# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_exp_795_a
_database_code_depnum_ccdc_archive 'CCDC 2142732'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        '[4]heliceneCOOH'
_chemical_formula_moiety         'C19 H12 O2'
_chemical_formula_sum            'C19 H12 O2'
_chemical_formula_weight         272.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H45 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   15.8603(15)
_cell_length_b                   3.7729(4)
_cell_length_c                   22.243(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 102.306(10)
_cell_angle_gamma                90.0
_cell_volume                     1300.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    149.4(4)
_cell_measurement_theta_max      72.5650
_cell_measurement_theta_min      4.4430
_cell_oxdiff_angle_alpha         90.138(10)
_cell_oxdiff_angle_beta          102.240(10)
_cell_oxdiff_angle_gamma         89.978(11)
_cell_oxdiff_length_a            15.860(2)
_cell_oxdiff_length_b            3.7686(5)
_cell_oxdiff_length_c            22.263(2)
_cell_oxdiff_measurement_reflns_used 1288
_cell_oxdiff_volume              1300.4(3)
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -1 0.0632
1 -2 1 0.0632
-1 0 -1 0.0540
1 0 1 0.0540
10 0 1 0.0248
-10 0 -1 0.0248
-2 0 14 0.0955
2 0 -14 0.0955
-2 -2 2 0.0567

_exptl_crystal_preparation       'slow evaporation of CHCl3/MeOH'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0115 1.9955 -0.9522 0.0751 0.2401 -0.7870
1.0115 -1.9955 0.9522 -0.0751 -0.2401 0.7870
-1.0004 0.0007 -1.0014 0.0412 0.1258 0.0197
1.0004 -0.0007 1.0014 -0.0412 -0.1258 -0.0197
9.9865 -0.0032 1.0021 -0.7161 -0.7006 -0.1282
-9.9865 0.0032 -1.0021 0.7161 0.7006 0.1282
-1.9703 -0.0053 14.0187 0.6232 -0.7389 -0.0827
1.9703 0.0053 -14.0187 -0.6232 0.7389 0.0827
-1.9820 -1.9950 1.9533 0.1836 -0.1104 0.8155

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4013
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.793
_diffrn_reflns_theta_min         2.852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 114.00   1.00    2.50    --   42.49  38.00 -60.00   79
  2  ω     19.00 106.00   1.00    2.50    --   42.49  57.00-150.00   87
  3  ω     63.00 154.00   1.00   17.50    --  103.99  15.00-120.00   91
  4  ω     38.00  89.00   1.00   17.50    --  103.99 -94.00-120.00   51
  5  ω     29.00 125.00   1.00   17.50    --  103.99 -30.00  30.00   96
  6  ω     34.00 115.00   1.00   17.50    --  103.99 -77.00 -90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0751040000
_diffrn_orient_matrix_UB_12      0.0157622000
_diffrn_orient_matrix_UB_13      0.0339080000
_diffrn_orient_matrix_UB_21      -0.0639502000
_diffrn_orient_matrix_UB_22      0.0584758000
_diffrn_orient_matrix_UB_23      -0.0616734000
_diffrn_orient_matrix_UB_31      -0.0121910000
_diffrn_orient_matrix_UB_32      -0.4042820000
_diffrn_orient_matrix_UB_33      -0.0077684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2057
_reflns_number_total             2506
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.104
_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)+(0.1141P)²+4.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2849
_refine_ls_wR_factor_ref         0.2961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9898(11)
 0.0102(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18)
3.b Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O20(H20)
;
_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
C1 C 0.1447(3) 0.4025(12) 0.2680(2) 0.0324(10) Uani 1 1 d . . . . .
H1 H 0.131482 0.285692 0.302680 0.039 Uiso 1 1 calc R . . . .
C2 C 0.0821(3) 0.4331(13) 0.2156(2) 0.0359(11) Uani 1 1 d . . . . .
H2 H 0.026219 0.339196 0.214458 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0995(4) 0.6020(14) 0.1634(2) 0.0405(12) Uani 1 1 d . . . . .
H3 H 0.054870 0.635003 0.127857 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1818(4) 0.7194(14) 0.1640(2) 0.0414(12) Uani 1 1 d . . . . .
H4 H 0.194352 0.825083 0.128166 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2478(3) 0.6845(13) 0.2174(2) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.2285(3) 0.5394(12) 0.2721(2) 0.0310(10) Uani 1 1 d . . . . .
C7 C 0.3344(4) 0.7780(14) 0.2158(3) 0.0449(13) Uani 1 1 d . . . . .
H7 H 0.346405 0.888096 0.180104 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3989(3) 0.7120(14) 0.2641(3) 0.0434(13) Uani 1 1 d . . . . .
H8 H 0.456594 0.759774 0.260922 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2978(3) 0.5142(12) 0.3270(2) 0.0321(10) Uani 1 1 d . . . . .
C11 C 0.4540(3) 0.4853(15) 0.3695(3) 0.0435(12) Uani 1 1 d . . . . .
H11 H 0.511266 0.525516 0.364592 0.052 Uiso 1 1 calc R . . . .
C12 C 0.4412(3) 0.3474(14) 0.4231(3) 0.0417(12) Uani 1 1 d . . . . .
H12 H 0.489133 0.264211 0.452996 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3566(3) 0.3258(13) 0.4351(2) 0.0356(11) Uani 1 1 d . . . . .
C14 C 0.2848(3) 0.4313(12) 0.3877(2) 0.0320(10) Uani 1 1 d . . . . .
C15 C 0.3435(3) 0.2266(14) 0.4934(2) 0.0378(11) Uani 1 1 d . . . . .
H15 H 0.391427 0.146151 0.523597 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2644(3) 0.2423(13) 0.5079(2) 0.0352(11) Uani 1 1 d . . . . .
H16 H 0.255976 0.160810 0.546653 0.042 Uiso 1 1 calc R . . . .
C17 C 0.1949(3) 0.3839(12) 0.4636(2) 0.0309(10) Uani 1 1 d . . . . .
C18 C 0.2053(3) 0.4759(12) 0.4060(2) 0.0296(10) Uani 1 1 d . . . . .
H18 H 0.157693 0.572744 0.377499 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1094(3) 0.4370(13) 0.47924(19) 0.0312(10) Uani 1 1 d . . . . .
O20 O 0.1004(2) 0.3115(11) 0.53128(15) 0.0414(9) Uani 1 1 d . . . . .
H20 H 0.055(5) 0.385(17) 0.5390(18) 0.062 Uiso 1 1 calc GR . . . .
O21 O 0.0509(2) 0.5962(10) 0.44261(14) 0.0394(9) Uani 1 1 d . . . . .
C9 C 0.3830(3) 0.5718(13) 0.3201(2) 0.0378(11) 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
C1 C2 1.366(7) . ?
C1 C6 1.411(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.375(8) . ?
C4 C5 1.412(8) . ?
C5 C6 1.425(6) . ?
C5 C7 1.426(8) . ?
C6 C10 1.461(7) . ?
C7 C8 1.340(8) . ?
C8 C9 1.425(7) . ?
C10 C14 1.443(7) . ?
C10 C9 1.408(7) . ?
C11 C12 1.354(8) . ?
C11 C9 1.434(8) . ?
C12 C13 1.425(7) . ?
C13 C14 1.433(7) . ?
C13 C15 1.408(7) . ?
C14 C18 1.415(6) . ?
C15 C16 1.363(7) . ?
C16 C17 1.417(6) . ?
C17 C18 1.371(6) . ?
C17 C19 1.484(6) . ?
C19 O20 1.286(5) . ?
C19 O21 1.250(6) . ?

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
C2 C1 C6 121.8(4) . . ?
C1 C2 C3 120.6(5) . . ?
C4 C3 C2 119.4(5) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 C7 120.1(4) . . ?
C6 C5 C7 120.0(5) . . ?
C1 C6 C5 117.1(4) . . ?
C1 C6 C10 124.1(4) . . ?
C5 C6 C10 118.6(4) . . ?
C8 C7 C5 120.6(5) . . ?
C7 C8 C9 121.5(5) . . ?
C14 C10 C6 124.3(4) . . ?
C9 C10 C6 117.9(4) . . ?
C9 C10 C14 117.8(4) . . ?
C12 C11 C9 121.4(5) . . ?
C11 C12 C13 120.6(5) . . ?
C12 C13 C14 118.6(5) . . ?
C15 C13 C12 121.1(4) . . ?
C15 C13 C14 120.1(4) . . ?
C13 C14 C10 119.9(4) . . ?
C18 C14 C10 123.9(4) . . ?
C18 C14 C13 116.0(4) . . ?
C16 C15 C13 122.1(4) . . ?
C15 C16 C17 118.0(4) . . ?
C16 C17 C19 120.1(4) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 C19 118.9(4) . . ?
C17 C18 C14 122.1(4) . . ?
O20 C19 C17 116.3(4) . . ?
O21 C19 C17 120.0(4) . . ?
O21 C19 O20 123.6(4) . . ?
C8 C9 C11 119.9(5) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 C11 119.8(5) . . ?



