# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tb064a
_database_code_depnum_ccdc_archive 'CCDC 2129471'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;Glasgow University
United Kingdom
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 B Cl2 O6, 2(C2 H3 Cl3), 2(C10 H8 S8)'
_chemical_formula_sum            'C40 H32 B Cl8 O6 S16'
_chemical_formula_weight         1416.02
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H32BCl8O6S16
_chemical_oxdiff_usercomment     'black needle'
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   54.965(2)
_cell_length_b                   15.0756(10)
_cell_length_c                   6.5340(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5414.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3160
_cell_measurement_theta_min      3.7690
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    9.968
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-20 -8 0 0.0090
20 8 0 0.0057
21 -3 -3 0.3070
-22 3 3 0.2448
36 0 0 0.0010
-36 0 0 0.0138

_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-19.9808 -8.0090 0.0065 0.2367 0.8463 -0.4596
19.9808 8.0090 -0.0065 -0.2367 -0.8463 0.4596
20.9655 -2.9892 -3.0134 -0.1123 -0.5094 -0.8194
-21.9651 2.9887 3.0143 0.1339 0.5258 0.8265
35.9832 0.0191 -0.0300 -0.7763 -0.5912 -0.2551
-35.9832 -0.0191 0.0300 0.7763 0.5912 0.2551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            22452
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_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   -103.00 -14.00   1.00   30.00    --  -33.50 -37.00-150.00   89
  2  ω     18.00  90.00   1.00   30.00    --   36.46-125.00 150.00   72
  3  ω     18.00  90.00   1.00   30.00    --   36.46-125.00 -90.00   72
  4  ω     10.00 104.00   1.00   30.00    --   36.46  77.00   0.00   94
  5  ω     39.00 109.00   1.00  120.00    --  108.00 -94.00-180.00   70
  6  ω     81.00 176.00   1.00  120.00    --  108.00  77.00  30.00   95
  7  ω     90.00 175.00   1.00  120.00    --  108.00  61.00  60.00   85
  8  ω     41.00 126.00   1.00  120.00    --  108.00 -61.00 -90.00   85
  9  ω     40.00 125.00   1.00  120.00    --  108.00 -45.00   0.00   85
 10  ω    -31.00  53.00   1.00   30.00    --   36.46 -57.00 -30.00   84
 11  ω    -35.00  65.00   1.00   30.00    --   36.46 -19.00  60.00  100
 12  ω     20.00 104.00   1.00   30.00    --   36.46  57.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0217026000
_diffrn_orient_matrix_UB_12      0.0244760000
_diffrn_orient_matrix_UB_13      -0.1379980000
_diffrn_orient_matrix_UB_21      -0.0162942000
_diffrn_orient_matrix_UB_22      -0.0649171000
_diffrn_orient_matrix_UB_23      0.1200830000
_diffrn_orient_matrix_UB_31      -0.0070054000
_diffrn_orient_matrix_UB_32      0.0749847000
_diffrn_orient_matrix_UB_33      0.1488009000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.795
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                6667
_reflns_number_total             8716
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.977
_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)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
'Positional disorder was observed for sulphur atom S9. The major and minor components were competitively refined to a ratio of 82:18. Enhanced rigid bond restraints were applied to all atoms. The 1,1,2-TCE solvent molecule C39 was restrained to have similar 1,2- distances to the equivalent solvent molecule C37 and thermal similarity restraints were applied.'
_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
2. Restrained distances
 Cl3-C37 \\sim Cl4-C37 \\sim Cl6-C39 \\sim Cl7-C39
 with sigma of 0.02
 C38-C37 \\sim C40-C39
 with sigma of 0.01
 Cl8-C40 \\sim Cl5-C38
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39 \\sim Cl6 \\sim Cl7 \\sim H39 \\sim C40 \\sim H40B \\sim Cl8 \\sim H40A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H11C)=Sof(H11D)=Sof(S9A)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(S9B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C30(H30), C37(H37), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C11(H11C,H11D), C12(H12A,H12B), C19(H19A,H19B),
  C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31491(6) 0.3902(2) -0.0853(5) 0.0606(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36048(4) 0.80542(17) 1.2078(4) 0.0403(6) Uani 1 1 d . . . . .
O1 O 0.35799(10) 0.4928(4) 0.5517(11) 0.0324(15) Uani 1 1 d . . . . .
O2 O 0.35291(10) 0.3726(4) 0.3522(10) 0.0330(16) Uani 1 1 d . . . . .
O3 O 0.33252(11) 0.5922(4) 0.3779(12) 0.0441(19) Uani 1 1 d . . . . .
O4 O 0.37175(11) 0.6441(4) 0.5113(11) 0.0342(16) Uani 1 1 d . . . . .
O5 O 0.39032(10) 0.7564(4) 0.6673(12) 0.0385(18) Uani 1 1 d . . . . .
O6 O 0.33976(11) 0.6178(4) 0.7393(11) 0.0397(17) Uani 1 1 d . . . . .
C21 C 0.34874(14) 0.4494(5) 0.3947(15) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.33155(15) 0.5094(5) 0.2758(17) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.337418 0.516171 0.131822 0.038 Uiso 1 1 calc R U . . .
C23 C 0.30603(15) 0.4715(5) 0.2766(16) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.29683(17) 0.4175(6) 0.1242(18) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.27345(18) 0.3834(6) 0.135(2) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.267529 0.346565 0.028155 0.073 Uiso 1 1 calc R U . . .
C26 C 0.25893(19) 0.4025(8) 0.298(3) 0.076(4) Uani 1 1 d . . . . .
H26 H 0.242770 0.380244 0.301822 0.091 Uiso 1 1 calc R U . . .
C27 C 0.2676(2) 0.4541(8) 0.457(2) 0.068(4) Uani 1 1 d . . . . .
H27 H 0.257601 0.465478 0.572766 0.081 Uiso 1 1 calc R U . . .
C28 C 0.29087(17) 0.4890(6) 0.4464(19) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.296717 0.525192 0.554756 0.051 Uiso 1 1 calc R U . . .
C29 C 0.37443(14) 0.7012(5) 0.6591(15) 0.0271(19) Uani 1 1 d . . . . .
C30 C 0.35386(15) 0.6883(6) 0.8145(16) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.360933 0.671477 0.950112 0.040 Uiso 1 1 calc R U . . .
C31 C 0.33946(14) 0.7742(6) 0.8369(15) 0.0278(19) Uani 1 1 d . . . . .
C32 C 0.34141(14) 0.8313(6) 1.0032(16) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.32905(16) 0.9109(6) 1.0111(18) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.330725 0.948765 1.126425 0.048 Uiso 1 1 calc R U . . .
C34 C 0.31420(17) 0.9350(6) 0.849(2) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.305591 0.989641 0.853330 0.057 Uiso 1 1 calc R U . . .
C35 C 0.31190(17) 0.8798(6) 0.682(2) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.301953 0.896875 0.570092 0.055 Uiso 1 1 calc R U . . .
C36 C 0.32416(15) 0.7992(6) 0.6784(16) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.322004 0.760478 0.565077 0.043 Uiso 1 1 calc R U . . .
B1 B 0.34922(17) 0.5886(7) 0.545(2) 0.034(2) Uani 1 1 d . . . . .
Cl3 Cl 0.27943(5) 0.79708(19) 0.1900(5) 0.0595(8) Uani 1 1 d D . . . .
Cl4 Cl 0.24123(5) 0.6637(2) 0.2158(5) 0.0667(9) Uani 1 1 d D . . . .
Cl5 Cl 0.26777(5) 0.68412(18) -0.2341(5) 0.0501(7) Uani 1 1 d D . . . .
C37 C 0.27342(17) 0.6799(7) 0.1747(18) 0.053(3) Uani 1 1 d D . . . .
H37 H 0.282278 0.650456 0.289780 0.064 Uiso 1 1 calc R U . . .
C38 C 0.28155(19) 0.6413(8) -0.0098(16) 0.057(3) Uani 1 1 d D . . . .
