . . ?
C5A C6A C7A S1A 179(3) . . . . ?
C5A C6A C7A N1A -5(5) . . . . ?
C5A C6A C9A C8A -180(5) . . . . ?
C5A C6A C9A C10A 0(10) . . . . ?
C6A C9A C10A N3A -2(7) . . . . ?
C6A C9A C10A C17A 178(4) . . . . ?
C7A S1A C8A C9A -2(3) . . . . ?
C7A S1A C8A C19A -178(3) . . . . ?
C7A N1A C4A C3A 180(3) . . . . ?
C7A N1A C4A C5A -2(4) . . . . ?
C7A N1A C27A C28A 99(5) . . . . ?
C7A C6A C9A C8A -2(5) . . . . ?
C7A C6A C9A C10A 178(5) . . . . ?
C8A S1A C7A N1A -174(5) . . . . ?
C8A S1A C7A C6A 1(3) . . . . ?
C8A C9A C10A N3A 178(4) . . . . ?
C8A C9A C10A C17A -2(6) . . . . ?
C9A C6A C7A S1A 0(5) . . . . ?
C9A C6A C7A N1A 177(4) . . . . ?
C9A C8A C19A S2A -176(3) . . . . ?
C9A C8A C19A C18A 3(5) . . . . ?
C9A C10A C17A N4A 177(4) . . . . ?
C9A C10A C17A C18A 4(5) . . . . ?
C10A N3A C11A C12A 175(4) . . . . ?
C10A N3A C11A C16A 6(6) . . . . ?
C10A C17A C18A C19A -2(4) . . . . ?
C10A C17A C18A C21A 175(3) . . . . ?
C11A N3A C10A C9A 175(4) . . . . ?
C11A N3A C10A C17A -5(5) . . . . ?
C11A C12A C13A C14A 9(6) . . . . ?
C11A C12A C13A C43A -169(4) . . . . ?
C12A C11A C16A N4A -167(5) . . . . ?
C12A C11A C16A C15A 11(7) . . . . ?
C12A C13A C14A C15A 1(8) . . . . ?
C12A C13A C14A C50A -178(4) . . . . ?
C12A C13A C43A C44A 122(5) . . . . ?
C12A C13A C43A C56A -126(4) . . . . ?
C13A C14A C15A C16A -5(9) . . . . ?
C13A C14A C50A C49A 57(4) . . . . ?
C13A C14A C50A C51A -56(4) . . . . ?
C13A C43A C44A C45A -126(6) . . . . ?
C13A C43A C44A C49A 54(5) . . . . ?
C13A C43A C56A C51A -57(2) . . . . ?
C13A C43A C56A C55A 125(2) . . . . ?
C14A C13A C43A C44A -56(4) . . . . ?
C14A C13A C43A C56A 56(4) . . . . ?
C14A C15A C16A N4A 177(6) . . . . ?
C14A C15A C16A C11A -1(8) . . . . ?
C14A C50A C51A C52A -125(2) . . . . ?
C14A C50A C51A C56A 56(2) . . . . ?
C15A C14A C50A C49A -122(6) . . . . ?
C15A C14A C50A C51A 125(5) . . . . ?
C16A N4A C17A C10A 9(6) . . . . ?
C16A N4A C17A C18A -178(4) . . . . ?
C16A C11A C12A C13A -15(6) . . . . ?
C17A N4A C16A C11A -8(6) . . . . ?
C17A N4A C16A C15A 174(5) . . . . ?
C17A C18A C19A S2A 178(2) . . . . ?
C17A C18A C19A C8A -1(4) . . . . ?
C17A C18A C21A C20A -177(3) . . . . ?
C17A C18A C21A C22A -4(6) . . . . ?
C18A C21A C22A C23A -174(3) . . . . ?
C19A S2A C20A N2A -177(3) . . . . ?
C19A S2A C20A C21A 1(2) . . . . ?
C19A C8A C9A C6A 179(3) . . . . ?
C19A C8A C9A C10A -1(6) . . . . ?
C19A C18A C21A C20A 1(3) . . . . ?
C19A C18A C21A C22A 174(3) . . . . ?