_ins_header                      
;
TITL exp_795 in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  15.860264   3.772925  22.243169  90.0000 102.3064  90.0000
ZERR    1.00   0.001530   0.000381   0.002441   0.0000   0.0105   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O
UNIT 76.00 45.00 8.00
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id exp_795
_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9898(11)
2 0.0102(11)

####################################################################### 
# 
# 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_exp_1587
_database_code_depnum_ccdc_archive 'CCDC 2142736'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        exp_1587
_chemical_formula_moiety         
'C18 H11 O3 S, 0.31(H2 O), 2(C10 H8 S8), 1(Cl2 O1 S1)'
_chemical_formula_sum            'C38 H27.62 Cl2.01 O4.31 S18'
_chemical_formula_weight         1201.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 O3 S5'
_chemical_oxdiff_usercomment     'purple platelets'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7324(14)
_cell_length_b                   12.7345(13)
_cell_length_c                   16.3097(11)
_cell_angle_alpha                81.224(7)
_cell_angle_beta                 78.147(7)
_cell_angle_gamma                64.043(10)
_cell_volume                     2321.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.2440
_cell_measurement_theta_min      2.7410
_cell_oxdiff_angle_alpha         81.224(7)
_cell_oxdiff_angle_beta          78.147(7)
_cell_oxdiff_angle_gamma         64.043(10)
_cell_oxdiff_length_a            12.7324(14)
_cell_oxdiff_length_b            12.7345(13)
_cell_oxdiff_length_c            16.3097(11)
_cell_oxdiff_measurement_reflns_used 4286
_cell_oxdiff_volume              2321.1(4)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.200
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1225
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0328
4 5 3 0.0401
-1 -5 -3 0.0361
-1 0 0 0.0388
0 -1 5 0.0248
0 1 -5 0.0209
-3 5 3 0.0437

_exptl_crystal_preparation       
'electrocrystalliztion of BEDTTTF with 4helSO3TBA as electrolyte'
_exptl_crystal_recrystallization_method 'in trichloroethane at RT, 1 uA'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.046
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
0.9999 -0.0002 -0.0001 -0.0012 -0.0280 -0.1333
4.0005 5.0002 2.9998 0.1218 0.5650 -0.3407
-1.0009 -5.0009 -3.0001 -0.1254 -0.6490 -0.0593
-0.9999 0.0002 0.0001 0.0012 0.0280 0.1333
0.0003 -0.9995 5.0002 0.5072 -0.0597 0.0272
-0.0003 0.9995 -5.0002 -0.5072 0.0597 -0.0272
-2.9985 5.0018 3.0005 0.1301 0.7609 0.5926

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16435
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.396
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -31.00   1.00    2.62    --  -41.11 125.00  90.00   65
  2  ω      6.00  57.00   1.00    2.62    --   41.11-125.00 -90.00   51
  3  ω      0.00 121.00   1.00    2.62    --   41.11  19.00 150.00  121
  4  ω    -38.00  26.00   1.00    2.62    --   41.11 -19.00 -30.00   64
  5  ω     24.00  91.00   1.00    2.62    --   41.11-125.00   0.00   67
  6  ω     30.00 103.00   1.00   29.07    --  112.00 -94.00   0.00   73
  7  ω     37.00 109.00   1.00   29.07    --  112.00-111.00 -30.00   72
  8  ω     40.00  71.00   1.00   29.07    --  112.00 -61.00   0.00   31
  9  ω     38.00 110.00   1.00   29.07    --  112.00-119.00 145.00   72
 10  ω     84.00 151.00   1.00   29.07    --  112.00  30.00  90.00   67
 11  ω     83.00 155.00   1.00   29.07    --  112.00 111.00  90.00   72
 12  ω     36.00 105.00   1.00   29.07    --  112.00 -77.00 150.00   69
 13  ω    118.00 158.00   1.00   29.07    --  112.00  77.00 -60.00   40
 14  ω     49.00 107.00   1.00   29.07    --  112.00-111.00  90.00   58
 15  ω     83.00 158.00   1.00   29.07    --  112.00  61.00 -90.00   75
 16  ω     84.00 152.00   1.00   29.07    --  112.00  30.00-120.00   68
 17  ω     92.00 119.00   1.00   29.07    --  112.00  61.00-180.00   27
 18  ω    132.00 158.00   1.00   29.07    --  112.00  61.00-180.00   26
 19  ω     36.00 109.00   1.00   29.07    --  112.00-111.00 -90.00   73
 20  ω    113.00 158.00   1.00   29.07    --  112.00  77.00 150.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011799000
_diffrn_orient_matrix_UB_12      -0.0317394000
_diffrn_orient_matrix_UB_13      0.0950903000
_diffrn_orient_matrix_UB_21      -0.0279667000
_diffrn_orient_matrix_UB_22      0.1272645000
_diffrn_orient_matrix_UB_23      0.0135033000
_diffrn_orient_matrix_UB_31      -0.1333318000
_diffrn_orient_matrix_UB_32      0.0314951000
_diffrn_orient_matrix_UB_33      0.0117490000
_diffrn_oxdiff_digest_frames     0159487eea7760733900f76b2e08f49e5d012889291
_diffrn_oxdiff_digest_hkl        01673d5aa9d7281d91dd09c5e6be40a25baf81
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7236
_reflns_number_total             9280
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00025(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.067
_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)+(0.1086P)²+9.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{S10A, S10B, S10C}
{O1B, O1C}
{Cl3B, Cl3A}
{Cl3C, Cl2B}
{Cl2A, Cl2C}
3. Restrained distances
 S10A-O1A = S10B-O1B = S10C-O1C
 1.45 with sigma of 0.02
 S1A-C1A \\sim S1A-C1A' \\sim S2A-C2A \\sim S2A-C2A'
 with sigma of 0.02
 C1A-C2A \\sim C1A'-C2A'
 with sigma of 0.02
 S7A-C7A \\sim S7A-C7A' \\sim S8A-C8A \\sim S8A-C8A'
 with sigma of 0.02
 C7A-C8A \\sim C7A'-C8A'
 with sigma of 0.02
 S2B-C1B \\sim S2B-C1B' \\sim S1B-C2B \\sim S1B-C2B'
 with sigma of 0.02
 C1B-C2B \\sim C1B'-C2B'
 with sigma of 0.02
 S22A-O19A \\sim S22B-O19B \\sim S22A-O20A \\sim S22B-O20B \\sim S22B-O21B
\\sim S22A-O21A
 with sigma of 0.02
 O19A-O20A \\sim O19A-O21A \\sim O20A-O21A \\sim O19B-O20B \\sim O19B-O21B
\\sim O20B-O21B
 with sigma of 0.02
 C15A-O19A \\sim C15B-O19B \\sim C15A-O20A \\sim C15B-O20B \\sim C15B-O21B
\\sim C15A-O21A
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B \\sim Cl2C-Cl3C
 with sigma of 0.02
 C17-C16B \\sim C17-C16A \\sim C16A-C15A \\sim C16B-C15B \\sim C13-C15A \\sim
C13-C15B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1A') \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C2A')
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C7A') \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C8A')
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B') \\sim Ueq, Uanis(C2B')
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O19A) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O21A) \\sim Ueq,
Uanis(S22A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(S22B) \\sim Ueq, Uanis(O19B) \\sim Ueq, Uanis(O20B) \\sim Ueq,
Uanis(O21B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.1
Uanis(O1A) \\sim Ueq, Uanis(S10A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(S10B) \\sim Ueq, Uanis(Cl3B) \\sim Ueq,
Uanis(Cl2B) \\sim Ueq, Uanis(O1C) \\sim Ueq, Uanis(S10C) \\sim Ueq, Uanis(Cl2C)
\\sim Ueq, Uanis(Cl3C) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7A') \\sim Ueq, Uanis(C8A')
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(S10A) = Uanis(S10B) = Uanis(S10C)
Uanis(O1B) = Uanis(O1C)
Uanis(Cl3B) = Uanis(Cl3A)
Uanis(Cl3C) = Uanis(Cl2B)
Uanis(Cl2A) = Uanis(Cl2C)
5. Rigid body (RIGU) restrains
 C1A, C1A', C2A, C2A'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C7A', C8A, C8A'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C2B, C1B', C2B'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19A, O20A, O21A, S22A, C15A, C16A, O1, S22B, O19B, O20B, O21B, C15B, C16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, S10A, Cl2A, Cl3A, O1B, S10B, Cl3B, Cl2B, O1C, S10C, Cl2C, Cl3C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C8A, C7A', C8A'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{S22A, O19A, O20A, O21A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S22B, O19B, O20B, O21B, C15B, C16B}
7. Others
 1*[Sof(O1B)+Sof(S10B)+Sof(Cl3B)+Sof(Cl2B)]+1*[Sof(O1C)+Sof(S10C)+Sof(Cl2C)+
 Sof(Cl3C)]+1*[Sof(O1A)+Sof(S10A)+Sof(Cl2A)+Sof(Cl3A)]=1 with esd of 0.001
 Sof(S22B)=Sof(O19B)=Sof(O20B)=Sof(O21B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=
 Sof(H17A)=1-FVAR(1)
 Sof(O19A)=Sof(O20A)=Sof(O21A)=Sof(S22A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(H17)=FVAR(1)
 Sof(O1B)=Sof(S10B)=Sof(Cl3B)=Sof(Cl2B)=FVAR(2)
 Sof(O1C)=Sof(S10C)=Sof(Cl2C)=Sof(Cl3C)=FVAR(3)
 Sof(O1A)=Sof(S10A)=Sof(Cl2A)=Sof(Cl3A)=FVAR(4)
 Sof(O1)=Sof(H1A)=Sof(H1B)=0.5*FVAR(6)
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) C2A'(0.5) H2AA(0.5) H2AB(0.5)
 C1A'(0.5) H1AC(0.5) H1AD(0.5) C2A(0.5) H2AC(0.5) H2AD(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) C7A'(0.5) H7AC(0.5) H7AD(0.5) C8A'(0.5)
 H8AC(0.5) H8AD(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5)
 C1B'(0.5) H1BC(0.5) H1BD(0.5) C2B'(0.5) H2BC(0.5) H2BD(0.5)
8.a Free rotating group:
 O1(H1A,H1B)
8.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A'(H2AA,H2AB), C1A'(H1AC,H1AD), C2A(H2AC,H2AD), C7A(H7AA,
 H7AB), C8A(H8AA,H8AB), C7A'(H7AC,H7AD), C8A'(H8AC,H8AD), C1B(H1BA,H1BB),
 C2B(H2BA,H2BB), C1B'(H1BC,H1BD), C2B'(H2BC,H2BD), C7B(H7BA,H7BB), C8B(H8BA,
 H8BB)
8.c Aromatic/amide H refined with riding coordinates:
 C16A(H16A), C16B(H16B), C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C7(H7),
 C11(H11), C12(H12), C17(H17), C17(H17A), C18(H18)
;

