# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_36me_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1984583'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;MEMORIAL UNIVERSITY
Canada
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, 2(C42 H34 S12)'
_chemical_formula_sum            'C85 H70 Cl2 S24'
_chemical_formula_weight         1931.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C85H70Cl2S24
_chemical_oxdiff_usercomment     YELLOW
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'
Cl Cl 0.3639 0.7018 '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                   9.43840(10)
_cell_length_b                   20.8406(3)
_cell_length_c                   22.59980(10)
_cell_angle_alpha                89.3300(10)
_cell_angle_beta                 83.4290(10)
_cell_angle_gamma                83.1130(10)
_cell_volume                     4384.35(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    55050
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.8970
_cell_measurement_theta_min      2.1260
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    6.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.657
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  23.00   0.50    6.68    --  -47.82  36.00 -84.00  108
  2  ω    -12.00  21.00   0.50    6.68    --  -47.82  19.00-180.00   66
  3  ω     46.00  92.00   0.50    6.68    --   47.82  36.00 -84.00   92
  4  ω     61.00 114.00   0.50    6.68    --   47.82  57.00 -90.00  106
  5  ω     96.00 178.00   0.50   26.72    --  107.75  36.00 -84.00  164
  6  ω    106.00 175.00   0.50   26.72    --  107.75  15.00-150.00  138
  7  ω    107.00 133.00   0.50   26.72    --  107.75 125.00-180.00   52
  8  ω     95.00 156.00   0.50   26.72    --  107.75 125.00 -90.00  122
  9  ω    109.00 173.00   0.50   26.72    --  107.75  61.00  60.00  128
 10  ω    143.00 174.00   0.50   26.72    --  107.75  45.00 120.00   62
 11  ω    122.00 148.00   0.50   26.72    --  107.75 125.00  60.00   52
 12  ω     95.00 174.00   0.50   26.72    --  107.75  45.00 150.00  158
 13  ω    120.00 156.00   0.50   26.72    --  107.75  45.00  90.00   72
 14  ω    121.00 166.00   0.50   26.72    --  107.75 125.00 150.00   90
 15  ω     97.00 131.00   0.50   26.72    --  107.75  45.00 120.00   68
 16  ω     51.00  78.00   0.50   26.72    --  107.75 -61.00 -30.00   54
 17  ω     51.00 106.00   0.50   26.72    --  107.75 -94.00 -60.00  110
 18  ω     86.00 112.00   0.50   26.72    --  107.75-125.00   0.00   52
 19  ω     81.00 109.00   0.50   26.72    --  107.75-125.00  30.00   56
 20  ω     70.00  95.00   0.50   26.72    --  107.75-125.00  60.00   50
 21  ω     76.00 112.00   0.50   26.72    --  107.75-125.00  90.00   72
 22  ω     70.00 106.00   0.50   26.72    --  107.75 -94.00  60.00   72
 23  ω     67.00 102.00   0.50   26.72    --  107.75 -94.00 150.00   70
 24  ω     60.00  86.00   0.50   26.72    --  107.75-125.00 150.00   52
 25  ω     48.00  73.00   0.50   26.72    --  107.75-125.00  90.00   50
 26  ω     36.00 102.00   0.50   26.72    --  107.75 -94.00 120.00  132
 27  ω     38.00  93.00   0.50    6.68    --   47.82-125.00 150.00  110
 28  ω     38.00  64.00   0.50   26.72    --  107.75-125.00  30.00   52
 29  ω     35.00  80.00   0.50   26.72    --  107.75-125.00   0.00   90
 30  ω     80.00 110.00   0.50   26.72    --  107.75-125.00 -60.00   60
 31  ω     84.00 128.00   0.50   26.72    --  107.75-147.00-126.16   88
 32  ω     62.00  97.00   0.50   26.72    --  107.75 -94.00-150.00   70
 33  ω     49.00  77.00   0.50   26.72    --  107.75 -61.00-120.00   56
 34  ω     49.00 105.00   0.50   26.72    --  107.75 -94.00 -90.00  112
 35  ω     46.00  95.00   0.50    6.68    --   47.82-125.00 -30.00   98
 36  ω     37.00  69.00   0.50   26.72    --  107.75 -61.00 -60.00   64
 37  ω     37.00  65.00   0.50   26.72    --  107.75 -61.00 -90.00   56
 38  ω     43.00  69.00   0.50   26.72    --  107.75 -61.00-150.00   52
 39  ω     43.00 107.00   0.50   26.72    --  107.75-105.00-132.31  128
 40  ω     45.00 112.00   0.50   26.72    --  107.75-125.00 -90.00  134
 41  ω     46.00  72.00   0.50   26.72    --  107.75-125.00 -60.00   52
 42  ω     37.00 106.00   0.50   26.72    --  107.75 -94.00   0.00  138
 43  ω     38.00  63.00   0.50   26.72    --  107.75-125.00  60.00   50
 44  ω     36.00 106.00   0.50   30.00    --  107.75 -99.00  99.93  140
 45  ω     36.00  62.00   0.50   30.00    --  107.75 -94.00 150.00   52
 46  ω     35.00  62.00   0.50   30.00    --  107.75 -61.00 120.00   54
 47  ω     35.00  79.00   0.50   30.00    --  107.75 -61.00 150.00   88
 48  ω     36.00  77.00   0.50   30.00    --  107.75 -61.00  30.00   82
 49  ω     99.00 178.00   0.50   30.00    --  107.75  15.00-120.00  158
 50  ω    -15.00  19.00   0.50   16.00    --   47.82 -36.00 118.00   68
 51  ω    -15.00  26.00   0.50   16.00    --  -47.82  19.00  60.00   82
 52  ω    -42.00 -16.00   0.50   30.00    --  -86.25  45.00 120.00   52
 53  ω   -121.00 -37.00   0.50   16.00    --  -47.82 -36.00 118.00  168
 54  ω   -116.00 -73.00   0.50   16.00    --  -47.82-125.00  60.00   86
 55  ω   -141.00-116.00   0.50   30.00    --  -86.25 -36.00 118.00   50
 56  ω   -117.00 -73.00   0.50   16.00    --  -47.82-125.00 -90.00   88
 57  ω    -70.00 -15.00   0.50   16.00    --  -47.82 125.00 -90.00  110
 58  ω    -97.00 -71.00   0.50   30.00    --  -86.25  87.00  56.00   52
 59  ω    -21.00   6.00   0.50   16.00    --   14.00 103.00 -47.31   54
 60  ω    -17.00   9.00   0.50   16.00    --   18.00 102.00 153.55   52
 61  ω    -10.00  15.00   0.50   16.00    --   22.00  96.00 139.09   50
 62  ω     -4.00  21.00   0.50   16.00    --   30.00 100.00-133.90   50
 63  ω   -106.00 -54.00   0.50   16.00    --  -38.00 158.00 129.38  104
 64  ω      8.00  33.00   0.50   16.00    --   38.00  92.00-171.43   50
 65  ω     14.00  39.00   0.50   16.00    --   42.00  88.00  43.44   50
 66  ω     12.00  37.00   0.50   16.00    --   42.00  92.00  80.18   50
 67  ω     14.00  39.00   0.50   16.00    --   42.00  89.00 -56.56   50
 68  ω     13.00  38.00   0.50   16.00    --   42.00  91.00-146.36   50
 69  ω    -58.00 -26.00   0.50   16.00    --  -47.82 -77.00-150.00   64
 70  ω     36.00  95.00   0.50   16.00    --   47.82  19.00 120.00  118
 71  ω    -52.00 -26.00   0.50   16.00    --  -50.00 -79.00 144.95   52
 72  ω     27.00  53.00   0.50   16.00    --   50.00  80.00 104.47   52
 73  ω    -56.00 -30.00   0.50   16.00    --  -54.00 -80.00  28.23   52
 74  ω    -58.00 -31.00   0.50   16.00    --  -54.00 -78.00 -56.09   54
 75  ω     31.00  64.00   0.50   16.00    --   54.00  77.00 144.75   66
 76  ω     30.00  66.00   0.50   16.00    --   54.00  79.00-141.44   72
 77  ω    -80.00 -35.00   0.50   16.00    --  -58.00 -77.00 -89.73   90
 78  ω    -61.00 -35.00   0.50   16.00    --  -58.00 -79.00 -14.22   52
 79  ω    -66.00 -36.00   0.50   16.00    --  -58.00 -76.00  64.76   60
 80  ω   -130.00 -87.00   0.50   16.00    --  -58.00 -77.00 -89.73   86
 81  ω     34.00  59.00   0.50   16.00    --   58.00  80.00 -89.54   50
 82  ω    -72.00 -39.00   0.50   16.00    --  -62.00 -76.00   2.24   66
 83  ω     38.00  65.00   0.50   16.00    --   62.00  80.00 134.98   54
 84  ω   -139.00-112.00   0.50   16.00    --  -66.00 -74.00 -97.49   54
 85  ω    -67.00 -42.00   0.50   16.00    --  -66.00 -79.00  47.74   50
 86  ω    -70.00 -44.00   0.50   16.00    --  -66.00 -74.00 -97.49   52
 87  ω     43.00  68.00   0.50   16.00    --   66.00  78.00-162.57   50
 88  ω     43.00  69.00   0.50   16.00    --   66.00  78.00 150.38   52
 89  ω     43.00  68.00   0.50   16.00    --   66.00  78.00  11.56   50
 90  ω     45.00  86.00   0.50   16.00    --   66.00  72.00 -34.55   82
 91  ω    -73.00 -48.00   0.50   30.00    --  -70.00 -75.00  82.43   50
 92  ω     49.00  87.00   0.50   16.00    --   70.00  76.00-146.25   76
 93  ω     49.00  75.00   0.50   16.00    --   70.00  76.00 161.61   52
 94  ω    -72.00 -46.00   0.50   30.00    --  -70.00 -79.00-122.33   52
 95  ω     48.00  93.00   0.50   16.00    --   70.00  76.00  23.81   90
 96  ω     48.00  74.00   0.50   16.00    --   70.00  76.00 -35.72   52
 97  ω    -80.00 -76.50   0.50   30.00    --  -74.00 -74.00-109.25    7
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033218000
_diffrn_orient_matrix_UB_12      -0.0324479000
_diffrn_orient_matrix_UB_13      0.0616626000
_diffrn_orient_matrix_UB_21      -0.1585895000
_diffrn_orient_matrix_UB_22      -0.0097615000
_diffrn_orient_matrix_UB_23      -0.0020685000
_diffrn_orient_matrix_UB_31      0.0471574000
_diffrn_orient_matrix_UB_32      -0.0663018000
_diffrn_orient_matrix_UB_33      -0.0300317000
_diffrn_oxdiff_digest_frames     
;
01c598bda12c210a4ceaeac69551a4056007305c9c7
;
_diffrn_oxdiff_digest_hkl        
;
01c84fcca60bca4bcafa3182242bcf32d5095b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29123
_reflns_number_total             32975
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         32975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.036
_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)+(0.1015P)²+2.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4990(7)
 0.5010(7)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C69(H69), C70(H70), C72(H72), C74(H74), C75(H75), C77(H77),
  C78(H78), C79(H79)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
;
_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
Cl1S Cl 0.3062(3) 0.66373(12) 0.74084(10) 0.1285(7) Uani 1 1 d . . . . .
Cl2S Cl 0.6089(3) 0.66327(12) 0.76034(10) 0.1280(7) Uani 1 1 d . . . . .
C1S C 0.4713(9) 0.6145(4) 0.7505(4) 0.110(2) Uani 1 1 d . . . . .
H1SA H 0.456528 0.586348 0.785663 0.132 Uiso 1 1 calc R . . . .
H1SB H 0.501120 0.586480 0.715085 0.132 Uiso 1 1 calc R . . . .
S1 S 1.01285(9) 0.16571(4) 0.70027(4) 0.03896(19) Uani 1 1 d . . . . .
S2 S 1.17238(9) 0.16662(4) 0.80311(4) 0.03874(19) Uani 1 1 d . . . . .
S3 S 1.03298(11) 0.02135(5) 0.69359(5) 0.0500(2) Uani 1 1 d . . . . .
S4 S 1.23058(11) 0.02286(5) 0.81161(5) 0.0495(2) Uani 1 1 d . . . . .
S5 S 0.36584(9) 0.73379(4) 0.48714(4) 0.03751(19) Uani 1 1 d . . . . .
S6 S 0.53014(9) 0.73862(4) 0.58916(4) 0.03773(19) Uani 1 1 d . . . . .
S7 S 0.23549(12) 0.87412(5) 0.50175(5) 0.0518(2) Uani 1 1 d . . . . .
S8 S 0.41929(11) 0.87744(4) 0.61622(5) 0.0459(2) Uani 1 1 d . . . . .
S9 S 1.34024(9) 0.74163(4) 0.91160(4) 0.03859(19) Uani 1 1 d . . . . .
S10 S 1.50619(10) 0.73930(4) 1.01367(4) 0.03842(19) Uani 1 1 d . . . . .
S11 S 1.37659(12) 0.87972(5) 0.88202(5) 0.0502(2) Uani 1 1 d . . . . .
S12 S 1.55709(13) 0.87999(5) 0.99857(5) 0.0545(3) Uani 1 1 d . . . . .
C1 C 1.0628(3) 0.27986(15) 0.75124(15) 0.0297(6) Uani 1 1 d . . . . .
C2 C 0.9792(3) 0.32224(17) 0.71164(14) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.9879(3) 0.38705(16) 0.72677(13) 0.0281(6) Uani 1 1 d . . . . .
C4 C 1.0781(3) 0.38795(16) 0.77504(14) 0.0280(6) Uani 1 1 d . . . . .
C5 C 1.1218(3) 0.32279(16) 0.79067(14) 0.0294(6) Uani 1 1 d . . . . .
C6 C 1.0799(4) 0.21373(16) 0.75159(17) 0.0330(6) Uani 1 1 d . . . . .
C7 C 1.0782(4) 0.09034(18) 0.72782(17) 0.0401(8) Uani 1 1 d . . . . .
C8 C 1.1504(4) 0.09074(18) 0.77558(17) 0.0398(8) Uani 1 1 d . . . . .
C9 C 1.1427(5) 0.0223(2) 0.6230(2) 0.0578(11) Uani 1 1 d . . . . .
H9A H 1.131591 -0.015733 0.599732 0.087 Uiso 1 1 calc GR . . . .
H9B H 1.243555 0.021700 0.629786 0.087 Uiso 1 1 calc GR . . . .
H9C H 1.112537 0.061597 0.601215 0.087 Uiso 1 1 calc GR . . . .
C10 C 1.0960(5) 0.0163(2) 0.8745(2) 0.0574(11) Uani 1 1 d . . . . .
H10A H 1.000413 0.021449 0.860904 0.086 Uiso 1 1 calc GR . . . .
H10B H 1.101372 0.050096 0.903707 0.086 Uiso 1 1 calc GR . . . .
H10C H 1.113425 -0.026245 0.893087 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.9140(3) 0.43828(16) 0.69870(13) 0.0276(6) Uani 1 1 d . . . . .
H11 H 0.920292 0.481526 0.709995 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8304(3) 0.42591(15) 0.65374(14) 0.0276(6) Uani 1 1 d . . . . .
C13 C 0.8264(3) 0.36130(17) 0.63761(15) 0.0323(7) Uani 1 1 d . . . . .
H13 H 0.772889 0.352364 0.606180 0.039 Uiso 1 1 calc R . . . .
C14 C 0.8986(3) 0.30998(17) 0.66629(15) 0.0320(6) Uani 1 1 d . . . . .
H14 H 0.892709 0.266745 0.654848 0.038 Uiso 1 1 calc R . . . .
C15 C 0.7433(3) 0.47876(16) 0.62540(13) 0.0275(6) Uani 1 1 d . . . . .
C16 C 0.7726(3) 0.54331(16) 0.62552(14) 0.0301(6) Uani 1 1 d . . . . .
H16 H 0.850878 0.553943 0.644920 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6900(3) 0.59195(16) 0.59797(15) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.713363 0.635017 0.598414 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5726(3) 0.57832(15) 0.56955(14) 0.0277(6) Uani 1 1 d . . . . .
C19 C 0.5420(3) 0.51437(15) 0.57040(13) 0.0282(6) Uani 1 1 d . . . . .
H19 H 0.462405 0.503898 0.551804 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6244(3) 0.46603(15) 0.59753(13) 0.0280(6) Uani 1 1 d . . . . .
H20 H 0.599955 0.423122 0.597324 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4844(3) 0.62450(15) 0.53583(15) 0.0310(6) Uani 1 1 d . . . . .
H21 H 0.433111 0.605980 0.507873 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4653(3) 0.68928(16) 0.53867(15) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.3461(4) 0.80701(16) 0.52523(16) 0.0345(7) Uani 1 1 d . . . . .
C24 C 0.4195(4) 0.80937(16) 0.57219(16) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.1864(4) 0.8465(2) 0.43247(19) 0.0492(9) Uani 1 1 d . . . . .
