# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_mx8259
_database_code_depnum_ccdc_archive 'CCDC 1989664'
loop_
_audit_author_name
_audit_author_address
'Cunbin An'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_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 H42 O2 S3'
_chemical_formula_sum            'C36 H42 O2 S3'
_chemical_formula_weight         602.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.6922(4)
_cell_length_b                   14.8833(5)
_cell_length_c                   16.9828(5)
_cell_angle_alpha                74.604(3)
_cell_angle_beta                 70.817(3)
_cell_angle_gamma                68.089(3)
_cell_volume                     3210.50(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14720
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      25.5210
_cell_measurement_theta_min      1.5200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42234
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -39.00   0.50   15.00    --    5.00  45.00 173.08   52
  2  ω     -7.00  28.00   0.50   15.00    --  -14.80  45.00  90.00   70
  3  ω   -104.00  74.00   0.50   15.00    --  -14.80  45.00  60.00  356
  4  ω   -104.00  10.00   0.50   15.00    --  -14.80  45.00 150.00  228
  5  ω   -104.00  74.00   0.50   15.00    --  -14.80  45.00 176.22  356
  6  ω     31.00  58.00   0.50   15.00    --  -14.80  45.00 -16.29   54
  7  ω    -88.00 -56.00   0.50   15.00    --  -14.80  45.00  90.00   64
  8  ω     20.00  74.00   0.50   15.00    --  -14.80  45.00  -6.37  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511239000
_diffrn_orient_matrix_UB_12      -0.0306039000
_diffrn_orient_matrix_UB_13      -0.0043874000
_diffrn_orient_matrix_UB_21      0.0061615000
_diffrn_orient_matrix_UB_22      0.0254293000
_diffrn_orient_matrix_UB_23      0.0268205000
_diffrn_orient_matrix_UB_31      -0.0157158000
_diffrn_orient_matrix_UB_32      -0.0335785000
_diffrn_orient_matrix_UB_33      0.0356418000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8988
_reflns_number_total             11313
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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         0.558
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     841
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.059
_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)+(0.0863P)²+2.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S3-C9 = S3-C12 = S4-C40 = S4-C37 = S1-C4 = S1-C1
 1.74 with sigma of 0.01
 C12-C11 = C9-C10 = C4-C3 = C2-C1 = C40-C39 = C38-C37
 1.36 with sigma of 0.01
 C11-C10 = C39-C38 = C3-C2
 1.42 with sigma of 0.01
 S4A-C40 = S4A-C37A = S1A-C4 = S1A-C1A = S3A-C9 = S3A-C12A
 1.74 with sigma of 0.01
 C9-C10A = C12A-C11A = C4-C3A = C2A-C1A = C40-C39A = C38A-C37A
 1.36 with sigma of 0.01
 C11A-C10A = C3A-C2A = C39A-C38A
 1.48 with sigma of 0.01
 C63-C62 = C64-C63 = C64A-C63A = C63A-C62A = C62A-C61 = C62-C61
 1.54 with sigma of 0.01
 C33A-C30A = C34A-C33A = C35A-C34A = C36A-C35A = C31A-C30A = C30A-C29 = C30-
 C29 = C32A-C31A = C32-C31 = C31-C30 = C33-C30 = C34-C33 = C35-C34 = C36-C35
 1.54 with sigma of 0.01
 C72A-C71A = C68-C71A = C68-C67 = C67-C66 = C70-C69 = C70-C71 = C72-C71
 1.54 with sigma of 0.01
 C9-C12A
 2.5 with sigma of 0.02
 C10A-C12A
 2.3 with sigma of 0.02
 C9-C11A
 2.3 with sigma of 0.02
 C64A-C62A
 2.5 with sigma of 0.02
 C30A-C34A
 2.5 with sigma of 0.02
 C35A-C33A
 2.5 with sigma of 0.02
 C36A-C34A
 2.5 with sigma of 0.02
 C30A-C32A
 2.5 with sigma of 0.02
 C33A-C31A
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C67, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1 \\sim S1A \\sim S3 \\sim S3A \\sim C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3
\\sim C3A \\sim C10 \\sim C10A \\sim C11 \\sim C11A \\sim C12 \\sim C12A \\sim
S4 \\sim S4A \\sim C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim C39A:
within 1.9A with sigma of 0.02 and sigma for terminal atoms of 0.04
C61 \\sim C62 \\sim C62A \\sim C63 \\sim C63A \\sim C64 \\sim C64A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C33 \\sim C33A \\sim C34 \\sim C34A \\sim C35 \\sim C35A \\sim C36 \\sim C36A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C31 \\sim C31A \\sim C32 \\sim C32A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C68 \\sim C70 \\sim C71 \\sim C71A \\sim C72 \\sim C72A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(S1A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(S4A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(S3A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(S3A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(S3)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(S1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=1-FVAR(2)
 Sof(S1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=FVAR(2)
 Sof(S4A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=1-FVAR(3)
 Sof(S4)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=FVAR(3)
 Sof(H68D)=Sof(H68E)=Sof(H70C)=Sof(H70D)=Sof(H70E)=Sof(C71A)=Sof(H71C)=
 Sof(H71D)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(4)
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(4)
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(5)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 FVAR(5)
 Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=
 Sof(H63D)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(6)
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(6)
6.a Riding coordinates:
 C70(H70C,H70D,H70E), C70(H70A,H70B)
6.b Ternary CH refined with riding coordinates:
 C22(H22), C30(H30), C30A(H30A), C58(H58), C66(H66)
6.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C29(H29C,H29D), C31(H31A,H31B), C31A(H31C,H31D),
 C33(H33A,H33B), C33A(H33C,H33D), C34(H34A,H34B), C34A(H34C,H34D), C35(H35A,
 H35B), C35A(H35C,H35D), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B),
 C61(H61C,H61D), C62(H62A,H62B), C62A(H62C,H62D), C63(H63A,H63B), C63A(H63C,
 H63D), C65(H65A,H65B), C67(H67A,H67B), C68(H68D,H68E), C69(H69A,H69B),
 C71(H71A,H71B), C71A(H71C,H71D)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C1A(H1A), C2(H2), C2A(H2A), C3(H3), C3A(H3A), C10(H10), C10A(H10A),
 C11(H11), C11A(H11A), C12(H12), C12A(H12A), C18(H18), C19(H19), C37(H37),
 C37A(H37A), C38(H38), C38A(H38A), C39(H39), C39A(H39A), C46(H46), C47(H47),
 C48(H48), C54(H54), C55(H55)
6.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C32A(H32D,H32E,
 H32F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C60(H60A,H60B,H60C),
 C64(H64A,H64B,H64C), C64A(H64D,H64E,H64F), C68(H68A,H68B,H68C), C72(H72A,H72B,
 H72C), C72A(H72D,H72E,H72F)
;
_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 0.2534(2) 0.4122(3) 0.8797(3) 0.0695(9) Uani 0.580(5) 1 d D U P A 1
S1A S 0.4210(4) 0.2639(3) 0.8006(4) 0.0627(11) Uani 0.420(5) 1 d D U P A 2
S2 S 0.54868(6) 0.40927(6) 0.70841(5) 0.0513(2) Uani 1 1 d . . . . .
S3 S 0.76746(11) 0.56656(11) 0.65304(10) 0.0611(5) Uani 0.832(4) 1 d D U P B 1
S3A S 0.7817(9) 0.3740(7) 0.6337(8) 0.067(3) Uani 0.168(4) 1 d D U P B 2
O1 O 0.28159(16) 0.57025(18) 0.91131(15) 0.0592(6) Uani 1 1 d . . . . .
O2 O 0.60079(17) 0.67437(16) 0.75770(13) 0.0519(5) Uani 1 1 d . . . . .
C1 C 0.2481(10) 0.2991(7) 0.8772(10) 0.070(3) Uani 0.580(5) 1 d D U P A 1
H1 H 0.189761 0.281052 0.904151 0.084 Uiso 0.580(5) 1 calc R . P A 1
C1A C 0.3038(8) 0.2476(13) 0.8539(11) 0.064(3) Uani 0.420(5) 1 d D U P A 2
H1A H 0.292603 0.188157 0.860954 0.077 Uiso 0.420(5) 1 calc R . P A 2
C2 C 0.3322(8) 0.2389(10) 0.8345(8) 0.073(3) Uani 0.580(5) 1 d D U P A 1
H2 H 0.341994 0.175364 0.828450 0.088 Uiso 0.580(5) 1 calc R . P A 1
C2A C 0.2300(14) 0.3263(10) 0.8844(14) 0.065(3) Uani 0.420(5) 1 d D U P A 2
H2A H 0.163898 0.329171 0.915167 0.078 Uiso 0.420(5) 1 calc R . P A 2
C3 C 0.4035(12) 0.2911(8) 0.8001(12) 0.078(4) Uani 0.580(5) 1 d D U P A 1
H3 H 0.467953 0.263157 0.767119 0.094 Uiso 0.580(5) 1 calc R . P A 1
C3A C 0.2746(9) 0.4068(14) 0.8595(14) 0.064(4) Uani 0.420(5) 1 d D U P A 2
H3A H 0.236759 0.469539 0.871984 0.077 Uiso 0.420(5) 1 calc R . P A 2
C4 C 0.3745(2) 0.3835(2) 0.8172(2) 0.0525(8) Uani 1 1 d D . . . .