# start Validation Reply Form

_vrf_PLAT214_exp_1587            
;
PROBLEM: Atom O1A       (Anion/Solvent) ADP max/min Ratio        5.4 prolat  
RESPONSE: The title compound presents a disorder for the solvent SOCl2, 
 however this disorder do not affect the overall molecular skeleton and molecular 
 arrangement of the helicene. These alerts are generated because there is a 
 disorder in the structure.
;


# end Validation Reply Form


_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O19A O 0.3099(10) 0.2462(12) 0.5069(8) 0.076(4) Uani 0.615(10) 1 d D U P A 1
O20A O 0.1065(12) 0.3989(8) 0.5254(6) 0.094(4) Uani 0.615(10) 1 d D U P A 1
O21A O 0.1523(10) 0.2171(10) 0.4628(5) 0.065(3) Uani 0.615(10) 1 d D U P A 1
S22A S 0.1838(4) 0.2731(4) 0.5212(2) 0.0626(14) Uani 0.615(10) 1 d D U P A 1
C15A C 0.1542(11) 0.2050(10) 0.6205(7) 0.051(3) Uani 0.615(10) 1 d D U P A 1
C16A C 0.1445(12) 0.0991(11) 0.6293(6) 0.047(3) Uani 0.615(10) 1 d D U P A 1
H16A H 0.139547 0.070986 0.581503 0.056 Uiso 0.615(10) 1 calc R . P A 1
O1 O 0.434(3) 0.003(2) 0.4995(12) 0.077(8) Uani 0.312(19) 1 d . U P B -1
H1A H 0.470455 0.015894 0.454698 0.115 Uiso 0.312(19) 1 d G . P B -1
H1B H 0.378754 -0.010812 0.488276 0.115 Uiso 0.312(19) 1 d G . P B -1
S22B S 0.2404(7) 0.1757(11) 0.5130(4) 0.090(4) Uani 0.385(10) 1 d D U P A 2
O19B O 0.3549(16) 0.181(3) 0.5051(14) 0.115(11) Uani 0.385(10) 1 d D U P A 2
O20B O 0.146(2) 0.284(2) 0.4846(16) 0.210(19) Uani 0.385(10) 1 d D U P A 2
O21B O 0.250(3) 0.071(2) 0.4784(14) 0.186(15) Uani 0.385(10) 1 d D U P A 2
C15B C 0.1943(18) 0.1592(18) 0.6242(9) 0.086(9) Uani 0.385(10) 1 d D U P A 2
C16B C 0.193(2) 0.046(2) 0.6285(10) 0.092(10) Uani 0.385(10) 1 d D U P A 2
H16B H 0.221365 -0.004827 0.585871 0.110 Uiso 0.385(10) 1 calc R . P A 2
C1 C -0.0243(6) 0.1721(6) 0.9439(4) 0.0418(14) Uani 1 1 d . . . . .
H1 H -0.033502 0.141356 0.899097 0.050 Uiso 1 1 calc R . . . .
C2 C -0.0808(7) 0.1557(7) 1.0225(4) 0.0476(16) Uani 1 1 d . . . . .
H2 H -0.125726 0.112838 1.029752 0.057 Uiso 1 1 calc R . . . .
C3 C -0.0724(7) 0.2015(8) 1.0915(5) 0.0527(18) Uani 1 1 d . . . . .
H3 H -0.109045 0.187758 1.144921 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0087(6) 0.2677(7) 1.0793(5) 0.0520(18) Uani 1 1 d . . . . .
H4 H -0.003513 0.300153 1.124881 0.062 Uiso 1 1 calc R . . . .
C5 C 0.0487(6) 0.2870(6) 0.9992(5) 0.0469(16) Uani 1 1 d . . . . .
C6 C 0.0472(5) 0.2341(6) 0.9285(4) 0.0383(13) Uani 1 1 d . . . . .
C10 C 0.1086(6) 0.2543(7) 0.8476(5) 0.0467(16) Uani 1 1 d . . . . .
C8 C 0.1463(7) 0.3954(6) 0.9103(7) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.175097 0.452447 0.903033 0.075 Uiso 1 1 calc R . . . .
C9 C 0.1485(6) 0.3420(7) 0.8383(6) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.1035(6) 0.3650(7) 0.9877(6) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.109913 0.395086 1.034063 0.067 Uiso 1 1 calc R . . . .
C11 C 0.1901(8) 0.3826(10) 0.7582(8) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.217639 0.440140 0.754168 0.096 Uiso 1 1 calc R . . . .
C12 C 0.1906(8) 0.3392(11) 0.6880(7) 0.082(4) Uani 1 1 d . . . . .
H12 H 0.208812 0.373669 0.635813 0.099 Uiso 1 1 calc R . . . .
C13 C 0.1627(8) 0.2380(11) 0.6928(5) 0.073(3) Uani 1 1 d D . . . .
C14 C 0.1296(6) 0.1915(8) 0.7744(4) 0.0489(17) Uani 1 1 d . . . . .
C17 C 0.1416(10) 0.0299(12) 0.7084(6) 0.084(4) Uani 1 1 d D . . . .
H17 H 0.147825 -0.046021 0.710536 0.101 Uiso 0.615(10) 1 calc R . P A 1
H17A H 0.109801 -0.024831 0.715604 0.101 Uiso 0.385(10) 1 calc R . P A 2
C18 C 0.1292(7) 0.0816(9) 0.7802(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.120559 0.042928 0.832562 0.069 Uiso 1 1 calc R . . . .
S1A S 0.5106(2) 0.43397(16) 0.31931(10) 0.0582(5) Uani 1 1 d D . . . .
S2A S 0.47994(18) 0.20738(16) 0.26115(11) 0.0493(4) Uani 1 1 d D . . . .
S3A S 0.61421(15) 0.46007(14) 0.14077(9) 0.0385(4) Uani 1 1 d . . . . .
S4A S 0.58016(16) 0.26862(14) 0.08899(9) 0.0410(4) Uani 1 1 d . . . . .
S5A S 0.71368(15) 0.51723(14) -0.04764(9) 0.0388(4) Uani 1 1 d . . . . .
S6A S 0.67907(14) 0.33085(13) -0.10532(9) 0.0366(3) Uani 1 1 d . . . . .
S7A S 0.84874(19) 0.56457(18) -0.20529(11) 0.0517(5) Uani 1 1 d D . . . .
S8A S 0.8106(2) 0.3437(2) -0.27796(11) 0.0581(5) Uani 1 1 d D . . . .
C1A C 0.5663(15) 0.1947(10) 0.3476(12) 0.040(4) Uani 0.5 1 d D U P C 1
H1AA H 0.563254 0.133550 0.390231 0.048 Uiso 0.5 1 calc R . P C 1
H1AB H 0.648331 0.176861 0.324681 0.048 Uiso 0.5 1 calc R . P C 1
C2A' C 0.503(3) 0.319(2) 0.3861(15) 0.050(6) Uani 0.5 1 d D U P C 1
H2AA H 0.538483 0.314261 0.434714 0.060 Uiso 0.5 1 calc R . P C 1
H2AB H 0.420589 0.335725 0.405666 0.060 Uiso 0.5 1 calc R . P C 1
C1A' C 0.506(3) 0.2136(17) 0.3583(16) 0.078(8) Uani 0.5 1 d D U P C 2