H38A H 0.278444 0.576636 -0.003738 0.068 Uiso 1 1 calc R U . . .
H38B H 0.299361 0.649827 -0.020211 0.068 Uiso 1 1 calc R U . . .
Cl6 Cl 0.32433(5) 0.1788(2) 0.6340(5) 0.0576(8) Uani 1 1 d D U . . .
Cl7 Cl 0.34155(5) 0.15146(17) 0.1882(5) 0.0543(8) Uani 1 1 d D U . . .
Cl8 Cl 0.29137(4) 0.06205(16) 0.3140(5) 0.0531(8) Uani 1 1 d D U . . .
C39 C 0.3190(3) 0.2068(10) 0.3677(19) 0.114(6) Uani 1 1 d D U . . .
H39 H 0.319675 0.272596 0.349541 0.137 Uiso 1 1 calc R U . . .
C40 C 0.2979(3) 0.1750(7) 0.289(3) 0.093(5) Uani 1 1 d D U . . .
H40A H 0.297674 0.189454 0.141482 0.112 Uiso 1 1 calc R U . . .
H40B H 0.284393 0.208367 0.353541 0.112 Uiso 1 1 calc R U . . .
S1 S 0.54502(4) 0.13362(17) 1.3391(4) 0.0346(6) Uani 1 1 d . . . . .
S2 S 0.56130(3) 0.17364(15) 0.8273(4) 0.0284(5) Uani 1 1 d . . . . .
S3 S 0.49560(3) 0.12132(14) 1.1797(4) 0.0232(5) Uani 1 1 d . . . . .
S4 S 0.50867(3) 0.15141(16) 0.7492(4) 0.0281(5) Uani 1 1 d . . . . .
S5 S 0.44047(3) 0.07521(14) 1.0410(4) 0.0217(4) Uani 1 1 d . . . . .
S6 S 0.45396(4) 0.10458(15) 0.6115(4) 0.0266(5) Uani 1 1 d . . . . .
S7 S 0.38832(4) 0.03520(16) 0.9411(4) 0.0298(5) Uani 1 1 d . . . . .
S8 S 0.40436(4) 0.07922(16) 0.4481(4) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.57528(13) 0.1501(6) 1.2368(14) 0.0251(19) Uani 1 1 d . . . . .
H1A H 0.585840 0.173979 1.346543 0.030 Uiso 1 1 calc R U . . .
H1B H 0.581982 0.091861 1.195301 0.030 Uiso 1 1 calc R U . . .
C2 C 0.57628(14) 0.2117(6) 1.0571(14) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.593574 0.223221 1.024323 0.032 Uiso 1 1 calc R U . . .
H2B H 0.568888 0.268879 1.097934 0.032 Uiso 1 1 calc R U . . .
C3 C 0.52646(13) 0.1360(6) 1.1212(15) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.53249(13) 0.1505(5) 0.9297(15) 0.0216(18) Uani 1 1 d . . . . .
C5 C 0.48605(13) 0.1240(5) 0.9254(14) 0.0206(19) Uani 1 1 d . . . . .
C6 C 0.46323(14) 0.1043(5) 0.8661(14) 0.0227(19) Uani 1 1 d . . . . .
C7 C 0.41708(13) 0.0685(5) 0.8596(14) 0.0195(18) Uani 1 1 d . . . . .
C8 C 0.42340(13) 0.0815(5) 0.6637(14) 0.0225(18) Uani 1 1 d . . . . .
C9 C 0.38121(18) -0.0344(7) 0.7231(16) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.394251 -0.079225 0.707731 0.051 Uiso 1 1 calc R U . . .
H9B H 0.365876 -0.066595 0.751735 0.051 Uiso 1 1 calc R U . . .
C10 C 0.37854(17) 0.0132(7) 0.5286(16) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.364217 0.052755 0.539348 0.053 Uiso 1 1 calc R U . . .
H10B H 0.375017 -0.030742 0.419981 0.053 Uiso 1 1 calc R U . . .
S10 S 0.57034(4) 0.45017(15) -0.0518(4) 0.0312(6) Uani 1 1 d . . . . .
S11 S 0.50806(4) 0.35892(17) 0.3055(4) 0.0340(6) Uani 1 1 d . . . . .
S12 S 0.51933(4) 0.39718(16) -0.1254(4) 0.0291(5) Uani 1 1 d . . . . .
S13 S 0.45288(3) 0.31001(14) 0.1809(4) 0.0247(5) Uani 1 1 d . . . . .
S14 S 0.46424(3) 0.34510(15) -0.2513(4) 0.0258(5) Uani 1 1 d . . . . .
S15 S 0.39983(4) 0.28531(17) 0.1134(4) 0.0315(5) Uani 1 1 d . . . . .
S16 S 0.41462(4) 0.31971(16) -0.4031(4) 0.0296(5) Uani 1 1 d . . . . .
C11 C 0.57926(18) 0.4678(7) 0.3678(16) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.570516 0.525116 0.359277 0.056 Uiso 0.822(8) 1 calc R U P A 1
H11B H 0.592164 0.474390 0.472435 0.056 Uiso 0.822(8) 1 calc R U P A 1
H11C H 0.584014 0.529726 0.398751 0.056 Uiso 0.178(8) 1 calc R U P A 2
H11D H 0.588788 0.430801 0.463934 0.056 Uiso 0.178(8) 1 calc R U P A 2
C12 C 0.59093(15) 0.4507(7) 0.1689(16) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.599246 0.392514 0.175798 0.050 Uiso 1 1 calc R U . . .
H12B H 0.603557 0.496455 0.146041 0.050 Uiso 1 1 calc R U . . .
C13 C 0.53778(15) 0.3915(7) 0.2437(17) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.54294(14) 0.4126(6) 0.0534(16) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.49767(14) 0.3637(5) 0.0555(13) 0.0209(18) Uani 1 1 d . . . . .
C16 C 0.47448(14) 0.3416(6) 0.0008(12) 0.0200(18) Uani 1 1 d . . . . .
C17 C 0.42838(13) 0.3062(5) 0.0052(13) 0.0190(18) Uani 1 1 d . . . . .
C18 C 0.43395(13) 0.3198(5) -0.1905(14) 0.0224(18) Uani 1 1 d . . . . .
C19 C 0.38050(14) 0.3232(6) -0.0934(15) 0.031(2) Uani 1 1 d . . . . .
H19A H 0.363337 0.310270 -0.058477 0.037 Uiso 1 1 calc R U . . .
H19B H 0.382198 0.388259 -0.107241 0.037 Uiso 1 1 calc R U . . .
C20 C 0.38644(13) 0.2804(6) -0.2946(14) 0.0243(19) Uani 1 1 d . . . . .
H20A H 0.373060 0.292313 -0.392251 0.029 Uiso 1 1 calc R U . . .
H20B H 0.387496 0.215416 -0.275174 0.029 Uiso 1 1 calc R U . . .
S9B S 0.55831(5) 0.3849(2) 0.4536(5) 0.0331(10) Uani 0.822(8) 1 d . . P A 1
S9A S 0.5513(3) 0.4611(12) 0.459(3) 0.046(6) Uani 0.178(8) 1 d . . 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
Cl1 C24 1.741(12) . ?
Cl2 C32 1.743(10) . ?
O1 C21 1.319(11) . ?
O1 B1 1.523(11) . ?
O2 C21 1.211(10) . ?
O3 C22 1.416(10) . ?
O3 B1 1.426(13) . ?
O4 C29 1.302(11) . ?
O4 B1 1.511(11) . ?
O5 C29 1.207(10) . ?
O6 C30 1.405(10) . ?
O6 B1 1.443(14) . ?
C21 C22 1.521(11) . ?
C22 H22 1.0000 . ?
C22 C23 1.514(11) . ?
C23 C24 1.382(13) . ?
C23 C28 1.412(14) . ?
C24 C25 1.385(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.532(12) . ?
C30 H30 1.0000 . ?
C30 C31 1.525(11) . ?
C31 C32 1.390(13) . ?
C31 C36 1.386(13) . ?