C5 C 0.4412(2) 0.4436(2) 0.79009(18) 0.0449(7) Uani 1 1 d . . . . .
C6 C 0.4457(2) 0.5174(2) 0.82055(18) 0.0429(7) Uani 1 1 d . . . . .
C7 C 0.5345(2) 0.5463(2) 0.77975(17) 0.0414(7) Uani 1 1 d . . . . .
C8 C 0.6008(2) 0.4924(2) 0.71732(17) 0.0439(7) Uani 1 1 d . . . . .
C9 C 0.7040(2) 0.4843(2) 0.66684(18) 0.0493(8) Uani 1 1 d D . . . .
C10 C 0.7652(6) 0.4089(6) 0.6242(6) 0.071(2) Uani 0.832(4) 1 d D U P B 1
H10 H 0.742781 0.359538 0.621016 0.086 Uiso 0.832(4) 1 calc R . P B 1
C10A C 0.7484(16) 0.5555(14) 0.641(2) 0.063(7) Uani 0.168(4) 1 d D U P B 2
H10A H 0.714917 0.620099 0.650132 0.076 Uiso 0.168(4) 1 calc R . P B 2
C11 C 0.8652(6) 0.4111(6) 0.5853(8) 0.0776(16) Uani 0.832(4) 1 d D U P B 1
H11 H 0.916898 0.361946 0.557709 0.093 Uiso 0.832(4) 1 calc R . P B 1
C11A C 0.8564(16) 0.518(2) 0.597(3) 0.063(5) Uani 0.168(4) 1 d D U P B 2
H11A H 0.903301 0.551622 0.583871 0.076 Uiso 0.168(4) 1 calc R . P B 2
C12 C 0.8758(4) 0.4940(5) 0.5935(5) 0.0691(17) Uani 0.832(4) 1 d D U P B 1
H12 H 0.935464 0.510333 0.569478 0.083 Uiso 0.832(4) 1 calc R . P B 1
C12A C 0.877(2) 0.428(2) 0.579(4) 0.068(5) Uani 0.168(4) 1 d D U P B 2
H12A H 0.936345 0.397829 0.541542 0.082 Uiso 0.168(4) 1 calc R . P B 2
C13 C 0.5484(2) 0.6251(2) 0.80663(18) 0.0413(7) Uani 1 1 d . . . . .
C14 C 0.4969(2) 0.6404(2) 0.89614(18) 0.0420(7) Uani 1 1 d . . . . .
C15 C 0.4104(2) 0.6087(2) 0.93874(17) 0.0429(7) Uani 1 1 d . . . . .
C16 C 0.3707(2) 0.5664(2) 0.89237(18) 0.0456(7) Uani 1 1 d . . . . .
C17 C 0.3639(2) 0.6151(2) 1.02509(18) 0.0472(8) Uani 1 1 d . . . . .
C18 C 0.4046(3) 0.6558(2) 1.06394(19) 0.0547(9) Uani 1 1 d . . . . .
H18 H 0.375081 0.661336 1.120701 0.066 Uiso 1 1 calc R . . . .
C19 C 0.4866(3) 0.6884(2) 1.0225(2) 0.0553(9) Uani 1 1 d . . . . .
H19 H 0.509884 0.716297 1.051858 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5364(2) 0.6810(2) 0.93762(18) 0.0460(7) Uani 1 1 d . . . . .
C21 C 0.6328(3) 0.7094(2) 0.8995(2) 0.0530(8) Uani 1 1 d . . . . .
H21A H 0.678764 0.665536 0.859871 0.064 Uiso 1 1 calc R . . . .
H21B H 0.664850 0.698258 0.944366 0.064 Uiso 1 1 calc R . . . .
C22 C 0.6206(3) 0.8165(3) 0.8530(2) 0.0631(9) Uani 1 1 d . . . . .
H22 H 0.585537 0.828011 0.809429 0.076 Uiso 1 1 calc R . . . .
C23 C 0.5570(4) 0.8894(3) 0.9115(3) 0.0804(12) Uani 1 1 d . . . . .
H23A H 0.593745 0.883334 0.951716 0.097 Uiso 1 1 calc R . . . .
H23B H 0.495302 0.873260 0.942966 0.097 Uiso 1 1 calc R . . . .
C24 C 0.5281(4) 0.9961(3) 0.8670(3) 0.0942(15) Uani 1 1 d . . . . .
H24A H 0.497695 1.001697 0.823135 0.141 Uiso 1 1 calc GR . . . .
H24B H 0.587933 1.016062 0.842878 0.141 Uiso 1 1 calc GR . . . .
H24C H 0.480707 1.037449 0.907276 0.141 Uiso 1 1 calc GR . . . .
C25 C 0.7260(3) 0.8280(3) 0.8083(3) 0.0735(11) Uani 1 1 d . . . . .
H25A H 0.717051 0.896736 0.784622 0.088 Uiso 1 1 calc R . . . .
H25B H 0.763481 0.810939 0.850524 0.088 Uiso 1 1 calc R . . . .
C26 C 0.7901(3) 0.7685(3) 0.7390(3) 0.0704(10) Uani 1 1 d . . . . .
H26A H 0.750515 0.780171 0.699368 0.084 Uiso 1 1 calc R . . . .
H26B H 0.806031 0.699496 0.763424 0.084 Uiso 1 1 calc R . . . .
C27 C 0.8890(3) 0.7904(4) 0.6904(3) 0.0805(12) Uani 1 1 d . . . . .
H27A H 0.873815 0.859790 0.667286 0.097 Uiso 1 1 calc R . . . .
H27B H 0.930425 0.775939 0.729160 0.097 Uiso 1 1 calc R . . . .
C28 C 0.9487(4) 0.7319(4) 0.6194(3) 0.0992(16) Uani 1 1 d . . . . .
H28A H 0.907928 0.745500 0.580960 0.149 Uiso 1 1 calc GR . . . .
H28B H 0.967027 0.663159 0.642131 0.149 Uiso 1 1 calc GR . . . .
H28C H 1.008987 0.749846 0.589936 0.149 Uiso 1 1 calc GR . . . .
C29 C 0.2797(2) 0.5722(2) 1.0780(2) 0.0564(9) Uani 1 1 d D . . . .
H29A H 0.288365 0.550988 1.135000 0.068 Uiso 0.669(18) 1 calc R . P C 1
H29B H 0.291100 0.513648 1.056546 0.068 Uiso 0.669(18) 1 calc R . P C 1
H29C H 0.294540 0.535754 1.131285 0.068 Uiso 0.331(18) 1 calc R . P C 2
H29D H 0.274245 0.527694 1.048447 0.068 Uiso 0.331(18) 1 calc R . P C 2
C30 C 0.1666(5) 0.6348(6) 1.0849(6) 0.057(2) Uani 0.669(18) 1 d D U P C 1
H30 H 0.156451 0.660782 1.028000 0.069 Uiso 0.669(18) 1 calc R . P C 1
C30A C 0.1781(9) 0.6581(10) 1.0945(12) 0.057(5) Uani 0.331(18) 1 d D U P C 2
H30A H 0.160911 0.691319 1.040726 0.068 Uiso 0.331(18) 1 calc R . P C 2
C31 C 0.1412(6) 0.7204(6) 1.1305(6) 0.073(2) Uani 0.669(18) 1 d D U P C 1
H31A H 0.192104 0.753543 1.103791 0.088 Uiso 0.669(18) 1 calc R . P C 1
H31B H 0.144709 0.694614 1.188569 0.088 Uiso 0.669(18) 1 calc R . P C 1
C31A C 0.1705(15) 0.7346(13) 1.1438(15) 0.099(6) Uani 0.331(18) 1 d D U P C 2
H31C H 0.183913 0.701621 1.198193 0.119 Uiso 0.331(18) 1 calc R . P C 2
H31D H 0.222239 0.765924 1.113010 0.119 Uiso 0.331(18) 1 calc R . P C 2
C32 C 0.0359(7) 0.7957(7) 1.1301(8) 0.104(4) Uani 0.669(18) 1 d D U P C 1
H32A H 0.025266 0.809383 1.074715 0.156 Uiso 0.669(18) 1 calc GR . P C 1
H32B H 0.031846 0.855196 1.145028 0.156 Uiso 0.669(18) 1 calc GR . P C 1
H32C H -0.015245 0.769615 1.170302 0.156 Uiso 0.669(18) 1 calc GR . P C 1
C32A C 0.0669(17) 0.8131(15) 1.1576(16) 0.112(7) Uani 0.331(18) 1 d D U P C 2
H32D H 0.061780 0.851896 1.196823 0.168 Uiso 0.331(18) 1 calc GR . P C 2
H32E H 0.014679 0.782268 1.179970 0.168 Uiso 0.331(18) 1 calc GR . P C 2
H32F H 0.058842 0.854590 1.104763 0.168 Uiso 0.331(18) 1 calc GR . P C 2
C33 C 0.0943(6) 0.5736(8) 1.1347(6) 0.076(2) Uani 0.669(18) 1 d D U P C 1
H33A H 0.108831 0.543936 1.189255 0.092 Uiso 0.669(18) 1 calc R . P C 1