H25A H 0.128266 0.881726 0.414114 0.074 Uiso 1 1 calc GR . . . .
H25B H 0.130850 0.809883 0.440095 0.074 Uiso 1 1 calc GR . . . .
H25C H 0.273558 0.832944 0.405531 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.3029(5) 0.8581(2) 0.6809(2) 0.0574(11) Uani 1 1 d . . . . .
H26A H 0.208083 0.852651 0.669385 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.293285 0.893295 0.710084 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.343783 0.817956 0.698644 0.086 Uiso 1 1 calc GR . . . .
C27 C 1.2097(3) 0.31180(17) 0.83563(15) 0.0325(7) Uani 1 1 d . . . . .
H27 H 1.239849 0.268816 0.847223 0.039 Uiso 1 1 calc R . . . .
C28 C 1.2537(3) 0.36336(17) 0.86370(14) 0.0327(7) Uani 1 1 d . . . . .
H28 H 1.312123 0.354916 0.895112 0.039 Uiso 1 1 calc R . . . .
C29 C 1.2149(3) 0.42795(16) 0.84737(14) 0.0293(6) Uani 1 1 d . . . . .
C30 C 1.1234(3) 0.43912(16) 0.80255(14) 0.0282(6) Uani 1 1 d . . . . .
H30 H 1.092728 0.482130 0.791205 0.034 Uiso 1 1 calc R . . . .
C31 C 1.2725(3) 0.48176(16) 0.87554(13) 0.0282(6) Uani 1 1 d . . . . .
C32 C 1.3985(3) 0.46975(16) 0.90319(14) 0.0290(6) Uani 1 1 d . . . . .
H32 H 1.446895 0.427056 0.903102 0.035 Uiso 1 1 calc R . . . .
C33 C 1.4538(3) 0.51828(15) 0.93044(14) 0.0289(6) Uani 1 1 d . . . . .
H33 H 1.539403 0.508275 0.948781 0.035 Uiso 1 1 calc R . . . .
C34 C 1.3869(3) 0.58234(15) 0.93187(14) 0.0290(6) Uani 1 1 d . . . . .
C35 C 1.2620(3) 0.59463(16) 0.90336(15) 0.0311(6) Uani 1 1 d . . . . .
H35 H 1.214231 0.637409 0.902901 0.037 Uiso 1 1 calc R . . . .
C36 C 1.2069(3) 0.54546(16) 0.87583(14) 0.0311(6) Uani 1 1 d . . . . .
H36 H 1.122400 0.555388 0.856708 0.037 Uiso 1 1 calc R . . . .
C37 C 1.4498(3) 0.62870(16) 0.96539(15) 0.0325(7) Uani 1 1 d . . . . .
H37 H 1.511773 0.610666 0.993137 0.039 Uiso 1 1 calc R . . . .
C38 C 1.4321(3) 0.69351(16) 0.96245(15) 0.0317(7) Uani 1 1 d . . . . .
C39 C 1.4109(4) 0.81321(17) 0.92791(17) 0.0386(7) Uani 1 1 d . . . . .
C40 C 1.4858(4) 0.81196(16) 0.97489(16) 0.0351(7) Uani 1 1 d . . . . .
C41 C 1.5002(5) 0.8556(2) 0.8172(2) 0.0590(11) Uani 1 1 d . . . . .
H41A H 1.496353 0.890193 0.787472 0.089 Uiso 1 1 calc GR . . . .
H41B H 1.473687 0.816207 0.800240 0.089 Uiso 1 1 calc GR . . . .
H41C H 1.597890 0.847158 0.828515 0.089 Uiso 1 1 calc GR . . . .
C42 C 1.6278(4) 0.8535(2) 1.06604(19) 0.0491(9) Uani 1 1 d . . . . .
H42A H 1.703263 0.817175 1.057377 0.074 Uiso 1 1 calc GR . . . .
H42B H 1.550622 0.839567 1.094257 0.074 Uiso 1 1 calc GR . . . .
H42C H 1.668080 0.889103 1.083450 0.074 Uiso 1 1 calc GR . . . .
S13 S 0.51433(9) 0.13252(4) 0.70004(4) 0.03282(17) Uani 1 1 d . . . . .
S14 S 0.68358(9) 0.13270(4) 0.80020(4) 0.03347(17) Uani 1 1 d . . . . .
S15 S 0.54700(11) -0.01074(4) 0.68835(4) 0.0423(2) Uani 1 1 d . . . . .
S16 S 0.74485(11) -0.01100(4) 0.80561(4) 0.0432(2) Uani 1 1 d . . . . .
S17 S -0.06622(9) 0.71913(4) 0.48897(4) 0.03302(17) Uani 1 1 d . . . . .
S18 S 0.03531(10) 0.71121(4) 0.60700(4) 0.03857(19) Uani 1 1 d . . . . .
S19 S -0.20398(10) 0.85735(4) 0.50712(4) 0.0397(2) Uani 1 1 d . . . . .
S20 S -0.08716(12) 0.84819(5) 0.63898(5) 0.0496(2) Uani 1 1 d . . . . .
S21 S 0.85442(10) 0.71142(4) 0.89286(4) 0.03699(19) Uani 1 1 d . . . . .
S22 S 0.94792(9) 0.72138(4) 1.01140(4) 0.03418(18) Uani 1 1 d . . . . .
S23 S 0.90373(11) 0.84789(5) 0.86029(5) 0.0480(2) Uani 1 1 d . . . . .
S24 S 1.01480(10) 0.85895(4) 0.99171(4) 0.0406(2) Uani 1 1 d . . . . .
C43 C 0.5683(3) 0.24556(13) 0.75045(15) 0.0253(5) Uani 1 1 d . . . . .
C44 C 0.4813(3) 0.28799(14) 0.71263(13) 0.0245(6) Uani 1 1 d . . . . .
C45 C 0.4923(3) 0.35268(13) 0.72759(13) 0.0217(5) Uani 1 1 d . . . . .
C46 C 0.5886(3) 0.35275(14) 0.77302(13) 0.0228(5) Uani 1 1 d . . . . .
C47 C 0.6340(3) 0.28798(14) 0.78831(13) 0.0241(5) Uani 1 1 d . . . . .
C48 C 0.5865(3) 0.17964(13) 0.75036(15) 0.0269(5) Uani 1 1 d . . . . .
C49 C 0.5843(4) 0.05734(15) 0.72595(15) 0.0333(7) Uani 1 1 d . . . . .
C50 C 0.6602(4) 0.05708(15) 0.77259(15) 0.0333(7) Uani 1 1 d . . . . .
C51 C 0.6554(5) -0.0014(2) 0.6180(2) 0.0553(11) Uani 1 1 d . . . . .
H51A H 0.648014 -0.037552 0.591630 0.083 Uiso 1 1 calc GR . . . .
H51B H 0.755881 -0.000966 0.624978 0.083 Uiso 1 1 calc GR . . . .
H51C H 0.620996 0.039325 0.599390 0.083 Uiso 1 1 calc GR . . . .
C52 C 0.6621(5) -0.0001(2) 0.88151(19) 0.0567(11) Uani 1 1 d . . . . .
H52A H 0.557407 0.003995 0.882221 0.085 Uiso 1 1 calc GR . . . .
H52B H 0.690034 0.039125 0.898124 0.085 Uiso 1 1 calc GR . . . .
H52C H 0.694023 -0.037529 0.905358 0.085 Uiso 1 1 calc GR . . . .
C53 C 0.4176(3) 0.40415(14) 0.70053(13) 0.0233(5) Uani 1 1 d . . . . .
H53 H 0.426163 0.447250 0.711544 0.028 Uiso 1 1 calc R . . . .
C54 C 0.3295(3) 0.39247(14) 0.65691(13) 0.0240(6) Uani 1 1 d . . . . .
C55 C 0.3187(3) 0.32831(15) 0.64215(14) 0.0269(6) Uani 1 1 d . . . . .
H55 H 0.259148 0.319925 0.612660 0.032 Uiso 1 1 calc R . . . .
C56 C 0.3926(3) 0.27650(14) 0.66940(14) 0.0279(6) Uani 1 1 d . . . . .
H56 H 0.382888 0.233438 0.658673 0.033 Uiso 1 1 calc R . . . .
C57 C 0.2542(3) 0.44776(14) 0.62620(13) 0.0232(5) Uani 1 1 d . . . . .
C58 C 0.2250(3) 0.50911(15) 0.65211(13) 0.0272(6) Uani 1 1 d . . . . .
H58 H 0.246409 0.514840 0.691630 0.033 Uiso 1 1 calc R . . . .
C59 C 0.1656(3) 0.56187(15) 0.62160(14) 0.0281(6) Uani 1 1 d . . . . .
H59 H 0.147646 0.602978 0.640517 0.034 Uiso 1 1 calc R . . . .
C60 C 0.1315(3) 0.55562(14) 0.56325(13) 0.0245(6) Uani 1 1 d . . . . .
C61 C 0.1602(3) 0.49370(14) 0.53772(13) 0.0257(6) Uani 1 1 d . . . . .
H61 H 0.138770 0.487891 0.498214 0.031 Uiso 1 1 calc R . . . .
C62 C 0.2187(3) 0.44086(14) 0.56808(13) 0.0245(5) Uani 1 1 d . . . . .
H62 H 0.235108 0.399566 0.549500 0.029 Uiso 1 1 calc R . . . .
C63 C 0.0660(3) 0.60741(14) 0.52756(14) 0.0259(6) Uani 1 1 d . . . . .
H63 H 0.053282 0.595255 0.488308 0.031 Uiso 1 1 calc R . . . .
C64 C 0.0208(3) 0.66967(15) 0.54153(14) 0.0282(6) Uani 1 1 d . . . . .
C65 C -0.1117(3) 0.78729(15) 0.53464(15) 0.0303(6) Uani 1 1 d . . . . .
C66 C -0.0647(4) 0.78418(16) 0.58843(16) 0.0354(7) Uani 1 1 d . . . . .
C67 C -0.2936(4) 0.82599(19) 0.44918(18) 0.0428(8) Uani 1 1 d . . . . .
H67A H -0.221949 0.808003 0.416989 0.064 Uiso 1 1 calc GR . . . .
H67B H -0.357763 0.860956 0.433490 0.064 Uiso 1 1 calc GR . . . .
H67C H -0.349844 0.791991 0.465626 0.064 Uiso 1 1 calc GR . . . .
C68 C -0.2190(5) 0.8228(3) 0.6949(2) 0.0677(14) Uani 1 1 d . . . . .
H68A H -0.307812 0.818895 0.677247 0.102 Uiso 1 1 calc GR . . . .
H68B H -0.238549 0.854700 0.727142 0.102 Uiso 1 1 calc GR . . . .
H68C H -0.182889 0.780776 0.710772 0.102 Uiso 1 1 calc GR . . . .
C69 C 0.7281(3) 0.27666(14) 0.83137(14) 0.0275(6) Uani 1 1 d . . . . .
H69 H 0.760445 0.233659 0.842184 0.033 Uiso 1 1 calc R . . . .
C70 C 0.7747(3) 0.32876(14) 0.85857(14) 0.0259(6) Uani 1 1 d . . . . .
H70 H 0.838477 0.320511 0.888135 0.031 Uiso 1 1 calc R . . . .
C71 C 0.7305(3) 0.39299(14) 0.84365(13) 0.0234(5) Uani 1 1 d . . . . .
C72 C 0.6364(3) 0.40402(13) 0.79987(13) 0.0225(5) Uani 1 1 d . . . . .
H72 H 0.605345 0.447019 0.788617 0.027 Uiso 1 1 calc R . . . .
C73 C 0.7761(3) 0.44766(14) 0.87448(13) 0.0226(5) Uani 1 1 d . . . . .
C74 C 0.8143(3) 0.44207(14) 0.93245(13) 0.0236(5) Uani 1 1 d . . . . .
H74 H 0.819424 0.401014 0.951312 0.028 Uiso 1 1 calc R . . . .
C75 C 0.8446(3) 0.49479(14) 0.96288(13) 0.0241(5) Uani 1 1 d . . . . .
H75 H 0.869864 0.489027 1.002261 0.029 Uiso 1 1 calc R . . . .
C76 C 0.8395(3) 0.55655(14) 0.93761(14) 0.0246(6) Uani 1 1 d . . . . .
C77 C 0.8037(3) 0.56239(15) 0.87890(14) 0.0273(6) Uani 1 1 d . . . . .
H77 H 0.800084 0.603337 0.859851 0.033 Uiso 1 1 calc R . . . .
C78 C 0.7737(3) 0.50929(14) 0.84853(13) 0.0258(6) Uani 1 1 d . . . . .
H78 H 0.750735 0.514692 0.808796 0.031 Uiso 1 1 calc R . . . .
C79 C 0.8770(3) 0.60857(14) 0.97302(14) 0.0259(6) Uani 1 1 d . . . . .
H79 H 0.895685 0.596701 1.012352 0.031 Uiso 1 1 calc R . . . .
C80 C 0.8896(3) 0.67073(15) 0.95910(14) 0.0275(6) Uani 1 1 d . . . . .
C81 C 0.9164(4) 0.78420(15) 0.91102(15) 0.0327(7) Uani 1 1 d . . . . .
C82 C 0.9591(3) 0.78860(15) 0.96503(15) 0.0300(6) Uani 1 1 d . . . . .
C83 C 1.0521(5) 0.8246(3) 0.8049(2) 0.0756(17) Uani 1 1 d . . . . .
H83A H 1.052172 0.856236 0.772487 0.113 Uiso 1 1 calc GR . . . .
H83B H 1.043092 0.781872 0.789099 0.113 Uiso 1 1 calc GR . . . .
H83C H 1.142191 0.822954 0.822869 0.113 Uiso 1 1 calc GR . . . .
C84 C 1.1189(4) 0.82838(18) 1.05040(17) 0.0419(8) Uani 1 1 d . . . . .
H84A H 1.186975 0.791292 1.035573 0.063 Uiso 1 1 calc GR . . . .
H84B H 1.054447 0.814857 1.084127 0.063 Uiso 1 1 calc GR . . . .
H84C H 1.171745 0.862401 1.063355 0.063 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1S C1S 1.794(9) . ?
Cl2S C1S 1.776(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
S1 C6 1.759(4) . ?
S1 C7 1.752(4) . ?
S2 C6 1.756(4) . ?
S2 C8 1.750(4) . ?
S3 C7 1.760(4) . ?
S3 C9 1.800(5) . ?
S4 C8 1.759(4) . ?
S4 C10 1.811(5) . ?
S5 C22 1.765(3) . ?
S5 C23 1.741(4) . ?
S6 C22 1.753(3) . ?
S6 C24 1.766(4) . ?
S7 C23 1.757(4) . ?
S7 C25 1.802(4) . ?
S8 C24 1.742(3) . ?
S8 C26 1.798(5) . ?
S9 C38 1.752(3) . ?
S9 C39 1.764(4) . ?
S10 C38 1.764(3) . ?
S10 C40 1.742(4) . ?
S11 C39 1.743(4) . ?
S11 C41 1.802(5) . ?
S12 C40 1.755(4) . ?
S12 C42 1.789(4) . ?
C1 C2 1.476(4) . ?
C1 C5 1.468(4) . ?
C1 C6 1.368(4) . ?
C2 C3 1.412(5) . ?
C2 C14 1.388(4) . ?
C3 C4 1.460(4) . ?
C3 C11 1.391(4) . ?
C4 C5 1.424(4) . ?
C4 C30 1.376(5) . ?
C5 C27 1.384(4) . ?
C7 C8 1.341(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C12 C13 1.405(5) . ?
C12 C15 1.478(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(4) . ?
C15 C20 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C18 C19 1.397(4) . ?
C18 C21 1.462(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.342(5) . ?
C23 C24 1.336(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.408(5) . ?
C29 C30 1.404(4) . ?
C29 C31 1.484(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(4) . ?
C31 C36 1.396(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(4) . ?
C34 C35 1.403(4) . ?
C34 C37 1.455(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.343(5) . ?
C39 C40 1.340(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S13 C48 1.756(3) . ?
S13 C49 1.747(3) . ?
S14 C48 1.750(3) . ?
S14 C50 1.749(3) . ?
S15 C49 1.754(3) . ?
S15 C51 1.811(5) . ?
S16 C50 1.746(3) . ?
S16 C52 1.807(4) . ?
S17 C64 1.772(3) . ?
S17 C65 1.748(3) . ?
S18 C64 1.750(3) . ?
S18 C66 1.764(3) . ?
S19 C65 1.754(3) . ?
S19 C67 1.807(4) . ?
S20 C66 1.744(3) . ?
S20 C68 1.791(6) . ?
S21 C80 1.757(3) . ?
S21 C81 1.759(3) . ?
S22 C80 1.770(3) . ?
S22 C82 1.746(3) . ?
S23 C81 1.746(3) . ?
S23 C83 1.793(6) . ?
S24 C82 1.752(3) . ?