C32 C33 1.380(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(12) . ?
C36 H36 0.9500 . ?
Cl3 C37 1.799(10) . ?
Cl4 C37 1.806(9) . ?
Cl5 C38 1.772(10) . ?
C37 H37 1.0000 . ?
C37 C38 1.411(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl6 C39 1.814(12) . ?
Cl7 C39 1.900(14) . ?
Cl8 C40 1.748(10) . ?
C39 H39 1.0000 . ?
C39 C40 1.355(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
S1 C1 1.810(8) . ?
S1 C3 1.752(9) . ?
S2 C2 1.806(9) . ?
S2 C4 1.754(8) . ?
S3 C3 1.753(7) . ?
S3 C5 1.743(9) . ?
S4 C4 1.762(8) . ?
S4 C5 1.744(8) . ?
S5 C6 1.750(8) . ?
S5 C7 1.751(8) . ?
S6 C6 1.740(9) . ?
S6 C8 1.749(7) . ?
S7 C7 1.742(7) . ?
S7 C9 1.812(10) . ?
S8 C8 1.755(9) . ?
S8 C10 1.811(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.498(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.313(12) . ?
C5 C6 1.346(10) . ?
C7 C8 1.341(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.467(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S10 C12 1.833(9) . ?
S10 C14 1.750(8) . ?
S11 C13 1.753(9) . ?
S11 C15 1.732(9) . ?
S12 C14 1.762(9) . ?
S12 C15 1.753(8) . ?
S13 C16 1.738(8) . ?
S13 C17 1.771(8) . ?
S14 C16 1.742(8) . ?
S14 C18 1.754(7) . ?
S15 C17 1.750(8) . ?
S15 C19 1.811(9) . ?
S16 C18 1.749(9) . ?
S16 C20 1.803(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.472(14) . ?
C11 S9B 1.789(11) . ?
C11 S9A 1.650(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.314(13) . ?
C13 S9B 1.779(10) . ?
C13 S9A 1.904(18) . ?
C15 C16 1.365(10) . ?
C17 C18 1.331(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.500(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
C21 O1 B1 109.0(8) . . ?
C22 O3 B1 110.5(7) . . ?
C29 O4 B1 110.6(8) . . ?
C30 O6 B1 109.9(7) . . ?
O1 C21 C22 110.0(7) . . ?
O2 C21 O1 125.4(8) . . ?
O2 C21 C22 124.6(9) . . ?
O3 C22 C21 105.1(7) . . ?
O3 C22 H22 109.9 . . ?
O3 C22 C23 111.5(7) . . ?
C21 C22 H22 109.9 . . ?
C23 C22 C21 110.4(7) . . ?
C23 C22 H22 109.9 . . ?
C24 C23 C22 124.0(9) . . ?
C24 C23 C28 117.4(9) . . ?
C28 C23 C22 118.6(9) . . ?
C23 C24 Cl1 119.8(8) . . ?
C23 C24 C25 121.4(11) . . ?
C25 C24 Cl1 118.8(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(10) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(13) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.9(11) . . ?
C27 C28 H28 119.6 . . ?
O4 C29 C30 108.9(7) . . ?
O5 C29 O4 124.7(9) . . ?
O5 C29 C30 126.3(9) . . ?
O6 C30 C29 105.7(8) . . ?
O6 C30 H30 109.4 . . ?
O6 C30 C31 113.0(7) . . ?
C29 C30 H30 109.4 . . ?
C31 C30 C29 109.8(7) . . ?
C31 C30 H30 109.4 . . ?
C32 C31 C30 124.1(9) . . ?
C36 C31 C30 118.3(9) . . ?
C36 C31 C32 117.6(8) . . ?
C31 C32 Cl2 120.5(7) . . ?
C33 C32 Cl2 117.5(8) . . ?
C33 C32 C31 122.0(10) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(10) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(9) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(11) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.2(10) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
O3 B1 O1 105.2(8) . . ?
O3 B1 O4 113.3(9) . . ?
O3 B1 O6 115.5(8) . . ?
O4 B1 O1 105.7(7) . . ?
O6 B1 O1 112.1(9) . . ?
O6 B1 O4 104.7(8) . . ?
Cl3 C37 Cl4 107.7(5) . . ?
Cl3 C37 H37 107.7 . . ?
Cl4 C37 H37 107.7 . . ?
C38 C37 Cl3 113.3(8) . . ?
C38 C37 Cl4 112.4(8) . . ?
C38 C37 H37 107.7 . . ?
Cl5 C38 H38A 108.5 . . ?
Cl5 C38 H38B 108.5 . . ?
C37 C38 Cl5 114.9(8) . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
Cl6 C39 Cl7 112.6(7) . . ?
Cl6 C39 H39 109.8 . . ?
Cl7 C39 H39 109.8 . . ?
C40 C39 Cl6 114.8(11) . . ?
C40 C39 Cl7 99.8(11) . . ?
C40 C39 H39 109.8 . . ?
Cl8 C40 H40A 107.6 . . ?
Cl8 C40 H40B 107.6 . . ?
C39 C40 Cl8 119.0(11) . . ?
C39 C40 H40A 107.6 . . ?
C39 C40 H40B 107.6 . . ?
H40A C40 H40B 107.0 . . ?
C3 S1 C1 103.4(4) . . ?
C4 S2 C2 99.1(4) . . ?
C5 S3 C3 94.6(4) . . ?
C5 S4 C4 94.9(4) . . ?
C6 S5 C7 95.6(4) . . ?
C6 S6 C8 95.4(4) . . ?
C7 S7 C9 97.0(4) . . ?
C8 S8 C10 104.2(4) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.1(6) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S2 C2 H2A 108.3 . . ?
S2 C2 H2B 108.3 . . ?
C1 C2 S2 116.0(6) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
S1 C3 S3 112.6(5) . . ?
C4 C3 S1 129.1(6) . . ?
C4 C3 S3 118.2(7) . . ?
S2 C4 S4 114.5(5) . . ?
C3 C4 S2 128.7(6) . . ?
C3 C4 S4 116.8(6) . . ?
S3 C5 S4 114.8(4) . . ?
C6 C5 S3 123.4(7) . . ?
C6 C5 S4 121.8(7) . . ?
S6 C6 S5 114.6(4) . . ?
C5 C6 S5 122.2(7) . . ?
C5 C6 S6 123.2(7) . . ?
S7 C7 S5 118.4(5) . . ?
C8 C7 S5 116.6(6) . . ?
C8 C7 S7 124.7(6) . . ?
S6 C8 S8 114.8(5) . . ?
C7 C8 S6 117.6(6) . . ?
C7 C8 S8 127.5(6) . . ?
S7 C9 H9A 108.6 . . ?
S7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 S7 114.8(7) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
S8 C10 H10A 108.2 . . ?
S8 C10 H10B 108.2 . . ?
C9 C10 S8 116.2(7) . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C14 S10 C12 102.9(4) . . ?
C15 S11 C13 94.5(4) . . ?
C15 S12 C14 95.2(4) . . ?
C16 S13 C17 95.1(4) . . ?
C16 S14 C18 94.9(4) . . ?
C17 S15 C19 99.6(4) . . ?
C18 S16 C20 102.1(4) . . ?
H11A C11 H11B 107.4 . . ?
H11C C11 H11D 105.2 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C12 C11 H11C 103.3 . . ?
C12 C11 H11D 103.3 . . ?
C12 C11 S9B 115.7(8) . . ?
C12 C11 S9A 135.4(9) . . ?
S9B C11 H11A 108.3 . . ?
S9B C11 H11B 108.3 . . ?
S9A C11 H11C 103.3 . . ?
S9A C11 H11D 103.3 . . ?
S10 C12 H12A 108.5 . . ?
S10 C12 H12B 108.5 . . ?
C11 C12 S10 115.2(6) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
S11 C13 S9B 113.4(6) . . ?
S11 C13 S9A 110.4(7) . . ?
C14 C13 S11 119.1(7) . . ?
C14 C13 S9B 127.3(7) . . ?