H1AC H 0.432873 0.222996 0.395871 0.093 Uiso 0.5 1 calc R . P C 2
H1AD H 0.563757 0.135923 0.372627 0.093 Uiso 0.5 1 calc R . P C 2
C2A C 0.542(2) 0.2914(19) 0.3831(18) 0.045(7) Uani 0.5 1 d D U P C 2
H2AC H 0.627138 0.251456 0.382810 0.054 Uiso 0.5 1 calc R . P C 2
H2AD H 0.505512 0.308302 0.440652 0.054 Uiso 0.5 1 calc R . P C 2
C3A C 0.5499(6) 0.3858(5) 0.2184(4) 0.0365(12) Uani 1 1 d . . . . .
C4A C 0.5347(5) 0.2986(5) 0.1946(4) 0.0328(11) Uani 1 1 d . . . . .
C5A C 0.6247(5) 0.3817(5) 0.0593(4) 0.0337(12) Uani 1 1 d . . . . .
C6A C 0.6661(5) 0.4064(5) -0.0212(4) 0.0326(11) Uani 1 1 d . . . . .
C9A C 0.7763(6) 0.4808(6) -0.1509(4) 0.0357(12) Uani 1 1 d . . . . .
O1A O -0.1212(17) 0.3366(11) 0.3402(13) 0.123(12) Uani 0.466(9) 1 d D U P D 1
S10A S -0.18832(19) 0.32389(19) 0.43127(12) 0.0534(5) Uani 0.466(9) 1 d D U P D
1
Cl2A Cl -0.1468(4) 0.1524(3) 0.4909(2) 0.0926(16) Uani 0.466(9) 1 d D U P D 1
Cl3A Cl -0.3407(4) 0.4522(3) 0.48715(16) 0.0788(13) Uani 0.466(9) 1 d D U P D 1
O1B O -0.1009(15) 0.3639(16) 0.4477(13) 0.192(13) Uani 0.257(8) 1 d D U P E 2
S10B S -0.18832(19) 0.32389(19) 0.43127(12) 0.0534(5) Uani 0.257(8) 1 d D U P E
2
Cl3B Cl -0.3407(4) 0.4522(3) 0.48715(16) 0.0788(13) Uani 0.257(8) 1 d D U P E 2
Cl2B Cl -0.1690(4) 0.3178(3) 0.29567(19) 0.0539(12) Uani 0.257(8) 1 d D U P E 2
O1C O -0.1009(15) 0.3639(16) 0.4477(13) 0.192(13) Uani 0.282(8) 1 d D U P F 3
S10C S -0.18832(19) 0.32389(19) 0.43127(12) 0.0534(5) Uani 0.282(8) 1 d D U P F
3
Cl2C Cl -0.1468(4) 0.1524(3) 0.4909(2) 0.0926(16) Uani 0.282(8) 1 d D U P F 3
Cl3C Cl -0.1690(4) 0.3178(3) 0.29567(19) 0.0539(12) Uani 0.282(8) 1 d D U P F 3
C7A C 0.8823(18) 0.528(2) -0.3122(10) 0.052(6) Uani 0.5 1 d D U P G 1
H7AA H 0.878796 0.596544 -0.349334 0.062 Uiso 0.5 1 calc R . P G 1
H7AB H 0.961901 0.467220 -0.322692 0.062 Uiso 0.5 1 calc R . P G 1
C8A C 0.7959(15) 0.4868(11) -0.3307(8) 0.042(3) Uani 0.5 1 d D U P G 1
H8AA H 0.806645 0.482128 -0.390867 0.050 Uiso 0.5 1 calc R . P G 1
H8AB H 0.716192 0.544596 -0.313701 0.050 Uiso 0.5 1 calc R . P G 1
C7A' C 0.829(3) 0.5551(18) -0.3100(9) 0.065(7) Uani 0.5 1 d D U P G 2
H7AC H 0.747035 0.605186 -0.314210 0.078 Uiso 0.5 1 calc R . P G 2
H7AD H 0.875390 0.591439 -0.347927 0.078 Uiso 0.5 1 calc R . P G 2
C8A' C 0.857(3) 0.444(2) -0.3459(12) 0.091(9) Uani 0.5 1 d D U P G 2
H8AC H 0.941794 0.404643 -0.363166 0.109 Uiso 0.5 1 calc R . P G 2
H8AD H 0.820245 0.462259 -0.395948 0.109 Uiso 0.5 1 calc R . P G 2
S1B S 0.22169(18) 0.14403(19) 0.27883(10) 0.0511(5) Uani 1 1 d D . . . .
S2B S 0.14929(16) -0.05594(16) 0.20151(11) 0.0467(4) Uani 1 1 d D . . . .
S3B S 0.33310(12) 0.16538(12) 0.10309(8) 0.0310(3) Uani 1 1 d . . . . .
S4B S 0.27954(13) -0.00584(12) 0.04321(9) 0.0322(3) Uani 1 1 d . . . . .
S5B S 0.44995(13) 0.21513(12) -0.08890(8) 0.0315(3) Uani 1 1 d . . . . .
S6B S 0.39717(13) 0.03919(12) -0.14294(8) 0.0329(3) Uani 1 1 d . . . . .
S7B S 0.54621(19) 0.28226(18) -0.25904(11) 0.0525(5) Uani 1 1 d . . . . .
S8B S 0.4735(2) 0.07669(15) -0.32291(10) 0.0581(6) Uani 1 1 d . . . . .
C1B C 0.1471(15) -0.0444(13) 0.3086(6) 0.038(3) Uani 0.5 1 d D U P H 1
H1BA H 0.088543 -0.068469 0.343000 0.046 Uiso 0.5 1 calc R . P H 1
H1BB H 0.223765 -0.096422 0.324281 0.046 Uiso 0.5 1 calc R . P H 1
C2B C 0.1177(13) 0.0821(13) 0.3250(10) 0.043(3) Uani 0.5 1 d D U P H 1
H2BA H 0.105152 0.086387 0.385347 0.052 Uiso 0.5 1 calc R . P H 1
H2BB H 0.042871 0.132348 0.305957 0.052 Uiso 0.5 1 calc R . P H 1
C1B' C 0.0931(18) 0.0141(19) 0.2989(9) 0.067(5) Uani 0.5 1 d D U P H 2
H1BC H 0.025346 0.087286 0.290089 0.080 Uiso 0.5 1 calc R . P H 2
H1BD H 0.064684 -0.035196 0.339801 0.080 Uiso 0.5 1 calc R . P H 2
C2B' C 0.177(3) 0.040(2) 0.3375(12) 0.076(7) Uani 0.5 1 d D U P H 2
H2BC H 0.247138 -0.031728 0.344535 0.091 Uiso 0.5 1 calc R . P H 2
H2BD H 0.139289 0.067870 0.392852 0.091 Uiso 0.5 1 calc R . P H 2
C3B C 0.2552(5) 0.1005(6) 0.1769(4) 0.0337(12) Uani 1 1 d . . . . .
C4B C 0.2289(5) 0.0219(5) 0.1488(4) 0.0342(12) Uani 1 1 d . . . . .
C5B C 0.3415(5) 0.0933(5) 0.0191(4) 0.0293(11) Uani 1 1 d . . . . .
C6B C 0.3914(5) 0.1133(5) -0.0610(3) 0.0281(10) Uani 1 1 d . . . . .
C9B C 0.4846(6) 0.1936(6) -0.1955(4) 0.0356(12) Uani 1 1 d . . . . .
C10B C 0.4586(5) 0.1134(5) -0.2212(4) 0.0331(12) Uani 1 1 d . . . . .
C10A C 0.7608(6) 0.3947(6) -0.1779(4) 0.0366(12) Uani 1 1 d . . . . .
C7B C 0.5039(11) 0.2826(9) -0.3572(6) 0.075(3) Uani 1 1 d . . . . .
H7BA H 0.419169 0.328843 -0.352826 0.090 Uiso 1 1 calc R . . . .
H7BB H 0.541439 0.322673 -0.399789 0.090 Uiso 1 1 calc R . . . .
C8B C 0.5311(10) 0.1707(11) -0.3866(5) 0.074(3) Uani 1 1 d . . . . .
H8BA H 0.616454 0.128306 -0.396948 0.089 Uiso 1 1 calc R . . . .
H8BB H 0.503904 0.185723 -0.440425 0.089 Uiso 1 1 calc R . . . .