S24 C84 1.805(4) . ?
C43 C44 1.468(4) . ?
C43 C47 1.472(4) . ?
C43 C48 1.364(4) . ?
C44 C45 1.413(4) . ?
C44 C56 1.397(4) . ?
C45 C46 1.447(3) . ?
C45 C53 1.387(4) . ?
C46 C47 1.417(4) . ?
C46 C72 1.381(4) . ?
C47 C69 1.391(4) . ?
C49 C50 1.340(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.402(4) . ?
C54 C55 1.400(4) . ?
C54 C57 1.487(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(4) . ?
C57 C62 1.405(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.404(4) . ?
C60 C61 1.403(4) . ?
C60 C63 1.460(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.346(4) . ?
C65 C66 1.339(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.394(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.403(4) . ?
C71 C72 1.403(4) . ?
C71 C73 1.474(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(4) . ?
C73 C78 1.405(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(4) . ?
C76 C77 1.406(4) . ?
C76 C79 1.456(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.345(4) . ?
C81 C82 1.336(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
Cl1S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S Cl1S 110.8(4) . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C7 S1 C6 97.30(17) . . ?
C8 S2 C6 97.52(18) . . ?
C7 S3 C9 100.8(2) . . ?
C8 S4 C10 100.38(19) . . ?
C23 S5 C22 95.90(16) . . ?
C22 S6 C24 95.03(16) . . ?
C23 S7 C25 102.73(19) . . ?
C24 S8 C26 100.9(2) . . ?
C38 S9 C39 95.20(16) . . ?
C40 S10 C38 95.90(16) . . ?
C39 S11 C41 100.2(2) . . ?
C40 S12 C42 103.44(19) . . ?
C5 C1 C2 106.3(3) . . ?
C6 C1 C2 126.7(3) . . ?
C6 C1 C5 127.0(3) . . ?
C3 C2 C1 108.3(3) . . ?
C14 C2 C1 133.0(3) . . ?
C14 C2 C3 118.7(3) . . ?
C2 C3 C4 108.9(3) . . ?
C11 C3 C2 121.5(3) . . ?
C11 C3 C4 129.6(3) . . ?
C5 C4 C3 108.0(3) . . ?
C30 C4 C3 130.3(3) . . ?
C30 C4 C5 121.6(3) . . ?
C4 C5 C1 108.5(3) . . ?
C27 C5 C1 133.3(3) . . ?
C27 C5 C4 118.2(3) . . ?
S2 C6 S1 111.88(18) . . ?
C1 C6 S1 124.1(3) . . ?
C1 C6 S2 124.0(3) . . ?
S1 C7 S3 117.1(2) . . ?
C8 C7 S1 116.7(3) . . ?
C8 C7 S3 126.0(3) . . ?
S2 C8 S4 116.8(2) . . ?
C7 C8 S2 116.6(3) . . ?
C7 C8 S4 126.6(3) . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S4 C10 H10A 109.5 . . ?
S4 C10 H10B 109.5 . . ?
S4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11 120.1 . . ?
C3 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 C15 121.4(3) . . ?
C13 C12 C15 120.3(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C2 C14 C13 119.7(3) . . ?
C2 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C12 122.8(3) . . ?
C20 C15 C12 120.3(3) . . ?
C20 C15 C16 116.8(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C21 125.6(3) . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C21 116.8(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C18 C21 H21 115.3 . . ?
C22 C21 C18 129.3(3) . . ?
C22 C21 H21 115.3 . . ?
S6 C22 S5 112.88(18) . . ?
C21 C22 S5 119.7(3) . . ?
C21 C22 S6 127.4(3) . . ?
S5 C23 S7 120.7(2) . . ?
C24 C23 S5 116.8(3) . . ?
C24 C23 S7 122.4(3) . . ?
S8 C24 S6 117.6(2) . . ?
C23 C24 S6 117.2(3) . . ?
C23 C24 S8 125.1(3) . . ?
S7 C25 H25A 109.5 . . ?
S7 C25 H25B 109.5 . . ?
S7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S8 C26 H26A 109.5 . . ?
S8 C26 H26B 109.5 . . ?
S8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C27 H27 120.0 . . ?
C28 C27 C5 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C31 120.8(3) . . ?
C30 C29 C28 117.6(3) . . ?
C30 C29 C31 121.6(3) . . ?
C4 C30 C29 120.2(3) . . ?
C4 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C29 120.0(3) . . ?
C36 C31 C29 122.9(3) . . ?
C36 C31 C32 117.1(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C37 116.8(3) . . ?
C35 C34 C33 116.8(3) . . ?
C35 C34 C37 126.3(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C34 C37 H37 115.6 . . ?
C38 C37 C34 128.8(3) . . ?
C38 C37 H37 115.6 . . ?
S9 C38 S10 112.86(19) . . ?
C37 C38 S9 127.3(3) . . ?
C37 C38 S10 119.9(3) . . ?
S11 C39 S9 117.5(2) . . ?
C40 C39 S9 117.1(3) . . ?
C40 C39 S11 125.4(3) . . ?
S10 C40 S12 120.5(2) . . ?
C39 C40 S10 116.8(3) . . ?
C39 C40 S12 122.6(3) . . ?
S11 C41 H41A 109.5 . . ?
S11 C41 H41B 109.5 . . ?
S11 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S12 C42 H42A 109.5 . . ?
S12 C42 H42B 109.5 . . ?
S12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 S13 C48 96.65(15) . . ?
C50 S14 C48 97.16(15) . . ?
C49 S15 C51 99.44(18) . . ?
C50 S16 C52 100.08(18) . . ?
C65 S17 C64 96.52(16) . . ?
C64 S18 C66 96.50(16) . . ?
C65 S19 C67 102.59(16) . . ?
C66 S20 C68 101.7(2) . . ?
C80 S21 C81 96.29(15) . . ?
C82 S22 C80 96.66(15) . . ?
C81 S23 C83 102.4(2) . . ?
C82 S24 C84 102.44(16) . . ?
C44 C43 C47 106.7(2) . . ?
C48 C43 C44 126.9(3) . . ?
C48 C43 C47 126.4(3) . . ?
C45 C44 C43 108.1(2) . . ?
C56 C44 C43 133.5(3) . . ?
C56 C44 C45 118.4(3) . . ?
C44 C45 C46 108.7(3) . . ?
C53 C45 C44 121.6(3) . . ?
C53 C45 C46 129.8(3) . . ?
C47 C46 C45 108.9(3) . . ?
C72 C46 C45 129.8(3) . . ?
C72 C46 C47 121.3(3) . . ?
C46 C47 C43 107.6(2) . . ?
C69 C47 C43 133.7(3) . . ?
C69 C47 C46 118.7(3) . . ?
S14 C48 S13 112.57(15) . . ?
C43 C48 S13 123.5(3) . . ?
C43 C48 S14 123.9(3) . . ?
S13 C49 S15 116.4(2) . . ?
C50 C49 S13 117.3(3) . . ?
C50 C49 S15 126.3(3) . . ?
S16 C50 S14 117.3(2) . . ?
C49 C50 S14 116.3(3) . . ?
C49 C50 S16 126.3(3) . . ?
S15 C51 H51A 109.5 . . ?
S15 C51 H51B 109.5 . . ?
S15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S16 C52 H52A 109.5 . . ?
S16 C52 H52B 109.5 . . ?
S16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 120.1 . . ?
C45 C53 C54 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C57 119.8(3) . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C57 121.7(3) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.9(3) . . ?
C56 C55 H55 119.1 . . ?
C44 C56 H56 120.1 . . ?
C55 C56 C44 119.8(3) . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C54 121.6(3) . . ?
C58 C57 C62 117.6(3) . . ?
C62 C57 C54 120.7(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.7(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C63 125.8(3) . . ?
C61 C60 C59 116.8(3) . . ?
C61 C60 C63 117.4(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.3(3) . . ?
C62 C61 H61 118.9 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C60 C63 H63 114.9 . . ?
C64 C63 C60 130.2(3) . . ?
C64 C63 H63 114.9 . . ?
S18 C64 S17 112.72(17) . . ?
C63 C64 S17 118.7(2) . . ?
C63 C64 S18 128.6(2) . . ?
S17 C65 S19 119.68(19) . . ?
C66 C65 S17 117.0(2) . . ?
C66 C65 S19 123.1(3) . . ?
S20 C66 S18 118.3(2) . . ?
C65 C66 S18 116.9(3) . . ?
C65 C66 S20 124.6(3) . . ?
S19 C67 H67A 109.5 . . ?
S19 C67 H67B 109.5 . . ?
S19 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
S20 C68 H68A 109.5 . . ?
S20 C68 H68B 109.5 . . ?
S20 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C47 C69 H69 120.2 . . ?
C47 C69 C70 119.6(3) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.0 . . ?
C69 C70 C71 122.1(3) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 C73 121.5(3) . . ?
C72 C71 C70 118.0(3) . . ?
C72 C71 C73 120.5(3) . . ?
C46 C72 C71 120.4(3) . . ?
C46 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C71 121.9(3) . . ?
C74 C73 C78 116.5(3) . . ?
C78 C73 C71 121.5(3) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.5(3) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 H75 118.9 . . ?
C74 C75 C76 122.1(3) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C77 116.8(3) . . ?
C75 C76 C79 117.7(3) . . ?
C77 C76 C79 125.5(3) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.2(3) . . ?
C77 C78 H78 118.9 . . ?
C76 C79 H79 114.8 . . ?
C80 C79 C76 130.5(3) . . ?
C80 C79 H79 114.8 . . ?
S21 C80 S22 112.48(17) . . ?
C79 C80 S21 128.0(2) . . ?
C79 C80 S22 119.5(2) . . ?
S23 C81 S21 118.12(19) . . ?
C82 C81 S21 117.3(2) . . ?
C82 C81 S23 124.3(3) . . ?
S22 C82 S24 119.8(2) . . ?
C81 C82 S22 116.9(2) . . ?
C81 C82 S24 123.2(3) . . ?
S23 C83 H83A 109.5 . . ?
S23 C83 H83B 109.5 . . ?
S23 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S24 C84 H84A 109.5 . . ?
S24 C84 H84B 109.5 . . ?
S24 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 C7 C8 S2 -1.1(4) . . . . ?
S1 C7 C8 S4 -178.7(2) . . . . ?
S3 C7 C8 S2 -176.5(2) . . . . ?
S3 C7 C8 S4 5.9(5) . . . . ?
S5 C23 C24 S6 1.2(4) . . . . ?
S5 C23 C24 S8 178.8(2) . . . . ?
S7 C23 C24 S6 -178.30(19) . . . . ?
S7 C23 C24 S8 -0.6(5) . . . . ?
S9 C39 C40 S10 0.8(4) . . . . ?
S9 C39 C40 S12 -177.5(2) . . . . ?
S11 C39 C40 S10 -179.7(2) . . . . ?
S11 C39 C40 S12 2.0(5) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C11 -177.1(3) . . . . ?
C1 C2 C14 C13 177.8(3) . . . . ?
C1 C5 C27 C28 176.9(3) . . . . ?
C2 C1 C5 C4 -0.9(3) . . . . ?
C2 C1 C5 C27 -178.6(3) . . . . ?
C2 C1 C6 S1 4.4(5) . . . . ?
C2 C1 C6 S2 -176.0(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C30 176.5(3) . . . . ?
C2 C3 C11 C12 -1.0(4) . . . . ?
C3 C2 C14 C13 -1.2(5) . . . . ?
C3 C4 C5 C1 1.5(3) . . . . ?
C3 C4 C5 C27 179.6(3) . . . . ?
C3 C4 C30 C29 -177.9(3) . . . . ?
C3 C11 C12 C13 -1.3(4) . . . . ?
C3 C11 C12 C15 176.2(3) . . . . ?
C4 C3 C11 C12 -178.5(3) . . . . ?
C4 C5 C27 C28 -0.6(5) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
C5 C1 C2 C14 -179.2(3) . . . . ?
C5 C1 C6 S1 -176.7(2) . . . . ?
C5 C1 C6 S2 2.9(5) . . . . ?
C5 C4 C30 C29 -0.1(4) . . . . ?
C5 C27 C28 C29 -1.5(5) . . . . ?
C6 S1 C7 S3 176.9(2) . . . . ?
C6 S1 C7 C8 1.1(3) . . . . ?
C6 S2 C8 S4 178.4(2) . . . . ?
C6 S2 C8 C7 0.6(3) . . . . ?
C6 C1 C2 C3 179.1(3) . . . . ?
C6 C1 C2 C14 0.0(6) . . . . ?
C6 C1 C5 C4 180.0(3) . . . . ?
C6 C1 C5 C27 2.3(6) . . . . ?
C7 S1 C6 S2 -0.7(2) . . . . ?
C7 S1 C6 C1 179.0(3) . . . . ?
C8 S2 C6 S1 0.2(2) . . . . ?
C8 S2 C6 C1 -179.5(3) . . . . ?
C9 S3 C7 S1 71.8(3) . . . . ?
C9 S3 C7 C8 -112.8(3) . . . . ?
C10 S4 C8 S2 82.0(3) . . . . ?
C10 S4 C8 C7 -100.4(4) . . . . ?
C11 C3 C4 C5 176.3(3) . . . . ?
C11 C3 C4 C30 -5.7(5) . . . . ?
C11 C12 C13 C14 2.3(5) . . . . ?
C11 C12 C15 C16 22.1(4) . . . . ?
C11 C12 C15 C20 -157.0(3) . . . . ?
C12 C13 C14 C2 -1.0(5) . . . . ?
C12 C15 C16 C17 179.3(3) . . . . ?
C12 C15 C20 C19 -179.5(3) . . . . ?
C13 C12 C15 C16 -160.5(3) . . . . ?
C13 C12 C15 C20 20.5(4) . . . . ?
C14 C2 C3 C4 -179.8(3) . . . . ?
C14 C2 C3 C11 2.2(4) . . . . ?
C15 C12 C13 C14 -175.3(3) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C16 C15 C20 C19 1.4(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C17 C18 C21 -175.6(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C17 C18 C21 C22 -21.8(6) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C18 C21 C22 S5 173.6(3) . . . . ?
C18 C21 C22 S6 -6.0(6) . . . . ?
C19 C18 C21 C22 162.2(3) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
C21 C18 C19 C20 175.7(3) . . . . ?
C22 S5 C23 S7 -172.8(2) . . . . ?
C22 S5 C23 C24 7.7(3) . . . . ?
C22 S6 C24 S8 172.7(2) . . . . ?
C22 S6 C24 C23 -9.5(3) . . . . ?
C23 S5 C22 S6 -13.8(2) . . . . ?
C23 S5 C22 C21 166.6(3) . . . . ?
C24 S6 C22 S5 14.1(2) . . . . ?
C24 S6 C22 C21 -166.3(3) . . . . ?
C25 S7 C23 S5 -7.1(3) . . . . ?
C25 S7 C23 C24 172.3(3) . . . . ?
C26 S8 C24 S6 -78.9(3) . . . . ?
C26 S8 C24 C23 103.4(4) . . . . ?
C27 C28 C29 C30 2.7(5) . . . . ?
C27 C28 C29 C31 -175.6(3) . . . . ?
C28 C29 C30 C4 -1.8(4) . . . . ?
C28 C29 C31 C32 21.0(4) . . . . ?
C28 C29 C31 C36 -159.4(3) . . . . ?
C29 C31 C32 C33 -179.1(3) . . . . ?
C29 C31 C36 C35 179.0(3) . . . . ?
C30 C4 C5 C1 -176.7(3) . . . . ?
C30 C4 C5 C27 1.4(4) . . . . ?
C30 C29 C31 C32 -157.3(3) . . . . ?
C30 C29 C31 C36 22.4(5) . . . . ?
C31 C29 C30 C4 176.5(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C32 C33 C34 C37 176.0(3) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C33 C34 C37 C38 161.9(3) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C34 C37 C38 S9 -6.7(6) . . . . ?
C34 C37 C38 S10 173.4(3) . . . . ?
C35 C34 C37 C38 -21.5(6) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
C37 C34 C35 C36 -175.8(3) . . . . ?
C38 S9 C39 S11 171.2(2) . . . . ?
C38 S9 C39 C40 -9.2(3) . . . . ?
C38 S10 C40 S12 -173.6(2) . . . . ?
C38 S10 C40 C39 8.1(3) . . . . ?
C39 S9 C38 S10 14.1(2) . . . . ?
C39 S9 C38 C37 -165.8(3) . . . . ?
C40 S10 C38 S9 -14.0(2) . . . . ?
C40 S10 C38 C37 165.9(3) . . . . ?
C41 S11 C39 S9 -75.5(3) . . . . ?
C41 S11 C39 C40 104.9(4) . . . . ?
C42 S12 C40 S10 -4.1(3) . . . . ?
C42 S12 C40 C39 174.1(3) . . . . ?
S13 C49 C50 S14 -1.8(4) . . . . ?
S13 C49 C50 S16 -178.3(2) . . . . ?