H33B H 0.025162 0.617908 1.144997 0.092 Uiso 0.669(18) 1 calc R . P C 1
C33A C 0.1012(15) 0.6039(16) 1.1483(12) 0.087(5) Uani 0.331(18) 1 d D U P C 2
H33C H 0.120761 0.567785 1.199971 0.105 Uiso 0.331(18) 1 calc R . P C 2
H33D H 0.034601 0.651558 1.163735 0.105 Uiso 0.331(18) 1 calc R . P C 2
C34 C 0.1001(6) 0.4935(8) 1.0924(5) 0.077(2) Uani 0.669(18) 1 d D U P C 1
H34A H 0.166291 0.444096 1.089112 0.092 Uiso 0.669(18) 1 calc R . P C 1
H34B H 0.094188 0.521290 1.035148 0.092 Uiso 0.669(18) 1 calc R . P C 1
C34A C 0.0959(15) 0.5339(18) 1.1014(12) 0.089(5) Uani 0.331(18) 1 d D U P C 2
H34C H 0.162382 0.486113 1.086103 0.107 Uiso 0.331(18) 1 calc R . P C 2
H34D H 0.076319 0.569973 1.049723 0.107 Uiso 0.331(18) 1 calc R . P C 2
C35 C 0.0190(7) 0.4442(9) 1.1376(7) 0.096(3) Uani 0.669(18) 1 d D U P C 1
H35A H -0.047116 0.493367 1.139879 0.115 Uiso 0.669(18) 1 calc R . P C 1
H35B H 0.024005 0.417689 1.195300 0.115 Uiso 0.669(18) 1 calc R . P C 1
C35A C 0.0189(16) 0.4806(17) 1.1557(13) 0.102(5) Uani 0.331(18) 1 d D U P C 2
H35C H -0.049339 0.526698 1.165995 0.123 Uiso 0.331(18) 1 calc R . P C 2
H35D H 0.034219 0.448606 1.209647 0.123 Uiso 0.331(18) 1 calc R . P C 2
C36 C 0.0258(10) 0.3614(11) 1.0962(9) 0.120(4) Uani 0.669(18) 1 d D U P C 1
H36A H 0.028768 0.384852 1.037343 0.180 Uiso 0.669(18) 1 calc GR . P C 1
H36B H -0.032918 0.340141 1.123227 0.180 Uiso 0.669(18) 1 calc GR . P C 1
H36C H 0.085841 0.307332 1.102199 0.180 Uiso 0.669(18) 1 calc GR . P C 1
C36A C 0.028(2) 0.4038(19) 1.1053(17) 0.119(8) Uani 0.331(18) 1 d D U P C 2
H36D H -0.002338 0.436462 1.058760 0.179 Uiso 0.331(18) 1 calc GR . P C 2
H36E H -0.006822 0.358535 1.141577 0.179 Uiso 0.331(18) 1 calc GR . P C 2
H36F H 0.098099 0.368689 1.084169 0.179 Uiso 0.331(18) 1 calc GR . P C 2
S4 S 0.2724(3) 0.6603(3) 0.6981(2) 0.0567(8) Uani 0.553(5) 1 d D U P D 1
S4A S 0.3348(4) 0.6204(3) 0.5297(3) 0.0602(10) Uani 0.447(5) 1 d D U P D 2
S5 S 0.55454(6) 0.63262(6) 0.50057(5) 0.0518(2) Uani 1 1 d . . . . .
S6 S 0.82056(7) 0.72854(11) 0.43468(6) 0.0835(4) Uani 1 1 d . . . . .
O3 O 0.36134(16) 0.76871(16) 0.74128(13) 0.0522(5) Uani 1 1 d . . . . .
O4 O 0.69299(18) 0.8331(2) 0.56126(16) 0.0680(7) Uani 1 1 d . . . . .
C37 C 0.2090(12) 0.6072(12) 0.6640(8) 0.060(3) Uani 0.553(5) 1 d D U P D 1
H37 H 0.150183 0.592828 0.697298 0.072 Uiso 0.553(5) 1 calc R . P D 1
C37A C 0.2258(9) 0.6016(13) 0.6008(9) 0.063(3) Uani 0.447(5) 1 d D U P D 2
H37A H 0.182785 0.578591 0.587424 0.076 Uiso 0.447(5) 1 calc R . P D 2
C38 C 0.2530(8) 0.5887(11) 0.5843(8) 0.065(2) Uani 0.553(5) 1 d D U P D 1
H38 H 0.226260 0.565606 0.553903 0.078 Uiso 0.553(5) 1 calc R . P D 1
C38A C 0.2090(16) 0.6235(15) 0.6776(12) 0.061(3) Uani 0.447(5) 1 d D U P D 2
H38A H 0.151138 0.623195 0.721664 0.074 Uiso 0.447(5) 1 calc R . P D 2
C39 C 0.3462(12) 0.6098(12) 0.5537(8) 0.067(4) Uani 0.553(5) 1 d D U P D 1
H39 H 0.390853 0.596020 0.501830 0.081 Uiso 0.553(5) 1 calc R . P D 1
C39A C 0.2953(11) 0.6479(17) 0.6815(8) 0.061(4) Uani 0.447(5) 1 d D U P D 2
H39A H 0.301353 0.659722 0.730368 0.074 Uiso 0.447(5) 1 calc R . P D 2
C40 C 0.3654(2) 0.6514(2) 0.60580(18) 0.0459(7) Uani 1 1 d D . . . .
C41 C 0.4560(2) 0.6803(2) 0.58378(18) 0.0436(7) Uani 1 1 d . . . . .
C42 C 0.4799(2) 0.7460(2) 0.61024(17) 0.0426(7) Uani 1 1 d . . . . .
C43 C 0.5748(2) 0.7609(2) 0.56225(18) 0.0481(8) Uani 1 1 d . . . . .
C44 C 0.6261(2) 0.7031(3) 0.49991(19) 0.0506(8) Uani 1 1 d . . . . .
C45 C 0.7213(2) 0.6929(3) 0.4344(2) 0.0580(9) Uani 1 1 d . . . . .
C46 C 0.7450(3) 0.6513(3) 0.3633(2) 0.0672(10) Uani 1 1 d . . . . .
H46 H 0.700911 0.628751 0.350991 0.081 Uiso 1 1 calc R . . . .
C47 C 0.8424(3) 0.6471(4) 0.3123(3) 0.0899(15) Uani 1 1 d . . . . .
H47 H 0.870336 0.621046 0.262424 0.108 Uiso 1 1 calc R . . . .
C48 C 0.8916(3) 0.6846(4) 0.3429(3) 0.0970(17) Uani 1 1 d . . . . .
H48 H 0.957434 0.686491 0.316743 0.116 Uiso 1 1 calc R . . . .
C49 C 0.6041(2) 0.8364(3) 0.57966(19) 0.0518(8) Uani 1 1 d . . . . .
C50 C 0.5197(2) 0.9181(2) 0.61821(18) 0.0480(7) Uani 1 1 d . . . . .
C51 C 0.4282(2) 0.9003(2) 0.66922(17) 0.0454(7) Uani 1 1 d . . . . .
C52 C 0.4180(2) 0.8018(2) 0.68000(18) 0.0440(7) Uani 1 1 d . . . . .
C53 C 0.3445(3) 0.9763(2) 0.70513(19) 0.0502(8) Uani 1 1 d . . . . .
C54 C 0.3568(3) 1.0683(3) 0.6875(2) 0.0600(9) Uani 1 1 d . . . . .
H54 H 0.303138 1.119901 0.710221 0.072 Uiso 1 1 calc R . . . .
C55 C 0.4445(3) 1.0859(3) 0.6383(2) 0.0621(9) Uani 1 1 d . . . . .
H55 H 0.448317 1.149021 0.628695 0.075 Uiso 1 1 calc R . . . .
C56 C 0.5288(3) 1.0131(3) 0.6017(2) 0.0577(9) Uani 1 1 d . . . . .
C57 C 0.6191(3) 1.0418(3) 0.5409(2) 0.0678(10) Uani 1 1 d . . . . .
H57A H 0.594031 1.106701 0.509622 0.081 Uiso 1 1 calc R . . . .
H57B H 0.652585 0.996615 0.500525 0.081 Uiso 1 1 calc R . . . .
C58 C 0.6981(3) 1.0431(4) 0.5802(3) 0.0814(13) Uani 1 1 d . . . . .
H58 H 0.722059 0.978246 0.613333 0.098 Uiso 1 1 calc R . . . .
C59 C 0.6560(5) 1.1202(5) 0.6384(3) 0.1085(18) Uani 1 1 d . . . . .
H59A H 0.630762 1.183630 0.605066 0.130 Uiso 1 1 calc R . . . .
H59B H 0.597980 1.106874 0.681400 0.130 Uiso 1 1 calc R . . . .
C60 C 0.7236(5) 1.1300(5) 0.6821(5) 0.133(2) Uani 1 1 d . . . . .
H60A H 0.762453 1.171237 0.644873 0.199 Uiso 1 1 calc GR . . . .
H60B H 0.768660 1.066295 0.697785 0.199 Uiso 1 1 calc GR . . . .
H60C H 0.683225 1.158671 0.731848 0.199 Uiso 1 1 calc GR . . . .
C61 C 0.7877(4) 1.0635(5) 0.5109(4) 0.125(2) Uani 1 1 d D U . . .
