# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_yse052b_5
_database_code_depnum_ccdc_archive 'CCDC 2281496'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H28 B2 O4 S2)'
_chemical_formula_sum            'C40 H56 B4 O8 S4'
_chemical_formula_weight         836.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C B S H O'
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                   10.9669(3)
_cell_length_b                   11.1772(2)
_cell_length_c                   19.4756(7)
_cell_angle_alpha                86.670(2)
_cell_angle_beta                 85.723(2)
_cell_angle_gamma                71.102(2)
_cell_volume                     2250.87(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15074
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0270
_cell_measurement_theta_min      2.5980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.480
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  43.00   0.50   38.45    --   12.67 -19.00   0.00   92
  2  ω    -12.00  51.00   0.50   38.45    --   12.67 -99.00  60.00  126
  3  ω     31.00  56.00   0.50   38.45    --   12.67-144.00 -21.00   50
  4  ω     15.00  63.00   0.50   38.45    --   12.67-126.00 146.00   96
  5  ω     54.00  90.00   0.50   38.45    --   12.67-179.00 150.00   72
  6  ω    -37.00 -10.00   0.50   38.45    --   12.67 -19.00   0.00   54
  7  ω    -38.00  62.00   0.50   38.45    --  -11.26  77.00 -60.00  200
  8  ω     48.00  91.00   0.50   38.45    --   12.67 179.00 -60.00   86
  9  ω    -15.00  87.00   0.50   38.45    --   12.67  77.00 150.00  204
 10  ω    -82.00   9.00   0.50   38.45    --  -11.26 -57.00-180.00  182
 11  ω    -89.00 -64.00   0.50   38.45    --  -11.26-179.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082938000
_diffrn_orient_matrix_UB_12      0.0069540000
_diffrn_orient_matrix_UB_13      -0.0363143000
_diffrn_orient_matrix_UB_21      0.0017065000
_diffrn_orient_matrix_UB_22      -0.0633787000
_diffrn_orient_matrix_UB_23      -0.0033674000
_diffrn_orient_matrix_UB_31      -0.0679556000
_diffrn_orient_matrix_UB_32      0.0209681000
_diffrn_orient_matrix_UB_33      -0.0023425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                9574
_reflns_number_total             12381
_reflns_odcompleteness_completeness 99.91
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C28(H28), C24(H24), C1(H1), C8(H8), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C34(H34A,H34B,
 H34C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C)
;
_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
S3 S 0.29656(7) 0.42987(7) 0.34073(4) 0.02723(16) Uani 1 1 d . . . . .
S4 S 0.59286(7) 0.74166(7) 0.14697(4) 0.02711(16) Uani 1 1 d . . . . .
S1 S 0.87156(8) 0.41592(8) 0.11121(4) 0.03563(19) Uani 1 1 d . . . . .
S2 S 0.66852(9) 0.12396(8) 0.37084(4) 0.0391(2) Uani 1 1 d . . . . .
O5 O 0.03794(18) 0.70295(19) 0.17419(11) 0.0277(4) Uani 1 1 d . . . . .
O4 O 0.4799(2) 0.14877(18) 0.16189(11) 0.0301(5) Uani 1 1 d . . . . .
O1 O 0.69005(18) 0.50328(19) 0.35788(11) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.86653(19) 0.5669(2) 0.33153(10) 0.0295(4) Uani 1 1 d . . . . .
O7 O 0.27079(19) 0.82890(18) 0.35523(10) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.4857(2) 0.35080(18) 0.14940(10) 0.0285(4) Uani 1 1 d . . . . .
O8 O 0.3010(2) 1.01067(18) 0.30877(11) 0.0311(5) Uani 1 1 d . . . . .
O6 O 0.15756(19) 0.83270(19) 0.18685(11) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.3573(2) 0.6000(2) 0.26662(13) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.4341(2) 0.6765(2) 0.23134(13) 0.0188(5) Uani 1 1 d . . . . .
C27 C 0.4206(2) 0.8048(2) 0.24626(14) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.2239(2) 0.6194(2) 0.25516(14) 0.0213(5) Uani 1 1 d . . . . .
C25 C 0.5242(3) 0.6307(2) 0.17906(14) 0.0233(5) Uani 1 1 d . . . . .
H25 H 0.546258 0.547638 0.162478 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1801(3) 0.5321(3) 0.29250(15) 0.0252(6) Uani 1 1 d . . . . .
H21 H 0.094741 0.528839 0.291702 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5010(3) 0.8513(2) 0.20337(14) 0.0232(5) Uani 1 1 d . . . . .
H28 H 0.505157 0.934745 0.204887 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7091(3) 0.2593(2) 0.26596(15) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.4082(3) 0.5016(2) 0.31131(14) 0.0230(5) Uani 1 1 d . . . . .
H24 H 0.494730 0.475641 0.324651 0.028 Uiso 1 1 calc R U . . .
C29 C -0.0284(3) 0.8220(3) 0.13834(15) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.7679(2) 0.3376(3) 0.21954(15) 0.0240(5) Uani 1 1 d . . . . .
C7 C 0.6112(3) 0.2076(2) 0.24773(14) 0.0231(5) Uani 1 1 d . . . . .
C16 C 0.3764(3) 0.2155(3) 0.11650(15) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.8167(3) 0.4344(3) 0.24179(15) 0.0250(6) Uani 1 1 d . . . . .
C10 C 0.7977(3) 0.6395(3) 0.39043(15) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.8764(3) 0.4810(3) 0.18785(16) 0.0296(6) Uani 1 1 d . . . . .
H1 H 0.916685 0.543458 0.192412 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1753(3) 0.9318(3) 0.39118(15) 0.0260(6) Uani 1 1 d . . . . .
C30 C 0.0793(3) 0.8862(3) 0.12854(16) 0.0290(6) Uani 1 1 d . . . . .