C14 C13 S9A 118.6(9) . . ?
S10 C14 S12 114.6(6) . . ?
C13 C14 S10 129.5(7) . . ?
C13 C14 S12 115.9(6) . . ?
S11 C15 S12 115.1(4) . . ?
C16 C15 S11 123.0(7) . . ?
C16 C15 S12 121.9(7) . . ?
S13 C16 S14 115.3(4) . . ?
C15 C16 S13 121.8(7) . . ?
C15 C16 S14 122.8(7) . . ?
S15 C17 S13 115.2(5) . . ?
C18 C17 S13 116.3(6) . . ?
C18 C17 S15 128.5(6) . . ?
S16 C18 S14 113.4(5) . . ?
C17 C18 S14 118.0(6) . . ?
C17 C18 S16 128.6(6) . . ?
S15 C19 H19A 109.0 . . ?
S15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 S15 113.0(6) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S16 C20 H20A 109.0 . . ?
S16 C20 H20B 109.0 . . ?
C19 C20 S16 113.0(6) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C13 S9B C11 97.3(5) . . ?
C11 S9A C13 97.6(10) . . ?

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
Cl1 C24 C25 C26 179.2(9) . . . . ?
Cl2 C32 C33 C34 178.4(7) . . . . ?
O1 C21 C22 O3 1.6(10) . . . . ?
O1 C21 C22 C23 -118.7(9) . . . . ?
O2 C21 C22 O3 -179.4(9) . . . . ?
O2 C21 C22 C23 60.3(13) . . . . ?
O3 C22 C23 C24 149.9(9) . . . . ?
O3 C22 C23 C28 -32.7(12) . . . . ?
O4 C29 C30 O6 0.7(10) . . . . ?
O4 C29 C30 C31 -121.4(8) . . . . ?
O5 C29 C30 O6 179.0(9) . . . . ?
O5 C29 C30 C31 56.9(13) . . . . ?
O6 C30 C31 C32 137.9(9) . . . . ?
O6 C30 C31 C36 -44.8(12) . . . . ?
C21 O1 B1 O3 4.8(10) . . . . ?
C21 O1 B1 O4 -115.4(9) . . . . ?
C21 O1 B1 O6 131.1(8) . . . . ?
C21 C22 C23 C24 -93.7(11) . . . . ?
C21 C22 C23 C28 83.7(10) . . . . ?
C22 O3 B1 O1 -3.7(11) . . . . ?
C22 O3 B1 O4 111.3(9) . . . . ?
C22 O3 B1 O6 -127.9(8) . . . . ?
C22 C23 C24 Cl1 -0.5(13) . . . . ?
C22 C23 C24 C25 178.9(9) . . . . ?
C22 C23 C28 C27 -178.4(10) . . . . ?
C23 C24 C25 C26 -0.1(17) . . . . ?
C24 C23 C28 C27 -0.8(14) . . . . ?
C24 C25 C26 C27 -1.8(19) . . . . ?
C25 C26 C27 C28 2.3(19) . . . . ?
C26 C27 C28 C23 -1.0(18) . . . . ?
C28 C23 C24 Cl1 -177.9(7) . . . . ?
C28 C23 C24 C25 1.4(14) . . . . ?
C29 O4 B1 O1 -121.7(9) . . . . ?
C29 O4 B1 O3 123.6(9) . . . . ?
C29 O4 B1 O6 -3.1(10) . . . . ?
C29 C30 C31 C32 -104.3(10) . . . . ?
C29 C30 C31 C36 73.0(10) . . . . ?
C30 O6 B1 O1 117.7(8) . . . . ?
C30 O6 B1 O3 -121.8(8) . . . . ?
C30 O6 B1 O4 3.5(10) . . . . ?
C30 C31 C32 Cl2 -2.0(12) . . . . ?
C30 C31 C32 C33 176.1(8) . . . . ?
C30 C31 C36 C35 -175.2(8) . . . . ?
C31 C32 C33 C34 0.1(14) . . . . ?
C32 C31 C36 C35 2.3(13) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 C36 1.2(15) . . . . ?
C34 C35 C36 C31 -2.3(15) . . . . ?
C36 C31 C32 Cl2 -179.4(7) . . . . ?
C36 C31 C32 C33 -1.2(13) . . . . ?
B1 O1 C21 O2 177.2(9) . . . . ?
B1 O1 C21 C22 -3.9(10) . . . . ?
B1 O3 C22 C21 1.5(10) . . . . ?
B1 O3 C22 C23 121.1(9) . . . . ?
B1 O4 C29 O5 -176.8(9) . . . . ?
B1 O4 C29 C30 1.5(10) . . . . ?
B1 O6 C30 C29 -2.7(10) . . . . ?
B1 O6 C30 C31 117.4(9) . . . . ?
Cl3 C37 C38 Cl5 -61.4(10) . . . . ?
Cl4 C37 C38 Cl5 61.0(10) . . . . ?
Cl6 C39 C40 Cl8 -52.4(17) . . . . ?
Cl7 C39 C40 Cl8 68.3(13) . . . . ?
S1 C1 C2 S2 -65.9(8) . . . . ?
S1 C3 C4 S2 -0.7(14) . . . . ?
S1 C3 C4 S4 -178.1(5) . . . . ?
S3 C3 C4 S2 176.1(5) . . . . ?
S3 C3 C4 S4 -1.3(10) . . . . ?
S3 C5 C6 S5 1.0(11) . . . . ?
S3 C5 C6 S6 -178.5(5) . . . . ?
S4 C5 C6 S5 179.1(4) . . . . ?
S4 C5 C6 S6 -0.4(11) . . . . ?
S5 C7 C8 S6 -0.7(10) . . . . ?
S5 C7 C8 S8 -180.0(5) . . . . ?
S7 C7 C8 S6 -174.0(4) . . . . ?
S7 C7 C8 S8 6.7(12) . . . . ?
S7 C9 C10 S8 56.9(10) . . . . ?
C1 S1 C3 S3 -180.0(5) . . . . ?
C1 S1 C3 C4 -3.0(10) . . . . ?
C2 S2 C4 S4 157.0(5) . . . . ?
C2 S2 C4 C3 -20.4(9) . . . . ?
C3 S1 C1 C2 35.4(7) . . . . ?
C3 S3 C5 S4 -7.1(5) . . . . ?
C3 S3 C5 C6 171.1(7) . . . . ?
C4 S2 C2 C1 53.8(7) . . . . ?
C4 S4 C5 S3 6.6(5) . . . . ?
C4 S4 C5 C6 -171.7(7) . . . . ?
C5 S3 C3 S1 -177.6(5) . . . . ?
C5 S3 C3 C4 5.1(8) . . . . ?
C5 S4 C4 S2 179.0(5) . . . . ?
C5 S4 C4 C3 -3.2(8) . . . . ?
C6 S5 C7 S7 177.0(5) . . . . ?
C6 S5 C7 C8 3.2(8) . . . . ?
C6 S6 C8 S8 177.1(5) . . . . ?
C6 S6 C8 C7 -2.3(8) . . . . ?
C7 S5 C6 S6 -4.7(5) . . . . ?
C7 S5 C6 C5 175.8(7) . . . . ?
C7 S7 C9 C10 -66.0(8) . . . . ?
C8 S6 C6 S5 4.4(5) . . . . ?
C8 S6 C6 C5 -176.1(7) . . . . ?
C8 S8 C10 C9 -11.0(10) . . . . ?
C9 S7 C7 S5 -139.6(5) . . . . ?
C9 S7 C7 C8 33.6(9) . . . . ?
C10 S8 C8 S6 158.0(5) . . . . ?
C10 S8 C8 C7 -22.7(9) . . . . ?
S11 C13 C14 S10 178.0(5) . . . . ?
S11 C13 C14 S12 -4.8(12) . . . . ?
S11 C13 S9B C11 -153.8(6) . . . . ?
S11 C15 C16 S13 2.2(11) . . . . ?
S11 C15 C16 S14 -179.1(5) . . . . ?