H61A H 0.762405 1.123336 0.473611 0.150 Uiso 0.802(8) 1 calc R . P E 1
H61B H 0.831146 1.075496 0.536696 0.150 Uiso 0.802(8) 1 calc R . P E 1
H61C H 0.804700 1.105718 0.534804 0.150 Uiso 0.198(8) 1 calc R . P E 2
H61D H 0.840349 1.000712 0.516332 0.150 Uiso 0.198(8) 1 calc R . P E 2
C62 C 0.8495(4) 0.9867(5) 0.4599(4) 0.101(2) Uani 0.802(8) 1 d D U P E 1
H62A H 0.806443 0.975050 0.433418 0.121 Uiso 0.802(8) 1 calc R . P E 1
H62B H 0.874587 0.926603 0.497020 0.121 Uiso 0.802(8) 1 calc R . P E 1
C62A C 0.8188(19) 1.101(2) 0.4183(9) 0.128(7) Uani 0.198(8) 1 d D U P E 2
H62C H 0.783686 1.170296 0.406288 0.153 Uiso 0.198(8) 1 calc R . P E 2
H62D H 0.801730 1.066637 0.386364 0.153 Uiso 0.198(8) 1 calc R . P E 2
C63 C 0.9407(6) 1.0084(8) 0.3904(5) 0.124(3) Uani 0.802(8) 1 d D U P E 1
H63A H 0.983756 1.022284 0.415239 0.148 Uiso 0.802(8) 1 calc R . P E 1
H63B H 0.916952 1.065451 0.349930 0.148 Uiso 0.802(8) 1 calc R . P E 1
C63A C 0.934(2) 1.082(3) 0.393(2) 0.134(8) Uani 0.198(8) 1 d D U P E 2
H63C H 0.958766 1.058150 0.443752 0.160 Uiso 0.198(8) 1 calc R . P E 2
H63D H 0.948495 1.142336 0.365413 0.160 Uiso 0.198(8) 1 calc R . P E 2
C64 C 1.0019(7) 0.9177(9) 0.3451(7) 0.178(5) Uani 0.802(8) 1 d D U P E 1
H64A H 1.056311 0.932190 0.299352 0.267 Uiso 0.802(8) 1 calc GR . P E 1
H64B H 0.957852 0.902124 0.323378 0.267 Uiso 0.802(8) 1 calc GR . P E 1
H64C H 1.029223 0.862678 0.384587 0.267 Uiso 0.802(8) 1 calc GR . P E 1
C64A C 0.987(3) 1.005(3) 0.334(3) 0.178(12) Uani 0.198(8) 1 d D U P E 2
H64D H 0.944387 1.011421 0.298937 0.267 Uiso 0.198(8) 1 calc GR . P E 2
H64E H 1.000868 0.939908 0.366539 0.267 Uiso 0.198(8) 1 calc GR . P E 2
H64F H 1.050086 1.014430 0.298482 0.267 Uiso 0.198(8) 1 calc GR . P E 2
C65 C 0.2427(3) 0.9652(3) 0.7546(2) 0.0591(9) Uani 1 1 d . . . . .
H65A H 0.229447 0.920571 0.730398 0.071 Uiso 1 1 calc R . . . .
H65B H 0.191415 1.028485 0.747314 0.071 Uiso 1 1 calc R . . . .
C66 C 0.2299(3) 0.9269(3) 0.8507(2) 0.0778(12) Uani 1 1 d D U . . .
H66 H 0.281193 0.862843 0.859395 0.093 Uiso 1 1 calc R . . . .
C67 C 0.1214(4) 0.9152(5) 0.8881(3) 0.122(2) Uani 1 1 d D U . . .
H67A H 0.104798 0.906958 0.949269 0.146 Uiso 1 1 calc R . . . .
H67B H 0.072174 0.974820 0.868742 0.146 Uiso 1 1 calc R . . . .
C68 C 0.1129(5) 0.8316(5) 0.8641(4) 0.142(3) Uani 1 1 d D U . . .
H68A H 0.117264 0.844683 0.804690 0.213 Uiso 0.579(7) 1 calc GR . P F 1
H68B H 0.048947 0.821794 0.895414 0.213 Uiso 0.579(7) 1 calc GR . P F 1
H68C H 0.167119 0.773705 0.876310 0.213 Uiso 0.579(7) 1 calc GR . P F 1
H68D H 0.163126 0.770864 0.880265 0.171 Uiso 0.421(7) 1 calc R . P F 2
H68E H 0.120422 0.841300 0.803769 0.171 Uiso 0.421(7) 1 calc R . P F 2
C69 C 0.2388(4) 0.9963(4) 0.8950(3) 0.1023(16) Uani 1 1 d D . . . .
H69A H 0.181156 1.055726 0.894537 0.123 Uiso 1 1 calc R . . . .
H69B H 0.299875 1.014166 0.864794 0.123 Uiso 1 1 calc R . . . .
C70 C 0.2430(6) 0.9506(5) 0.9876(3) 0.147(3) Uani 1 1 d D U . . .
H70C H 0.300474 0.957260 0.997741 0.221 Uiso 0.421(7) 1 d R . P F 2
H70D H 0.249204 0.882270 0.996861 0.221 Uiso 0.421(7) 1 d R . P F 2
H70E H 0.181914 0.983880 1.025380 0.221 Uiso 0.421(7) 1 d R . P F 2
H70A H 0.191004 0.918690 1.013650 0.177 Uiso 0.579(7) 1 d R . P F 1
H70B H 0.308344 0.900740 0.987531 0.177 Uiso 0.579(7) 1 d R . P F 1
C71 C 0.2290(11) 1.0220(8) 1.0373(6) 0.141(4) Uani 0.579(7) 1 d D U P F 1
H71A H 0.168086 1.077155 1.033556 0.170 Uiso 0.579(7) 1 calc R . P F 1
H71B H 0.286894 1.045866 1.019383 0.170 Uiso 0.579(7) 1 calc R . P F 1
C71A C 0.0050(10) 0.8321(16) 0.9147(14) 0.164(6) Uani 0.421(7) 1 d D U P F 2
H71C H -0.004944 0.827416 0.974796 0.197 Uiso 0.421(7) 1 calc R . P F 2
H71D H -0.046282 0.889216 0.894864 0.197 Uiso 0.421(7) 1 calc R . P F 2
C72 C 0.2194(14) 0.9634(12) 1.1267(7) 0.190(6) Uani 0.579(7) 1 d D U P F 1
H72A H 0.265104 0.897725 1.124716 0.286 Uiso 0.579(7) 1 calc GR . P F 1
H72B H 0.150975 0.961620 1.150781 0.286 Uiso 0.579(7) 1 calc GR . P F 1
H72C H 0.235912 0.994193 1.160863 0.286 Uiso 0.579(7) 1 calc GR . P F 1
C72A C 0.008(2) 0.7380(18) 0.8925(18) 0.249(12) Uani 0.421(7) 1 d D U P F 2
H72D H 0.014826 0.746652 0.832940 0.373 Uiso 0.421(7) 1 calc GR . P F 2
H72E H -0.054124 0.723399 0.923264 0.373 Uiso 0.421(7) 1 calc GR . P F 2
H72F H 0.064303 0.684725 0.907293 0.373 Uiso 0.421(7) 1 calc GR . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.726(8) . ?
S1 C4 1.705(4) . ?
S1A C1A 1.736(9) . ?
S1A C4 1.716(5) . ?
S2 C5 1.736(3) . ?
S2 C8 1.738(3) . ?
S3 C9 1.726(4) . ?
S3 C12 1.721(5) . ?
S3A C9 1.728(8) . ?
S3A C12A 1.749(10) . ?
O1 C16 1.224(4) . ?
O2 C13 1.224(4) . ?
C1 C2 1.337(8) . ?
C1A C2A 1.350(9) . ?
C2 C3 1.417(9) . ?
C2A C3A 1.476(10) . ?
C3 C4 1.359(9) . ?
C3A C4 1.360(9) . ?
C4 C5 1.454(5) . ?
C5 C6 1.363(4) . ?
C6 C7 1.425(4) . ?
C6 C16 1.491(4) . ?
C7 C8 1.381(4) . ?
C7 C13 1.467(4) . ?
C8 C9 1.454(4) . ?
C9 C10 1.357(7) . ?
C9 C10A 1.350(10) . ?
C10 C11 1.408(8) . ?
C10A C11A 1.471(10) . ?
C11 C12 1.348(7) . ?
C11A C12A 1.358(10) . ?
C13 C14 1.495(4) . ?
C14 C15 1.422(4) . ?
C14 C20 1.400(4) . ?
C15 C16 1.482(4) . ?
C15 C17 1.412(4) . ?
C17 C18 1.379(5) . ?
C17 C29 1.516(5) . ?
C18 C19 1.372(5) . ?
C19 C20 1.399(4) . ?
C20 C21 1.516(5) . ?
C21 C22 1.551(5) . ?
C22 C23 1.497(5) . ?
C22 C25 1.537(5) . ?
C23 C24 1.531(6) . ?
C25 C26 1.503(6) . ?
C26 C27 1.523(5) . ?
C27 C28 1.507(7) . ?
C29 C30 1.554(6) . ?
C29 C30A 1.559(9) . ?
C30 C31 1.530(8) . ?
C30 C33 1.548(8) . ?
C30A C31A 1.537(9) . ?
C30A C33A 1.539(10) . ?
C31 C32 1.536(7) . ?
C31A C32A 1.524(10) . ?
C33 C34 1.511(8) . ?
C33A C34A 1.507(9) . ?
C34 C35 1.517(8) . ?
C34A C35A 1.535(10) . ?
C35 C36 1.530(8) . ?
C35A C36A 1.547(10) . ?