C9 C 0.7087(3) 0.5617(3) 0.41950(15) 0.0277(6) Uani 1 1 d . . . . .
C36 C 0.2289(3) 1.0447(3) 0.37500(16) 0.0304(6) Uani 1 1 d . . . . .
C8 C 0.5831(3) 0.1320(3) 0.30008(15) 0.0292(6) Uani 1 1 d . . . . .
H8 H 0.522343 0.088387 0.297312 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7909(3) 0.3207(3) 0.15023(16) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.764779 0.262143 0.126376 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0476(3) 0.9499(3) 0.36026(17) 0.0330(7) Uani 1 1 d . . . . .
H37A H -0.021303 1.013509 0.385731 0.049 Uiso 1 1 calc R U . . .
H37B H 0.029368 0.869437 0.363172 0.049 Uiso 1 1 calc R U . . .
H37C H 0.052210 0.978326 0.311873 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4180(3) 0.3326(3) 0.09110(16) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.7480(3) 0.2206(3) 0.33097(17) 0.0325(7) Uani 1 1 d . . . . .
H5 H 0.811938 0.244562 0.351716 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0752(3) 0.7924(3) 0.07201(17) 0.0380(7) Uani 1 1 d . . . . .
H31A H -0.110855 0.870877 0.044696 0.057 Uiso 1 1 calc R U . . .
H31B H -0.142283 0.752651 0.082897 0.057 Uiso 1 1 calc R U . . .
H31C H -0.002736 0.734418 0.045583 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7736(3) 0.4539(3) 0.46919(17) 0.0385(7) Uani 1 1 d . . . . .
H12A H 0.858808 0.405437 0.449260 0.058 Uiso 1 1 calc R U . . .
H12B H 0.720428 0.398370 0.477568 0.058 Uiso 1 1 calc R U . . .
H12C H 0.783331 0.488420 0.512821 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0313(3) 1.0287(3) 0.13238(19) 0.0401(8) Uani 1 1 d . . . . .
H34A H -0.029673 1.065075 0.096532 0.060 Uiso 1 1 calc R U . . .
H34B H 0.104550 1.061044 0.125346 0.060 Uiso 1 1 calc R U . . .
H34C H -0.012101 1.052437 0.177751 0.060 Uiso 1 1 calc R U . . .
C32 C -0.1420(3) 0.8931(3) 0.18554(18) 0.0396(8) Uani 1 1 d . . . . .
H32A H -0.110224 0.912657 0.227830 0.059 Uiso 1 1 calc R U . . .
H32B H -0.197462 0.840643 0.197119 0.059 Uiso 1 1 calc R U . . .
H32C H -0.191636 0.971987 0.162157 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2519(3) 0.2488(4) 0.16154(19) 0.0433(8) Uani 1 1 d . . . . .
H19A H 0.253069 0.309954 0.195327 0.065 Uiso 1 1 calc R U . . .
H19B H 0.243832 0.172004 0.185644 0.065 Uiso 1 1 calc R U . . .
H19C H 0.178383 0.285767 0.132726 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5776(3) 0.6400(3) 0.4501(2) 0.0434(8) Uani 1 1 d . . . . .
H11A H 0.589202 0.687506 0.488401 0.065 Uiso 1 1 calc R U . . .
H11B H 0.528453 0.583817 0.466876 0.065 Uiso 1 1 calc R U . . .
H11C H 0.530397 0.699153 0.414597 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1694(3) 0.8914(3) 0.46694(16) 0.0394(8) Uani 1 1 d . . . . .
H38A H 0.257121 0.857414 0.482837 0.059 Uiso 1 1 calc R U . . .
H38B H 0.127294 0.826000 0.472876 0.059 Uiso 1 1 calc R U . . .
H38C H 0.119861 0.964592 0.493912 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1258(3) 1.1722(3) 0.3655(2) 0.0442(9) Uani 1 1 d . . . . .
H39A H 0.072637 1.168864 0.327839 0.066 Uiso 1 1 calc R U . . .
H39B H 0.167017 1.237339 0.354294 0.066 Uiso 1 1 calc R U . . .
H39C H 0.071280 1.192939 0.408136 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7232(4) 0.7709(3) 0.36267(19) 0.0433(8) Uani 1 1 d . . . . .
H13A H 0.655546 0.765352 0.334084 0.065 Uiso 1 1 calc R U . . .
H13B H 0.782388 0.806310 0.334815 0.065 Uiso 1 1 calc R U . . .
H13C H 0.683787 0.825813 0.401224 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8970(3) 0.6466(4) 0.43930(18) 0.0425(8) Uani 1 1 d . . . . .
H14A H 0.852799 0.683425 0.482432 0.064 Uiso 1 1 calc R U . . .
H14B H 0.946195 0.699621 0.417946 0.064 Uiso 1 1 calc R U . . .
H14C H 0.955950 0.561290 0.448969 0.064 Uiso 1 1 calc R U . . .
B2 B 0.5269(3) 0.2376(3) 0.18439(16) 0.0230(6) Uani 1 1 d . . . . .
B1 B 0.7908(3) 0.4996(3) 0.31160(17) 0.0240(6) Uani 1 1 d . . . . .
C17 C 0.3062(4) 0.4527(3) 0.0785(2) 0.0505(10) Uani 1 1 d . . . . .
H17A H 0.253958 0.438640 0.043033 0.076 Uiso 1 1 calc R U . . .
H17B H 0.339914 0.521547 0.063006 0.076 Uiso 1 1 calc R U . . .
H17C H 0.252672 0.475435 0.121340 0.076 Uiso 1 1 calc R U . . .
B4 B 0.3287(3) 0.8821(3) 0.30361(17) 0.0237(6) Uani 1 1 d . . . . .
C33 C 0.1677(3) 0.8461(3) 0.06403(19) 0.0413(8) Uani 1 1 d . . . . .
H33A H 0.193778 0.753962 0.060838 0.062 Uiso 1 1 calc R U . . .