S12 C15 C16 S13 -179.0(4) . . . . ?
S12 C15 C16 S14 -0.3(11) . . . . ?
S13 C17 C18 S14 -3.1(9) . . . . ?
S13 C17 C18 S16 179.3(5) . . . . ?
S15 C17 C18 S14 176.7(5) . . . . ?
S15 C17 C18 S16 -0.9(13) . . . . ?
S15 C19 C20 S16 -72.2(7) . . . . ?
C12 S10 C14 S12 -175.9(5) . . . . ?
C12 S10 C14 C13 1.3(11) . . . . ?
C12 C11 S9B C13 -59.8(8) . . . . ?
C12 C11 S9A C13 15.1(19) . . . . ?
C13 S11 C15 S12 -0.9(6) . . . . ?
C13 S11 C15 C16 178.0(8) . . . . ?
C14 S10 C12 C11 -30.4(9) . . . . ?
C14 S12 C15 S11 -1.0(5) . . . . ?
C14 S12 C15 C16 -179.9(7) . . . . ?
C14 C13 S9B C11 30.2(11) . . . . ?
C15 S11 C13 C14 3.5(9) . . . . ?
C15 S11 C13 S9B -172.9(6) . . . . ?
C15 S11 C13 S9A 145.9(8) . . . . ?
C15 S12 C14 S10 -178.9(5) . . . . ?
C15 S12 C14 C13 3.4(9) . . . . ?
C16 S13 C17 S15 -174.8(5) . . . . ?
C16 S13 C17 C18 5.0(7) . . . . ?
C16 S14 C18 S16 177.4(5) . . . . ?
C16 S14 C18 C17 -0.5(8) . . . . ?
C17 S13 C16 S14 -5.3(5) . . . . ?
C17 S13 C16 C15 173.5(7) . . . . ?
C17 S15 C19 C20 53.7(7) . . . . ?
C18 S14 C16 S13 4.0(5) . . . . ?
C18 S14 C16 C15 -174.7(7) . . . . ?
C18 S16 C20 C19 44.1(7) . . . . ?
C19 S15 C17 S13 162.0(5) . . . . ?
C19 S15 C17 C18 -17.8(9) . . . . ?
C20 S16 C18 S14 174.1(4) . . . . ?
C20 S16 C18 C17 -8.3(9) . . . . ?
S9B C11 C12 S10 65.4(10) . . . . ?
S9B C13 C14 S10 -6.3(16) . . . . ?
S9B C13 C14 S12 171.0(6) . . . . ?
S9A C11 C12 S10 20.2(18) . . . . ?
S9A C13 C14 S10 38.6(14) . . . . ?
S9A C13 C14 S12 -144.2(8) . . . . ?

_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.624
_vrf_PLAT340_tb064a              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01429 Ang.  
RESPONSE: Due to weak diffraction from very thin needle crystals
;
####################################################################### 
# 
# 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_2014ncs0174_2020
_database_code_depnum_ccdc_archive 'CCDC 2129470'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;Glasgow University
United Kingdom
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT910_2014ncs0174_2020    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These are possibly reflections which were blocked by the beamstop and 
as it is a triclinic system may not have been measured elsewhere.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H8 S8), C16 H12 B O6'
_chemical_formula_sum            'C36 H28 B O6 S16'
_chemical_formula_weight         1080.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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                   8.5373(11)
_cell_length_b                   11.7643(14)
_cell_length_c                   21.647(3)
_cell_angle_alpha                93.708(7)
_cell_angle_beta                 96.881(7)
_cell_angle_gamma                104.635(7)
_cell_volume                     2078.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1685
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21083
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3436
_reflns_number_total             7146
_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       
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b25 (Rigaku, 20112)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      0.841
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2B(H2B), C10B(H10B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2C), C9(H9A,H9B), C10(H10A,H10C), C1A(H1AA,H1AB),
 C2A(H2AA,H2AB), C9A(H9AA,H9AB), C10A(H10D,H10E)
2.c Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C12B(H12B), C13B(H13B),
 C14B(H14B), C15B(H15B), C16B(H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36213(19) 0.67952(10) -0.22790(6) 0.0327(4) Uani 1 1 d . . . . .
S2 S 0.27884(17) 0.95119(10) -0.18689(6) 0.0282(3) Uani 1 1 d . . . . .
S3 S 0.39321(17) 0.66053(9) -0.09233(5) 0.0256(3) Uani 1 1 d . . . . .
S4 S 0.31828(16) 0.88521(9) -0.05885(5) 0.0242(3) Uani 1 1 d . . . . .
S5 S 0.43198(16) 0.61264(9) 0.05259(5) 0.0239(3) Uani 1 1 d . . . . .
S6 S 0.35454(16) 0.83639(9) 0.08612(5) 0.0238(3) Uani 1 1 d . . . . .
S7 S 0.48732(17) 0.55183(10) 0.18094(5) 0.0264(3) Uani 1 1 d . . . . .
S8 S 0.38960(17) 0.81795(9) 0.22164(5) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.2684(7) 0.7676(4) -0.2770(2) 0.0325(13) Uani 1 1 d . . . . .
H1A H 0.284618 0.749435 -0.320724 0.039 Uiso 1 1 calc R U . . .
H1B H 0.149222 0.745277 -0.275311 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3343(7) 0.8989(4) -0.2593(2) 0.0283(13) Uani 1 1 d . . . . .
H2A H 0.293793 0.941018 -0.293303 0.034 Uiso 1 1 calc R U . . .
H2C H 0.455035 0.919449 -0.255835 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3535(6) 0.7427(4) -0.1540(2) 0.0247(12) Uani 1 1 d . . . . .
C4 C 0.3198(6) 0.8470(4) -0.13834(19) 0.0230(12) Uani 1 1 d . . . . .
C5 C 0.3660(6) 0.7592(4) -0.0338(2) 0.0216(11) Uani 1 1 d . . . . .
C6 C 0.3834(6) 0.7387(4) 0.0278(2) 0.0223(12) Uani 1 1 d . . . . .
C7 C 0.4377(6) 0.6532(4) 0.1322(2) 0.0205(11) Uani 1 1 d . . . . .
C8 C 0.4002(6) 0.7561(4) 0.14769(19) 0.0196(11) Uani 1 1 d . . . . .
C9 C 0.4309(6) 0.6006(4) 0.2533(2) 0.0237(12) Uani 1 1 d . . . . .
H9A H 0.310250 0.576474 0.250437 0.028 Uiso 1 1 calc R U . . .
H9B H 0.475791 0.560241 0.287225 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4905(6) 0.7333(4) 0.2708(2) 0.0238(12) Uani 1 1 d . . . . .
H10A H 0.609346 0.758845 0.268732 0.029 Uiso 1 1 calc R U . . .
H10C H 0.474180 0.750767 0.314523 0.029 Uiso 1 1 calc R U . . .
S1A S 0.08816(17) 0.19480(9) -0.22992(5) 0.0246(3) Uani 1 1 d . . . . .
S2A S 0.01078(17) 0.46430(9) -0.18108(5) 0.0258(3) Uani 1 1 d . . . . .
S3A S 0.14330(16) 0.17095(9) -0.09463(5) 0.0230(3) Uani 1 1 d . . . . .
S4A S 0.07153(16) 0.39458(9) -0.05504(5) 0.0227(3) Uani 1 1 d . . . . .
S5A S 0.18582(16) 0.11359(9) 0.04981(5) 0.0228(3) Uani 1 1 d . . . . .
S6A S 0.11319(16) 0.33748(9) 0.08793(5) 0.0233(3) Uani 1 1 d . . . . .
S7A S 0.23667(17) 0.04322(9) 0.17639(5) 0.0246(3) Uani 1 1 d . . . . .
S8A S 0.14872(17) 0.31024(9) 0.22300(5) 0.0235(3) Uani 1 1 d . . . . .
C1A C -0.0025(9) 0.2902(5) -0.2746(2) 0.0538(18) Uani 1 1 d . . . . .