_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
O19A S22A 1.462(10) . ?
O20A S22A 1.472(10) . ?
O21A S22A 1.482(9) . ?
S22A C15A 1.767(11) . ?
C15A C16A 1.390(12) . ?
C15A C13 1.351(12) . ?
C16A C17 1.451(12) . ?
S22B O19B 1.465(13) . ?
S22B O20B 1.464(13) . ?
S22B O21B 1.472(14) . ?
S22B C15B 1.799(15) . ?
C15B C16B 1.438(16) . ?
C15B C13 1.491(14) . ?
C16B C17 1.363(14) . ?
C1 C2 1.369(10) . ?
C1 C6 1.411(10) . ?
C2 C3 1.387(11) . ?
C3 C4 1.374(13) . ?
C4 C5 1.404(12) . ?
C5 C6 1.428(10) . ?
C5 C7 1.416(11) . ?
C6 C10 1.437(10) . ?
C10 C9 1.394(11) . ?
C10 C14 1.452(11) . ?
C8 C9 1.433(14) . ?
C8 C7 1.340(14) . ?
C9 C11 1.415(14) . ?
C11 C12 1.343(18) . ?
C12 C13 1.467(16) . ?
C13 C14 1.430(10) . ?
C14 C18 1.391(13) . ?
C17 C18 1.378(12) . ?
S1A C2A' 1.71(3) . ?
S1A C2A 1.87(3) . ?
S1A C3A 1.743(6) . ?
S2A C1A 1.906(19) . ?
S2A C1A' 1.70(3) . ?
S2A C4A 1.739(6) . ?
S3A C3A 1.747(6) . ?
S3A C5A 1.730(6) . ?
S4A C4A 1.746(6) . ?
S4A C5A 1.737(6) . ?
S5A C6A 1.732(6) . ?
S5A C9A 1.747(6) . ?
S6A C6A 1.734(6) . ?
S6A C10A 1.757(6) . ?
S7A C9A 1.735(6) . ?
S7A C7A 1.790(14) . ?
S7A C7A' 1.804(12) . ?
S8A C8A 1.841(11) . ?
S8A C8A' 1.776(13) . ?
S8A C10A 1.740(6) . ?
C1A C2A' 1.59(3) . ?
C1A' C2A 1.40(3) . ?
C3A C4A 1.331(9) . ?
C5A C6A 1.355(8) . ?
C9A C10A 1.344(9) . ?
O1A S10A 1.577(12) . ?
S10A Cl2A 2.132(4) . ?
S10A Cl3A 2.053(5) . ?
O1B S10B 1.494(14) . ?
S10B Cl3B 2.053(5) . ?
S10B Cl2B 2.184(4) . ?
O1C S10C 1.494(14) . ?
S10C Cl2C 2.132(4) . ?
S10C Cl3C 2.184(4) . ?
C7A C8A 1.507(18) . ?
C7A' C8A' 1.489(19) . ?
S1B C2B 1.807(12) . ?
S1B C2B' 1.737(12) . ?
S1B C3B 1.743(6) . ?
S2B C1B 1.768(10) . ?
S2B C1B' 1.800(14) . ?
S2B C4B 1.734(6) . ?
S3B C3B 1.744(6) . ?
S3B C5B 1.723(6) . ?
S4B C4B 1.743(6) . ?
S4B C5B 1.722(6) . ?
S5B C6B 1.723(5) . ?
S5B C9B 1.737(6) . ?
S6B C6B 1.722(6) . ?
S6B C10B 1.733(6) . ?
S7B C9B 1.746(6) . ?
S7B C7B 1.789(10) . ?
S8B C10B 1.743(6) . ?
S8B C8B 1.769(9) . ?
C1B C2B 1.539(16) . ?
C1B' C2B' 1.522(18) . ?
C3B C4B 1.349(9) . ?
C5B C6B 1.370(8) . ?
C9B C10B 1.345(9) . ?
C7B C8B 1.446(15) . ?

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
O19A S22A O20A 113.6(7) . . ?
O19A S22A O21A 112.7(7) . . ?
O19A S22A C15A 106.7(6) . . ?
O20A S22A O21A 112.7(6) . . ?
O20A S22A C15A 106.6(6) . . ?
O21A S22A C15A 103.6(5) . . ?
C16A C15A S22A 122.3(8) . . ?
C13 C15A S22A 122.6(8) . . ?
C13 C15A C16A 113.8(10) . . ?
C15A C16A C17 124.0(10) . . ?
O19B S22B O21B 112.8(10) . . ?
O19B S22B C15B 104.8(8) . . ?
O20B S22B O19B 114.5(11) . . ?
O20B S22B O21B 113.2(10) . . ?
O20B S22B C15B 104.6(9) . . ?
O21B S22B C15B 105.8(10) . . ?
C16B C15B S22B 98.7(10) . . ?
C16B C15B C13 129.3(14) . . ?
C13 C15B S22B 131.9(13) . . ?
C17 C16B C15B 105.2(16) . . ?
C2 C1 C6 122.4(7) . . ?
C1 C2 C3 121.4(8) . . ?
C4 C3 C2 118.6(7) . . ?
C3 C4 C5 121.0(7) . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 C7 119.2(7) . . ?
C7 C5 C6 119.7(8) . . ?
C1 C6 C5 115.3(6) . . ?
C1 C6 C10 125.0(6) . . ?
C5 C6 C10 119.5(7) . . ?
C6 C10 C14 124.6(7) . . ?
C9 C10 C6 117.7(8) . . ?
C9 C10 C14 117.7(8) . . ?
C7 C8 C9 121.4(7) . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 C11 121.5(10) . . ?
C11 C9 C8 118.0(9) . . ?
C8 C7 C5 120.1(8) . . ?
C12 C11 C9 121.1(10) . . ?
C11 C12 C13 120.6(8) . . ?
C15A C13 C12 117.9(9) . . ?
C15A C13 C14 123.8(9) . . ?
C12 C13 C15B 126.0(11) . . ?
C14 C13 C15B 114.3(11) . . ?
C14 C13 C12 117.7(9) . . ?
C13 C14 C10 119.7(8) . . ?
C18 C14 C10 122.7(7) . . ?
C18 C14 C13 117.3(8) . . ?
C16B C17 C18 130.2(13) . . ?
C18 C17 C16A 117.0(11) . . ?
C17 C18 C14 120.1(8) . . ?
C2A' S1A C3A 106.1(6) . . ?
C3A S1A C2A 100.2(7) . . ?
C1A' S2A C4A 105.4(6) . . ?
C4A S2A C1A 93.6(5) . . ?
C5A S3A C3A 95.5(3) . . ?
C5A S4A C4A 95.2(3) . . ?
C6A S5A C9A 95.9(3) . . ?
C6A S6A C10A 95.7(3) . . ?
C9A S7A C7A 105.5(7) . . ?
C9A S7A C7A' 98.3(9) . . ?
C10A S8A C8A 94.3(5) . . ?
C10A S8A C8A' 108.7(7) . . ?
C2A' C1A S2A 105.3(11) . . ?
C1A C2A' S1A 115.6(17) . . ?
C2A C1A' S2A 127.5(18) . . ?
C1A' C2A S1A 117.4(15) . . ?
S1A C3A S3A 116.8(4) . . ?
C4A C3A S1A 126.2(5) . . ?
C4A C3A S3A 116.9(5) . . ?
S2A C4A S4A 117.2(3) . . ?
C3A C4A S2A 125.4(5) . . ?
C3A C4A S4A 117.3(4) . . ?
S3A C5A S4A 115.0(3) . . ?
C6A C5A S3A 122.1(5) . . ?
C6A C5A S4A 123.0(5) . . ?
S5A C6A S6A 114.3(3) . . ?
C5A C6A S5A 121.5(5) . . ?
C5A C6A S6A 124.2(5) . . ?
S7A C9A S5A 114.2(4) . . ?
C10A C9A S5A 116.8(5) . . ?
C10A C9A S7A 129.0(5) . . ?
O1A S10A Cl2A 118.4(4) . . ?
O1A S10A Cl3A 125.2(4) . . ?
Cl3A S10A Cl2A 114.62(15) . . ?
O1B S10B Cl3B 99.0(7) . . ?
O1B S10B Cl2B 108.0(8) . . ?
Cl3B S10B Cl2B 116.65(16) . . ?
O1C S10C Cl2C 107.7(8) . . ?
O1C S10C Cl3C 108.0(8) . . ?
Cl2C S10C Cl3C 109.72(17) . . ?
C8A C7A S7A 110.7(11) . . ?
C7A C8A S8A 114.3(13) . . ?
C8A' C7A' S7A 124.1(16) . . ?
C7A' C8A' S8A 115.7(15) . . ?
C2B' S1B C3B 102.9(8) . . ?
C3B S1B C2B 100.1(5) . . ?
C4B S2B C1B 103.5(5) . . ?
C4B S2B C1B' 100.0(5) . . ?
C5B S3B C3B 96.2(3) . . ?
C5B S4B C4B 96.4(3) . . ?
C6B S5B C9B 95.6(3) . . ?
C6B S6B C10B 96.4(3) . . ?
C9B S7B C7B 100.3(4) . . ?
C10B S8B C8B 103.8(4) . . ?
C2B C1B S2B 110.9(9) . . ?
C1B C2B S1B 119.1(10) . . ?
C2B' C1B' S2B 117.6(15) . . ?
C1B' C2B' S1B 114.3(12) . . ?
S1B C3B S3B 115.9(3) . . ?
C4B C3B S1B 127.6(5) . . ?
C4B C3B S3B 116.5(5) . . ?
S2B C4B S4B 113.8(4) . . ?
C3B C4B S2B 129.9(5) . . ?
C3B C4B S4B 116.3(4) . . ?
S4B C5B S3B 114.6(3) . . ?
C6B C5B S3B 123.5(4) . . ?
C6B C5B S4B 121.9(4) . . ?
S6B C6B S5B 114.7(3) . . ?
C5B C6B S5B 123.6(4) . . ?
C5B C6B S6B 121.7(4) . . ?
S5B C9B S7B 116.0(4) . . ?
C10B C9B S5B 117.3(4) . . ?
C10B C9B S7B 126.6(5) . . ?
S6B C10B S8B 115.0(4) . . ?
C9B C10B S6B 115.9(4) . . ?
C9B C10B S8B 129.1(5) . . ?
S8A C10A S6A 117.3(4) . . ?
C9A C10A S6A 116.4(5) . . ?
C9A C10A S8A 126.3(5) . . ?
C8B C7B S7B 117.7(8) . . ?
C7B C8B S8B 118.9(7) . . ?