H33B H 0.244523 0.871911 0.066492 0.062 Uiso 1 1 calc R U . . .
H33C H 0.121632 0.886658 0.023277 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3248(3) 1.0519(4) 0.4255(2) 0.0485(9) Uani 1 1 d . . . . .
H40A H 0.279874 1.075385 0.470524 0.073 Uiso 1 1 calc R U . . .
H40B H 0.364657 1.115648 0.408627 0.073 Uiso 1 1 calc R U . . .
H40C H 0.391738 0.969263 0.429851 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3751(4) 0.1279(4) 0.0606(2) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.313779 0.174271 0.026564 0.074 Uiso 1 1 calc R U . . .
H20B H 0.349106 0.056927 0.080904 0.074 Uiso 1 1 calc R U . . .
H20C H 0.461700 0.095513 0.037896 0.074 Uiso 1 1 calc R U . . .
B3 B 0.1389(3) 0.7191(3) 0.20545(17) 0.0242(6) Uani 1 1 d . . . . .
C18 C 0.5170(4) 0.3062(4) 0.03051(18) 0.0543(10) Uani 1 1 d . . . . .
H18A H 0.583408 0.224289 0.038437 0.081 Uiso 1 1 calc R U . . .
H18B H 0.557258 0.373004 0.025642 0.081 Uiso 1 1 calc R U . . .
H18C H 0.474411 0.304222 -0.011688 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C21 1.711(3) . ?
S3 C24 1.717(3) . ?
S4 C25 1.715(3) . ?
S4 C28 1.707(3) . ?
S1 C1 1.710(3) . ?
S1 C4 1.706(3) . ?
S2 C8 1.705(3) . ?
S2 C5 1.715(3) . ?
O5 C29 1.459(3) . ?
O5 B3 1.369(4) . ?
O4 C16 1.467(3) . ?
O4 B2 1.363(3) . ?
O1 C9 1.457(3) . ?
O1 B1 1.365(4) . ?
O2 C10 1.458(4) . ?
O2 B1 1.376(3) . ?
O7 C35 1.454(3) . ?
O7 B4 1.359(4) . ?
O3 C15 1.460(3) . ?
O3 B2 1.358(4) . ?
O8 C36 1.464(3) . ?
O8 B4 1.377(4) . ?
O6 C30 1.455(3) . ?
O6 B3 1.374(4) . ?
C23 C26 1.492(3) . ?
C23 C22 1.441(3) . ?
C23 C24 1.357(4) . ?
C26 C27 1.437(3) . ?
C26 C25 1.363(4) . ?
C27 C28 1.373(4) . ?
C27 B4 1.546(4) . ?
C22 C21 1.371(4) . ?
C22 B3 1.544(4) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C6 C3 1.479(4) . ?
C6 C7 1.447(4) . ?
C6 C5 1.367(4) . ?
C24 H24 0.9500 . ?
C29 C30 1.564(4) . ?
C29 C31 1.517(4) . ?
C29 C32 1.517(4) . ?
C3 C2 1.451(4) . ?
C3 C4 1.367(4) . ?
C7 C8 1.368(4) . ?
C7 B2 1.552(4) . ?
C16 C15 1.562(4) . ?
C16 C19 1.517(5) . ?
C16 C20 1.511(4) . ?
C2 C1 1.364(4) . ?
C2 B1 1.544(4) . ?
C10 C9 1.561(4) . ?
C10 C13 1.521(4) . ?
C10 C14 1.523(4) . ?
C1 H1 0.9500 . ?
C35 C36 1.563(4) . ?
C35 C37 1.514(4) . ?
C35 C38 1.521(4) . ?
C30 C34 1.512(4) . ?
C30 C33 1.523(5) . ?
C9 C12 1.518(4) . ?
C9 C11 1.519(4) . ?
C36 C39 1.517(4) . ?
C36 C40 1.515(5) . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 C17 1.518(5) . ?
C15 C18 1.517(5) . ?
C5 H5 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 S3 C24 91.95(13) . . ?
C28 S4 C25 92.23(13) . . ?
C4 S1 C1 91.37(15) . . ?
C8 S2 C5 91.55(15) . . ?
B3 O5 C29 107.7(2) . . ?
B2 O4 C16 106.7(2) . . ?
B1 O1 C9 107.7(2) . . ?
B1 O2 C10 106.8(2) . . ?
B4 O7 C35 107.1(2) . . ?
B2 O3 C15 106.9(2) . . ?
B4 O8 C36 106.9(2) . . ?
B3 O6 C30 107.2(2) . . ?
C22 C23 C26 123.9(2) . . ?
C24 C23 C26 123.0(2) . . ?
C24 C23 C22 113.1(2) . . ?
C27 C26 C23 125.2(2) . . ?
C25 C26 C23 122.2(2) . . ?
C25 C26 C27 112.6(2) . . ?
C26 C27 B4 125.1(2) . . ?
C28 C27 C26 111.6(2) . . ?
C28 C27 B4 123.4(2) . . ?
C23 C22 B3 126.4(2) . . ?
C21 C22 C23 111.0(2) . . ?
C21 C22 B3 122.5(2) . . ?
S4 C25 H25 124.2 . . ?
C26 C25 S4 111.56(19) . . ?
C26 C25 H25 124.2 . . ?
S3 C21 H21 123.8 . . ?
C22 C21 S3 112.4(2) . . ?
C22 C21 H21 123.8 . . ?
S4 C28 H28 124.0 . . ?
C27 C28 S4 112.0(2) . . ?
C27 C28 H28 124.0 . . ?
C7 C6 C3 125.2(3) . . ?
C5 C6 C3 122.9(3) . . ?
C5 C6 C7 111.8(3) . . ?
S3 C24 H24 124.2 . . ?
C23 C24 S3 111.6(2) . . ?
C23 C24 H24 124.2 . . ?
O5 C29 C30 102.0(2) . . ?