H1AA H 0.014312 0.276395 -0.318608 0.065 Uiso 1 1 calc R U . . .
H1AB H -0.121838 0.265997 -0.273417 0.065 Uiso 1 1 calc R U . . .
C2A C 0.0539(8) 0.4144(4) -0.2564(2) 0.0419(16) Uani 1 1 d . . . . .
H2AA H 0.004262 0.455725 -0.288604 0.050 Uiso 1 1 calc R U . . .
H2AB H 0.173728 0.438677 -0.256274 0.050 Uiso 1 1 calc R U . . .
C3A C 0.0901(6) 0.2546(4) -0.1536(2) 0.0215(11) Uani 1 1 d . . . . .
C4A C 0.0590(6) 0.3580(3) -0.13575(19) 0.0175(11) Uani 1 1 d . . . . .
C5A C 0.1188(6) 0.2656(3) -0.03372(19) 0.0195(11) Uani 1 1 d . . . . .
C6A C 0.1395(6) 0.2419(3) 0.02727(19) 0.0188(11) Uani 1 1 d . . . . .
C7A C 0.1905(6) 0.1487(4) 0.13000(19) 0.0191(11) Uani 1 1 d . . . . .
C8A C 0.1567(6) 0.2518(4) 0.1478(2) 0.0183(11) Uani 1 1 d . . . . .
C9A C 0.1690(7) 0.0849(4) 0.2479(2) 0.0279(13) Uani 1 1 d . . . . .
H9AA H 0.047998 0.063559 0.241751 0.034 Uiso 1 1 calc R U . . .
H9AB H 0.204701 0.038616 0.280887 0.034 Uiso 1 1 calc R U . . .
C10A C 0.2310(7) 0.2134(4) 0.2705(2) 0.0280(12) Uani 1 1 d . . . . .
H10D H 0.351482 0.236356 0.272604 0.034 Uiso 1 1 calc R U . . .
H10E H 0.205395 0.225131 0.313439 0.034 Uiso 1 1 calc R U . . .
O1B O 0.2873(4) 0.2977(3) 0.61422(15) 0.0312(9) Uani 1 1 d . . . . .
O2B O 0.3407(4) 0.4951(3) 0.63441(15) 0.0337(9) Uani 1 1 d . . . . .
O3B O 0.0491(4) 0.2616(2) 0.54296(15) 0.0353(9) Uani 1 1 d . . . . .
O4B O 0.0729(4) 0.1179(3) 0.61848(15) 0.0320(9) Uani 1 1 d . . . . .
O5B O 0.0464(4) -0.0705(3) 0.63649(15) 0.0340(9) Uani 1 1 d . . . . .
O6B O 0.2184(4) 0.1276(3) 0.53384(15) 0.0322(9) Uani 1 1 d . . . . .
C1B C 0.2582(7) 0.4025(4) 0.6067(2) 0.0296(13) Uani 1 1 d . . . . .
C2B C 0.1099(6) 0.3851(4) 0.5575(2) 0.0253(12) Uani 1 1 d . . . . .
H2B H 0.147772 0.419882 0.519180 0.030 Uiso 1 1 calc R U . . .
C3B C -0.0180(7) 0.4418(4) 0.5766(2) 0.0267(12) Uani 1 1 d . . . . .
C4B C -0.1782(6) 0.3760(4) 0.5790(2) 0.0272(12) Uani 1 1 d . . . . .
H4B H -0.206918 0.292707 0.569671 0.033 Uiso 1 1 calc R U . . .
C5B C -0.2946(7) 0.4307(4) 0.5948(2) 0.0315(13) Uani 1 1 d . . . . .
H5B H -0.402676 0.384735 0.596353 0.038 Uiso 1 1 calc R U . . .
C6B C -0.2554(7) 0.5531(4) 0.6086(2) 0.0314(13) Uani 1 1 d . . . . .
H6B H -0.335625 0.590764 0.619828 0.038 Uiso 1 1 calc R U . . .
C7B C -0.0973(7) 0.6186(4) 0.6057(2) 0.0311(13) Uani 1 1 d . . . . .
H7B H -0.069391 0.702072 0.614243 0.037 Uiso 1 1 calc R U . . .
C8B C 0.0193(7) 0.5641(4) 0.5904(2) 0.0263(12) Uani 1 1 d . . . . .
H8B H 0.127396 0.610398 0.589259 0.032 Uiso 1 1 calc R U . . .
C9B C 0.0950(6) 0.0123(4) 0.6070(2) 0.0289(13) Uani 1 1 d . . . . .
C10B C 0.1885(6) 0.0113(4) 0.5515(2) 0.0264(12) Uani 1 1 d . . . . .
H10B H 0.116403 -0.044010 0.516420 0.032 Uiso 1 1 calc R U . . .
C11B C 0.3422(6) -0.0267(4) 0.5666(2) 0.0242(12) Uani 1 1 d . . . . .
C12B C 0.4933(7) 0.0521(4) 0.5835(2) 0.0324(13) Uani 1 1 d . . . . .
H12B H 0.500968 0.134286 0.586926 0.039 Uiso 1 1 calc R U . . .
C13B C 0.6345(7) 0.0149(4) 0.5956(2) 0.0358(14) Uani 1 1 d . . . . .
H13B H 0.737762 0.071044 0.605993 0.043 Uiso 1 1 calc R U . . .
C14B C 0.6239(7) -0.1050(5) 0.5923(2) 0.0344(13) Uani 1 1 d . . . . .
H14B H 0.719447 -0.131898 0.601199 0.041 Uiso 1 1 calc R U . . .
C15B C 0.4723(7) -0.1852(4) 0.5760(2) 0.0366(14) Uani 1 1 d . . . . .
H15B H 0.464059 -0.267450 0.573581 0.044 Uiso 1 1 calc R U . . .
C16B C 0.3351(7) -0.1471(4) 0.5633(2) 0.0309(13) Uani 1 1 d . . . . .
H16B H 0.232367 -0.203466 0.551848 0.037 Uiso 1 1 calc R U . . .
B1B B 0.1540(8) 0.2000(5) 0.5743(3) 0.0307(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.789(5) . ?
S1 C3 1.738(5) . ?
S2 C2 1.804(5) . ?
S2 C4 1.739(5) . ?
S3 C3 1.748(5) . ?
S3 C5 1.739(4) . ?
S4 C4 1.752(4) . ?
S4 C5 1.736(5) . ?
S5 C6 1.738(5) . ?
S5 C7 1.749(4) . ?
S6 C6 1.734(5) . ?
S6 C8 1.745(4) . ?
S7 C7 1.740(5) . ?
S7 C9 1.795(5) . ?
S8 C8 1.737(4) . ?
S8 C10 1.793(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(6) . ?
C2 H2A 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C4 1.361(7) . ?
C5 C6 1.367(6) . ?
C7 C8 1.359(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(6) . ?
C10 H10A 0.9900 . ?
C10 H10C 0.9900 . ?
S1A C1A 1.787(6) . ?
S1A C3A 1.750(4) . ?
S2A C2A 1.807(5) . ?
S2A C4A 1.737(4) . ?
S3A C3A 1.748(5) . ?
S3A C5A 1.737(4) . ?
S4A C4A 1.756(4) . ?
S4A C5A 1.741(4) . ?
S5A C6A 1.739(4) . ?
S5A C7A 1.751(4) . ?
S6A C6A 1.746(4) . ?
S6A C8A 1.754(4) . ?
S7A C7A 1.737(4) . ?
S7A C9A 1.798(5) . ?
S8A C8A 1.742(4) . ?
S8A C10A 1.797(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.430(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.351(6) . ?
C5A C6A 1.367(6) . ?
C7A C8A 1.358(6) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.496(6) . ?
C10A H10D 0.9900 . ?
C10A H10E 0.9900 . ?
O1B C1B 1.333(6) . ?
O1B B1B 1.529(6) . ?
O2B C1B 1.212(5) . ?
O3B C2B 1.414(5) . ?
O3B B1B 1.427(7) . ?
O4B C9B 1.315(6) . ?