S4 C37 1.725(8) . ?
S4 C40 1.706(4) . ?
S4A C37A 1.729(9) . ?
S4A C40 1.713(5) . ?
S5 C41 1.737(3) . ?
S5 C44 1.736(4) . ?
S6 C45 1.729(4) . ?
S6 C48 1.706(5) . ?
O3 C52 1.218(3) . ?
O4 C49 1.223(4) . ?
C37 C38 1.348(8) . ?
C37A C38A 1.350(9) . ?
C38 C39 1.419(9) . ?
C38A C39A 1.468(10) . ?
C39 C40 1.352(9) . ?
C39A C40 1.361(9) . ?
C40 C41 1.453(4) . ?
C41 C42 1.369(4) . ?
C42 C43 1.431(4) . ?
C42 C52 1.474(4) . ?
C43 C44 1.380(5) . ?
C43 C49 1.468(5) . ?
C44 C45 1.459(4) . ?
C45 C46 1.386(5) . ?
C46 C47 1.396(5) . ?
C47 C48 1.343(7) . ?
C49 C50 1.487(5) . ?
C50 C51 1.417(4) . ?
C50 C56 1.415(5) . ?
C51 C52 1.485(4) . ?
C51 C53 1.414(4) . ?
C53 C54 1.390(5) . ?
C53 C65 1.501(5) . ?
C54 C55 1.362(5) . ?
C55 C56 1.393(5) . ?
C56 C57 1.516(5) . ?
C57 C58 1.525(5) . ?
C58 C59 1.533(7) . ?
C58 C61 1.517(7) . ?
C59 C60 1.485(7) . ?
C61 C62 1.455(7) . ?
C61 C62A 1.498(10) . ?
C62 C63 1.541(7) . ?
C62A C63A 1.532(10) . ?
C63 C64 1.554(9) . ?
C63A C64A 1.544(10) . ?
C65 C66 1.553(5) . ?
C66 C67 1.567(6) . ?
C66 C69 1.493(6) . ?
C67 C68 1.465(6) . ?
C68 C71A 1.534(9) . ?
C69 C70 1.550(6) . ?
C70 C71 1.444(8) . ?
C71 C72 1.527(9) . ?
C71A C72A 1.527(10) . ?

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
C4 S1 C1 90.0(5) . . ?
C4 S1A C1A 90.6(7) . . ?
C5 S2 C8 93.86(15) . . ?
C12 S3 C9 91.1(2) . . ?
C9 S3A C12A 89.2(8) . . ?
C2 C1 S1 116.5(11) . . ?
C2A C1A S1A 116.1(14) . . ?
C1 C2 C3 106.3(13) . . ?
C1A C2A C3A 106.6(17) . . ?
C4 C3 C2 117.7(13) . . ?
C4 C3A C2A 115.7(15) . . ?
C3 C4 S1 109.6(7) . . ?
C3 C4 C5 123.7(7) . . ?
C3A C4 S1A 110.8(9) . . ?
C3A C4 C5 128.8(9) . . ?
C5 C4 S1 126.6(3) . . ?
C5 C4 S1A 120.3(3) . . ?
C4 C5 S2 116.2(2) . . ?
C6 C5 S2 109.2(2) . . ?
C6 C5 C4 134.1(3) . . ?
C5 C6 C7 114.6(3) . . ?
C5 C6 C16 126.9(3) . . ?
C7 C6 C16 118.5(3) . . ?
C6 C7 C13 119.9(3) . . ?
C8 C7 C6 113.2(3) . . ?
C8 C7 C13 126.8(3) . . ?
C7 C8 S2 109.1(2) . . ?
C7 C8 C9 134.1(3) . . ?
C9 C8 S2 116.4(2) . . ?
C8 C9 S3 125.8(2) . . ?
C8 C9 S3A 119.0(5) . . ?
C10 C9 S3 110.1(4) . . ?
C10 C9 C8 124.1(5) . . ?
C10A C9 S3A 114.1(9) . . ?
C10A C9 C8 126.9(9) . . ?
C9 C10 C11 114.9(7) . . ?
C9 C10A C11A 111.7(12) . . ?
C12 C11 C10 110.8(6) . . ?
C12A C11A C10A 109.7(12) . . ?
C11 C12 S3 113.0(4) . . ?
C11A C12A S3A 113.6(13) . . ?
O2 C13 C7 120.9(3) . . ?
O2 C13 C14 122.6(3) . . ?
C7 C13 C14 116.6(3) . . ?
C15 C14 C13 118.6(3) . . ?
C20 C14 C13 120.1(3) . . ?
C20 C14 C15 121.2(3) . . ?
C14 C15 C16 119.5(2) . . ?
C17 C15 C14 120.5(3) . . ?
C17 C15 C16 120.0(3) . . ?
O1 C16 C6 120.9(3) . . ?
O1 C16 C15 122.8(3) . . ?
C15 C16 C6 116.3(3) . . ?
C15 C17 C29 124.1(3) . . ?
C18 C17 C15 116.7(3) . . ?
C18 C17 C29 119.0(3) . . ?
C19 C18 C17 122.9(3) . . ?
C18 C19 C20 122.1(3) . . ?
C14 C20 C21 124.8(3) . . ?
C19 C20 C14 116.5(3) . . ?
C19 C20 C21 118.5(3) . . ?
C20 C21 C22 116.6(3) . . ?
C23 C22 C21 111.8(3) . . ?
C23 C22 C25 112.6(3) . . ?
C25 C22 C21 109.4(3) . . ?
C22 C23 C24 114.2(4) . . ?
C26 C25 C22 116.8(3) . . ?
C25 C26 C27 114.8(4) . . ?
C28 C27 C26 112.9(4) . . ?
C17 C29 C30 120.5(4) . . ?
C17 C29 C30A 108.6(7) . . ?
C31 C30 C29 109.0(6) . . ?
C31 C30 C33 108.8(6) . . ?
C33 C30 C29 111.7(6) . . ?
C31A C30A C29 117.7(11) . . ?
C31A C30A C33A 107.7(11) . . ?
C33A C30A C29 102.5(12) . . ?
C30 C31 C32 113.7(7) . . ?
C32A C31A C30A 112.7(11) . . ?
C34 C33 C30 115.6(6) . . ?
C34A C33A C30A 111.5(11) . . ?
C33 C34 C35 113.9(6) . . ?
C33A C34A C35A 111.0(11) . . ?
C34 C35 C36 114.2(8) . . ?
C34A C35A C36A 106.4(12) . . ?
C40 S4 C37 90.9(6) . . ?
C40 S4A C37A 91.2(7) . . ?
C44 S5 C41 93.75(15) . . ?
C48 S6 C45 91.0(2) . . ?
C38 C37 S4 113.4(12) . . ?
C38A C37A S4A 113.6(14) . . ?
C37 C38 C39 109.6(14) . . ?
C37A C38A C39A 110.1(18) . . ?
C40 C39 C38 115.0(12) . . ?
C40 C39A C38A 112.6(15) . . ?
C39 C40 S4 110.8(7) . . ?
C39 C40 C41 122.5(6) . . ?
C39A C40 S4A 112.2(9) . . ?
C39A C40 C41 128.3(9) . . ?
C41 C40 S4 126.7(3) . . ?
C41 C40 S4A 119.5(3) . . ?
C40 C41 S5 117.0(2) . . ?
C42 C41 S5 109.3(2) . . ?
C42 C41 C40 133.5(3) . . ?
C41 C42 C43 114.3(3) . . ?
C41 C42 C52 126.9(3) . . ?
C43 C42 C52 118.7(3) . . ?
C42 C43 C49 119.2(3) . . ?
C44 C43 C42 113.0(3) . . ?
C44 C43 C49 127.7(3) . . ?
C43 C44 S5 109.6(2) . . ?
C43 C44 C45 134.3(3) . . ?
C45 C44 S5 116.1(3) . . ?
C44 C45 S6 125.4(3) . . ?
C46 C45 S6 110.6(3) . . ?
C46 C45 C44 124.0(3) . . ?
C45 C46 C47 112.4(4) . . ?
C48 C47 C46 113.0(4) . . ?
C47 C48 S6 112.9(3) . . ?
O4 C49 C43 121.5(3) . . ?
O4 C49 C50 122.2(3) . . ?
C43 C49 C50 116.2(3) . . ?
C51 C50 C49 118.8(3) . . ?
C56 C50 C49 120.8(3) . . ?
C56 C50 C51 120.4(3) . . ?
C50 C51 C52 119.2(3) . . ?
C53 C51 C50 121.0(3) . . ?
C53 C51 C52 119.6(3) . . ?
O3 C52 C42 121.1(3) . . ?
O3 C52 C51 123.2(3) . . ?
C42 C52 C51 115.7(3) . . ?
C51 C53 C65 124.3(3) . . ?
C54 C53 C51 116.7(3) . . ?
C54 C53 C65 118.9(3) . . ?
C55 C54 C53 122.5(4) . . ?
C54 C55 C56 122.7(3) . . ?
C50 C56 C57 124.2(4) . . ?
C55 C56 C50 116.7(3) . . ?
C55 C56 C57 118.8(3) . . ?
C56 C57 C58 116.2(3) . . ?
C57 C58 C59 112.8(4) . . ?
C61 C58 C57 109.7(4) . . ?
C61 C58 C59 108.7(4) . . ?
C60 C59 C58 119.3(5) . . ?