O5 C29 C31 108.5(2) . . ?
O5 C29 C32 107.1(2) . . ?
C31 C29 C30 114.9(2) . . ?
C31 C29 C32 110.4(2) . . ?
C32 C29 C30 113.2(3) . . ?
C2 C3 C6 124.9(3) . . ?
C4 C3 C6 123.3(2) . . ?
C4 C3 C2 111.7(3) . . ?
C6 C7 B2 130.2(2) . . ?
C8 C7 C6 111.3(2) . . ?
C8 C7 B2 118.0(2) . . ?
O4 C16 C15 101.3(2) . . ?
O4 C16 C19 106.2(2) . . ?
O4 C16 C20 108.4(3) . . ?
C19 C16 C15 113.8(3) . . ?
C20 C16 C15 114.8(3) . . ?
C20 C16 C19 111.3(3) . . ?
C3 C2 B1 128.7(3) . . ?
C1 C2 C3 110.9(3) . . ?
C1 C2 B1 119.6(2) . . ?
O2 C10 C9 102.4(2) . . ?
O2 C10 C13 107.0(2) . . ?
O2 C10 C14 108.1(2) . . ?
C13 C10 C9 113.3(3) . . ?
C13 C10 C14 110.6(3) . . ?
C14 C10 C9 114.7(3) . . ?
S1 C1 H1 123.4 . . ?
C2 C1 S1 113.2(2) . . ?
C2 C1 H1 123.4 . . ?
O7 C35 C36 102.5(2) . . ?
O7 C35 C37 106.6(2) . . ?
O7 C35 C38 107.7(2) . . ?
C37 C35 C36 113.8(2) . . ?
C37 C35 C38 110.5(2) . . ?
C38 C35 C36 115.0(3) . . ?
O6 C30 C29 102.2(2) . . ?
O6 C30 C34 108.9(2) . . ?
O6 C30 C33 106.3(2) . . ?
C34 C30 C29 114.8(2) . . ?
C34 C30 C33 110.5(3) . . ?
C33 C30 C29 113.4(3) . . ?
O1 C9 C10 101.9(2) . . ?
O1 C9 C12 106.3(2) . . ?
O1 C9 C11 108.7(2) . . ?
C12 C9 C10 113.7(2) . . ?
C12 C9 C11 110.4(3) . . ?
C11 C9 C10 115.0(3) . . ?
O8 C36 C35 102.1(2) . . ?
O8 C36 C39 108.3(3) . . ?
O8 C36 C40 107.0(2) . . ?
C39 C36 C35 114.4(2) . . ?
C40 C36 C35 113.5(3) . . ?
C40 C36 C39 110.8(3) . . ?
S2 C8 H8 123.5 . . ?
C7 C8 S2 113.0(2) . . ?
C7 C8 H8 123.5 . . ?
S1 C4 H4 123.6 . . ?
C3 C4 S1 112.8(2) . . ?
C3 C4 H4 123.6 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C15 C16 102.1(2) . . ?
O3 C15 C17 108.5(3) . . ?
O3 C15 C18 105.7(3) . . ?
C17 C15 C16 114.3(3) . . ?
C18 C15 C16 113.6(3) . . ?
C18 C15 C17 111.6(3) . . ?
S2 C5 H5 123.8 . . ?
C6 C5 S2 112.4(2) . . ?
C6 C5 H5 123.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 B2 C7 120.2(3) . . ?
O3 B2 O4 113.6(3) . . ?
O3 B2 C7 126.0(2) . . ?
O1 B1 O2 112.9(3) . . ?
O1 B1 C2 125.2(2) . . ?
O2 B1 C2 121.8(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 B4 O8 113.5(2) . . ?
O7 B4 C27 123.1(2) . . ?
O8 B4 C27 123.4(3) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 B3 O6 112.6(3) . . ?
O5 B3 C22 123.5(2) . . ?
O6 B3 C22 123.9(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C29 C30 O6 -28.2(3) . . . . ?
O5 C29 C30 C34 -145.9(3) . . . . ?
O5 C29 C30 C33 85.8(3) . . . . ?
O4 C16 C15 O3 -29.7(3) . . . . ?
O4 C16 C15 C17 -146.7(3) . . . . ?
O4 C16 C15 C18 83.7(3) . . . . ?
O2 C10 C9 O1 -28.1(3) . . . . ?
O2 C10 C9 C12 85.9(3) . . . . ?
O2 C10 C9 C11 -145.5(3) . . . . ?
O7 C35 C36 O8 27.6(3) . . . . ?
O7 C35 C36 C39 144.3(3) . . . . ?
O7 C35 C36 C40 -87.1(3) . . . . ?
C23 C26 C27 C28 -177.6(2) . . . . ?
C23 C26 C27 B4 3.0(4) . . . . ?
C23 C26 C25 S4 178.1(2) . . . . ?
C23 C22 C21 S3 0.4(3) . . . . ?
C23 C22 B3 O5 151.1(3) . . . . ?
C23 C22 B3 O6 -27.7(4) . . . . ?
C26 C23 C22 C21 177.6(2) . . . . ?
C26 C23 C22 B3 0.5(4) . . . . ?
C26 C23 C24 S3 -177.94(19) . . . . ?
C26 C27 C28 S4 -0.9(3) . . . . ?
C26 C27 B4 O7 14.3(4) . . . . ?
C26 C27 B4 O8 -168.0(3) . . . . ?
C27 C26 C25 S4 -0.4(3) . . . . ?
C22 C23 C26 C27 73.7(4) . . . . ?
C22 C23 C26 C25 -104.5(3) . . . . ?
C22 C23 C24 S3 0.0(3) . . . . ?
C25 S4 C28 C27 0.6(2) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C25 C26 C27 B4 -178.6(3) . . . . ?
C21 S3 C24 C23 0.2(2) . . . . ?
C21 C22 B3 O5 -25.7(4) . . . . ?