O4B B1B 1.505(7) . ?
O5B C9B 1.212(5) . ?
O6B C10B 1.414(5) . ?
O6B B1B 1.432(7) . ?
C1B C2B 1.516(7) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.500(7) . ?
C3B C4B 1.400(7) . ?
C3B C8B 1.397(6) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.398(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.386(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.374(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.521(7) . ?
C10B H10B 1.0000 . ?
C10B C11B 1.498(7) . ?
C11B C12B 1.377(6) . ?
C11B C16B 1.399(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.385(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.388(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.386(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.361(7) . ?
C16B H16B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 101.4(2) . . ?
C4 S2 C2 101.1(2) . . ?
C5 S3 C3 95.6(2) . . ?
C5 S4 C4 95.2(2) . . ?
C6 S5 C7 95.0(2) . . ?
C6 S6 C8 95.5(2) . . ?
C7 S7 C9 101.5(2) . . ?
C8 S8 C10 101.4(2) . . ?
S1 C1 H1A 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 S1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S2 C2 H2A 108.7 . . ?
S2 C2 H2C 108.7 . . ?
C1 C2 S2 114.4(3) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2C 108.7 . . ?
H2A C2 H2C 107.6 . . ?
S1 C3 S3 115.2(3) . . ?
C4 C3 S1 128.3(4) . . ?
C4 C3 S3 116.5(3) . . ?
S2 C4 S4 114.1(3) . . ?
C3 C4 S2 128.7(4) . . ?
C3 C4 S4 117.2(3) . . ?
S4 C5 S3 115.5(2) . . ?
C6 C5 S3 121.8(4) . . ?
C6 C5 S4 122.7(4) . . ?
S6 C6 S5 115.7(2) . . ?
C5 C6 S5 122.5(4) . . ?
C5 C6 S6 121.8(4) . . ?
S7 C7 S5 114.0(2) . . ?
C8 C7 S5 117.1(3) . . ?
C8 C7 S7 128.8(4) . . ?
S8 C8 S6 115.2(3) . . ?
C7 C8 S6 116.7(3) . . ?
C7 C8 S8 128.1(4) . . ?
S7 C9 H9A 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 S7 114.0(3) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S8 C10 H10A 108.7 . . ?
S8 C10 H10C 108.7 . . ?
C9 C10 S8 114.1(3) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10C 108.7 . . ?
H10A C10 H10C 107.6 . . ?
C3A S1A C1A 101.2(2) . . ?
C4A S2A C2A 100.9(2) . . ?
C5A S3A C3A 95.0(2) . . ?
C5A S4A C4A 94.9(2) . . ?
C6A S5A C7A 95.4(2) . . ?
C6A S6A C8A 95.4(2) . . ?
C7A S7A C9A 100.7(2) . . ?
C8A S8A C10A 101.9(2) . . ?
S1A C1A H1AA 107.9 . . ?
S1A C1A H1AB 107.9 . . ?
H1AA C1A H1AB 107.2 . . ?
C2A C1A S1A 117.8(4) . . ?
C2A C1A H1AA 107.9 . . ?
C2A C1A H1AB 107.9 . . ?
S2A C2A H2AA 108.2 . . ?
S2A C2A H2AB 108.2 . . ?
C1A C2A S2A 116.2(4) . . ?
C1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
S3A C3A S1A 115.2(3) . . ?
C4A C3A S1A 127.4(4) . . ?
C4A C3A S3A 117.4(3) . . ?
S2A C4A S4A 113.7(2) . . ?
C3A C4A S2A 129.6(3) . . ?
C3A C4A S4A 116.8(3) . . ?
S3A C5A S4A 115.8(2) . . ?
C6A C5A S3A 122.1(4) . . ?
C6A C5A S4A 122.1(4) . . ?
S5A C6A S6A 115.4(2) . . ?
C5A C6A S5A 123.0(4) . . ?
C5A C6A S6A 121.5(4) . . ?
S7A C7A S5A 114.1(2) . . ?
C8A C7A S5A 117.2(3) . . ?
C8A C7A S7A 128.7(4) . . ?
S8A C8A S6A 115.1(2) . . ?
C7A C8A S6A 116.6(3) . . ?
C7A C8A S8A 128.3(3) . . ?
S7A C9A H9AA 108.6 . . ?
S7A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A S7A 114.5(3) . . ?
C10A C9A H9AA 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
S8A C10A H10D 108.5 . . ?
S8A C10A H10E 108.5 . . ?
C9A C10A S8A 115.0(3) . . ?
C9A C10A H10D 108.5 . . ?
C9A C10A H10E 108.5 . . ?
H10D C10A H10E 107.5 . . ?
C1B O1B B1B 110.2(4) . . ?
C2B O3B B1B 111.3(4) . . ?
C9B O4B B1B 110.1(4) . . ?
C10B O6B B1B 110.7(4) . . ?
O1B C1B C2B 108.6(4) . . ?
O2B C1B O1B 124.4(5) . . ?
O2B C1B C2B 127.0(4) . . ?
O3B C2B C1B 105.7(4) . . ?
O3B C2B H2B 108.1 . . ?
O3B C2B C3B 112.4(4) . . ?
C1B C2B H2B 108.1 . . ?
C3B C2B C1B 114.3(4) . . ?
C3B C2B H2B 108.1 . . ?
C4B C3B C2B 121.9(4) . . ?
C8B C3B C2B 120.1(5) . . ?
C8B C3B C4B 118.0(5) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 120.7(4) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 119.7 . . ?
C4B C5B C6B 120.7(5) . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B H6B 120.6 . . ?
C7B C6B C5B 118.7(5) . . ?
C7B C6B H6B 120.6 . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B C6B 120.6(4) . . ?
C8B C7B H7B 119.7 . . ?
C3B C8B H8B 119.4 . . ?
C7B C8B C3B 121.2(5) . . ?
C7B C8B H8B 119.4 . . ?
O4B C9B C10B 109.5(4) . . ?
O5B C9B O4B 124.3(5) . . ?
O5B C9B C10B 126.2(4) . . ?
O6B C10B C9B 104.8(4) . . ?
O6B C10B H10B 108.9 . . ?
O6B C10B C11B 112.7(4) . . ?
C9B C10B H10B 108.9 . . ?
C11B C10B C9B 112.6(4) . . ?
C11B C10B H10B 108.9 . . ?
C12B C11B C10B 122.9(4) . . ?
C12B C11B C16B 117.5(5) . . ?
C16B C11B C10B 119.6(4) . . ?
C11B C12B H12B 119.1 . . ?
C11B C12B C13B 121.9(5) . . ?
C13B C12B H12B 119.1 . . ?
C12B C13B H13B 120.3 . . ?
C12B C13B C14B 119.4(5) . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B C13B 119.2(5) . . ?
C15B C14B H14B 120.4 . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B C14B 120.6(5) . . ?
C16B C15B H15B 119.7 . . ?
C11B C16B H16B 119.3 . . ?
C15B C16B C11B 121.3(5) . . ?
C15B C16B H16B 119.3 . . ?
O3B B1B O1B 103.9(4) . . ?
O3B B1B O4B 113.7(5) . . ?
O3B B1B O6B 114.7(4) . . ?
O4B B1B O1B 106.9(4) . . ?
O6B B1B O1B 112.9(5) . . ?
O6B B1B O4B 104.8(4) . . ?

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 C1 C2 S2 -70.1(5) . . . . ?
S1 C3 C4 S2 -1.5(8) . . . . ?
S1 C3 C4 S4 179.3(3) . . . . ?
S3 C3 C4 S2 178.7(3) . . . . ?
S3 C3 C4 S4 -0.6(6) . . . . ?
S3 C5 C6 S5 -0.6(6) . . . . ?
S3 C5 C6 S6 -179.4(3) . . . . ?
S4 C5 C6 S5 -179.8(3) . . . . ?
S4 C5 C6 S6 1.4(6) . . . . ?
S5 C7 C8 S6 -1.1(6) . . . . ?
S5 C7 C8 S8 178.1(3) . . . . ?