C62 C61 C58 116.1(5) . . ?
C62A C61 C58 141.8(11) . . ?
C61 C62 C63 115.3(6) . . ?
C61 C62A C63A 108(2) . . ?
C62 C63 C64 109.0(7) . . ?
C62A C63A C64A 110.0(14) . . ?
C53 C65 C66 116.1(3) . . ?
C65 C66 C67 107.3(4) . . ?
C69 C66 C65 112.0(3) . . ?
C69 C66 C67 109.0(4) . . ?
C68 C67 C66 113.0(5) . . ?
C67 C68 C71A 102.0(9) . . ?
C66 C69 C70 111.6(5) . . ?
C71 C70 C69 112.9(7) . . ?
C70 C71 C72 102.8(8) . . ?
C72A C71A C68 97.8(14) . . ?

_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 1.385
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_mx8262
_database_code_depnum_ccdc_archive 'CCDC 1989665'
loop_
_audit_author_name
_audit_author_address
'Cunbin An'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-06-25 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     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 O2 S3'
_chemical_formula_sum            'C36 H42 O2 S3'
_chemical_formula_weight         602.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.5152(2)
_cell_length_b                   10.8053(3)
_cell_length_c                   17.7226(4)
_cell_angle_alpha                83.121(2)
_cell_angle_beta                 86.107(2)
_cell_angle_gamma                76.291(2)
_cell_volume                     1571.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12373
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.1570
_cell_measurement_theta_min      1.9150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -40.00   0.50    8.00    --    5.00  45.00 154.24   52
  2  ω   -104.00 -49.00   0.50    8.00    --  -14.80  45.00 150.00  110
  3  ω    -55.00  56.00   0.50    8.00    --  -14.80  45.00   0.00  222
  4  ω   -103.00 -30.00   0.50    8.00    --  -14.80  45.00  60.00  146
  5  ω    -25.00  74.00   0.50    8.00    --  -14.80  45.00  60.00  198
  6  ω   -104.00   3.00   0.50    8.00    --  -14.80  45.00 120.00  214
  7  ω    -32.00  74.00   0.50    8.00    --  -14.80  45.00 150.00  212
  8  ω     22.00  48.00   0.50    8.00    --  -14.80  45.00 -18.56   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140081000
_diffrn_orient_matrix_UB_12      0.0027095000
_diffrn_orient_matrix_UB_13      -0.0400110000
_diffrn_orient_matrix_UB_21      -0.0141745000
_diffrn_orient_matrix_UB_22      -0.0622337000
_diffrn_orient_matrix_UB_23      0.0007273000
_diffrn_orient_matrix_UB_31      -0.0834671000
_diffrn_orient_matrix_UB_32      0.0271667000
_diffrn_orient_matrix_UB_33      -0.0051397000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6103
_reflns_number_total             7178
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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         0.513
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.048
_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     532
_refine_ls_number_reflns         7178
_refine_ls_number_restraints     646
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.142
_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)+(0.0801P)²+0.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C4 = S1-C1 = S1A-C2 = S1A-C4
 1.82 with sigma of 0.01
 C4-C3A = C3A-C1 = C2-C1 = C4-C3 = C3-C2
 1.38 with sigma of 0.01
 C22A-C21A = C22-C21 = C23A-C22A = C24A-C23A = C23-C22 = C25-C22 = C24-C23 =
 C25A-C22A = C26A-C25A = C27A-C26A = C28A-C27A = C28-C27 = C27-C26 = C26-C25 =
 C30-C29 = C30A-C29 = C31A-C30A = C32A-C31A = C31-C30 = C32-C31 = C33A-C30A =
 C33-C30 = C34A-C33A = C35-C34 = C35A-C34A = C34-C33 = C36-C35 = C36A-C35A
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C9, C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
S1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim S1A \\sim C3A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim
C28A \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A)
\\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H1B)=Sof(H2B)=Sof(H29C)=Sof(H29D)=Sof(S1A)=Sof(C3A)=Sof(H3A)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23C)=Sof(H23D)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(S1)=Sof(H1A)=Sof(H2A)=Sof(C3)=Sof(H3)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C30(H30), C22A(H22A), C30A(H30A)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C29(H29C,H29D), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C21A(H21C,H21D), C23A(H23C,H23D), C25A(H25C,
 H25D), C26A(H26C,H26D), C27A(H27C,H27D), C31A(H31C,H31D), C33A(H33C,H33D),
 C34A(H34C,H34D), C35A(H35C,H35D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2A), C2(H2B), C3(H3), C10(H10), C11(H11), C12(H12),
 C17(H17), C20(H20), C3A(H3A)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C24A(H24D,H24E,H24F), C28A(H28D,H28E,H28F), C32A(H32D,H32E,H32F),
 C36A(H36D,H36E,H36F)
;
_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 -0.0504(2) 0.85257(12) 0.56639(11) 0.0531(4) Uani 0.615(2) 1 d D U P A 1
S2 S 0.04839(5) 0.44183(4) 0.63455(2) 0.03799(12) Uani 1 1 d . . . . .
S3 S 0.38172(6) 0.09290(4) 0.57335(3) 0.05499(15) Uani 1 1 d . . . . .
O1 O 0.18145(17) 0.76847(12) 0.46858(9) 0.0588(4) Uani 1 1 d . . . . .
O2 O 0.44724(16) 0.26409(12) 0.46442(7) 0.0514(3) Uani 1 1 d . . . . .
C1 C -0.1954(3) 0.9119(2) 0.62723(15) 0.0675(6) Uani 1 1 d D U . . .
H1A H -0.244923 0.998851 0.622709 0.081 Uiso 0.615(2) 1 calc R . P A 1
H1B H -0.231703 1.000549 0.619608 0.081 Uiso 0.385(2) 1 calc R . P A 2
C2 C -0.2395(3) 0.8324(2) 0.68270(14) 0.0679(6) Uani 1 1 d D U . . .
H2A H -0.317035 0.853387 0.721496 0.081 Uiso 0.615(2) 1 calc R . P A 1
H2B H -0.321134 0.863644 0.717811 0.081 Uiso 0.385(2) 1 calc R . P A 2
C3 C -0.1462(10) 0.7100(6) 0.6714(4) 0.061(2) Uani 0.615(2) 1 d D U P A 1
H3 H -0.156003 0.638291 0.704424 0.073 Uiso 0.615(2) 1 calc R . P A 1
C4 C -0.03744(19) 0.70025(16) 0.60830(9) 0.0393(4) Uani 1 1 d D U . . .
C5 C 0.06736(18) 0.58439(15) 0.58288(9) 0.0352(3) Uani 1 1 d . . . . .
C6 C 0.18352(18) 0.55837(15) 0.52452(9) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.25492(18) 0.42331(15) 0.52316(8) 0.0338(3) Uani 1 1 d . . . . .
C8 C 0.19339(18) 0.34648(15) 0.57984(9) 0.0353(3) Uani 1 1 d . . . . .
C9 C 0.2200(2) 0.20917(16) 0.60180(9) 0.0405(3) Uani 1 1 d . U . . .
C10 C 0.1137(3) 0.15281(18) 0.65278(11) 0.0512(4) Uani 1 1 d . U . . .
H10 H 0.017575 0.198026 0.674129 0.061 Uiso 1 1 calc R . . . .
C11 C 0.1733(3) 0.0203(2) 0.66648(14) 0.0683(6) Uani 1 1 d . U . . .
H11 H 0.120479 -0.032494 0.698810 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3146(3) -0.0239(2) 0.62844(14) 0.0668(6) Uani 1 1 d . . . . .
H12 H 0.369121 -0.109721 0.632235 0.080 Uiso 1 1 calc R . . . .
C13 C 0.37890(19) 0.37710(15) 0.46494(9) 0.0369(3) Uani 1 1 d . . . . .
C14 C 0.42070(18) 0.47382(16) 0.40549(9) 0.0362(3) Uani 1 1 d . . . . .
C15 C 0.35363(19) 0.60413(16) 0.40726(9) 0.0367(3) Uani 1 1 d . . . . .
C16 C 0.23389(19) 0.65332(16) 0.46808(10) 0.0391(3) Uani 1 1 d . . . . .
C17 C 0.4015(2) 0.69070(18) 0.35156(10) 0.0431(4) Uani 1 1 d . . . . .
H17 H 0.357413 0.777771 0.353277 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5131(2) 0.65175(19) 0.29324(10) 0.0455(4) Uani 1 1 d . . . . .
C19 C 0.5790(2) 0.52018(19) 0.29052(10) 0.0465(4) Uani 1 1 d . . . . .
C20 C 0.5335(2) 0.43414(17) 0.34746(10) 0.0422(4) Uani 1 1 d . . . . .