C21 C22 B3 O6 155.4(3) . . . . ?
C28 S4 C25 C26 -0.1(2) . . . . ?
C28 C27 B4 O7 -165.0(3) . . . . ?
C28 C27 B4 O8 12.6(4) . . . . ?
C6 C3 C2 C1 174.0(3) . . . . ?
C6 C3 C2 B1 -16.2(4) . . . . ?
C6 C3 C4 S1 -174.9(2) . . . . ?
C6 C7 C8 S2 1.3(3) . . . . ?
C6 C7 B2 O4 153.6(3) . . . . ?
C6 C7 B2 O3 -31.0(5) . . . . ?
C24 S3 C21 C22 -0.4(2) . . . . ?
C24 C23 C26 C27 -108.6(3) . . . . ?
C24 C23 C26 C25 73.2(4) . . . . ?
C24 C23 C22 C21 -0.3(3) . . . . ?
C24 C23 C22 B3 -177.4(3) . . . . ?
C29 O5 B3 O6 -7.9(3) . . . . ?
C29 O5 B3 C22 173.1(3) . . . . ?
C3 C6 C7 C8 175.6(3) . . . . ?
C3 C6 C7 B2 -12.4(5) . . . . ?
C3 C6 C5 S2 -176.7(2) . . . . ?
C3 C2 C1 S1 1.8(3) . . . . ?
C3 C2 B1 O1 -19.3(5) . . . . ?
C3 C2 B1 O2 164.2(3) . . . . ?
C7 C6 C3 C2 150.1(3) . . . . ?
C7 C6 C3 C4 -34.6(4) . . . . ?
C7 C6 C5 S2 -0.3(3) . . . . ?
C16 O4 B2 O3 -12.3(3) . . . . ?
C16 O4 B2 C7 163.7(3) . . . . ?
C2 C3 C4 S1 0.9(3) . . . . ?
C10 O2 B1 O1 -10.4(3) . . . . ?
C10 O2 B1 C2 166.5(3) . . . . ?
C1 S1 C4 C3 0.1(2) . . . . ?
C1 C2 B1 O1 149.7(3) . . . . ?
C1 C2 B1 O2 -26.7(4) . . . . ?
C35 O7 B4 O8 12.2(3) . . . . ?
C35 O7 B4 C27 -170.0(3) . . . . ?
C30 O6 B3 O5 -11.7(3) . . . . ?
C30 O6 B3 C22 167.2(3) . . . . ?
C9 O1 B1 O2 -9.2(3) . . . . ?
C9 O1 B1 C2 174.1(3) . . . . ?
C36 O8 B4 O7 7.0(3) . . . . ?
C36 O8 B4 C27 -170.8(3) . . . . ?
C8 S2 C5 C6 0.9(3) . . . . ?
C8 C7 B2 O4 -34.9(4) . . . . ?
C8 C7 B2 O3 140.6(3) . . . . ?
C4 S1 C1 C2 -1.1(2) . . . . ?
C4 C3 C2 C1 -1.8(3) . . . . ?
C4 C3 C2 B1 168.1(3) . . . . ?
C37 C35 C36 O8 -87.0(3) . . . . ?
C37 C35 C36 C39 29.7(4) . . . . ?
C37 C35 C36 C40 158.2(3) . . . . ?
C15 O3 B2 O4 -8.4(3) . . . . ?
C15 O3 B2 C7 175.9(3) . . . . ?
C5 S2 C8 C7 -1.2(2) . . . . ?
C5 C6 C3 C2 -34.0(4) . . . . ?
C5 C6 C3 C4 141.2(3) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 B2 171.4(3) . . . . ?
C31 C29 C30 O6 -145.3(3) . . . . ?
C31 C29 C30 C34 97.0(3) . . . . ?
C31 C29 C30 C33 -31.3(4) . . . . ?
C32 C29 C30 O6 86.6(3) . . . . ?
C32 C29 C30 C34 -31.2(4) . . . . ?
C32 C29 C30 C33 -159.4(3) . . . . ?
C19 C16 C15 O3 83.8(3) . . . . ?
C19 C16 C15 C17 -33.2(4) . . . . ?
C19 C16 C15 C18 -162.9(3) . . . . ?
C38 C35 C36 O8 144.1(3) . . . . ?
C38 C35 C36 C39 -99.2(3) . . . . ?
C38 C35 C36 C40 29.4(3) . . . . ?
C13 C10 C9 O1 86.8(3) . . . . ?
C13 C10 C9 C12 -159.3(3) . . . . ?
C13 C10 C9 C11 -30.6(4) . . . . ?
C14 C10 C9 O1 -145.0(3) . . . . ?
C14 C10 C9 C12 -31.0(4) . . . . ?
C14 C10 C9 C11 97.7(3) . . . . ?
B2 O4 C16 C15 25.7(3) . . . . ?
B2 O4 C16 C19 -93.4(3) . . . . ?
B2 O4 C16 C20 146.9(3) . . . . ?
B2 O3 C15 C16 23.7(3) . . . . ?
B2 O3 C15 C17 144.8(3) . . . . ?
B2 O3 C15 C18 -95.3(3) . . . . ?
B2 C7 C8 S2 -171.8(2) . . . . ?
B1 O1 C9 C10 23.0(3) . . . . ?
B1 O1 C9 C12 -96.3(3) . . . . ?
B1 O1 C9 C11 144.9(3) . . . . ?
B1 O2 C10 C9 23.8(3) . . . . ?
B1 O2 C10 C13 -95.7(3) . . . . ?
B1 O2 C10 C14 145.2(3) . . . . ?
B1 C2 C1 S1 -169.0(2) . . . . ?
B4 O7 C35 C36 -24.5(3) . . . . ?
B4 O7 C35 C37 95.3(3) . . . . ?
B4 O7 C35 C38 -146.1(3) . . . . ?
B4 O8 C36 C35 -21.4(3) . . . . ?