S15 C49 C50 S14 178.7(2) . . . . ?
S15 C49 C50 S16 2.2(5) . . . . ?
S17 C65 C66 S18 -0.8(4) . . . . ?
S17 C65 C66 S20 175.5(2) . . . . ?
S19 C65 C66 S18 -176.35(18) . . . . ?
S19 C65 C66 S20 0.0(5) . . . . ?
S21 C81 C82 S22 -0.1(4) . . . . ?
S21 C81 C82 S24 -176.54(18) . . . . ?
S23 C81 C82 S22 174.11(19) . . . . ?
S23 C81 C82 S24 -2.3(4) . . . . ?
C43 C44 C45 C46 1.8(3) . . . . ?
C43 C44 C45 C53 -177.9(3) . . . . ?
C43 C44 C56 C55 177.7(3) . . . . ?
C43 C47 C69 C70 177.9(3) . . . . ?
C44 C43 C47 C46 -0.5(3) . . . . ?
C44 C43 C47 C69 -178.3(3) . . . . ?
C44 C43 C48 S13 4.0(5) . . . . ?
C44 C43 C48 S14 -175.9(2) . . . . ?
C44 C45 C46 C47 -2.2(3) . . . . ?
C44 C45 C46 C72 177.4(3) . . . . ?
C44 C45 C53 C54 -0.5(4) . . . . ?
C45 C44 C56 C55 0.3(4) . . . . ?
C45 C46 C47 C43 1.7(3) . . . . ?
C45 C46 C47 C69 179.8(2) . . . . ?
C45 C46 C72 C71 179.8(3) . . . . ?
C45 C53 C54 C55 0.5(4) . . . . ?
C45 C53 C54 C57 -177.5(3) . . . . ?
C46 C45 C53 C54 179.9(3) . . . . ?
C46 C47 C69 C70 0.4(4) . . . . ?
C47 C43 C44 C45 -0.8(3) . . . . ?
C47 C43 C44 C56 -178.3(3) . . . . ?
C47 C43 C48 S13 -175.3(2) . . . . ?
C47 C43 C48 S14 4.8(5) . . . . ?
C47 C46 C72 C71 -0.6(4) . . . . ?
C47 C69 C70 C71 -0.5(5) . . . . ?
C48 S13 C49 S15 -178.5(2) . . . . ?
C48 S13 C49 C50 1.9(3) . . . . ?
C48 S14 C50 S16 177.5(2) . . . . ?
C48 S14 C50 C49 0.7(3) . . . . ?
C48 C43 C44 C45 179.8(3) . . . . ?
C48 C43 C44 C56 2.3(6) . . . . ?
C48 C43 C47 C46 178.9(3) . . . . ?
C48 C43 C47 C69 1.1(6) . . . . ?
C49 S13 C48 S14 -1.4(2) . . . . ?
C49 S13 C48 C43 178.7(3) . . . . ?
C50 S14 C48 S13 0.6(2) . . . . ?
C50 S14 C48 C43 -179.5(3) . . . . ?
C51 S15 C49 S13 69.3(3) . . . . ?
C51 S15 C49 C50 -111.2(3) . . . . ?
C52 S16 C50 S14 59.9(3) . . . . ?
C52 S16 C50 C49 -123.7(3) . . . . ?
C53 C45 C46 C47 177.5(3) . . . . ?
C53 C45 C46 C72 -2.9(5) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C53 C54 C57 C58 -23.3(4) . . . . ?
C53 C54 C57 C62 152.3(3) . . . . ?
C54 C55 C56 C44 -0.3(5) . . . . ?
C54 C57 C58 C59 174.6(3) . . . . ?
C54 C57 C62 C61 -174.3(3) . . . . ?
C55 C54 C57 C58 158.8(3) . . . . ?
C55 C54 C57 C62 -25.7(4) . . . . ?
C56 C44 C45 C46 179.8(3) . . . . ?
C56 C44 C45 C53 0.1(4) . . . . ?
C57 C54 C55 C56 177.9(3) . . . . ?
C57 C58 C59 C60 0.4(5) . . . . ?
C58 C57 C62 C61 1.5(4) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
C58 C59 C60 C63 178.6(3) . . . . ?
C59 C60 C61 C62 0.3(4) . . . . ?
C59 C60 C63 C64 -2.2(5) . . . . ?
C60 C61 C62 C57 -1.1(4) . . . . ?
C60 C63 C64 S17 -175.7(2) . . . . ?
C60 C63 C64 S18 4.2(5) . . . . ?
C61 C60 C63 C64 176.3(3) . . . . ?
C62 C57 C58 C59 -1.1(4) . . . . ?
C63 C60 C61 C62 -178.4(3) . . . . ?
C64 S17 C65 S19 179.55(19) . . . . ?
C64 S17 C65 C66 3.9(3) . . . . ?
C64 S18 C66 S20 -179.3(2) . . . . ?
C64 S18 C66 C65 -2.7(3) . . . . ?
C65 S17 C64 S18 -5.5(2) . . . . ?
C65 S17 C64 C63 174.4(3) . . . . ?
C66 S18 C64 S17 5.1(2) . . . . ?
C66 S18 C64 C63 -174.7(3) . . . . ?
C67 S19 C65 S17 24.7(2) . . . . ?
C67 S19 C65 C66 -159.9(3) . . . . ?
C68 S20 C66 S18 -75.5(3) . . . . ?
C68 S20 C66 C65 108.3(4) . . . . ?
C69 C70 C71 C72 0.0(4) . . . . ?
C69 C70 C71 C73 177.5(3) . . . . ?
C70 C71 C72 C46 0.6(4) . . . . ?
C70 C71 C73 C74 -25.7(4) . . . . ?
C70 C71 C73 C78 158.8(3) . . . . ?
C71 C73 C74 C75 -174.2(3) . . . . ?
C71 C73 C78 C77 174.1(3) . . . . ?
C72 C46 C47 C43 -178.0(3) . . . . ?
C72 C46 C47 C69 0.2(4) . . . . ?
C72 C71 C73 C74 151.8(3) . . . . ?
C72 C71 C73 C78 -23.7(4) . . . . ?
C73 C71 C72 C46 -177.0(3) . . . . ?
C73 C74 C75 C76 -0.2(4) . . . . ?
C74 C73 C78 C77 -1.7(4) . . . . ?
C74 C75 C76 C77 -0.9(4) . . . . ?
C74 C75 C76 C79 -178.5(3) . . . . ?
C75 C76 C77 C78 0.8(4) . . . . ?
C75 C76 C79 C80 175.6(3) . . . . ?
C76 C77 C78 C73 0.6(5) . . . . ?
C76 C79 C80 S21 3.8(5) . . . . ?
C76 C79 C80 S22 -176.3(2) . . . . ?
C77 C76 C79 C80 -1.7(5) . . . . ?
C78 C73 C74 C75 1.5(4) . . . . ?
C79 C76 C77 C78 178.1(3) . . . . ?
C80 S21 C81 S23 -178.2(2) . . . . ?
C80 S21 C81 C82 -3.6(3) . . . . ?
C80 S22 C82 S24 -179.68(19) . . . . ?
C80 S22 C82 C81 3.7(3) . . . . ?
C81 S21 C80 S22 5.9(2) . . . . ?
C81 S21 C80 C79 -174.2(3) . . . . ?
C82 S22 C80 S21 -5.95(19) . . . . ?
C82 S22 C80 C79 174.1(3) . . . . ?
C83 S23 C81 S21 -77.9(3) . . . . ?
C83 S23 C81 C82 108.0(4) . . . . ?
C84 S24 C82 S22 24.4(2) . . . . ?
C84 S24 C82 C81 -159.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.663
_oxdiff_exptl_absorpt_empirical_full_min 0.545
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4990(7) 53623 57236 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5010(7) 52620 57236 nmt -1.0001 -0.0001 -0.0001 -0.5357 1.0000 0.0047
0.0010 -0.0001 -1.0002

_twin_special_details            
;
Component 2 rotated by -179.9774° 
 around [0.00 1.00 -0.00] (reciprocal) or [-0.26 0.97 0.00] (direct)
;
####################################################################### 
# 
# 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_2-7-me-2-d_3
_database_code_depnum_ccdc_archive 'CCDC 1984584'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;MEMORIAL UNIVERSITY
Canada
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 O S8'
_chemical_formula_sum            'C37 H28 O S8'
_chemical_formula_weight         745.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H28OS8
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'
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                   12.8667(2)
_cell_length_b                   19.3354(3)
_cell_length_c                   20.7609(3)
_cell_angle_alpha                99.0250(10)
_cell_angle_beta                 99.0750(10)
_cell_angle_gamma                97.7900(10)
_cell_volume                     4968.66(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    28692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.3110
_cell_measurement_theta_min      2.1820
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    5.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.425
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 120.00   0.50    8.00    --   47.82  79.00 -34.00  192
  2  ω     84.00 178.00   0.50   64.65    --  107.75  79.00 -34.00  188
  3  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  30.00  166
  4  ω     95.00 178.00   0.50   64.65    --  107.75  45.00-120.00  166
  5  ω     95.00 178.00   0.50   64.65    --  107.75  45.00 -60.00  166
  6  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  60.00  166
  7  ω     95.00 178.00   0.50   64.65    --  107.75  45.00 150.00  166
  8  ω     95.00 178.00   0.50   64.65    --  107.75  30.00 120.00  166
  9  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  90.00  166
 10  ω     91.00 178.00   0.50   64.65    --  107.75  61.00 -90.00  174
 11  ω     95.00 178.00   0.50   64.65    --  107.75  30.00-150.00  166
 12  ω     35.00 132.00   0.50   64.65    --  107.75 -79.00-158.00  194
 13  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00 -30.00  142
 14  ω     35.00  79.00   0.50   64.65    --  107.75 -61.00-150.00   88
 15  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00-180.00  142
 16  ω     35.00  79.00   0.50   64.65    --  107.75 -61.00 -30.00   88
 17  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00 -60.00  142
 18  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00  90.00  142
 19  ω     35.00 106.00   0.50   64.65    --  107.75 -98.00 175.01  142
 20  ω     35.00 112.00   0.50   64.65    --  107.75-125.00 150.00  154
 21  ω     35.00 107.00   0.50   64.65    --  107.75-104.00  44.80  144
 22  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00  60.00  142
 23  ω    -24.00  72.00   0.50    8.00    --   47.82 -79.00-158.00  192
 24  ω    -25.00  48.00   0.50    8.00    --   47.82 -37.00-150.00  146
 25  ω    -71.00  25.00   0.50    8.00    --  -47.82  79.00 -34.00  192
 26  ω    -16.00  28.00   0.50    8.00    --  -47.82  19.00  90.00   88
 27  ω    -43.00 -14.00   0.50   64.65    --  -86.25  45.00 150.00   58
 28  ω   -110.00 -13.00   0.50   64.65    --  -86.25  79.00 -34.00  194
 29  ω   -119.00 -33.00   0.50    8.00    --  -47.82 -57.00-150.00  172
 30  ω   -119.00 -24.00   0.50    8.00    --  -47.82 -79.00-158.00  190
 31  ω   -119.00 -73.00   0.50    8.00    --  -47.82-125.00 -60.00   92
 32  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00 -60.00  188
 33  ω   -119.00 -35.00   0.50    8.00    --  -47.82 -49.00  94.76  168
 34  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00   0.00  188
 35  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00 120.00  188
 36  ω   -119.00 -33.00   0.50    8.00    --  -47.82 -57.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0395654000
_diffrn_orient_matrix_UB_12      -0.0765677000
_diffrn_orient_matrix_UB_13      0.0077615000
_diffrn_orient_matrix_UB_21      0.0817421000
_diffrn_orient_matrix_UB_22      0.0103371000
_diffrn_orient_matrix_UB_23      0.0649057000
_diffrn_orient_matrix_UB_31      -0.0828405000
_diffrn_orient_matrix_UB_32      0.0268248000
_diffrn_orient_matrix_UB_33      0.0395945000
_diffrn_oxdiff_digest_frames     
;
0114fa9b19df8bab7c0c336653d2555dbd0002532dc
;
_diffrn_oxdiff_digest_hkl        
;
018c6efd305ffd80ccea5025694fd3e9a0c4a9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15432
_reflns_number_total             20586
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20586
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.073
_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+7.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C36-S7A
 1.8 with sigma of 0.02
 C34-S7 \\sim C34-S7A
 with sigma of 0.02
 S8-C35 \\sim S8A-C35
 with sigma of 0.02
 S8-C37 \\sim S8A-C37
 with sigma of 0.02
 S11-C59 \\sim S11A-C59
 with sigma of 0.02
 S11-C61 \\sim S11A-C61
 with sigma of 0.02
 S14-C70 \\sim S14A-C70
 with sigma of 0.02
 S14-C72 \\sim S14A-C72
 with sigma of 0.02
 S16-C72 \\sim S16A-C72
 with sigma of 0.02
 S16-C74 \\sim S16A-C74
 with sigma of 0.02
 S19-C96 \\sim S19A-C96
 with sigma of 0.02
 S19-C98 \\sim S19A-C98
 with sigma of 0.02
 S9-C58 \\sim S9A-C58
 with sigma of 0.02
 S9-C59 \\sim S9A-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S7) = Uanis(S7A)
Uanis(S8) = Uanis(S8A)
Uanis(S11) = Uanis(S11A)
Uanis(S14) = Uanis(S14A)
Uanis(S16) = Uanis(S16A)
Uanis(S19) = Uanis(S19A)
Uanis(S20) = Uanis(S20A)
Uanis(C36) = Uanis(C36A)
Uanis(S9) = Uanis(S9A)
Uanis(S4A) = Uanis(C25)
Uanis(C25A) = Uanis(C25)
4. Others
 Sof(S15A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(1)
 Sof(S15)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(1)
 Sof(S12A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(S12)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C1A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(3)
 Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(3)
 Sof(S16A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(S16)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(4)
 Sof(S8A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(5)
 Sof(S8)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(5)
 Sof(S7A)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(6)
 Sof(S7)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=FVAR(6)
 Sof(S19A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(7)
 Sof(S19)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(7)
 Sof(S20A)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(8)
 Sof(S20)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(8)
 Sof(S14A)=1-FVAR(9)
 Sof(S14)=FVAR(9)
 Sof(S11A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(10)
 Sof(S11)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(10)
 Sof(S4A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(11)
 Sof(S4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(11)
 Sof(S9A)=1-FVAR(12)
 Sof(S9)=FVAR(12)
5.a Riding coordinates:
 C98(H98D,H98E,H98F)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C64(H64), C65(H65), C67(H67), C68(H68),
  C69(H69), C77(H77), C79(H79), C80(H80), C83(H83), C84(H84), C86(H86),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C101(H101), C102(H102),
 C104(H104), C105(H105), C106(H106)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C36(H36A,H36B,
 H36C), C36A(H36D,H36E,H36F), C37(H37A,H37B,H37C), C37(H37D,H37E,H37F),
 C61(H61A,H61B,H61C), C61(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62A(H62D,H62E,
 H62F), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C74(H74A,H74B,H74C),
 C74(H74D,H74E,H74F), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C99A(H99D,H99E,
 H99F), C110(H11D,H11E,H11F), C1A(H11A,H11B,H11C), C111(H11G,H11H,H11I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47128(10) 0.82094(6) -0.36971(5) 0.0578(3) Uani 1 1 d . . . . .
S2 S 0.68982(9) 0.83885(5) -0.29566(6) 0.0576(3) Uani 1 1 d . . . . .
S3 S 0.52243(13) 0.92597(7) -0.45608(7) 0.0786(4) Uani 1 1 d . . . . .
S4 S 0.7659(3) 0.93796(17) -0.3868(2) 0.0800(9) Uani 0.649(7) 1 d . U P A 1
S4A S 0.7857(4) 0.9548(4) -0.3541(5) 0.0746(13) Uani 0.351(7) 1 d . . P A 2
S5 S 0.93035(9) 0.26194(6) 0.46251(7) 0.0677(3) Uani 1 1 d . . . . .
S6 S 0.74582(10) 0.22471(6) 0.52456(6) 0.0637(3) Uani 1 1 d . . . . .
S7 S 1.0160(5) 0.1247(4) 0.4694(4) 0.0929(8) Uani 0.288(3) 1 d D . P B 1
S7A S 1.05534(17) 0.16259(14) 0.52924(15) 0.0929(8) Uani 0.712(3) 1 d D . P B 2
S8 S 0.8406(2) 0.11252(16) 0.5883(2) 0.0810(9) Uani 0.684(5) 1 d D . P C 1
S8A S 0.8196(6) 0.0879(3) 0.5539(4) 0.0810(9) Uani 0.316(5) 1 d D . P C 2
O1 O 0.5225(2) 0.51809(14) 0.08214(13) 0.0469(6) Uani 1 1 d . . . . .
C1 C 0.6152(3) 0.5471(2) 0.09553(18) 0.0431(8) Uani 1 1 d . . . . .