H20 H 0.579780 0.347168 0.346859 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6906(6) 0.4850(4) 0.2223(2) 0.0397(9) Uani 0.615(2) 1 d D U P A 1
H21A H 0.792024 0.507965 0.228716 0.048 Uiso 0.615(2) 1 calc R . P A 1
H21B H 0.642612 0.536332 0.177361 0.048 Uiso 0.615(2) 1 calc R . P A 1
C22 C 0.7275(4) 0.3440(3) 0.20840(16) 0.0461(7) Uani 0.615(2) 1 d D U P A 1
H22 H 0.766171 0.293309 0.255959 0.055 Uiso 0.615(2) 1 calc R . P A 1
C23 C 0.8681(5) 0.3205(4) 0.1484(2) 0.0553(9) Uani 0.615(2) 1 d D U P A 1
H23A H 0.830500 0.366168 0.100096 0.066 Uiso 0.615(2) 1 calc R . P A 1
H23B H 0.954178 0.356306 0.163214 0.066 Uiso 0.615(2) 1 calc R . P A 1
C24 C 0.9373(9) 0.1805(6) 0.1373(4) 0.0826(17) Uani 0.615(2) 1 d D U P A 1
H24A H 1.027141 0.173674 0.101072 0.124 Uiso 0.615(2) 1 calc GR . P A 1
H24B H 0.855341 0.145529 0.118914 0.124 Uiso 0.615(2) 1 calc GR . P A 1
H24C H 0.973132 0.133766 0.185005 0.124 Uiso 0.615(2) 1 calc GR . P A 1
C25 C 0.5786(4) 0.3008(3) 0.18787(18) 0.0466(7) Uani 0.615(2) 1 d D U P A 1
H25A H 0.609606 0.209403 0.183945 0.056 Uiso 0.615(2) 1 calc R . P A 1
H25B H 0.498402 0.314563 0.229446 0.056 Uiso 0.615(2) 1 calc R . P A 1
C26 C 0.4999(7) 0.3664(6) 0.1151(3) 0.0592(12) Uani 0.615(2) 1 d D U P A 1
H26A H 0.470708 0.458111 0.118179 0.071 Uiso 0.615(2) 1 calc R . P A 1
H26B H 0.578220 0.350393 0.073022 0.071 Uiso 0.615(2) 1 calc R . P A 1
C27 C 0.3509(8) 0.3234(6) 0.0986(4) 0.0674(15) Uani 0.615(2) 1 d D U P A 1
H27A H 0.275691 0.334242 0.142220 0.081 Uiso 0.615(2) 1 calc R . P A 1
H27B H 0.381687 0.232624 0.092561 0.081 Uiso 0.615(2) 1 calc R . P A 1
C28 C 0.2644(8) 0.3937(6) 0.0284(3) 0.0764(14) Uani 0.615(2) 1 d D U P A 1
H28A H 0.336500 0.381618 -0.015488 0.115 Uiso 0.615(2) 1 calc GR . P A 1
H28B H 0.230368 0.483457 0.034254 0.115 Uiso 0.615(2) 1 calc GR . P A 1
H28C H 0.171508 0.360611 0.022131 0.115 Uiso 0.615(2) 1 calc GR . P A 1
C29 C 0.5604(3) 0.7540(2) 0.23635(11) 0.0565(5) Uani 1 1 d D . . . .
H29A H 0.611513 0.805914 0.263281 0.068 Uiso 0.615(2) 1 calc R . P A 1
H29B H 0.640623 0.712137 0.200396 0.068 Uiso 0.615(2) 1 calc R . P A 1
H29C H 0.672125 0.723927 0.219257 0.068 Uiso 0.385(2) 1 calc R . P A 2
H29D H 0.553365 0.830113 0.261537 0.068 Uiso 0.385(2) 1 calc R . P A 2
C30 C 0.4282(5) 0.8396(4) 0.1933(3) 0.0689(11) Uani 0.615(2) 1 d D U P A 1
H30 H 0.347790 0.875548 0.231845 0.083 Uiso 0.615(2) 1 calc R . P A 1
C31 C 0.4761(7) 0.9546(5) 0.1476(4) 0.0998(17) Uani 0.615(2) 1 d D U P A 1
H31A H 0.384117 1.000668 0.118162 0.120 Uiso 0.615(2) 1 calc R . P A 1
H31B H 0.492638 1.010849 0.183491 0.120 Uiso 0.615(2) 1 calc R . P A 1
C32 C 0.6199(9) 0.9342(7) 0.0946(3) 0.106(2) Uani 0.615(2) 1 d D U P A 1
H32A H 0.623473 1.013270 0.064175 0.160 Uiso 0.615(2) 1 calc GR . P A 1
H32B H 0.613365 0.870712 0.062200 0.160 Uiso 0.615(2) 1 calc GR . P A 1
H32C H 0.715994 0.905523 0.123252 0.160 Uiso 0.615(2) 1 calc GR . P A 1
C33 C 0.3444(6) 0.7712(4) 0.1487(3) 0.0855(13) Uani 0.615(2) 1 d D U P A 1
H33A H 0.316316 0.700741 0.181749 0.103 Uiso 0.615(2) 1 calc R . P A 1
H33B H 0.419370 0.734561 0.109176 0.103 Uiso 0.615(2) 1 calc R . P A 1
C34 C 0.1922(8) 0.8502(8) 0.1115(5) 0.106(3) Uani 0.615(2) 1 d D U P A 1
H34A H 0.142619 0.915148 0.144700 0.127 Uiso 0.615(2) 1 calc R . P A 1
H34B H 0.226139 0.894813 0.064780 0.127 Uiso 0.615(2) 1 calc R . P A 1
C35 C 0.0673(11) 0.7918(9) 0.0930(6) 0.140(3) Uani 0.615(2) 1 d D U P A 1
H35A H 0.096977 0.763562 0.042935 0.169 Uiso 0.615(2) 1 calc R . P A 1
H35B H -0.029889 0.859913 0.087245 0.169 Uiso 0.615(2) 1 calc R . P A 1
C36 C 0.0186(9) 0.6818(10) 0.1416(5) 0.101(2) Uani 0.615(2) 1 d D U P A 1
H36A H -0.037916 0.639369 0.111626 0.152 Uiso 0.615(2) 1 calc GR . P A 1
H36B H -0.050921 0.713669 0.183388 0.152 Uiso 0.615(2) 1 calc GR . P A 1
H36C H 0.113452 0.622254 0.160849 0.152 Uiso 0.615(2) 1 calc GR . P A 1
S1A S -0.1555(4) 0.6851(2) 0.69008(16) 0.0508(6) Uani 0.385(2) 1 d D U P A 2
C3A C -0.0792(13) 0.8309(7) 0.5815(6) 0.050(2) Uani 0.385(2) 1 d D U P A 2
H3A H -0.033887 0.863237 0.536382 0.061 Uiso 0.385(2) 1 calc R . P A 2
C21A C 0.7261(9) 0.4452(7) 0.2410(3) 0.0412(14) Uani 0.385(2) 1 d D U P A 2
H21C H 0.810661 0.492407 0.233778 0.049 Uiso 0.385(2) 1 calc R . P A 2
H21D H 0.770613 0.361630 0.267541 0.049 Uiso 0.385(2) 1 calc R . P A 2
C22A C 0.6679(5) 0.4296(5) 0.1640(2) 0.0486(11) Uani 0.385(2) 1 d D U P A 2
H22A H 0.630912 0.516655 0.138806 0.058 Uiso 0.385(2) 1 calc R . P A 2
C23A C 0.8123(7) 0.3644(6) 0.1145(4) 0.0585(14) Uani 0.385(2) 1 d D U P A 2
H23C H 0.774685 0.362595 0.064254 0.070 Uiso 0.385(2) 1 calc R . P A 2
H23D H 0.891388 0.416719 0.108813 0.070 Uiso 0.385(2) 1 calc R . P A 2
C24A C 0.8972(14) 0.2274(8) 0.1447(6) 0.077(2) Uani 0.385(2) 1 d D U P A 2
H24D H 0.991716 0.198372 0.113071 0.116 Uiso 0.385(2) 1 calc GR . P A 2
H24E H 0.824658 0.171795 0.144070 0.116 Uiso 0.385(2) 1 calc GR . P A 2
H24F H 0.928343 0.226437 0.195863 0.116 Uiso 0.385(2) 1 calc GR . P A 2
C25A C 0.5256(8) 0.3700(8) 0.1679(4) 0.0632(15) Uani 0.385(2) 1 d D U P A 2
H25C H 0.443189 0.413488 0.202385 0.076 Uiso 0.385(2) 1 calc R . P A 2
H25D H 0.559007 0.281209 0.189126 0.076 Uiso 0.385(2) 1 calc R . P A 2
C26A C 0.4517(11) 0.3746(12) 0.0916(5) 0.069(2) Uani 0.385(2) 1 d D U P A 2
H26C H 0.440068 0.460167 0.065393 0.083 Uiso 0.385(2) 1 calc R . P A 2
H26D H 0.525518 0.315807 0.060974 0.083 Uiso 0.385(2) 1 calc R . P A 2
C27A C 0.2926(13) 0.3415(16) 0.0974(7) 0.088(3) Uani 0.385(2) 1 d D U P A 2
H27C H 0.219616 0.397876 0.129701 0.106 Uiso 0.385(2) 1 calc R . P A 2
H27D H 0.304701 0.254440 0.121474 0.106 Uiso 0.385(2) 1 calc R . P A 2
C28A C 0.2175(14) 0.3522(14) 0.0206(6) 0.101(3) Uani 0.385(2) 1 d D U P A 2
H28D H 0.300460 0.322321 -0.016806 0.152 Uiso 0.385(2) 1 calc GR . P A 2
H28E H 0.166019 0.440105 0.005653 0.152 Uiso 0.385(2) 1 calc GR . P A 2
H28F H 0.138644 0.301068 0.024391 0.152 Uiso 0.385(2) 1 calc GR . P A 2
C30A C 0.4519(7) 0.7910(6) 0.1650(3) 0.0519(13) Uani 0.385(2) 1 d D U P A 2
H30A H 0.452239 0.709543 0.145769 0.062 Uiso 0.385(2) 1 calc R . P A 2
C31A C 0.5330(13) 0.8644(10) 0.1022(5) 0.107(3) Uani 0.385(2) 1 d D U P A 2
H31C H 0.461428 0.892787 0.060137 0.129 Uiso 0.385(2) 1 calc R . P A 2
H31D H 0.631111 0.808298 0.083903 0.129 Uiso 0.385(2) 1 calc R . P A 2
C32A C 0.575(2) 0.9800(12) 0.1304(9) 0.163(6) Uani 0.385(2) 1 d D U P A 2
H32D H 0.652606 1.009646 0.095600 0.244 Uiso 0.385(2) 1 calc GR . P A 2
H32E H 0.618995 0.956031 0.179795 0.244 Uiso 0.385(2) 1 calc GR . P A 2
H32F H 0.478466 1.047122 0.133424 0.244 Uiso 0.385(2) 1 calc GR . P A 2
C33A C 0.2728(7) 0.8507(7) 0.1845(4) 0.0686(15) Uani 0.385(2) 1 d D U P A 2
H33C H 0.240061 0.800054 0.229110 0.082 Uiso 0.385(2) 1 calc R . P A 2
H33D H 0.266736 0.935501 0.199052 0.082 Uiso 0.385(2) 1 calc R . P A 2
C34A C 0.1470(15) 0.8643(11) 0.1246(7) 0.088(3) Uani 0.385(2) 1 d D U P A 2
H34C H 0.042677 0.903599 0.146984 0.106 Uiso 0.385(2) 1 calc R . P A 2
H34D H 0.171430 0.924523 0.082922 0.106 Uiso 0.385(2) 1 calc R . P A 2
C35A C 0.1276(11) 0.7486(8) 0.0911(5) 0.075(2) Uani 0.385(2) 1 d D U P A 2
H35C H 0.228195 0.707005 0.066382 0.090 Uiso 0.385(2) 1 calc R . P A 2
H35D H 0.044009 0.771868 0.053976 0.090 Uiso 0.385(2) 1 calc R . P A 2
C36A C 0.0797(15) 0.6603(15) 0.1584(8) 0.103(4) Uani 0.385(2) 1 d D U P A 2
H36D H 0.046734 0.590892 0.139805 0.155 Uiso 0.385(2) 1 calc GR . P A 2
H36E H -0.008271 0.707973 0.187550 0.155 Uiso 0.385(2) 1 calc GR . P A 2
H36F H 0.170578 0.626770 0.190002 0.155 Uiso 0.385(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.646(2) . ?