B4 O8 C36 C39 -142.5(3) . . . . ?
B4 O8 C36 C40 98.1(3) . . . . ?
B4 C27 C28 S4 178.6(2) . . . . ?
C20 C16 C15 O3 -146.3(3) . . . . ?
C20 C16 C15 C17 96.8(4) . . . . ?
C20 C16 C15 C18 -32.9(4) . . . . ?
B3 O5 C29 C30 22.4(3) . . . . ?
B3 O5 C29 C31 144.1(3) . . . . ?
B3 O5 C29 C32 -96.7(3) . . . . ?
B3 O6 C30 C29 24.6(3) . . . . ?
B3 O6 C30 C34 146.5(3) . . . . ?
B3 O6 C30 C33 -94.5(3) . . . . ?
B3 C22 C21 S3 177.7(2) . . . . ?

_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.900
####################################################################### 
# 
# 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_yse037b_chcl3hex_1_
_database_code_depnum_ccdc_archive 'CCDC 2281497'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H10 S5'
_chemical_formula_sum            'C20 H10 S5'
_chemical_formula_weight         410.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.1542(5)
_cell_length_b                   10.6118(3)
_cell_length_c                   13.9023(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.303(4)
_cell_angle_gamma                90
_cell_volume                     1711.94(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.2780
_cell_measurement_theta_min      2.6400
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.212
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  63.00   0.50    0.45    --  -11.26  62.00-102.00  194
  2  ω     57.00  86.00   0.50    0.45    --   12.67 179.00-180.00   58
  3  ω    -76.00  10.00   0.50    0.45    --  -11.26 -62.00 120.00  172
  4  ω    -90.00 -60.00   0.50    0.45    --  -11.26-179.00-150.00   60
  5  ω    -87.00 -45.00   0.50    0.45    --  -11.26-179.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0377664000
_diffrn_orient_matrix_UB_12      0.0479788000
_diffrn_orient_matrix_UB_13      0.0262296000
_diffrn_orient_matrix_UB_21      0.0215056000
_diffrn_orient_matrix_UB_22      0.0074200000
_diffrn_orient_matrix_UB_23      -0.0418200000
_diffrn_orient_matrix_UB_31      -0.0429998000
_diffrn_orient_matrix_UB_32      0.0458963000
_diffrn_orient_matrix_UB_33      -0.0205227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2069
_reflns_number_total             2289
_reflns_odcompleteness_completeness 99.90
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.072
_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)+(0.0373P)²+1.9574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C10(H10), C6(H6), C1(H1)
;
_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
S3 S 0.74326(3) 0.95877(4) 0.73366(3) 0.01913(11) Uani 1 1 d . . . . .
S2 S 0.41725(3) 0.74712(4) 0.31394(3) 0.02138(11) Uani 1 1 d . . . . .
S1 S 0.750000 0.32016(5) 0.500000 0.02738(15) Uani 1 2 d S T P . .
C8 C 0.65662(12) 0.84475(12) 0.56576(11) 0.0129(3) Uani 1 1 d . . . . .
C4 C 0.60204(12) 0.65447(13) 0.43823(11) 0.0136(3) Uani 1 1 d . . . . .
C5 C 0.58131(12) 0.77389(13) 0.47916(11) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.73705(12) 0.93496(13) 0.54855(10) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.65183(13) 0.84734(13) 0.66250(11) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.603808 0.794064 0.687553 0.020 Uiso 1 1 calc R U . . .
C3 C 0.51802(13) 0.63082(14) 0.34836(12) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.516546 0.556859 0.309495 0.021 Uiso 1 1 calc R U . . .
C10 C 0.78931(13) 1.00306(14) 0.63309(11) 0.0161(3) Uani 1 1 d . . . . .
H10 H 0.844601 1.067344 0.636002 0.019 Uiso 1 1 calc R U . . .
C2 C 0.68780(12) 0.55340(13) 0.47940(11) 0.0147(3) Uani 1 1 d . . . . .
C6 C 0.48395(12) 0.83216(14) 0.41932(12) 0.0174(3) Uani 1 1 d . . . . .
H6 H 0.456743 0.911193 0.434940 0.021 Uiso 1 1 calc R U . . .
C1 C 0.64531(14) 0.43187(14) 0.46852(13) 0.0208(3) Uani 1 1 d . . . . .
H1 H 0.565396 0.412631 0.445672 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 C7 1.7198(15) . ?
S3 C10 1.7189(16) . ?
S2 C3 1.7039(16) . ?
S2 C6 1.7063(15) . ?
S1 C1 1.6984(16) . ?
S1 C1 1.6984(16) 2_656 ?
C8 C5 1.4822(19) . ?
C8 C9 1.4382(19) . ?
C8 C7 1.364(2) . ?
C4 C5 1.4418(19) . ?
C4 C3 1.381(2) . ?
C4 C2 1.486(2) . ?
C5 C6 1.375(2) . ?
C9 C9 1.475(3) 2_656 ?
C9 C10 1.3648(19) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C2 C2 1.449(3) 2_656 ?
C2 C1 1.381(2) . ?
C6 H6 0.9500 . ?
C1 H1 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
C10 S3 C7 91.78(7) . . ?
C3 S2 C6 91.36(7) . . ?
C1 S1 C1 91.47(11) 2_656 . ?
C9 C8 C5 119.25(13) . . ?
C7 C8 C5 127.88(13) . . ?
C7 C8 C9 112.41(13) . . ?
C5 C4 C2 131.84(13) . . ?
C3 C4 C5 110.35(13) . . ?
C3 C4 C2 117.54(13) . . ?
C4 C5 C8 128.93(13) . . ?
C6 C5 C8 118.42(13) . . ?
C6 C5 C4 112.12(13) . . ?
C8 C9 C9 119.54(12) . 2_656 ?
C10 C9 C8 111.99(13) . . ?