C2 C 0.6696(3) 0.59817(19) 0.05957(18) 0.0416(8) Uani 1 1 d . . . . .
C3 C 0.6291(3) 0.62183(19) 0.00362(18) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.556127 0.607202 -0.016389 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6960(3) 0.66792(19) -0.02420(18) 0.0428(8) Uani 1 1 d . . . . .
C5 C 0.8028(3) 0.6883(2) 0.0076(2) 0.0471(8) Uani 1 1 d . . . . .
H5 H 0.848617 0.720120 -0.010076 0.057 Uiso 1 1 calc R . . . .
C6 C 0.8443(3) 0.6636(2) 0.06447(19) 0.0458(8) Uani 1 1 d . . . . .
H6 H 0.917106 0.678301 0.084918 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7780(3) 0.61738(19) 0.09044(18) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.7965(3) 0.57921(19) 0.14654(18) 0.0408(7) Uani 1 1 d . . . . .
C9 C 0.8869(3) 0.5752(2) 0.19063(19) 0.0454(8) Uani 1 1 d . . . . .
H9 H 0.953695 0.602226 0.189153 0.055 Uiso 1 1 calc R . . . .
C10 C 0.8791(3) 0.5315(2) 0.23688(19) 0.0457(8) Uani 1 1 d . . . . .
H10 H 0.941669 0.529330 0.267116 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7829(3) 0.49028(19) 0.24118(18) 0.0412(7) Uani 1 1 d . . . . .
C12 C 0.6914(3) 0.49412(19) 0.19564(18) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.624609 0.466891 0.196580 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6998(3) 0.53754(19) 0.14992(18) 0.0412(7) Uani 1 1 d . . . . .
C14 C 0.6526(3) 0.69300(19) -0.08518(19) 0.0446(8) Uani 1 1 d . . . . .
C15 C 0.5437(3) 0.6939(2) -0.1024(2) 0.0539(9) Uani 1 1 d . . . . .
H15 H 0.497225 0.678554 -0.074308 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5019(3) 0.7164(2) -0.1589(2) 0.0548(10) Uani 1 1 d . . . . .
H16 H 0.427165 0.715755 -0.169135 0.066 Uiso 1 1 calc R . . . .
C17 C 0.5665(3) 0.7403(2) -0.20190(19) 0.0465(8) Uani 1 1 d . . . . .
C18 C 0.6754(3) 0.7386(2) -0.1856(2) 0.0491(9) Uani 1 1 d . . . . .
H18 H 0.721577 0.753678 -0.213952 0.059 Uiso 1 1 calc R . . . .
C19 C 0.7172(3) 0.7155(2) -0.1287(2) 0.0481(8) Uani 1 1 d . . . . .
H19 H 0.791669 0.714820 -0.118981 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5142(3) 0.7643(2) -0.2597(2) 0.0502(9) Uani 1 1 d . . . . .
H20 H 0.438831 0.750840 -0.269736 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5551(3) 0.8024(2) -0.3009(2) 0.0511(9) Uani 1 1 d . . . . .
C22 C 0.5646(4) 0.8839(2) -0.3899(2) 0.0635(12) Uani 1 1 d . . . . .
C23 C 0.6639(4) 0.8915(2) -0.3573(3) 0.0675(13) Uani 1 1 d . . . . .
C24 C 0.4130(6) 0.9622(3) -0.4285(3) 0.0907(19) Uani 1 1 d . . . . .
H24A H 0.382898 0.989538 -0.460599 0.136 Uiso 1 1 calc GR . . . .
H24B H 0.438162 0.993341 -0.385181 0.136 Uiso 1 1 calc GR . . . .
H24C H 0.358124 0.923507 -0.424440 0.136 Uiso 1 1 calc GR . . . .
C25 C 0.8571(6) 0.9705(5) -0.3129(5) 0.0746(13) Uani 0.649(7) 1 d . . P A 1
H25A H 0.921771 0.996803 -0.322501 0.112 Uiso 0.649(7) 1 calc GR . P A 1
H25B H 0.875479 0.930726 -0.291832 0.112 Uiso 0.649(7) 1 calc GR . P A 1
H25C H 0.825175 1.002164 -0.282921 0.112 Uiso 0.649(7) 1 calc GR . P A 1
C25A C 0.8277(12) 1.0001(9) -0.2758(9) 0.0746(13) Uani 0.351(7) 1 d . . P A 2
H25D H 0.875719 1.043830 -0.276205 0.112 Uiso 0.351(7) 1 calc GR . P A 2
H25E H 0.865773 0.970690 -0.248957 0.112 Uiso 0.351(7) 1 calc GR . P A 2
H25F H 0.766032 1.011934 -0.256624 0.112 Uiso 0.351(7) 1 calc GR . P A 2
C26 C 0.7760(3) 0.44435(19) 0.29131(19) 0.0431(8) Uani 1 1 d . . . . .
C27 C 0.8654(3) 0.4223(2) 0.3247(2) 0.0463(8) Uani 1 1 d . . . . .
H27 H 0.933427 0.436730 0.314302 0.056 Uiso 1 1 calc R . . . .
C28 C 0.8576(3) 0.3800(2) 0.3726(2) 0.0492(9) Uani 1 1 d . . . . .
H28 H 0.919945 0.365417 0.393555 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7592(3) 0.35853(19) 0.39036(19) 0.0459(8) Uani 1 1 d . . . . .
C30 C 0.6701(3) 0.3812(2) 0.3567(2) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.602154 0.367753 0.367551 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6776(3) 0.4219(2) 0.30874(19) 0.0448(8) Uani 1 1 d . . . . .
H31 H 0.614871 0.435283 0.286853 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7391(3) 0.3154(2) 0.4395(2) 0.0506(9) Uani 1 1 d . . . . .
H32 H 0.671404 0.315793 0.452185 0.061 Uiso 1 1 calc R . . . .
C33 C 0.8007(3) 0.2748(2) 0.4702(2) 0.0521(9) Uani 1 1 d . . . . .
C34 C 0.9343(5) 0.1939(3) 0.5094(4) 0.101(2) Uani 1 1 d D . . . .
C35 C 0.8490(4) 0.1770(3) 0.5373(3) 0.0811(17) Uani 1 1 d D . . . .
C36 C 1.0215(11) 0.0877(7) 0.4721(7) 0.154(5) Uani 0.712(3) 1 d D U P B 2
H36A H 0.999342 0.099538 0.428374 0.231 Uiso 0.712(3) 1 calc GR . P B 2
H36B H 0.962340 0.057023 0.483283 0.231 Uiso 0.712(3) 1 calc GR . P B 2
H36C H 1.082917 0.062883 0.471466 0.231 Uiso 0.712(3) 1 calc GR . P B 2
C36A C 1.095(3) 0.139(2) 0.5505(18) 0.154(5) Uani 0.288(3) 1 d . . P B 1
H36D H 1.147895 0.106895 0.551229 0.231 Uiso 0.288(3) 1 calc GR . P B 1
H36E H 1.049378 0.130276 0.582671 0.231 Uiso 0.288(3) 1 calc GR . P B 1
H36F H 1.132583 0.188419 0.562098 0.231 Uiso 0.288(3) 1 calc GR . P B 1
C37 C 0.7228(5) 0.1214(3) 0.6182(4) 0.097(2) Uani 1 1 d D . . . .
H37A H 0.666945 0.125686 0.581790 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37B H 0.735054 0.163899 0.652773 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37C H 0.700363 0.079454 0.636864 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37D H 0.759049 0.165666 0.647536 0.145 Uiso 0.316(5) 1 calc GR . P C 2
H37E H 0.707320 0.084955 0.644860 0.145 Uiso 0.316(5) 1 calc GR . P C 2
H37F H 0.655977 0.129438 0.592881 0.145 Uiso 0.316(5) 1 calc GR . P C 2
S9 S 0.39401(12) 0.81837(8) -0.03607(7) 0.0646(4) Uani 0.930(3) 1 d D . P D 1
S9A S 0.4161(14) 0.8581(11) -0.0056(9) 0.0646(4) Uani 0.070(3) 1 d D . P D 2
S10 S 0.61514(12) 0.84972(7) 0.03880(6) 0.0749(4) Uani 1 1 d . . . . .
S11 S 0.4399(2) 0.90728(10) -0.13771(8) 0.1129(9) Uani 0.916(3) 1 d D . P D 1
S11A S 0.4732(14) 0.9578(9) -0.0949(9) 0.1129(9) Uani 0.084(3) 1 d D . P D 2
S12 S 0.6690(3) 0.96379(16) -0.04000(12) 0.0524(10) Uani 0.469(7) 1 d . . P E 1
S12A S 0.7137(4) 0.9345(2) -0.0547(2) 0.0929(14) Uani 0.531(7) 1 d . . P E 2
S13 S 0.95355(9) 0.23525(7) 0.75854(6) 0.0621(3) Uani 1 1 d . . . . .
S14 S 0.8037(2) 0.22881(16) 0.85060(13) 0.0638(6) Uani 0.676(5) 1 d D . P F 1
S14A S 0.7799(5) 0.1953(3) 0.8312(3) 0.0638(6) Uani 0.324(5) 1 d D . P F 2
S15 S 1.04847(15) 0.11323(10) 0.78509(10) 0.0645(6) Uani 0.653(4) 1 d . . P G 1
S15A S 1.1053(3) 0.1581(2) 0.8485(2) 0.0567(11) Uani 0.347(4) 1 d . . P G 2
S16 S 0.87301(19) 0.09430(12) 0.88677(14) 0.0717(6) Uani 0.621(3) 1 d D . P F 1
S16A S 0.9057(3) 0.1228(2) 0.9287(2) 0.0717(6) Uani 0.379(3) 1 d D . P F 2
O2 O 0.51821(18) 0.51135(13) 0.41350(12) 0.0410(5) Uani 1 1 d . . . . .
C38 C 0.6110(3) 0.53835(18) 0.42056(17) 0.0376(7) Uani 1 1 d . . . . .
C39 C 0.6598(3) 0.58773(17) 0.38091(17) 0.0361(7) Uani 1 1 d . . . . .
C40 C 0.6108(3) 0.61323(18) 0.32790(17) 0.0380(7) Uani 1 1 d . . . . .
H40 H 0.535967 0.600353 0.312921 0.046 Uiso 1 1 calc R . . . .
C41 C 0.6716(3) 0.65850(17) 0.29571(17) 0.0382(7) Uani 1 1 d . . . . .
C42 C 0.7813(3) 0.67667(19) 0.32131(19) 0.0435(8) Uani 1 1 d . . . . .
H42 H 0.823770 0.707987 0.301136 0.052 Uiso 1 1 calc R . . . .
C43 C 0.8304(3) 0.65074(19) 0.37494(19) 0.0440(8) Uani 1 1 d . . . . .
H43 H 0.904905 0.664387 0.391036 0.053 Uiso 1 1 calc R . . . .
C44 C 0.7696(3) 0.60472(18) 0.40476(18) 0.0380(7) Uani 1 1 d . . . . .
C45 C 0.7964(3) 0.56658(18) 0.45980(17) 0.0385(7) Uani 1 1 d . . . . .
C46 C 0.8923(3) 0.5607(2) 0.49848(19) 0.0453(8) Uani 1 1 d . . . . .
H46 H 0.957824 0.585713 0.492329 0.054 Uiso 1 1 calc R . . . .
C47 C 0.8910(3) 0.5178(2) 0.54629(19) 0.0459(8) Uani 1 1 d . . . . .
H47 H 0.956852 0.513613 0.572224 0.055 Uiso 1 1 calc R . . . .
C48 C 0.7966(3) 0.48065(19) 0.55769(18) 0.0406(7) Uani 1 1 d . . . . .
C49 C 0.7005(3) 0.48682(18) 0.51866(17) 0.0385(7) Uani 1 1 d . . . . .
H49 H 0.634874 0.462777 0.525520 0.046 Uiso 1 1 calc R . . . .
C50 C 0.7016(3) 0.52786(18) 0.47028(17) 0.0375(7) Uani 1 1 d . . . . .
C51 C 0.6196(3) 0.68446(18) 0.23750(18) 0.0401(7) Uani 1 1 d . . . . .
C52 C 0.5199(3) 0.65011(19) 0.20142(18) 0.0425(8) Uani 1 1 d . . . . .
H52 H 0.486465 0.608581 0.213860 0.051 Uiso 1 1 calc R . . . .
C53 C 0.4688(3) 0.6749(2) 0.14839(18) 0.0442(8) Uani 1 1 d . . . . .
H53 H 0.400387 0.650559 0.126012 0.053 Uiso 1 1 calc R . . . .
C54 C 0.5144(3) 0.73461(19) 0.12640(18) 0.0447(8) Uani 1 1 d . . . . .
C55 C 0.6148(3) 0.7684(2) 0.1619(2) 0.0493(9) Uani 1 1 d . . . . .
H55 H 0.648889 0.809159 0.148667 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6656(3) 0.74433(19) 0.21555(19) 0.0457(8) Uani 1 1 d . . . . .
H56 H 0.733728 0.768984 0.238220 0.055 Uiso 1 1 calc R . . . .
C57 C 0.4541(4) 0.7564(2) 0.0696(2) 0.0513(9) Uani 1 1 d . . . . .
H57 H 0.381386 0.734621 0.057529 0.062 Uiso 1 1 calc R . . . .
C58 C 0.4860(4) 0.8026(2) 0.0318(2) 0.0592(11) Uani 1 1 d D . . . .
C59 C 0.4847(6) 0.8767(3) -0.0638(3) 0.092(2) Uani 1 1 d D . . . .
C60 C 0.5838(7) 0.8924(3) -0.0297(3) 0.106(3) Uani 1 1 d . . . . .
C61 C 0.3262(9) 0.9443(4) -0.1180(4) 0.145(4) Uani 1 1 d D . . . .
H61A H 0.290450 0.960338 -0.156913 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61B H 0.349338 0.984757 -0.081221 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61C H 0.276614 0.908182 -0.105038 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61D H 0.305932 0.970030 -0.153885 0.217 Uiso 0.084(3) 1 calc GR . P D 2
H61E H 0.296046 0.962225 -0.079388 0.217 Uiso 0.084(3) 1 calc GR . P D 2
H61F H 0.298750 0.893565 -0.132931 0.217 Uiso 0.084(3) 1 calc GR . P D 2
C62 C 0.7092(9) 0.9165(6) -0.1114(6) 0.074(3) Uani 0.469(7) 1 d . . P E 1
H62A H 0.646460 0.898681 -0.146501 0.111 Uiso 0.469(7) 1 calc GR . P E 1
H62B H 0.742139 0.876514 -0.099093 0.111 Uiso 0.469(7) 1 calc GR . P E 1
H62C H 0.760702 0.948606 -0.127532 0.111 Uiso 0.469(7) 1 calc GR . P E 1
C62A C 0.8204(10) 0.8958(7) -0.0280(6) 0.099(4) Uani 0.531(7) 1 d . . P E 2
H62D H 0.815729 0.849645 -0.056567 0.148 Uiso 0.531(7) 1 calc GR . P E 2
H62E H 0.820197 0.889217 0.017785 0.148 Uiso 0.531(7) 1 calc GR . P E 2
H62F H 0.886623 0.926502 -0.030035 0.148 Uiso 0.531(7) 1 calc GR . P E 2
C63 C 0.7965(3) 0.4362(2) 0.60982(17) 0.0410(7) Uani 1 1 d . . . . .
C64 C 0.8804(3) 0.4003(2) 0.6275(2) 0.0493(9) Uani 1 1 d . . . . .
H64 H 0.939865 0.404492 0.605605 0.059 Uiso 1 1 calc R . . . .
C65 C 0.8795(3) 0.3587(3) 0.6762(2) 0.0542(10) Uani 1 1 d . . . . .
H65 H 0.937614 0.334412 0.686770 0.065 Uiso 1 1 calc R . . . .
C66 C 0.7934(3) 0.3522(3) 0.7097(2) 0.0532(10) Uani 1 1 d . . . . .
C67 C 0.7093(3) 0.3887(2) 0.69166(19) 0.0490(9) Uani 1 1 d . . . . .
H67 H 0.650027 0.385266 0.713766 0.059 Uiso 1 1 calc R . . . .
C68 C 0.7103(3) 0.4292(2) 0.64301(18) 0.0448(8) Uani 1 1 d . . . . .
H68 H 0.651647 0.452690 0.631727 0.054 Uiso 1 1 calc R . . . .
C69 C 0.7824(4) 0.3108(3) 0.7611(2) 0.0671(13) Uani 1 1 d . . . . .
H69 H 0.724775 0.318696 0.783335 0.080 Uiso 1 1 calc R . . . .
C70 C 0.8395(4) 0.2632(3) 0.7831(2) 0.0648(12) Uani 1 1 d D . . . .
C71 C 0.9627(5) 0.1728(3) 0.8089(4) 0.092(2) Uani 1 1 d . . . . .
C72 C 0.8908(4) 0.1653(3) 0.8487(3) 0.0731(14) Uani 1 1 d D . . . .