_ins_header                      
;
TITL exp_1587 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  12.732442  12.734533  16.309701  81.2239  78.1474  64.0425
ZERR    3.00   0.001381   0.001315   0.001147   0.0071   0.0075   0.0105
LATT  1
SFAC C H O S
UNIT 90.00 60.00 9.00 15.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2020-10-12
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id 'exp_1587 BEDTTTF 4helSO3'
_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_exp_1570
_database_code_depnum_ccdc_archive 'CCDC 2142734'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        ([4]heliceneSO3)2(TMTTF)2
_chemical_formula_moiety         '2(C18 H11 O3 S), 2(C10 H12 S4)'
_chemical_formula_sum            'C56 H46 O6 S10'
_chemical_formula_weight         1135.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H32 O6 S6'
_chemical_oxdiff_usercomment     'purple platelets'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5199(9)
_cell_length_b                   21.0758(15)
_cell_length_c                   19.3165(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.089(6)
_cell_angle_gamma                90
_cell_volume                     4984.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.6810
_cell_measurement_theta_min      3.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 12 -5 0.0433
-1 -13 4 0.0325
-7 4 7 0.0269
7 -5 -6 0.0235
-2 2 -11 0.0587
3 1 11 0.0634
-1 -13 -1 0.0315
1 14 0 0.0385

_exptl_crystal_preparation       electrocrystallization
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.057
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
2.0020 12.0025 -5.0035 0.2538 0.0114 -0.9441
-1.0017 -13.0025 4.0063 -0.1108 -0.0264 0.9974
-7.0022 3.9981 6.9826 -0.9733 0.0507 -0.1626
7.0014 -4.9968 -5.9824 0.9501 0.0023 0.2555
-1.9895 1.9765 -10.9970 0.1360 -0.8959 -0.4015
2.9886 1.0275 10.9960 -0.0625 1.0250 0.1967
-0.9973 -13.0115 -0.9904 0.0516 -0.3826 0.8840
0.9981 14.0102 -0.0097 -0.0284 0.3296 -0.9769

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18501
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00   4.00   1.00   16.50    --   41.11 -19.00-180.00   42
  2  ω     38.00  79.00   1.00   16.50    --   41.11-125.00  30.00   41
  3  ω    -30.00  26.00   1.00   16.50    --   41.11 -19.00 -60.00   56
  4  ω    -27.00  64.00   1.00   16.50    --   41.11 -57.00  60.00   91
  5  ω     22.00 106.00   1.00   66.00    --  103.45 -94.00 -60.00   84
  6  ω     38.00  67.00   1.00   66.00    --  103.45 -61.00 -30.00   29
  7  ω     52.00 158.00   1.00   66.00    --  103.45  15.00 -90.00  106
  8  ω     78.00 152.00   1.00   66.00    --  103.45  45.00 150.00   74
  9  ω     35.00  71.00   1.00   66.00    --  103.45 -61.00-150.00   36
 10  ω     27.00 105.00   1.00   66.00    --  103.45 -77.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1014154000
_diffrn_orient_matrix_UB_12      -0.0092726000
_diffrn_orient_matrix_UB_13      -0.0323833000
_diffrn_orient_matrix_UB_21      0.0743003000
_diffrn_orient_matrix_UB_22      0.0182806000
_diffrn_orient_matrix_UB_23      0.0713094000
_diffrn_orient_matrix_UB_31      0.0059428000
_diffrn_orient_matrix_UB_32      -0.0701352000
_diffrn_orient_matrix_UB_33      0.0228307000
_diffrn_oxdiff_digest_frames     
;
0187f8fa3ad90dc5f3ae776562d3b379bb006658a05
;
_diffrn_oxdiff_digest_hkl        
;
01f2c9a12142968b6e73b80de6e1caa6fa00ce
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6052
_reflns_number_total             9372
_reflns_odcompleteness_completeness 98.57
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.060
_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)+(0.1130P)²+34.8087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2851
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9251(15)
 0.0749(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 C6, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C11(H11), C3(H3), C4(H4), C7(H7), C8(H8), C18(H18),
 C17(H17), C2(H2), C1(H1), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
 C26(H26), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C)
;

# start Validation Reply Form
_vrf_PLAT410_exp_1570            
;
PROBLEM: Short Intra H...H Contact H1 ..H18 . 1.65 Ang.
RESPONSE: This short distance is due to large thermal ellipsoids of
riding C atoms, in addition to the constrained, curved structure of the
[4]helicene moiety placing H atoms in close proximity
;
_vrf_PLAT430_exp_1570            
;
PROBLEM: Short Inter D...A Contact S5 ..O3 . 2.73 Ang.
RESPONSE: This short distance is due to a combination of chalcogen bonding, 
 ionic interactions and H-bonding with the close -CH3 groups. 
;
# end Validation Reply Form