C10 C9 C9 128.10(13) . 2_656 ?
S3 C7 H7 124.1 . . ?
C8 C7 S3 111.80(11) . . ?
C8 C7 H7 124.1 . . ?
S2 C3 H3 123.3 . . ?
C4 C3 S2 113.50(11) . . ?
C4 C3 H3 123.3 . . ?
S3 C10 H10 124.0 . . ?
C9 C10 S3 112.02(11) . . ?
C9 C10 H10 124.0 . . ?
C2 C2 C4 133.01(8) 2_656 . ?
C1 C2 C4 115.80(13) . . ?
C1 C2 C2 110.83(9) . 2_656 ?
S2 C6 H6 123.7 . . ?
C5 C6 S2 112.67(11) . . ?
C5 C6 H6 123.7 . . ?
S1 C1 H1 123.3 . . ?
C2 C1 S1 113.37(12) . . ?
C2 C1 H1 123.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C5 C6 S2 171.75(11) . . . . ?
C8 C9 C10 S3 0.42(16) . . . . ?
C4 C5 C6 S2 -0.61(17) . . . . ?
C4 C2 C1 S1 170.88(11) . . . . ?
C5 C8 C9 C9 -14.1(2) . . . 2_656 ?
C5 C8 C9 C10 172.34(12) . . . . ?
C5 C8 C7 S3 -171.74(12) . . . . ?
C5 C4 C3 S2 -0.17(16) . . . . ?
C5 C4 C2 C2 -53.2(3) . . . 2_656 ?
C5 C4 C2 C1 134.53(16) . . . . ?
C9 C8 C5 C4 90.44(18) . . . . ?
C9 C8 C5 C6 -80.46(17) . . . . ?
C9 C8 C7 S3 0.35(16) . . . . ?
C9 C9 C10 S3 -172.42(11) 2_656 . . . ?
C7 S3 C10 C9 -0.20(12) . . . . ?
C7 C8 C5 C4 -97.95(19) . . . . ?
C7 C8 C5 C6 91.15(19) . . . . ?
C7 C8 C9 C9 173.03(13) . . . 2_656 ?
C7 C8 C9 C10 -0.50(18) . . . . ?
C3 S2 C6 C5 0.44(13) . . . . ?
C3 C4 C5 C8 -170.86(14) . . . . ?
C3 C4 C5 C6 0.49(18) . . . . ?
C3 C4 C2 C2 133.5(2) . . . 2_656 ?
C3 C4 C2 C1 -38.8(2) . . . . ?
C10 S3 C7 C8 -0.09(12) . . . . ?
C2 C4 C5 C8 15.4(3) . . . . ?
C2 C4 C5 C6 -173.24(15) . . . . ?
C2 C4 C3 S2 174.57(10) . . . . ?
C2 C2 C1 S1 -3.1(2) 2_656 . . . ?
C6 S2 C3 C4 -0.14(12) . . . . ?
C1 S1 C1 C2 1.19(8) 2_656 . . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_sna_252_b_thf_pentane_1_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2281498'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 S6'
_chemical_formula_sum            'C24 H12 S6'
_chemical_formula_weight         492.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.6292(10)
_cell_length_b                   12.2216(5)
_cell_length_c                   14.3297(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.598(10)
_cell_angle_gamma                90
_cell_volume                     2115.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0390
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.889
_diffrn_reflns_theta_min         3.423
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    6.23    --    8.59-128.00-115.00   52
  2  ω     -9.00  32.00   0.50    6.23    --   -7.26 -99.00 -90.00   82
  3  ω    -28.00  67.00   0.50    6.23    --   -7.26  57.00  60.00  190
  4  ω     31.00  69.00   0.50    6.23    --    8.59-141.00  73.00   76
  5  ω    -28.00  25.00   0.50    6.23    --    8.59 -57.00-120.00  106
  6  ω    -57.00 -32.00   0.50    6.23    --    8.59 -57.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242822000
_diffrn_orient_matrix_UB_12      0.0116563000
_diffrn_orient_matrix_UB_13      -0.0546721000
_diffrn_orient_matrix_UB_21      -0.0023801000
_diffrn_orient_matrix_UB_22      -0.0567709000
_diffrn_orient_matrix_UB_23      -0.0110724000
_diffrn_orient_matrix_UB_31      -0.0534269000
_diffrn_orient_matrix_UB_32      -0.0027560000
_diffrn_orient_matrix_UB_33      -0.0031304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1920
_reflns_number_total             2457
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.030
_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)+(0.0627P)²+2.8304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C10(H10), C3(H3), C2(H2)
;
_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
S2 S 0.82508(4) 0.48408(4) 0.66117(4) 0.01977(16) Uani 1 1 d . . . . .
S3 S 0.82711(4) 1.01355(4) 0.65980(4) 0.01927(16) Uani 1 1 d . . . . .
S1 S 0.38496(5) 0.75132(4) 0.50156(5) 0.02298(17) Uani 1 1 d . . . . .
C8 C 0.79895(16) 0.69032(16) 0.62809(15) 0.0143(4) Uani 1 1 d . . . . .
C9 C 0.82304(16) 0.80733(16) 0.62845(15) 0.0139(4) Uani 1 1 d . . . . .
C4 C 0.58342(16) 0.70467(16) 0.53540(16) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.68945(16) 0.64446(16) 0.58255(15) 0.0148(4) Uani 1 1 d . . . . .
C12 C 0.89434(16) 0.85252(16) 0.58903(15) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.69308(17) 0.53310(17) 0.59438(16) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.629078 0.487992 0.568242 0.021 Uiso 1 1 calc R U . . .
C1 C 0.54549(16) 0.79230(17) 0.45866(17) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.87936(17) 0.61233(16) 0.67412(16) 0.0180(4) Uani 1 1 d . . . . .
H7 H 0.956420 0.627825 0.709190 0.022 Uiso 1 1 calc R U . . .