C73 C 1.1406(8) 0.1375(6) 0.8619(5) 0.075(2) Uani 0.653(4) 1 d . . P G 1
H73A H 1.197835 0.108892 0.860956 0.113 Uiso 0.653(4) 1 calc GR . P G 1
H73B H 1.103434 0.129118 0.898327 0.113 Uiso 0.653(4) 1 calc GR . P G 1
H73C H 1.171217 0.187930 0.868463 0.113 Uiso 0.653(4) 1 calc GR . P G 1
C73A C 1.0826(14) 0.0642(8) 0.8367(8) 0.077(4) Uani 0.347(4) 1 d . . P G 2
H73D H 1.040982 0.044698 0.792240 0.115 Uiso 0.347(4) 1 calc GR . P G 2
H73E H 1.043098 0.048835 0.870041 0.115 Uiso 0.347(4) 1 calc GR . P G 2
H73F H 1.151175 0.047008 0.841253 0.115 Uiso 0.347(4) 1 calc GR . P G 2
C74 C 0.7849(5) 0.1302(4) 0.9477(4) 0.105(2) Uani 1 1 d D . . . .
H74A H 0.710931 0.124090 0.924326 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74B H 0.811181 0.180687 0.965145 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74C H 0.787900 0.103873 0.984478 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74D H 0.733830 0.129424 0.907126 0.157 Uiso 0.379(3) 1 calc GR . P F 2
H74E H 0.789380 0.174976 0.978362 0.157 Uiso 0.379(3) 1 calc GR . P F 2
H74F H 0.760953 0.090386 0.968735 0.157 Uiso 0.379(3) 1 calc GR . P F 2
S17 S 0.45741(15) 0.82555(8) 0.29148(7) 0.0851(5) Uani 1 1 d . . . . .
S18 S 0.67385(14) 0.85872(6) 0.37115(8) 0.0809(4) Uani 1 1 d . . . . .
S19 S 0.4976(2) 0.92719(9) 0.19973(8) 0.1020(8) Uani 0.899(4) 1 d D . P H 1
S19A S 0.5553(15) 0.9607(8) 0.2270(8) 0.1020(8) Uani 0.101(4) 1 d D . P H 2
S20 S 0.7331(3) 0.96355(11) 0.28159(14) 0.0757(7) Uani 0.683(4) 1 d . . P H 1
S20A S 0.7859(7) 0.9748(3) 0.3107(4) 0.0757(7) Uani 0.317(4) 1 d . . P H 2
S21 S 0.95363(9) 0.25024(6) 1.11017(7) 0.0637(3) Uani 1 1 d . . . . .
S22 S 0.81622(10) 0.26320(6) 1.20979(6) 0.0617(3) Uani 1 1 d . . . . .
S23 S 1.04820(12) 0.13096(9) 1.16160(11) 0.0971(5) Uani 1 1 d . . . . .
S24 S 0.89589(13) 0.14698(8) 1.27541(9) 0.0871(4) Uani 1 1 d . . . . .
O3 O 0.5515(2) 0.53674(16) 0.75522(14) 0.0533(7) Uani 1 1 d . . . . .
C75 C 0.6466(3) 0.5558(2) 0.75862(18) 0.0444(8) Uani 1 1 d . . . . .
C76 C 0.6994(3) 0.5975(2) 0.71438(18) 0.0423(8) Uani 1 1 d . . . . .
C77 C 0.6533(3) 0.62400(19) 0.66156(18) 0.0418(7) Uani 1 1 d . . . . .
H77 H 0.577844 0.616525 0.648954 0.050 Uiso 1 1 calc R . . . .
C78 C 0.7175(3) 0.66239(19) 0.62581(19) 0.0432(8) Uani 1 1 d . . . . .
C79 C 0.8290(3) 0.6727(2) 0.6484(2) 0.0488(9) Uani 1 1 d . . . . .
H79 H 0.874226 0.699371 0.625870 0.059 Uiso 1 1 calc R . . . .
C80 C 0.8754(3) 0.6456(2) 0.7020(2) 0.0490(9) Uani 1 1 d . . . . .
H80 H 0.950665 0.653977 0.715882 0.059 Uiso 1 1 calc R . . . .
C81 C 0.8104(3) 0.6060(2) 0.73519(19) 0.0440(8) Uani 1 1 d . . . . .
C82 C 0.8327(3) 0.5681(2) 0.79094(19) 0.0449(8) Uani 1 1 d . . . . .
C83 C 0.9263(3) 0.5555(2) 0.8273(2) 0.0521(9) Uani 1 1 d . . . . .
H83 H 0.993773 0.574437 0.818807 0.062 Uiso 1 1 calc R . . . .
C84 C 0.9195(3) 0.5146(2) 0.8765(2) 0.0542(10) Uani 1 1 d . . . . .
H84 H 0.983707 0.505427 0.900569 0.065 Uiso 1 1 calc R . . . .
C85 C 0.8222(3) 0.4864(2) 0.89207(19) 0.0469(8) Uani 1 1 d . . . . .
C86 C 0.7284(3) 0.5007(2) 0.85581(18) 0.0450(8) Uani 1 1 d . . . . .
H86 H 0.660874 0.484028 0.865735 0.054 Uiso 1 1 calc R . . . .
C87 C 0.7350(3) 0.5392(2) 0.80581(18) 0.0439(8) Uani 1 1 d . . . . .
C88 C 0.6686(3) 0.68968(19) 0.56805(19) 0.0429(8) Uani 1 1 d . . . . .
C89 C 0.5671(3) 0.65916(19) 0.53304(18) 0.0430(8) Uani 1 1 d . . . . .
H89 H 0.530192 0.619274 0.546170 0.052 Uiso 1 1 calc R . . . .
C90 C 0.5186(3) 0.6851(2) 0.47978(19) 0.0467(8) Uani 1 1 d . . . . .
H90 H 0.448615 0.663217 0.458116 0.056 Uiso 1 1 calc R . . . .
C91 C 0.5688(3) 0.7425(2) 0.4567(2) 0.0505(9) Uani 1 1 d . . . . .
C92 C 0.6713(4) 0.7726(2) 0.4917(2) 0.0598(11) Uani 1 1 d . . . . .
H92 H 0.708805 0.811928 0.478047 0.072 Uiso 1 1 calc R . . . .
C93 C 0.7195(3) 0.7475(2) 0.5451(2) 0.0561(10) Uani 1 1 d . . . . .
H93 H 0.789177 0.769713 0.567052 0.067 Uiso 1 1 calc R . . . .
C94 C 0.5116(4) 0.7648(2) 0.3994(2) 0.0570(10) Uani 1 1 d . . . . .
H94 H 0.438817 0.743268 0.386370 0.068 Uiso 1 1 calc R . . . .
C95 C 0.5451(5) 0.8111(2) 0.3617(2) 0.0685(13) Uani 1 1 d . . . . .
C96 C 0.5432(8) 0.8900(3) 0.2695(3) 0.094(2) Uani 1 1 d D . . . .
C97 C 0.6416(7) 0.9058(3) 0.3044(3) 0.095(2) Uani 1 1 d . . . . .
C98 C 0.4131(8) 0.9828(4) 0.2339(4) 0.124(3) Uani 1 1 d D . . . .
H98A H 0.382451 1.008254 0.200191 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98B H 0.454774 1.017074 0.272072 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98C H 0.355625 0.953702 0.248126 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98D H 0.420081 1.023374 0.269958 0.185 Uiso 0.101(4) 1 d R . P H 2
H98E H 0.368581 0.941764 0.243408 0.185 Uiso 0.101(4) 1 d R . P H 2
H98F H 0.379941 0.994843 0.192148 0.185 Uiso 0.101(4) 1 d R . P H 2
C99 C 0.8322(8) 0.9817(5) 0.3532(5) 0.092(3) Uani 0.683(4) 1 d . . P H 1
H99A H 0.894833 1.012103 0.345560 0.138 Uiso 0.683(4) 1 calc GR . P H 1
H99B H 0.852503 0.937105 0.363623 0.138 Uiso 0.683(4) 1 calc GR . P H 1
H99C H 0.804752 1.006056 0.390392 0.138 Uiso 0.683(4) 1 calc GR . P H 1
C99A C 0.8977(14) 0.9317(9) 0.3316(9) 0.076(4) Uani 0.317(4) 1 d . . P H 2
H99D H 0.896027 0.891078 0.296407 0.113 Uiso 0.317(4) 1 calc GR . P H 2
H99E H 0.894406 0.915094 0.373553 0.113 Uiso 0.317(4) 1 calc GR . P H 2
H99F H 0.963845 0.965239 0.336160 0.113 Uiso 0.317(4) 1 calc GR . P H 2
C100 C 0.8172(3) 0.4452(2) 0.94594(19) 0.0485(9) Uani 1 1 d . . . . .
C101 C 0.8947(3) 0.4046(2) 0.9650(2) 0.0543(10) Uani 1 1 d . . . . .
H101 H 0.952470 0.402244 0.941751 0.065 Uiso 1 1 calc R . . . .
C102 C 0.8898(3) 0.3675(2) 1.0167(2) 0.0548(10) Uani 1 1 d . . . . .
H102 H 0.944705 0.341129 1.028635 0.066 Uiso 1 1 calc R . . . .
C103 C 0.8055(3) 0.3684(2) 1.0518(2) 0.0498(9) Uani 1 1 d . . . . .
C104 C 0.7260(3) 0.4071(2) 1.03081(19) 0.0475(8) Uani 1 1 d . . . . .
H104 H 0.666659 0.407831 1.052813 0.057 Uiso 1 1 calc R . . . .
C105 C 0.7305(3) 0.4440(2) 0.97988(19) 0.0486(9) Uani 1 1 d . . . . .
H105 H 0.674400 0.469096 0.967220 0.058 Uiso 1 1 calc R . . . .
C106 C 0.7949(3) 0.3356(2) 1.1091(2) 0.0512(9) Uani 1 1 d . . . . .
H106 H 0.739793 0.349355 1.131389 0.061 Uiso 1 1 calc R . . . .
C107 C 0.8487(3) 0.2894(2) 1.1365(2) 0.0540(10) Uani 1 1 d . . . . .
C108 C 0.9577(4) 0.1907(3) 1.1665(3) 0.0705(13) Uani 1 1 d . . . . .
C109 C 0.8944(4) 0.1972(3) 1.2121(3) 0.0674(12) Uani 1 1 d . . . . .
C110 C 0.9962(11) 0.0795(7) 1.0679(7) 0.068(5) Uani 0.399(15) 1 d . . P I 1
H11D H 0.925496 0.051388 1.064354 0.102 Uiso 0.399(15) 1 calc GR . P I 1
H11E H 1.046074 0.047900 1.055422 0.102 Uiso 0.399(15) 1 calc GR . P I 1
H11F H 0.991612 0.113983 1.038064 0.102 Uiso 0.399(15) 1 calc GR . P I 1
C1A C 0.9610(10) 0.0616(8) 1.1212(9) 0.128(6) Uani 0.601(15) 1 d . . P I 2
H11A H 0.911392 0.047468 1.149857 0.193 Uiso 0.601(15) 1 calc GR . P I 2
H11B H 0.998493 0.022258 1.108251 0.193 Uiso 0.601(15) 1 calc GR . P I 2
H11C H 0.921244 0.073836 1.081424 0.193 Uiso 0.601(15) 1 calc GR . P I 2
C111 C 0.7741(5) 0.1615(3) 1.3053(3) 0.0746(14) Uani 1 1 d . . . . .
H11G H 0.713063 0.145872 1.268754 0.112 Uiso 1 1 calc GR . . . .
H11H H 0.778299 0.212136 1.322667 0.112 Uiso 1 1 calc GR . . . .
H11I H 0.765220 0.134311 1.340708 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.764(4) . ?
S1 C22 1.739(5) . ?
S2 C21 1.760(4) . ?
S2 C23 1.775(5) . ?
S3 C22 1.755(5) . ?
S3 C24 1.788(6) . ?
S4 C23 1.736(5) . ?
S4 C25 1.749(9) . ?
S4A C23 1.839(7) . ?
S4A C25A 1.688(18) . ?
S5 C33 1.747(4) . ?
S5 C34 1.756(5) . ?
S6 C33 1.766(4) . ?
S6 C35 1.727(5) . ?
S7 C34 1.974(9) . ?
S7 C36A 1.79(4) . ?
S7A C34 1.759(6) . ?
S7A C36 1.679(14) . ?
S8 C35 1.761(5) . ?
S8 C37 1.745(6) . ?
S8A C35 1.813(7) . ?
S8A C37 2.055(8) . ?
O1 C1 1.217(4) . ?
C1 C2 1.494(5) . ?
C1 C13 1.492(5) . ?
C2 C3 1.368(5) . ?
C2 C7 1.413(5) . ?
C3 C4 1.407(5) . ?
C4 C5 1.401(5) . ?
C4 C14 1.481(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.479(5) . ?
C8 C9 1.382(5) . ?
C8 C13 1.405(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.407(5) . ?
C11 C26 1.475(5) . ?
C12 C13 1.369(5) . ?
C14 C15 1.395(6) . ?
C14 C19 1.399(5) . ?
C15 C16 1.370(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.395(6) . ?
C17 C20 1.454(5) . ?
C18 C19 1.384(6) . ?
C20 C21 1.337(6) . ?
C22 C23 1.325(7) . ?
C26 C27 1.399(5) . ?
C26 C31 1.403(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.405(5) . ?
C29 C32 1.447(5) . ?
C30 C31 1.369(5) . ?
C32 C33 1.349(6) . ?
C34 C35 1.345(7) . ?
S9 C58 1.786(5) . ?
S9 C59 1.738(6) . ?
S9A C58 1.693(14) . ?
S9A C59 1.659(15) . ?
S10 C58 1.756(5) . ?
S10 C60 1.774(6) . ?
S11 C59 1.771(6) . ?
S11 C61 1.789(10) . ?
S11A C59 1.804(14) . ?
S11A C61 1.848(19) . ?
S12 C60 1.705(6) . ?
S12 C62 1.802(12) . ?
S12A C60 1.939(8) . ?
S12A C62A 1.709(15) . ?
S13 C70 1.752(5) . ?
S13 C71 1.721(6) . ?
S14 C70 1.741(5) . ?
S14 C72 1.770(5) . ?
S14A C70 1.920(7) . ?
S14A C72 1.621(7) . ?
S15 C71 1.768(6) . ?
S15 C73 1.785(11) . ?
S15A C71 1.964(7) . ?
S15A C73A 1.771(15) . ?
S16 C72 1.696(5) . ?
S16 C74 1.939(7) . ?
S16A C72 1.959(6) . ?
S16A C74 1.683(7) . ?
O2 C38 1.213(4) . ?
C38 C39 1.493(4) . ?
C38 C50 1.488(5) . ?
C39 C40 1.374(5) . ?
C39 C44 1.398(5) . ?
C40 C41 1.409(5) . ?
C41 C42 1.404(5) . ?
C41 C51 1.478(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.387(5) . ?
C44 C45 1.476(5) . ?
C45 C46 1.391(5) . ?
C45 C50 1.409(5) . ?
C46 C47 1.390(5) . ?
C47 C48 1.399(5) . ?
C48 C49 1.398(5) . ?
C48 C63 1.484(5) . ?
C49 C50 1.375(5) . ?
C51 C52 1.400(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.377(5) . ?
C53 C54 1.397(5) . ?
C54 C55 1.399(6) . ?
C54 C57 1.457(5) . ?
C55 C56 1.378(5) . ?
C57 C58 1.344(6) . ?
C59 C60 1.328(10) . ?
C63 C64 1.393(5) . ?
C63 C68 1.397(5) . ?
C64 C65 1.388(5) . ?
C65 C66 1.400(5) . ?
C66 C67 1.404(5) . ?
C66 C69 1.445(6) . ?
C67 C68 1.372(5) . ?
C69 C70 1.344(6) . ?
C71 C72 1.343(8) . ?
S17 C95 1.781(6) . ?
S17 C96 1.716(7) . ?
S18 C95 1.748(6) . ?
S18 C97 1.799(7) . ?
S19 C96 1.770(6) . ?
S19 C98 1.778(8) . ?
S19A C96 1.742(12) . ?
S19A C97 2.288(16) . ?
S19A C98 1.956(18) . ?
S20 C97 1.687(6) . ?
S20 C99 1.754(11) . ?
S20A C97 2.108(10) . ?
S20A C99A 1.786(19) . ?
S21 C107 1.754(5) . ?
S21 C108 1.764(5) . ?
S22 C107 1.769(5) . ?
S22 C109 1.732(5) . ?
S23 C108 1.752(5) . ?
S23 C110 2.006(13) . ?
S23 C1A 1.644(15) . ?
S24 C109 1.752(5) . ?
S24 C111 1.814(6) . ?
O3 C75 1.217(4) . ?
C75 C76 1.494(5) . ?
C75 C87 1.485(5) . ?