_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
O1 O 0.0814(6) 0.7444(3) 0.2533(3) 0.0400(16) Uani 1 1 d . . . . .
S1 S 0.10217(19) 0.70763(13) 0.31809(12) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.0038(6) 0.6858(4) 0.3382(4) 0.056(2) Uani 1 1 d . . . . .
S2 S -0.03311(19) 0.37309(11) 0.33959(11) 0.0325(5) Uani 1 1 d . . . . .
S3 S 0.07689(17) 0.76439(11) -0.10535(10) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.1776(6) 0.7411(4) 0.3733(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.4295(8) 0.5249(5) 0.1742(5) 0.036(2) Uani 1 1 d . U . . .
C12 C 0.3120(8) 0.6960(5) 0.2539(5) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.286634 0.734062 0.268733 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3906(7) 0.5809(4) 0.2065(5) 0.0304(19) Uani 1 1 d . . . . .
C13 C 0.2630(7) 0.6380(4) 0.2670(4) 0.0275(17) Uani 1 1 d . U . . .
C15 C 0.1712(8) 0.6369(5) 0.3009(5) 0.038(2) Uani 1 1 d . U . . .
C16 C 0.1298(10) 0.5799(5) 0.3187(6) 0.049(3) Uani 1 1 d . U . . .
H16 H 0.066659 0.578694 0.336824 0.059 Uiso 1 1 calc R . . . .
C11 C 0.3964(8) 0.6959(4) 0.2194(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.429108 0.734302 0.212181 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3090(8) 0.5790(4) 0.2488(5) 0.0335(19) Uani 1 1 d . U . . .
C9 C 0.4355(8) 0.6399(5) 0.1945(5) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.5029(13) 0.4186(7) 0.1061(11) 0.089(5) Uani 1 1 d . U . . .
H3 H 0.527771 0.383551 0.084896 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5459(16) 0.4797(7) 0.1005(12) 0.107(7) Uani 1 1 d . U . . .
H4 H 0.597596 0.485287 0.072778 0.129 Uiso 1 1 calc R . . . .
C5 C 0.5135(12) 0.5325(6) 0.1354(9) 0.073(4) Uani 1 1 d . U . . .
C7 C 0.5574(15) 0.5934(7) 0.1287(11) 0.098(7) Uani 1 1 d . . . . .
H7 H 0.612916 0.598139 0.103802 0.118 Uiso 1 1 calc R . . . .
C8 C 0.5219(9) 0.6417(5) 0.1562(6) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.554142 0.680738 0.151192 0.058 Uiso 1 1 calc R . . . .
C18 C 0.2697(14) 0.5236(6) 0.2751(9) 0.078(5) Uani 1 1 d . U . . .
H18 H 0.303045 0.485152 0.269101 0.093 Uiso 1 1 calc R . . . .
C17 C 0.1847(14) 0.5239(6) 0.3089(9) 0.079(5) Uani 1 1 d . U . . .
H17 H 0.162593 0.485924 0.325964 0.095 Uiso 1 1 calc R . . . .
C2 C 0.4245(14) 0.4136(6) 0.1434(12) 0.101(7) Uani 1 1 d . U . . .
H2 H 0.395960 0.373814 0.149763 0.121 Uiso 1 1 calc R . . . .
C1 C 0.3855(12) 0.4651(6) 0.1723(10) 0.087(6) Uani 1 1 d . U . . .
H1 H 0.324716 0.459496 0.192241 0.105 Uiso 1 1 calc R . . . .
S4 S 0.22396(17) 0.76742(12) 0.03177(11) 0.0317(5) Uani 1 1 d . . . . .
O4 O 0.0532(6) 0.3646(5) 0.4021(4) 0.057(2) Uani 1 1 d . . . . .
S5 S -0.12788(16) 0.75163(10) -0.03131(10) 0.0252(4) Uani 1 1 d . . . . .
O5 O -0.1073(6) 0.3195(4) 0.3268(4) 0.0494(19) Uani 1 1 d . . . . .
S6 S 0.01662(17) 0.75176(11) 0.10727(10) 0.0282(5) Uani 1 1 d . . . . .
O6 O -0.0871(7) 0.4335(4) 0.3390(4) 0.053(2) Uani 1 1 d . . . . .
S7 S 0.58715(19) 0.57724(11) 0.37396(12) 0.0340(5) Uani 1 1 d . . . . .
S8 S 0.73774(18) 0.57604(11) 0.51052(11) 0.0316(5) Uani 1 1 d . . . . .
S9 S 0.38370(18) 0.58918(11) 0.45305(11) 0.0314(5) Uani 1 1 d . . . . .
S10 S 0.53402(18) 0.58464(12) 0.58976(11) 0.0340(5) Uani 1 1 d . . . . .
C19 C 0.1430(13) 0.4357(6) 0.0204(7) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.183740 0.442755 0.065799 0.075 Uiso 1 1 calc R . . . .
C20 C 0.1904(14) 0.4469(6) -0.0373(7) 0.070(4) Uani 1 1 d . . . . .
H20 H 0.262620 0.460310 -0.030341 0.084 Uiso 1 1 calc R . . . .
C21 C 0.1290(18) 0.4380(7) -0.1060(8) 0.083(5) Uani 1 1 d . . . . .
H21 H 0.161440 0.442645 -0.144790 0.099 Uiso 1 1 calc R . . . .
C22 C 0.0228(19) 0.4228(7) -0.1153(7) 0.087(6) Uani 1 1 d . U . . .
H22 H -0.017441 0.420503 -0.161517 0.104 Uiso 1 1 calc R . . . .
C23 C -0.0274(13) 0.4110(6) -0.0652(7) 0.063(4) Uani 1 1 d . . . . .
C24 C 0.0343(14) 0.4140(5) 0.0118(6) 0.066(4) Uani 1 1 d . . . . .
C25 C -0.1403(14) 0.3991(6) -0.0714(7) 0.069(4) Uani 1 1 d . . . . .
H25 H -0.179411 0.390081 -0.116784 0.083 Uiso 1 1 calc R . . . .
C26 C -0.2010(14) 0.3989(7) -0.0180(6) 0.077(5) Uani 1 1 d . . . . .
H26 H -0.276967 0.399763 -0.027122 0.093 Uiso 1 1 calc R . . . .
C27 C -0.1323(10) 0.3974(5) 0.0539(5) 0.046(3) Uani 1 1 d . . . . .
C28 C -0.0200(9) 0.4002(5) 0.0694(5) 0.040(2) Uani 1 1 d . . . . .
C29 C -0.1888(9) 0.3956(5) 0.1106(6) 0.045(3) Uani 1 1 d . . . . .
H29 H -0.264802 0.395575 0.099513 0.055 Uiso 1 1 calc R . . . .
C30 C -0.1387(8) 0.3939(4) 0.1788(6) 0.037(2) Uani 1 1 d . . . . .
H30 H -0.178526 0.397087 0.214217 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0201(7) 0.3871(4) 0.1965(5) 0.0305(19) Uani 1 1 d . . . . .
C32 C 0.0381(8) 0.3880(4) 0.1410(5) 0.0314(19) Uani 1 1 d . . . . .
C33 C 0.0349(7) 0.3746(4) 0.2678(5) 0.0301(19) Uani 1 1 d . . . . .
C34 C 0.1451(7) 0.3612(4) 0.2816(5) 0.0289(18) Uani 1 1 d . . . . .
H34 H 0.182050 0.354557 0.328102 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2024(7) 0.3574(4) 0.2266(5) 0.0310(19) Uani 1 1 d . . . . .
H35 H 0.276271 0.346993 0.236606 0.037 Uiso 1 1 calc R . . . .
C36 C 0.1501(8) 0.3689(4) 0.1586(5) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.188330 0.364208 0.122459 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2455(9) 0.7625(5) -0.1768(5) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.205204 0.794607 -0.206545 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.228325 0.721611 -0.198066 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.322378 0.770423 -0.171264 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.2154(7) 0.7639(4) -0.1056(5) 0.0300(19) Uani 1 1 d . . . . .
C39 C 0.2842(7) 0.7633(4) -0.0421(5) 0.0304(19) Uani 1 1 d . . . . .
C40 C 0.4060(8) 0.7584(5) -0.0258(5) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.427331 0.717522 -0.005724 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.436157 0.790917 0.007408 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.432615 0.763680 -0.068560 0.060 Uiso 1 1 calc GR . . . .
C41 C 0.0925(7) 0.7636(4) -0.0147(5) 0.0304(19) Uani 1 1 d . . . . .
C42 C 0.0002(7) 0.7563(4) 0.0171(4) 0.0255(17) Uani 1 1 d . . . . .
C43 C -0.1878(7) 0.7409(4) 0.0413(5) 0.0316(19) Uani 1 1 d . . . . .
C44 C -0.1202(7) 0.7417(5) 0.1055(5) 0.033(2) Uani 1 1 d . . . . .
C45 C -0.1585(9) 0.7289(6) 0.1733(5) 0.044(2) Uani 1 1 d . . . . .
H45A H -0.105171 0.744436 0.212765 0.066 Uiso 1 1 calc GR . . . .
H45B H -0.167985 0.684095 0.178407 0.066 Uiso 1 1 calc GR . . . .
H45C H -0.226853 0.750140 0.171744 0.066 Uiso 1 1 calc GR . . . .
C46 C -0.3087(7) 0.7271(5) 0.0287(5) 0.040(2) Uani 1 1 d . . . . .
H46A H -0.319857 0.682129 0.031155 0.060 Uiso 1 1 calc GR . . . .
H46B H -0.343760 0.742337 -0.017274 0.060 Uiso 1 1 calc GR . . . .
H46C H -0.339375 0.747963 0.064198 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.7590(10) 0.5642(5) 0.3028(6) 0.047(3) Uani 1 1 d . . . . .
H47A H 0.774551 0.520483 0.294905 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.822995 0.589319 0.303190 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.700630 0.578623 0.265698 0.071 Uiso 1 1 calc GR . . . .
C48 C 0.7254(8) 0.5706(5) 0.3733(5) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.7948(8) 0.5706(5) 0.4366(5) 0.035(2) Uani 1 1 d . . . . .
C50 C 0.9172(7) 0.5651(5) 0.4461(5) 0.035(2) Uani 1 1 d . . . . .
H50A H 0.950116 0.565864 0.495716 0.052 Uiso 1 1 calc GR . . . .
H50B H 0.944386 0.599951 0.422896 0.052 Uiso 1 1 calc GR . . . .
H50C H 0.935047 0.525870 0.425913 0.052 Uiso 1 1 calc GR . . . .
C51 C 0.6037(7) 0.5780(4) 0.4645(5) 0.0310(19) Uani 1 1 d . . . . .
C52 C 0.5171(8) 0.5838(4) 0.4990(5) 0.0309(19) Uani 1 1 d . . . . .
C53 C 0.3260(7) 0.5936(4) 0.5280(5) 0.032(2) Uani 1 1 d . . . . .
C54 C 0.3951(8) 0.5920(5) 0.5911(5) 0.036(2) Uani 1 1 d . . . . .
C55 C 0.3687(9) 0.5969(6) 0.6634(5) 0.046(3) Uani 1 1 d . . . . .
H55A H 0.389182 0.558211 0.689010 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.291765 0.603863 0.658652 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.408398 0.631700 0.688629 0.069 Uiso 1 1 calc GR . . . .
C56 C 0.2036(8) 0.6000(5) 0.5123(5) 0.040(2) Uani 1 1 d . . . . .
H56A H 0.181798 0.632524 0.477377 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.179957 0.611253 0.554886 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.170871 0.560438 0.494666 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 S1 1.448(7) . ?
S1 O2 1.443(7) . ?
S1 O3 1.452(8) . ?
S1 C15 1.788(11) . ?
S2 O4 1.452(8) . ?
S2 O5 1.449(7) . ?
S2 O6 1.441(8) . ?
S2 C33 1.773(9) . ?
S3 C38 1.736(9) . ?
S3 C41 1.721(9) . ?
C6 C10 1.465(13) . ?
C6 C5 1.423(15) . ?
C6 C1 1.372(16) . ?
C12 C13 1.414(13) . ?
C12 C11 1.362(13) . ?
C10 C14 1.437(13) . ?
C10 C9 1.405(13) . ?
C13 C15 1.438(13) . ?
C13 C14 1.444(13) . ?
C15 C16 1.381(15) . ?
C16 C17 1.397(18) . ?
C11 C9 1.401(13) . ?
C14 C18 1.401(15) . ?
C9 C8 1.433(13) . ?
C3 C4 1.41(2) . ?
C3 C2 1.34(2) . ?
C4 C5 1.404(18) . ?
C5 C7 1.412(19) . ?
C7 C8 1.272(17) . ?
C18 C17 1.360(18) . ?
C2 C1 1.356(17) . ?
S4 C39 1.751(9) . ?
S4 C41 1.704(9) . ?
S5 C42 1.681(9) . ?
S5 C43 1.739(9) . ?
S6 C42 1.714(8) . ?
S6 C44 1.719(9) . ?
S7 C48 1.739(10) . ?
S7 C51 1.717(9) . ?
S8 C49 1.730(9) . ?
S8 C51 1.727(9) . ?
S9 C52 1.723(10) . ?
S9 C53 1.750(9) . ?
S10 C52 1.721(9) . ?
S10 C54 1.752(10) . ?
C19 C20 1.388(17) . ?
C19 C24 1.41(2) . ?
C20 C21 1.40(2) . ?
C21 C22 1.34(2) . ?
C22 C23 1.28(2) . ?
C23 C24 1.53(2) . ?
C23 C25 1.42(2) . ?
C24 C28 1.451(14) . ?
C25 C26 1.40(2) . ?
C26 C27 1.473(14) . ?
C27 C28 1.375(16) . ?
C27 C29 1.424(16) . ?
C28 C32 1.446(13) . ?
C29 C30 1.336(15) . ?
C30 C31 1.459(13) . ?
C31 C32 1.417(13) . ?
C31 C33 1.430(13) . ?
C32 C36 1.429(14) . ?
C33 C34 1.379(13) . ?
C34 C35 1.404(12) . ?
C35 C36 1.362(14) . ?
C37 C38 1.500(12) . ?
C38 C39 1.343(13) . ?
C39 C40 1.494(13) . ?
C41 C42 1.426(11) . ?
C43 C44 1.347(13) . ?
C43 C46 1.510(12) . ?
C44 C45 1.509(12) . ?
C47 C48 1.513(13) . ?
C48 C49 1.342(14) . ?
C49 C50 1.510(12) . ?
C51 C52 1.393(12) . ?
C53 C54 1.340(14) . ?
C53 C56 1.506(13) . ?
C54 C55 1.504(13) . ?