C11 C 0.90294(16) 0.96369(17) 0.60159(16) 0.0180(4) Uani 1 1 d . . . . .
H11 H 0.946169 1.008278 0.580376 0.022 Uiso 1 1 calc R U . . .
C10 C 0.78126(16) 0.88580(17) 0.66820(16) 0.0172(4) Uani 1 1 d . . . . .
H10 H 0.732437 0.870963 0.697109 0.021 Uiso 1 1 calc R U . . .
C3 C 0.50388(17) 0.67713(17) 0.56523(17) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.514223 0.622409 0.616061 0.023 Uiso 1 1 calc R U . . .
C2 C 0.43873(17) 0.82288(17) 0.43328(18) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.399126 0.877968 0.383069 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C6 1.708(2) . ?
S2 C7 1.706(2) . ?
S3 C11 1.713(2) . ?
S3 C10 1.707(2) . ?
S1 C3 1.706(2) . ?
S1 C2 1.710(2) . ?
C8 C9 1.467(3) . ?
C8 C5 1.437(3) . ?
C8 C7 1.369(3) . ?
C9 C12 1.441(3) . ?
C9 C10 1.367(3) . ?
C4 C5 1.477(3) . ?
C4 C1 1.448(3) . ?
C4 C3 1.379(3) . ?
C5 C6 1.370(3) . ?
C12 C1 1.483(3) 2_656 ?
C12 C11 1.368(3) . ?
C6 H6 0.9500 . ?
C1 C2 1.378(3) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C2 H2 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
C7 S2 C6 91.70(10) . . ?
C10 S3 C11 91.85(10) . . ?
C3 S1 C2 91.43(10) . . ?
C5 C8 C9 124.44(18) . . ?
C7 C8 C9 123.31(18) . . ?
C7 C8 C5 112.23(18) . . ?
C12 C9 C8 124.24(17) . . ?
C10 C9 C8 123.34(17) . . ?
C10 C9 C12 112.41(18) . . ?
C1 C4 C5 130.18(17) . . ?
C3 C4 C5 118.67(18) . . ?
C3 C4 C1 111.15(18) . . ?
C8 C5 C4 127.13(18) . . ?
C6 C5 C8 111.15(18) . . ?
C6 C5 C4 121.56(18) . . ?
C9 C12 C1 127.41(17) . 2_656 ?
C11 C12 C9 111.16(17) . . ?
C11 C12 C1 121.42(17) . 2_656 ?
S2 C6 H6 123.6 . . ?
C5 C6 S2 112.73(16) . . ?
C5 C6 H6 123.6 . . ?
C4 C1 C12 129.63(17) . 2_656 ?
C2 C1 C4 111.27(18) . . ?
C2 C1 C12 119.04(19) . 2_656 ?
S2 C7 H7 123.9 . . ?
C8 C7 S2 112.16(15) . . ?
C8 C7 H7 123.9 . . ?
S3 C11 H11 123.7 . . ?
C12 C11 S3 112.53(15) . . ?
C12 C11 H11 123.7 . . ?
S3 C10 H10 124.0 . . ?
C9 C10 S3 112.05(15) . . ?
C9 C10 H10 124.0 . . ?
S1 C3 H3 123.4 . . ?
C4 C3 S1 113.14(16) . . ?
C4 C3 H3 123.4 . . ?
S1 C2 H2 123.5 . . ?
C1 C2 S1 112.98(17) . . ?
C1 C2 H2 123.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C12 C1 0.5(3) . . . 2_656 ?
C8 C9 C12 C11 -178.78(19) . . . . ?
C8 C9 C10 S3 178.60(15) . . . . ?
C8 C5 C6 S2 1.2(2) . . . . ?
C9 C8 C5 C4 -4.4(3) . . . . ?
C9 C8 C5 C6 -179.92(17) . . . . ?
C9 C8 C7 S2 179.58(15) . . . . ?
C9 C12 C11 S3 0.1(2) . . . . ?
C4 C5 C6 S2 -174.55(14) . . . . ?
C4 C1 C2 S1 1.5(2) . . . . ?
C5 C8 C9 C12 -125.9(2) . . . . ?
C5 C8 C9 C10 55.2(3) . . . . ?
C5 C8 C7 S2 1.2(2) . . . . ?
C5 C4 C1 C12 -5.1(4) . . . 2_656 ?
C5 C4 C1 C2 177.9(2) . . . . ?
C5 C4 C3 S1 -178.39(15) . . . . ?
C12 C9 C10 S3 -0.4(2) . . . . ?
C12 C1 C2 S1 -175.91(15) 2_656 . . . ?
C6 S2 C7 C8 -0.41(16) . . . . ?
C1 C4 C5 C8 48.6(3) . . . . ?
C1 C4 C5 C6 -136.3(2) . . . . ?
C1 C4 C3 S1 1.4(2) . . . . ?
C1 C12 C11 S3 -179.26(15) 2_656 . . . ?
C7 S2 C6 C5 -0.50(16) . . . . ?
C7 C8 C9 C12 55.8(3) . . . . ?
C7 C8 C9 C10 -123.0(2) . . . . ?
C7 C8 C5 C4 173.95(18) . . . . ?
C7 C8 C5 C6 -1.5(2) . . . . ?
C11 S3 C10 C9 0.38(17) . . . . ?
C10 S3 C11 C12 -0.26(17) . . . . ?
C10 C9 C12 C1 179.50(19) . . . 2_656 ?
C10 C9 C12 C11 0.2(3) . . . . ?
C3 S1 C2 C1 -0.62(18) . . . . ?
C3 C4 C5 C8 -131.7(2) . . . . ?
C3 C4 C5 C6 43.4(3) . . . . ?
C3 C4 C1 C12 175.23(19) . . . 2_656 ?
C3 C4 C1 C2 -1.8(3) . . . . ?
C2 S1 C3 C4 -0.47(17) . . . . ?

_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 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.922