C76 C77 1.368(5) . ?
C76 C81 1.405(5) . ?
C77 C78 1.409(5) . ?
C78 C79 1.413(5) . ?
C78 C88 1.471(5) . ?
C79 C80 1.389(6) . ?
C80 C81 1.390(5) . ?
C81 C82 1.476(5) . ?
C82 C83 1.389(5) . ?
C82 C87 1.406(5) . ?
C83 C84 1.390(6) . ?
C84 C85 1.403(6) . ?
C85 C86 1.404(5) . ?
C85 C100 1.476(6) . ?
C86 C87 1.374(5) . ?
C88 C89 1.392(5) . ?
C88 C93 1.404(5) . ?
C89 C90 1.381(5) . ?
C90 C91 1.395(5) . ?
C91 C92 1.402(7) . ?
C91 C94 1.453(6) . ?
C92 C93 1.372(6) . ?
C94 C95 1.350(6) . ?
C96 C97 1.326(10) . ?
C100 C101 1.398(5) . ?
C100 C105 1.409(6) . ?
C101 C102 1.386(6) . ?
C102 C103 1.398(6) . ?
C103 C104 1.403(5) . ?
C103 C106 1.450(6) . ?
C104 C105 1.369(6) . ?
C106 C107 1.344(6) . ?
C108 C109 1.344(8) . ?

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
C22 S1 C21 96.6(2) . . ?
C21 S2 C23 95.0(2) . . ?
C22 S3 C24 100.5(2) . . ?
C23 S4 C25 100.4(4) . . ?
C25A S4A C23 109.2(6) . . ?
C33 S5 C34 95.7(2) . . ?
C35 S6 C33 96.3(2) . . ?
C36A S7 C34 84.9(12) . . ?
C36 S7A C34 95.5(5) . . ?
C37 S8 C35 103.4(3) . . ?
C35 S8A C37 90.5(3) . . ?
O1 C1 C2 127.2(3) . . ?
O1 C1 C13 127.5(3) . . ?
C13 C1 C2 105.2(3) . . ?
C3 C2 C1 128.9(3) . . ?
C3 C2 C7 122.2(3) . . ?
C7 C2 C1 108.8(3) . . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C14 119.8(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C14 122.4(3) . . ?
C6 C5 C4 122.5(4) . . ?
C7 C6 C5 119.0(3) . . ?
C2 C7 C8 108.3(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 132.9(3) . . ?
C9 C8 C7 132.9(3) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 C7 108.6(3) . . ?
C10 C9 C8 119.1(3) . . ?
C9 C10 C11 122.9(3) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C26 122.1(3) . . ?
C12 C11 C26 120.4(3) . . ?
C13 C12 C11 119.3(3) . . ?
C8 C13 C1 109.1(3) . . ?
C12 C13 C1 128.2(3) . . ?
C12 C13 C8 122.7(3) . . ?
C15 C14 C4 120.8(3) . . ?
C15 C14 C19 116.8(4) . . ?
C19 C14 C4 122.4(3) . . ?
C16 C15 C14 121.7(4) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 C20 117.3(4) . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C20 125.7(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C14 121.7(4) . . ?
C21 C20 C17 130.4(4) . . ?
S2 C21 S1 112.6(2) . . ?
C20 C21 S1 120.2(3) . . ?
C20 C21 S2 127.2(3) . . ?
S1 C22 S3 117.6(3) . . ?
C23 C22 S1 116.6(4) . . ?
C23 C22 S3 125.6(4) . . ?
S2 C23 S4A 108.4(4) . . ?
S4 C23 S2 122.0(4) . . ?
C22 C23 S2 117.9(3) . . ?
C22 C23 S4 118.9(4) . . ?
C22 C23 S4A 133.3(4) . . ?
C27 C26 C11 122.8(3) . . ?
C27 C26 C31 116.7(3) . . ?
C31 C26 C11 120.5(3) . . ?
C28 C27 C26 122.0(4) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C30 116.5(3) . . ?
C28 C29 C32 127.2(4) . . ?
C30 C29 C32 116.3(4) . . ?
C31 C30 C29 122.5(4) . . ?
C30 C31 C26 121.3(3) . . ?
C33 C32 C29 130.6(4) . . ?
S5 C33 S6 113.3(2) . . ?
C32 C33 S5 128.8(3) . . ?
C32 C33 S6 117.9(3) . . ?
S5 C34 S7 108.1(4) . . ?
S5 C34 S7A 118.9(3) . . ?
C35 C34 S5 117.2(4) . . ?
C35 C34 S7 124.6(5) . . ?
C35 C34 S7A 123.0(4) . . ?
S6 C35 S8 119.2(3) . . ?
S6 C35 S8A 118.8(4) . . ?
C34 C35 S6 117.1(4) . . ?
C34 C35 S8 123.6(4) . . ?
C34 C35 S8A 118.8(5) . . ?
C59 S9 C58 96.2(3) . . ?
C59 S9A C58 103.0(9) . . ?
C58 S10 C60 95.7(3) . . ?
C59 S11 C61 101.5(4) . . ?
C59 S11A C61 98.0(7) . . ?
C60 S12 C62 94.2(4) . . ?
C62A S12A C60 112.2(4) . . ?
C71 S13 C70 95.7(2) . . ?
C70 S14 C72 95.3(3) . . ?
C72 S14A C70 93.9(3) . . ?
C71 S15 C73 94.2(5) . . ?
C73A S15A C71 99.1(6) . . ?
C72 S16 C74 98.6(3) . . ?
C74 S16A C72 98.2(3) . . ?
O2 C38 C39 127.9(3) . . ?
O2 C38 C50 127.0(3) . . ?
C50 C38 C39 105.1(3) . . ?
C40 C39 C38 128.5(3) . . ?
C40 C39 C44 122.3(3) . . ?
C44 C39 C38 109.1(3) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C51 120.2(3) . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 C51 122.8(3) . . ?
C43 C42 C41 122.7(3) . . ?
C44 C43 C42 119.3(3) . . ?
C39 C44 C45 108.5(3) . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C45 133.0(3) . . ?
C46 C45 C44 133.1(3) . . ?
C46 C45 C50 118.3(3) . . ?
C50 C45 C44 108.5(3) . . ?
C47 C46 C45 119.1(3) . . ?
C46 C47 C48 122.6(3) . . ?
C47 C48 C63 121.9(3) . . ?
C49 C48 C47 118.0(3) . . ?
C49 C48 C63 120.1(3) . . ?
C50 C49 C48 119.6(3) . . ?
C45 C50 C38 108.8(3) . . ?
C49 C50 C38 128.9(3) . . ?
C49 C50 C45 122.3(3) . . ?
C52 C51 C41 121.0(3) . . ?
C52 C51 C56 116.2(3) . . ?
C56 C51 C41 122.8(3) . . ?
C53 C52 C51 121.8(3) . . ?
C52 C53 C54 122.2(4) . . ?
C53 C54 C55 116.0(3) . . ?
C53 C54 C57 118.0(4) . . ?
C55 C54 C57 126.0(3) . . ?
C56 C55 C54 122.0(3) . . ?
C55 C56 C51 121.7(4) . . ?
C58 C57 C54 129.7(4) . . ?
S9A C58 S10 98.7(7) . . ?
S10 C58 S9 113.0(2) . . ?
C57 C58 S9 120.0(4) . . ?
C57 C58 S9A 128.9(7) . . ?
C57 C58 S10 127.0(4) . . ?
S9 C59 S11 117.6(4) . . ?
S9A C59 S11A 118.5(10) . . ?
C60 C59 S9 117.6(4) . . ?
C60 C59 S9A 101.7(8) . . ?
C60 C59 S11 124.7(5) . . ?
C60 C59 S11A 100.3(6) . . ?
S10 C60 S12A 110.1(5) . . ?
S12 C60 S10 120.2(4) . . ?
C59 C60 S10 117.5(4) . . ?
C59 C60 S12 120.9(5) . . ?
C59 C60 S12A 130.0(4) . . ?
C64 C63 C48 122.1(3) . . ?
C64 C63 C68 117.7(3) . . ?
C68 C63 C48 120.2(3) . . ?
C65 C64 C63 121.8(3) . . ?
C64 C65 C66 120.3(4) . . ?
C65 C66 C67 117.5(4) . . ?
C65 C66 C69 126.0(4) . . ?
C67 C66 C69 116.5(4) . . ?
C68 C67 C66 121.8(4) . . ?
C67 C68 C63 120.9(3) . . ?
C70 C69 C66 131.3(4) . . ?
S13 C70 S14A 107.9(3) . . ?
S14 C70 S13 113.7(3) . . ?
C69 C70 S13 129.5(4) . . ?
C69 C70 S14 116.5(4) . . ?
C69 C70 S14A 120.6(4) . . ?
S13 C71 S15 111.7(3) . . ?
S13 C71 S15A 118.4(3) . . ?
C72 C71 S13 118.3(4) . . ?
C72 C71 S15 128.1(4) . . ?
C72 C71 S15A 113.3(5) . . ?
S14A C72 S16A 115.0(3) . . ?
S16 C72 S14 121.6(3) . . ?
C71 C72 S14 115.4(4) . . ?
C71 C72 S14A 118.3(5) . . ?
C71 C72 S16 122.6(4) . . ?
C71 C72 S16A 126.7(4) . . ?
C96 S17 C95 97.4(3) . . ?
C95 S18 C97 95.0(3) . . ?
C96 S19 C98 100.2(3) . . ?
C96 S19A C97 35.2(4) . . ?
C96 S19A C98 94.6(7) . . ?
C98 S19A C97 119.8(6) . . ?
C97 S20 C99 100.2(4) . . ?
C99A S20A C97 110.8(6) . . ?
C107 S21 C108 95.8(2) . . ?
C109 S22 C107 96.8(2) . . ?
C108 S23 C110 99.8(4) . . ?
C1A S23 C108 96.5(5) . . ?
C109 S24 C111 102.1(2) . . ?
O3 C75 C76 127.6(3) . . ?
O3 C75 C87 126.8(3) . . ?
C87 C75 C76 105.5(3) . . ?
C77 C76 C75 128.7(3) . . ?
C77 C76 C81 122.8(3) . . ?
C81 C76 C75 108.5(3) . . ?
C76 C77 C78 120.2(3) . . ?
C77 C78 C79 116.7(4) . . ?
C77 C78 C88 120.4(3) . . ?
C79 C78 C88 122.9(3) . . ?
C80 C79 C78 122.9(4) . . ?
C79 C80 C81 119.3(3) . . ?
C76 C81 C82 108.7(3) . . ?
C80 C81 C76 118.1(4) . . ?
C80 C81 C82 133.2(3) . . ?
C83 C82 C81 133.3(4) . . ?
C83 C82 C87 118.3(4) . . ?
C87 C82 C81 108.4(3) . . ?
C82 C83 C84 118.9(4) . . ?
C83 C84 C85 123.0(4) . . ?
C84 C85 C86 117.5(4) . . ?
C84 C85 C100 122.1(3) . . ?
C86 C85 C100 120.5(4) . . ?
C87 C86 C85 119.4(4) . . ?
C82 C87 C75 108.9(3) . . ?
C86 C87 C75 128.3(3) . . ?
C86 C87 C82 122.8(3) . . ?
C89 C88 C78 121.0(3) . . ?
C89 C88 C93 116.0(4) . . ?
C93 C88 C78 122.9(4) . . ?
C90 C89 C88 121.9(3) . . ?
C89 C90 C91 122.3(4) . . ?
C90 C91 C92 115.5(4) . . ?
C90 C91 C94 118.0(4) . . ?
C92 C91 C94 126.5(4) . . ?
C93 C92 C91 122.4(4) . . ?
C92 C93 C88 121.8(4) . . ?
C95 C94 C91 130.5(5) . . ?
S18 C95 S17 112.7(2) . . ?
C94 C95 S17 120.6(5) . . ?
C94 C95 S18 126.6(4) . . ?
S17 C96 S19 118.4(5) . . ?
S17 C96 S19A 146.2(9) . . ?
C97 C96 S17 117.0(4) . . ?
C97 C96 S19 124.5(5) . . ?
C97 C96 S19A 95.5(8) . . ?
S18 C97 S19A 164.3(6) . . ?
S18 C97 S20A 102.1(5) . . ?
S20 C97 S18 122.7(6) . . ?
S20A C97 S19A 91.3(5) . . ?
C96 C97 S18 117.6(5) . . ?
C96 C97 S19A 49.3(6) . . ?
C96 C97 S20 119.6(5) . . ?
C96 C97 S20A 140.3(5) . . ?
C101 C100 C85 122.9(4) . . ?
C101 C100 C105 116.6(4) . . ?
C105 C100 C85 120.5(3) . . ?
C102 C101 C100 122.0(4) . . ?
C101 C102 C103 121.1(4) . . ?
C102 C103 C104 116.5(4) . . ?
C102 C103 C106 126.3(4) . . ?
C104 C103 C106 117.1(4) . . ?
C105 C104 C103 122.6(4) . . ?
C104 C105 C100 121.1(4) . . ?
C107 C106 C103 131.8(4) . . ?
S21 C107 S22 112.5(2) . . ?
C106 C107 S21 128.4(4) . . ?
C106 C107 S22 119.1(4) . . ?
S23 C108 S21 117.8(3) . . ?
C109 C108 S21 117.2(4) . . ?
C109 C108 S23 124.9(4) . . ?
S22 C109 S24 120.0(3) . . ?
C108 C109 S22 116.7(4) . . ?