S1 C4 1.704(2) . ?
S2 C5 1.7313(17) . ?
S2 C8 1.7320(15) . ?
S3 C9 1.7223(17) . ?
S3 C12 1.686(2) . ?
O1 C16 1.219(2) . ?
O2 C13 1.2227(19) . ?
C1 C2 1.322(3) . ?
C1 C3A 1.433(7) . ?
C2 C3 1.401(6) . ?
C2 S1A 1.576(3) . ?
C3 C4 1.400(6) . ?
C4 C5 1.455(2) . ?
C4 S1A 1.721(3) . ?
C4 C3A 1.404(7) . ?
C5 C6 1.388(2) . ?
C6 C7 1.444(2) . ?
C6 C16 1.463(2) . ?
C7 C8 1.381(2) . ?
C7 C13 1.468(2) . ?
C8 C9 1.456(2) . ?
C9 C10 1.423(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.351(3) . ?
C13 C14 1.480(2) . ?
C14 C15 1.392(2) . ?
C14 C20 1.393(2) . ?
C15 C16 1.488(2) . ?
C15 C17 1.386(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.405(3) . ?
C18 C29 1.512(3) . ?
C19 C20 1.388(3) . ?
C19 C21 1.514(5) . ?
C19 C21A 1.592(7) . ?
C21 C22 1.528(4) . ?
C22 C23 1.542(4) . ?
C22 C25 1.530(4) . ?
C23 C24 1.519(5) . ?
C25 C26 1.512(5) . ?
C26 C27 1.508(6) . ?
C27 C28 1.516(6) . ?
C29 C30 1.469(4) . ?
C29 C30A 1.573(5) . ?
C30 C31 1.524(5) . ?
C30 C33 1.465(6) . ?
C31 C32 1.481(6) . ?
C33 C34 1.516(7) . ?
C34 C35 1.432(8) . ?
C35 C36 1.507(8) . ?
C21A C22A 1.525(6) . ?
C22A C23A 1.539(6) . ?
C22A C25A 1.495(6) . ?
C23A C24A 1.535(8) . ?
C25A C26A 1.521(7) . ?
C26A C27A 1.475(9) . ?
C27A C28A 1.524(9) . ?
C30A C31A 1.512(7) . ?
C30A C33A 1.542(7) . ?
C31A C32A 1.522(9) . ?
C33A C34A 1.529(8) . ?
C34A C35A 1.494(9) . ?
C35A C36A 1.532(9) . ?

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
C1 S1 C4 92.08(13) . . ?
C5 S2 C8 94.62(7) . . ?
C12 S3 C9 92.07(10) . . ?
C2 C1 S1 118.00(17) . . ?
C2 C1 C3A 104.4(3) . . ?
C1 C2 C3 106.3(3) . . ?
C1 C2 S1A 120.83(19) . . ?
C4 C3 C2 117.2(4) . . ?
C3 C4 S1 106.3(3) . . ?
C3 C4 C5 127.6(3) . . ?
C5 C4 S1 126.13(13) . . ?
C5 C4 S1A 117.89(15) . . ?
C3A C4 C5 136.8(3) . . ?
C3A C4 S1A 105.2(3) . . ?
C4 C5 S2 115.89(12) . . ?
C6 C5 S2 109.23(11) . . ?
C6 C5 C4 134.88(16) . . ?
C5 C6 C7 113.25(14) . . ?
C5 C6 C16 125.92(14) . . ?
C7 C6 C16 120.83(13) . . ?
C6 C7 C13 121.13(14) . . ?
C8 C7 C6 113.63(13) . . ?
C8 C7 C13 125.24(14) . . ?
C7 C8 S2 109.27(11) . . ?
C7 C8 C9 135.26(14) . . ?
C9 C8 S2 115.45(12) . . ?
C8 C9 S3 126.41(13) . . ?
C10 C9 S3 110.29(13) . . ?
C10 C9 C8 123.29(15) . . ?
C11 C10 C9 110.89(18) . . ?
C12 C11 C10 113.9(2) . . ?
C11 C12 S3 112.87(16) . . ?
O2 C13 C7 122.69(15) . . ?
O2 C13 C14 120.09(14) . . ?
C7 C13 C14 117.23(13) . . ?
C15 C14 C13 121.64(13) . . ?
C15 C14 C20 118.98(15) . . ?
C20 C14 C13 119.36(15) . . ?
C14 C15 C16 121.82(15) . . ?
C17 C15 C14 119.13(15) . . ?
C17 C15 C16 119.04(15) . . ?
O1 C16 C6 123.19(15) . . ?
O1 C16 C15 119.63(16) . . ?
C6 C16 C15 117.17(14) . . ?
C15 C17 C18 122.20(17) . . ?
C17 C18 C19 118.83(16) . . ?
C17 C18 C29 118.08(17) . . ?
C19 C18 C29 123.08(16) . . ?
C18 C19 C21 115.6(2) . . ?
C18 C19 C21A 131.5(3) . . ?
C20 C19 C18 118.70(15) . . ?
C20 C19 C21 125.6(2) . . ?
C20 C19 C21A 108.8(3) . . ?
C19 C20 C14 122.13(16) . . ?
C19 C21 C22 115.5(3) . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 C25 113.2(3) . . ?
C25 C22 C23 113.4(3) . . ?
C24 C23 C22 114.6(4) . . ?
C26 C25 C22 116.1(3) . . ?
C27 C26 C25 114.1(4) . . ?
C26 C27 C28 114.9(4) . . ?
C18 C29 C30A 113.7(3) . . ?
C30 C29 C18 116.0(2) . . ?
C29 C30 C31 113.8(4) . . ?
C33 C30 C29 113.0(3) . . ?
C33 C30 C31 113.1(4) . . ?
C32 C31 C30 119.6(5) . . ?
C30 C33 C34 116.1(5) . . ?
C35 C34 C33 121.3(7) . . ?
C34 C35 C36 123.7(8) . . ?
C2 S1A C4 92.86(17) . . ?
C4 C3A C1 116.5(5) . . ?
C22A C21A C19 109.8(4) . . ?
C21A C22A C23A 109.7(5) . . ?
C25A C22A C21A 114.7(5) . . ?
C25A C22A C23A 114.2(5) . . ?
C24A C23A C22A 115.6(6) . . ?
C22A C25A C26A 114.2(6) . . ?
C27A C26A C25A 114.0(8) . . ?
C26A C27A C28A 113.1(9) . . ?
C31A C30A C29 110.0(5) . . ?
C31A C30A C33A 116.2(6) . . ?
C33A C30A C29 113.6(4) . . ?
C30A C31A C32A 111.1(9) . . ?
C34A C33A C30A 119.3(7) . . ?
C35A C34A C33A 119.9(9) . . ?
C34A C35A C36A 105.2(10) . . ?

_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 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.698