C20A S2A C19A C8A 179(3) . . . . ?
C20A S2A C19A C18A -1(2) . . . . ?
C20A N2A C23A C22A 2(2) . . . . ?
C20A N2A C23A C24A -178(2) . . . . ?
C20A N2A C35A C36A -89(3) . . . . ?
C20A C21A C22A C23A -1(3) . . . . ?
C21A C18A C19A S2A 0(3) . . . . ?
C21A C18A C19A C8A -179(3) . . . . ?
C21A C22A C23A N2A 0(2) . . . . ?
C21A C22A C23A C24A 179(2) . . . . ?
C22A C23A C24A O3A -4(3) . . . . ?
C22A C23A C24A O4A 178(2) . . . . ?
C23A N2A C20A S2A 176(2) . . . . ?
C23A N2A C20A C21A -2(3) . . . . ?
C23A N2A C35A C36A 110(3) . . . . ?
C24A O3A C25A C26A -172(2) . . . . ?
C25A O3A C24A O4A 12(4) . . . . ?
C25A O3A C24A C23A -166(2) . . . . ?
C27A N1A C4A C3A 1(4) . . . . ?
C27A N1A C4A C5A 179(3) . . . . ?
C27A N1A C7A S1A -2(7) . . . . ?
C27A N1A C7A C6A -177(3) . . . . ?
C27A C28A C29A C30A 59(4) . . . . ?
C27A C28A C31A C32A -172(4) . . . . ?
C28A C31A C32A C33A -120(5) . . . . ?
C29A C28A C31A C32A 16(7) . . . . ?
C31A C28A C29A C30A -127(4) . . . . ?
C31A C32A C33A C34A 16(4) . . . . ?
C35A N2A C20A S2A 11(4) . . . . ?
C35A N2A C20A C21A -167(2) . . . . ?
C35A N2A C23A C22A 165(2) . . . . ?
C35A N2A C23A C24A -14(3) . . . . ?
C35A C36A C37A C40A -92(2) . . . . ?
C35A C36A C38A C39A 145(3) . . . . ?
C36A C37A C40A C41A 178.5(15) . . . . ?
C37A C36A C38A C39A -81(2) . . . . ?
C37A C40A C41A C42A 174.3(19) . . . . ?
C38A C36A C37A C40A 124.0(19) . . . . ?
C43A C13A C14A C15A 179(5) . . . . ?
C43A C13A C14A C50A 0(5) . . . . ?
C43A C44A C45A C46A 179(7) . . . . ?
C43A C44A C49A C48A -177(5) . . . . ?
C43A C44A C49A C50A 3(6) . . . . ?
C44A C43A C56A C51A 54(2) . . . . ?
C44A C43A C56A C55A -124(2) . . . . ?
C44A C45A C46A C47A -4(13) . . . . ?
C44A C49A C50A C14A -59(4) . . . . ?
C44A C49A C50A C51A 52(5) . . . . ?
C45A C44A C49A C48A 4(9) . . . . ?
C45A C44A C49A C50A -177(5) . . . . ?
C45A C46A C47A C48A 7(13) . . . . ?
C46A C47A C48A C49A -5(10) . . . . ?
C47A C48A C49A C44A 0(9) . . . . ?
C47A C48A C49A C50A 180(5) . . . . ?
C48A C49A C50A C14A 121(6) . . . . ?
C48A C49A C50A C51A -128(5) . . . . ?
C49A C44A C45A C46A -2(10) . . . . ?
C49A C50A C51A C52A 124(2) . . . . ?
C49A C50A C51A C56A -54(2) . . . . ?
C50A C14A C15A C16A 174(4) . . . . ?
C50A C51A C52A C53A -179(2) . . . . ?
C50A C51A C56A C43A 0.5(19) . . . . ?
C50A C51A C56A C55A 179(2) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C51A C56A C43A -179(2) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C43A 178(3) . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C56A C43A C44A C45A 123(6) . . . . ?
C56A C43A C44A C49A -56(5) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id STW-399
_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 3.514
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_vrf_PLAT220_iw23005b            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.9 Ratio 
RESPONSE: Whole molecule disorder. See refine special details.
;