C108 C109 S24 123.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# 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_9floc10
_database_code_depnum_ccdc_archive 'CCDC 1984585'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;MEMORIAL UNIVERSITY
Canada
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 S4'
_chemical_formula_sum            'C36 H50 S4'
_chemical_formula_weight         611.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H50S4
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.32000(10)
_cell_length_b                   10.2529(2)
_cell_length_c                   35.0079(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.2020(10)
_cell_angle_gamma                90
_cell_volume                     3342.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1920
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            56658
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.518
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  25.00   0.50    2.24    --  -47.95  37.00 -60.00  118
  2  ω    -16.00  28.00   0.50    2.24    --  -47.95  19.00-150.00   88
  3  ω    -43.00 -14.00   0.50   11.00    --  -86.25  45.00  30.00   58
  4  ω    -81.00   2.00   0.50    2.24    --  -47.95 106.00-171.00  166
  5  ω     19.00  85.00   0.50    2.24    --   47.95-106.00  88.00  132
  6  ω     35.00 107.00   0.50   11.00    --  107.75-106.00  88.00  144
  7  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 120.00   88
  8  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00 120.00  142
  9  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00  90.00  142
 10  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00  90.00   88
 11  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 150.00   88
 12  ω     35.00 131.00   0.50    8.00    --  107.75 -77.00  90.00  192
 13  ω     95.00 178.00   0.50    8.00    --  107.75  30.00 -90.00  166
 14  ω    105.00 178.00   0.50    8.00    --  107.75 106.00-171.00  146
 15  ω     95.00 178.00   0.50    8.00    --  107.75  45.00-120.00  166
 16  ω     95.00 178.00   0.50    8.00    --  107.75  45.00   0.00  166
 17  ω     95.00 178.00   0.50    8.00    --  107.75  45.00  90.00  166
 18  ω     95.00 178.00   0.50    8.00    --  107.75  45.00 150.00  166
 19  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00-120.00   88
 20  ω     35.00 106.00   0.50    8.00    --  107.75 -94.00-150.00  142
 21  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00-150.00   88
 22  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 -90.00   88
 23  ω     35.00  79.00   0.50    8.00    --  107.75 -61.00 -30.00   88
 24  ω    -81.00 -13.00   0.50    8.00    --  -86.25 106.00-171.00  136
 25  ω   -120.00 -25.00   0.50    2.00    --  -47.95 -77.00-180.00  190
 26  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00-120.00   94
 27  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00 -60.00   94
 28  ω   -159.00 -83.00   0.50    8.00    --  -86.25-106.00  88.00  152
 29  ω   -120.00 -73.00   0.50    2.00    --  -47.95-125.00 150.00   94
 30  ω     82.00 108.00   0.50    8.00    --  107.75-109.00-176.00   52
 31  ω    -13.00  27.00   0.50    2.00    --  -47.82  19.00  60.00   80
 32  ω     -6.00  20.00   0.50    2.00    --  -47.82  19.00 150.00   52
 33  ω     64.00  91.00   0.50    2.00    --   47.82-125.00   0.00   54
 34  ω     40.00  71.00   0.50    2.00    --   47.82-125.00-180.00   62
 35  ω    -63.00 -23.00   0.50    8.00    --  -86.25  61.00 -90.00   80
 36  ω    107.00 176.00   0.50    8.00    --  107.75  45.00 -30.00  138
 37  ω     81.00 107.00   0.50    8.00    --  107.75-102.00-118.10   52
 38  ω     59.00 104.00   0.50    8.00    --  107.75 -94.00 -90.00   90
 39  ω     40.00  66.00   0.50    8.00    --  107.75-102.00-118.10   52
 40  ω     85.00 112.00   0.50    8.00    --  107.75-125.00  90.00   54
 41  ω     36.00  61.00   0.50    8.00    --  107.75-125.00-180.00   50
 42  ω    120.00 163.00   0.50    8.00    --  107.75  45.00-180.00   86
 43  ω     80.00 106.00   0.50    8.00    --  107.75 -94.00   0.00   52
 44  ω     43.00  73.00   0.50    8.00    --  107.75-125.00  90.00   60
 45  ω     97.00 139.00   0.50    8.00    --  107.75  15.00 -30.00   84
 46  ω     51.00 106.00   0.50    8.00    --  107.75 -99.00 -41.89  110
 47  ω     40.00  84.00   0.50    8.00    --  107.75 -94.00  30.00   88
 48  ω    131.00 164.00   0.50    8.00    --  107.75 125.00  30.00   66
 49  ω     81.00 107.00   0.50    8.00    --  107.75-102.00 118.03   52
 50  ω     82.00 112.00   0.50    8.00    --  107.75-125.00 -90.00   60
 51  ω    106.00 131.00   0.50    8.00    --  107.75  61.00-180.00   50
 52  ω    143.00 169.00   0.50    8.00    --  107.75  61.00-180.00   52
 53  ω     36.00  75.00   0.50    8.00    --  107.75 -94.00   0.00   78
 54  ω     35.00  60.00   0.50    8.00    --  107.75 -61.00   0.00   50
 55  ω     57.00 106.00   0.50    8.00    --  107.75 -94.00 -30.00   98
 56  ω    -66.00 -41.00   0.50    2.00    --  -47.82 109.00 -80.00   50
 57  ω     61.00  87.00   0.50    8.00    --  107.75 -94.00-120.00   52
 58  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00 -60.00  188
 59  ω   -119.00 -33.00   0.50    2.00    --  -47.82 -57.00  90.00  172
 60  ω   -119.00 -34.00   0.50    2.00    --  -47.82 -50.00-155.73  170
 61  ω   -119.00 -33.00   0.50    2.00    --  -47.82 -57.00 -30.00  172
 62  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00-120.00  188
 63  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00   0.00  188
 64  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00  90.00  188
 65  ω   -121.00 -47.00   0.50    2.00    --  -47.82 -37.00-150.00  148
 66  ω   -119.00 -25.00   0.50    2.00    --  -47.82 -77.00  60.00  188
 67  ω     30.00  55.00   0.50    2.00    --   47.82-109.00-176.00   50
 68  ω     30.00  55.00   0.50    2.00    --   47.82-109.00-176.00   50
 69  ω    -72.00 -47.00   0.50    8.00    --  -86.25 109.00 -80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564076000
_diffrn_orient_matrix_UB_12      -0.1115739000
_diffrn_orient_matrix_UB_13      0.0259443000
_diffrn_orient_matrix_UB_21      0.0077335000
_diffrn_orient_matrix_UB_22      0.0940805000
_diffrn_orient_matrix_UB_23      0.0343432000
_diffrn_orient_matrix_UB_31      -0.1552341000
_diffrn_orient_matrix_UB_32      -0.0359701000
_diffrn_orient_matrix_UB_33      0.0093336000
_diffrn_oxdiff_digest_frames     
;
01c80f1d8cba99039968c412e1943485b50733273ae
;
_diffrn_oxdiff_digest_hkl        
;
01660dd7f9f0c4892459417f6274ff44d8bf38
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5664
_reflns_number_total             6956
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.058
_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)+(0.1297P)²+0.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1868
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C)
;
_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 0.87699(6) 0.11027(6) 0.82812(2) 0.03015(17) Uani 1 1 d . . . . .
S2 S 0.59331(6) 0.10076(6) 0.79018(2) 0.03063(18) Uani 1 1 d . . . . .
S3 S 0.67665(7) -0.09787(6) 0.73230(2) 0.03317(18) Uani 1 1 d . . . . .
S4 S 1.00477(6) -0.08693(6) 0.77607(2) 0.03162(18) Uani 1 1 d . . . . .
C1 C 0.7261(2) 0.0053(2) 0.77033(6) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.8575(2) 0.0086(2) 0.78801(6) 0.0294(5) Uani 1 1 d . . . . .
C3 C 0.7019(2) 0.1727(2) 0.82656(6) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.6532(2) 0.2646(2) 0.85112(7) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.7358(3) 0.3301(2) 0.88206(7) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.8783(3) 0.3188(3) 0.89598(7) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.941190 0.257975 0.884841 0.040 Uiso 1 1 calc R . . . .
C7 C 0.9270(3) 0.3971(3) 0.92615(7) 0.0349(6) Uani 1 1 d . . . . .
H7 H 1.023934 0.390004 0.935293 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8358(3) 0.4859(3) 0.94328(7) 0.0368(6) Uani 1 1 d . . . . .
H8 H 0.870842 0.538078 0.964043 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6943(3) 0.4982(3) 0.93002(7) 0.0360(6) Uani 1 1 d . . . . .
H9 H 0.632003 0.558703 0.941501 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6451(3) 0.4209(3) 0.89982(7) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.5036(3) 0.4146(2) 0.88024(7) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.3785(3) 0.4849(3) 0.88676(7) 0.0361(6) Uani 1 1 d . . . . .
H12 H 0.376983 0.548578 0.906460 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2569(3) 0.4602(3) 0.86407(8) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.171257 0.507684 0.868128 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2586(3) 0.3664(3) 0.83527(8) 0.0394(6) Uani 1 1 d . . . . .
H14 H 0.173770 0.349839 0.820125 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3836(3) 0.2963(3) 0.82841(7) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.384288 0.233119 0.808567 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5069(3) 0.3199(2) 0.85090(7) 0.0312(5) Uani 1 1 d . . . . .
C17 C 0.5940(3) 0.0137(3) 0.69733(7) 0.0335(5) Uani 1 1 d . . . . .
H17A H 0.550609 -0.038422 0.676075 0.040 Uiso 1 1 calc R . . . .
H17B H 0.515112 0.060643 0.709594 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6943(3) 0.1141(3) 0.68062(7) 0.0320(5) Uani 1 1 d . . . . .
H18A H 0.781540 0.069792 0.671881 0.038 Uiso 1 1 calc R . . . .
H18B H 0.724238 0.177607 0.700696 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6211(2) 0.1867(3) 0.64695(7) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.587288 0.122073 0.627611 0.039 Uiso 1 1 calc R . . . .
H19B H 0.535722 0.232832 0.656138 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7175(2) 0.2850(3) 0.62791(7) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.803252 0.239247 0.618780 0.039 Uiso 1 1 calc R . . . .
H20B H 0.750594 0.350400 0.647091 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6422(3) 0.3552(3) 0.59421(7) 0.0342(5) Uani 1 1 d . . . . .
H21A H 0.610919 0.289548 0.574887 0.041 Uiso 1 1 calc R . . . .
H21B H 0.555101 0.398751 0.603319 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7355(3) 0.4564(3) 0.57517(7) 0.0349(5) Uani 1 1 d . . . . .
H22A H 0.766575 0.522426 0.594391 0.042 Uiso 1 1 calc R . . . .
H22B H 0.822549 0.413106 0.565961 0.042 Uiso 1 1 calc R . . . .
C23 C 0.6582(3) 0.5248(3) 0.54170(7) 0.0359(6) Uani 1 1 d . . . . .
H23A H 0.571081 0.567641 0.551089 0.043 Uiso 1 1 calc R . . . .
H23B H 0.626509 0.458211 0.522725 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7475(3) 0.6267(3) 0.52167(7) 0.0359(6) Uani 1 1 d . . . . .
H24A H 0.834803 0.584713 0.512133 0.043 Uiso 1 1 calc R . . . .
H24B H 0.778361 0.694562 0.540356 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6646(3) 0.6912(3) 0.48823(8) 0.0405(6) Uani 1 1 d . . . . .
H25A H 0.631140 0.622678 0.470072 0.049 Uiso 1 1 calc R . . . .
H25B H 0.578710 0.734877 0.498013 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7525(3) 0.7912(3) 0.46678(8) 0.0477(7) Uani 1 1 d . . . . .
H26A H 0.692409 0.830463 0.446264 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.835118 0.747976 0.455773 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.786458 0.859470 0.484530 0.072 Uiso 1 1 calc GR . . . .
C27 C 1.1254(2) 0.0394(3) 0.75922(7) 0.0334(5) Uani 1 1 d . . . . .
H27A H 1.145859 0.102544 0.780111 0.040 Uiso 1 1 calc R . . . .
H27B H 1.217450 -0.001234 0.752485 0.040 Uiso 1 1 calc R . . . .
C28 C 1.0622(3) 0.1112(2) 0.72471(7) 0.0319(5) Uani 1 1 d . . . . .
H28A H 0.972695 0.155257 0.731975 0.038 Uiso 1 1 calc R . . . .
H28B H 1.036443 0.046971 0.704484 0.038 Uiso 1 1 calc R . . . .
C29 C 1.1626(3) 0.2120(3) 0.70856(7) 0.0339(5) Uani 1 1 d . . . . .
H29A H 1.251496 0.168607 0.700629 0.041 Uiso 1 1 calc R . . . .
H29B H 1.189265 0.276620 0.728626 0.041 Uiso 1 1 calc R . . . .
C30 C 1.0917(3) 0.2819(3) 0.67434(7) 0.0338(5) Uani 1 1 d . . . . .
H30A H 1.056490 0.215626 0.655679 0.041 Uiso 1 1 calc R . . . .
H30B H 1.007284 0.330494 0.683087 0.041 Uiso 1 1 calc R . . . .
C31 C 1.1889(3) 0.3762(3) 0.65417(8) 0.0375(6) Uani 1 1 d . . . . .
H31A H 1.273042 0.328019 0.645054 0.045 Uiso 1 1 calc R . . . .
H31B H 1.224480 0.442867 0.672669 0.045 Uiso 1 1 calc R . . . .
C32 C 1.1133(3) 0.4442(3) 0.62034(7) 0.0347(5) Uani 1 1 d . . . . .
H32A H 1.077269 0.377251 0.601979 0.042 Uiso 1 1 calc R . . . .
H32B H 1.029312 0.492337 0.629544 0.042 Uiso 1 1 calc R . . . .
C33 C 1.2091(3) 0.5386(3) 0.59967(7) 0.0368(6) Uani 1 1 d . . . . .
H33A H 1.291209 0.489873 0.589607 0.044 Uiso 1 1 calc R . . . .
H33B H 1.248086 0.603620 0.618234 0.044 Uiso 1 1 calc R . . . .
C34 C 1.1319(3) 0.6100(3) 0.56683(8) 0.0366(6) Uani 1 1 d . . . . .
H34A H 1.044848 0.652284 0.576405 0.044 Uiso 1 1 calc R . . . .
H34B H 1.100718 0.545712 0.547106 0.044 Uiso 1 1 calc R . . . .
C35 C 1.2246(3) 0.7129(3) 0.54854(8) 0.0439(7) Uani 1 1 d . . . . .
H35A H 1.258621 0.775394 0.568457 0.053 Uiso 1 1 calc R . . . .
H35B H 1.309988 0.670114 0.538170 0.053 Uiso 1 1 calc R . . . .
C36 C 1.1463(4) 0.7875(4) 0.51666(9) 0.0556(8) Uani 1 1 d . . . . .
H36A H 1.117779 0.727095 0.496034 0.083 Uiso 1 1 calc GR . . . .
H36B H 1.209951 0.854519 0.506762 0.083 Uiso 1 1 calc GR . . . .
H36C H 1.060638 0.828924 0.526582 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.753(2) . ?
S1 C3 1.752(2) . ?
S2 C1 1.743(2) . ?
S2 C3 1.758(3) . ?
S3 C1 1.748(3) . ?
S3 C17 1.824(3) . ?
S4 C2 1.750(2) . ?
S4 C27 1.828(3) . ?
C1 C2 1.351(3) . ?
C3 C4 1.365(3) . ?
C4 C5 1.467(3) . ?
C4 C16 1.476(3) . ?
C5 C6 1.402(4) . ?
C5 C10 1.417(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 C11 1.464(4) . ?
C11 C12 1.397(3) . ?
C11 C16 1.415(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C3 S1 C2 97.16(12) . . ?
C1 S2 C3 97.28(11) . . ?
C1 S3 C17 102.93(12) . . ?
C2 S4 C27 100.30(12) . . ?
S2 C1 S3 118.22(14) . . ?
C2 C1 S2 116.64(19) . . ?
C2 C1 S3 124.86(19) . . ?
S4 C2 S1 117.77(14) . . ?
C1 C2 S1 116.48(18) . . ?
C1 C2 S4 125.62(19) . . ?
S1 C3 S2 112.26(13) . . ?
C4 C3 S1 124.4(2) . . ?
C4 C3 S2 123.36(18) . . ?
C3 C4 C5 127.1(2) . . ?
C3 C4 C16 126.2(2) . . ?
C5 C4 C16 106.6(2) . . ?
C6 C5 C4 133.0(2) . . ?
C6 C5 C10 118.3(2) . . ?
C10 C5 C4 108.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C5 C10 C11 107.9(2) . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 C11 130.4(2) . . ?
C12 C11 C10 130.0(2) . . ?
C12 C11 C16 120.9(2) . . ?
C16 C11 C10 109.0(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C4 107.8(2) . . ?
C15 C16 C4 132.8(2) . . ?
C15 C16 C11 119.4(2) . . ?
S3 C17 H17A 108.4 . . ?
S3 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 S3 115.59(17) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.2(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.9(2) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.9(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.9(2) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.9(2) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.8(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.4(2) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.7(2) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
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 . . ?
S4 C27 H27A 109.2 . . ?
S4 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 S4 112.13(17) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.7(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.0(2) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.7(2) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.8(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.5(2) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(2) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113.1(2) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.2(2) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C3 C4 C5 1.7(4) . . . . ?
S1 C3 C4 C16 -179.95(18) . . . . ?
S2 C1 C2 S1 -0.9(3) . . . . ?
S2 C1 C2 S4 174.93(13) . . . . ?
S2 C3 C4 C5 -179.70(19) . . . . ?
S2 C3 C4 C16 -1.4(4) . . . . ?
S3 C1 C2 S1 -174.67(13) . . . . ?
S3 C1 C2 S4 1.1(3) . . . . ?
S3 C17 C18 C19 170.25(17) . . . . ?
S4 C27 C28 C29 -176.89(17) . . . . ?
C1 S2 C3 S1 -4.23(15) . . . . ?
C1 S2 C3 C4 177.0(2) . . . . ?
C1 S3 C17 C18 65.8(2) . . . . ?
C2 S1 C3 S2 3.86(15) . . . . ?
C2 S1 C3 C4 -177.4(2) . . . . ?
C2 S4 C27 C28 -61.57(19) . . . . ?
C3 S1 C2 S4 -178.03(14) . . . . ?
C3 S1 C2 C1 -1.9(2) . . . . ?
C3 S2 C1 S3 177.38(14) . . . . ?
C3 S2 C1 C2 3.1(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C10 178.4(2) . . . . ?
C3 C4 C16 C11 -178.2(2) . . . . ?
C3 C4 C16 C15 1.5(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C4 C5 C10 C9 -179.6(2) . . . . ?
C4 C5 C10 C11 -0.2(3) . . . . ?
C5 C4 C16 C11 0.4(3) . . . . ?
C5 C4 C16 C15 -179.9(3) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C5 C10 C11 C12 -179.5(2) . . . . ?
C5 C10 C11 C16 0.5(3) . . . . ?
C6 C5 C10 C9 0.5(4) . . . . ?
C6 C5 C10 C11 179.8(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C16 179.8(2) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C10 C11 C12 C13 -179.8(2) . . . . ?
C10 C11 C16 C4 -0.6(3) . . . . ?
C10 C11 C16 C15 179.7(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C11 C16 C4 179.4(2) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C4 -179.7(2) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C16 C4 C5 C6 179.8(3) . . . . ?
C16 C4 C5 C10 -0.1(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 S3 C1 S2 56.13(16) . . . . ?
C17 S3 C1 C2 -130.2(2) . . . . ?
C17 C18 C19 C20 -177.8(2) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
C20 C21 C22 C23 180.0(2) . . . . ?
C21 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C25 179.6(2) . . . . ?
C23 C24 C25 C26 -178.4(2) . . . . ?
C27 S4 C2 S1 -70.37(16) . . . . ?
C27 S4 C2 C1 113.9(2) . . . . ?
C27 C28 C29 C30 -179.2(2) . . . . ?
C28 C29 C30 C31 -174.9(2) . . . . ?
C29 C30 C31 C32 -179.7(2) . . . . ?
C30 C31 C32 C33 -179.8(2) . . . . ?
C31 C32 C33 C34 -177.9(2) . . . . ?
C32 C33 C34 C35 174.9(2) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.560
_oxdiff_exptl_absorpt_empirical_full_min 0.426