S7 C7 C8 S6 -179.5(3) . . . . ?
S7 C7 C8 S8 -0.3(8) . . . . ?
S7 C9 C10 S8 69.7(4) . . . . ?
C1 S1 C3 S3 166.5(3) . . . . ?
C1 S1 C3 C4 -13.4(6) . . . . ?
C2 S2 C4 S4 168.1(3) . . . . ?
C2 S2 C4 C3 -11.2(5) . . . . ?
C3 S1 C1 C2 48.1(4) . . . . ?
C3 S3 C5 S4 -0.6(3) . . . . ?
C3 S3 C5 C6 -179.9(4) . . . . ?
C4 S2 C2 C1 46.2(4) . . . . ?
C4 S4 C5 S3 0.4(3) . . . . ?
C4 S4 C5 C6 179.6(4) . . . . ?
C5 S3 C3 S1 -179.1(3) . . . . ?
C5 S3 C3 C4 0.7(4) . . . . ?
C5 S4 C4 S2 -179.3(3) . . . . ?
C5 S4 C4 C3 0.1(5) . . . . ?
C6 S5 C7 S7 -179.0(3) . . . . ?
C6 S5 C7 C8 2.4(4) . . . . ?
C6 S6 C8 S8 179.9(3) . . . . ?
C6 S6 C8 C7 -0.7(4) . . . . ?
C7 S5 C6 S6 -2.8(3) . . . . ?
C7 S5 C6 C5 178.3(4) . . . . ?
C7 S7 C9 C10 -46.2(4) . . . . ?
C8 S6 C6 S5 2.4(3) . . . . ?
C8 S6 C6 C5 -178.7(4) . . . . ?
C8 S8 C10 C9 -48.2(4) . . . . ?
C9 S7 C7 S5 -165.8(3) . . . . ?
C9 S7 C7 C8 12.6(5) . . . . ?
C10 S8 C8 S6 -166.4(3) . . . . ?
C10 S8 C8 C7 14.4(5) . . . . ?
S1A C1A C2A S2A -65.8(6) . . . . ?
S1A C3A C4A S2A -0.9(8) . . . . ?
S1A C3A C4A S4A -179.7(3) . . . . ?
S3A C3A C4A S2A 177.4(3) . . . . ?
S3A C3A C4A S4A -1.4(6) . . . . ?
S3A C5A C6A S5A -2.0(6) . . . . ?
S3A C5A C6A S6A -179.6(3) . . . . ?
S4A C5A C6A S5A 179.7(3) . . . . ?
S4A C5A C6A S6A 2.2(6) . . . . ?
S5A C7A C8A S6A -0.2(5) . . . . ?
S5A C7A C8A S8A 179.1(3) . . . . ?
S7A C7A C8A S6A -179.5(3) . . . . ?
S7A C7A C8A S8A -0.2(8) . . . . ?
S7A C9A C10A S8A 68.9(5) . . . . ?
C1A S1A C3A S3A 170.8(3) . . . . ?
C1A S1A C3A C4A -10.8(5) . . . . ?
C2A S2A C4A S4A 167.7(3) . . . . ?
C2A S2A C4A C3A -11.1(5) . . . . ?
C3A S1A C1A C2A 44.4(5) . . . . ?
C3A S3A C5A S4A -4.1(3) . . . . ?
C3A S3A C5A C6A 177.5(4) . . . . ?
C4A S2A C2A C1A 43.6(5) . . . . ?
C4A S4A C5A S3A 3.5(3) . . . . ?
C4A S4A C5A C6A -178.1(4) . . . . ?
C5A S3A C3A S1A -178.2(3) . . . . ?
C5A S3A C3A C4A 3.3(4) . . . . ?
C5A S4A C4A S2A 179.7(3) . . . . ?
C5A S4A C4A C3A -1.3(4) . . . . ?
C6A S5A C7A S7A -179.3(3) . . . . ?
C6A S5A C7A C8A 1.4(4) . . . . ?
C6A S6A C8A S8A 179.6(3) . . . . ?
C6A S6A C8A C7A -1.0(4) . . . . ?
C7A S5A C6A S6A -2.0(3) . . . . ?
C7A S5A C6A C5A -179.7(4) . . . . ?
C7A S7A C9A C10A -49.6(4) . . . . ?
C8A S6A C6A S5A 1.9(3) . . . . ?
C8A S6A C6A C5A 179.7(4) . . . . ?
C8A S8A C10A C9A -43.5(4) . . . . ?
C9A S7A C7A S5A -163.1(3) . . . . ?
C9A S7A C7A C8A 16.2(5) . . . . ?
C10A S8A C8A S6A -171.0(3) . . . . ?
C10A S8A C8A C7A 9.7(5) . . . . ?
O1B C1B C2B O3B 5.9(5) . . . . ?
O1B C1B C2B C3B 130.0(4) . . . . ?
O2B C1B C2B O3B -175.5(5) . . . . ?
O2B C1B C2B C3B -51.4(7) . . . . ?
O3B C2B C3B C4B -0.1(6) . . . . ?
O3B C2B C3B C8B -177.7(4) . . . . ?
O4B C9B C10B O6B 0.9(5) . . . . ?
O4B C9B C10B C11B 123.8(4) . . . . ?
O5B C9B C10B O6B -179.6(5) . . . . ?
O5B C9B C10B C11B -56.7(6) . . . . ?
O6B C10B C11B C12B 21.9(6) . . . . ?
O6B C10B C11B C16B -157.5(4) . . . . ?
C1B O1B B1B O3B 1.0(5) . . . . ?
C1B O1B B1B O4B -119.5(4) . . . . ?
C1B O1B B1B O6B 125.8(5) . . . . ?
C1B C2B C3B C4B -120.6(5) . . . . ?
C1B C2B C3B C8B 61.9(6) . . . . ?
C2B O3B B1B O1B 2.9(5) . . . . ?
C2B O3B B1B O4B 118.8(4) . . . . ?
C2B O3B B1B O6B -120.7(4) . . . . ?
C2B C3B C4B C5B -177.9(4) . . . . ?
C2B C3B C8B C7B 177.4(4) . . . . ?
C3B C4B C5B C6B 0.2(7) . . . . ?
C4B C3B C8B C7B -0.3(7) . . . . ?
C4B C5B C6B C7B 0.5(7) . . . . ?
C5B C6B C7B C8B -1.0(7) . . . . ?
C6B C7B C8B C3B 1.0(7) . . . . ?
C8B C3B C4B C5B -0.3(7) . . . . ?
C9B O4B B1B O1B -117.1(4) . . . . ?
C9B O4B B1B O3B 128.9(4) . . . . ?
C9B O4B B1B O6B 2.9(6) . . . . ?
C9B C10B C11B C12B -96.5(5) . . . . ?
C9B C10B C11B C16B 84.2(5) . . . . ?
C10B O6B B1B O1B 113.7(4) . . . . ?
C10B O6B B1B O3B -127.6(5) . . . . ?
C10B O6B B1B O4B -2.3(6) . . . . ?
C10B C11B C12B C13B -178.1(4) . . . . ?
C10B C11B C16B C15B 179.2(4) . . . . ?
C11B C12B C13B C14B -1.7(7) . . . . ?
C12B C11B C16B C15B -0.2(7) . . . . ?
C12B C13B C14B C15B 1.1(7) . . . . ?
C13B C14B C15B C16B -0.1(8) . . . . ?
C14B C15B C16B C11B -0.4(8) . . . . ?
C16B C11B C12B C13B 1.3(7) . . . . ?
B1B O1B C1B O2B 177.2(5) . . . . ?
B1B O1B C1B C2B -4.2(5) . . . . ?
B1B O3B C2B C1B -5.3(5) . . . . ?
B1B O3B C2B C3B -130.6(4) . . . . ?
B1B O4B C9B O5B 178.1(5) . . . . ?
B1B O4B C9B C10B -2.4(5) . . . . ?
B1B O6B C10B C9B 1.0(5) . . . . ?
B1B O6B C10B C11B -121.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