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
O1 S1 O3 110.3(5) . . ?
O1 S1 C15 106.9(4) . . ?
O2 S1 O1 113.3(4) . . ?
O2 S1 O3 114.7(5) . . ?
O2 S1 C15 104.9(5) . . ?
O3 S1 C15 106.0(5) . . ?
O4 S2 C33 104.9(4) . . ?
O5 S2 O4 112.6(5) . . ?
O5 S2 C33 106.0(4) . . ?
O6 S2 O4 112.4(5) . . ?
O6 S2 O5 113.8(5) . . ?
O6 S2 C33 106.3(4) . . ?
C41 S3 C38 95.9(4) . . ?
C5 C6 C10 118.8(9) . . ?
C1 C6 C10 125.7(9) . . ?
C1 C6 C5 115.3(10) . . ?
C11 C12 C13 119.8(9) . . ?
C14 C10 C6 124.0(8) . . ?
C9 C10 C6 117.6(8) . . ?
C9 C10 C14 118.4(8) . . ?
C12 C13 C15 120.9(9) . . ?
C12 C13 C14 119.5(8) . . ?
C15 C13 C14 119.6(8) . . ?
C13 C15 S1 122.3(8) . . ?
C16 C15 S1 117.3(8) . . ?
C16 C15 C13 120.3(9) . . ?
C15 C16 C17 118.7(10) . . ?
C12 C11 C9 122.1(9) . . ?
C10 C14 C13 118.7(8) . . ?
C18 C14 C10 125.1(9) . . ?
C18 C14 C13 116.2(9) . . ?
C10 C9 C8 118.6(9) . . ?
C11 C9 C10 120.6(8) . . ?
C11 C9 C8 120.7(9) . . ?
C2 C3 C4 116.7(13) . . ?
C5 C4 C3 122.3(13) . . ?
C4 C5 C6 118.9(12) . . ?
C4 C5 C7 121.3(12) . . ?
C7 C5 C6 119.7(11) . . ?
C8 C7 C5 120.9(11) . . ?
C7 C8 C9 124.2(10) . . ?
C17 C18 C14 122.6(12) . . ?
C18 C17 C16 121.7(12) . . ?
C3 C2 C1 121.7(13) . . ?
C2 C1 C6 124.6(12) . . ?
C41 S4 C39 95.8(4) . . ?
C42 S5 C43 94.7(4) . . ?
C42 S6 C44 94.6(4) . . ?
C51 S7 C48 95.7(4) . . ?
C51 S8 C49 95.8(5) . . ?
C52 S9 C53 95.8(4) . . ?
C52 S10 C54 96.0(4) . . ?
C20 C19 C24 121.6(14) . . ?
C19 C20 C21 119.7(16) . . ?
C22 C21 C20 119.4(14) . . ?
C23 C22 C21 124.9(15) . . ?
C22 C23 C24 119.9(16) . . ?
C22 C23 C25 127.5(16) . . ?
C25 C23 C24 112.4(12) . . ?
C19 C24 C23 114.0(11) . . ?
C19 C24 C28 124.8(13) . . ?
C28 C24 C23 121.1(14) . . ?
C26 C25 C23 128.6(12) . . ?
C25 C26 C27 113.1(14) . . ?
C28 C27 C26 125.0(12) . . ?
C28 C27 C29 118.9(9) . . ?
C29 C27 C26 116.1(12) . . ?
C27 C28 C24 117.6(11) . . ?
C27 C28 C32 119.2(9) . . ?
C32 C28 C24 123.2(11) . . ?
C30 C29 C27 123.5(10) . . ?
C29 C30 C31 118.6(10) . . ?
C32 C31 C30 118.7(9) . . ?
C32 C31 C33 120.7(8) . . ?
C33 C31 C30 120.4(9) . . ?
C31 C32 C28 119.4(9) . . ?
C31 C32 C36 116.9(8) . . ?
C36 C32 C28 123.3(9) . . ?
C31 C33 S2 122.9(7) . . ?
C34 C33 S2 118.1(7) . . ?
C34 C33 C31 119.0(8) . . ?
C33 C34 C35 121.0(8) . . ?
C36 C35 C34 120.1(8) . . ?
C35 C36 C32 121.9(8) . . ?
C37 C38 S3 116.5(7) . . ?
C39 C38 S3 116.6(7) . . ?
C39 C38 C37 126.9(9) . . ?
C38 C39 S4 116.2(7) . . ?
C38 C39 C40 128.6(8) . . ?
C40 C39 S4 115.2(7) . . ?
S4 C41 S3 115.3(5) . . ?
C42 C41 S3 120.6(7) . . ?
C42 C41 S4 124.0(7) . . ?
S5 C42 S6 117.4(5) . . ?
C41 C42 S5 122.1(6) . . ?
C41 C42 S6 120.5(7) . . ?
C44 C43 S5 116.5(7) . . ?
C44 C43 C46 124.5(8) . . ?
C46 C43 S5 118.8(7) . . ?
C43 C44 S6 116.8(7) . . ?
C43 C44 C45 122.9(8) . . ?
C45 C44 S6 120.1(7) . . ?
C47 C48 S7 118.5(8) . . ?
C49 C48 S7 116.7(7) . . ?
C49 C48 C47 124.8(9) . . ?
C48 C49 S8 116.8(7) . . ?
C48 C49 C50 124.0(8) . . ?
C50 C49 S8 119.2(7) . . ?
S7 C51 S8 114.9(5) . . ?
C52 C51 S7 123.3(7) . . ?
C52 C51 S8 121.7(7) . . ?
S10 C52 S9 115.1(5) . . ?
C51 C52 S9 121.8(7) . . ?
C51 C52 S10 123.1(7) . . ?
C54 C53 S9 116.9(7) . . ?
C54 C53 C56 128.4(9) . . ?
C56 C53 S9 114.7(7) . . ?
C53 C54 S10 116.2(7) . . ?
C53 C54 C55 128.2(9) . . ?
C55 C54 S10 115.6(7) . . ?



_ins_header                      
;
TITL exp_1570 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  12.519922  21.075814  19.316516  90.0000 102.0890  90.0000
ZERR    5.00   0.000946   0.001454   0.001037   0.0000   0.0062   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O S
UNIT 230.00 160.00 30.00 30.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2020-09-23
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id exp_1570
_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 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.874
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9251(15)
2 0.0749(15)

####################################################################### 
# 
# 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_exp_1286_a
_database_code_depnum_ccdc_archive 'CCDC 2142733'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        TMTTF-([4]heliceneCOO)2
_chemical_formula_moiety         'C48 H34 O4 S4'
_chemical_formula_sum            'C48 H34 O4 S4'
_chemical_formula_weight         802.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H23O2S8
_chemical_oxdiff_usercomment     'purple block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.0945(2)
_cell_length_b                   12.8981(2)
_cell_length_c                   20.6753(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3758.61(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12098
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.2940
_cell_measurement_theta_min      4.2430
_cell_oxdiff_angle_alpha         90.044(2)
_cell_oxdiff_angle_beta          90.026(2)
_cell_oxdiff_angle_gamma         89.977(2)
_cell_oxdiff_length_a            14.1050(4)
_cell_oxdiff_length_b            12.8930(3)
_cell_oxdiff_length_c            20.6680(5)
_cell_oxdiff_measurement_reflns_used 12098
_cell_oxdiff_volume              3758.61(16)
_shelx_estimated_absorpt_T_max   0.007
_shelx_estimated_absorpt_T_min   0.007
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_preparation       electrocrystallization
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26709
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.101
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00   8.00   1.00    5.00    --  -41.11   0.00-120.00  124
  2  ω    -25.00  43.00   1.00    5.00    --   41.11 -38.00   0.00   68
  3  ω     -2.00  24.00   1.00    5.00    --   41.11 -19.00-180.00   26
  4  ω    107.00 158.00   1.00   12.00    --  112.00  61.00 -30.00   51
  5  ω    118.00 147.00   1.00   12.00    --  112.00  77.00 150.00   29
  6  ω     40.00  69.00   1.00   12.00    --  112.00 -61.00-150.00   29
  7  ω    125.00 153.00   1.00   12.00    --  112.00  77.00   0.00   28
  8  ω    127.00 157.00   1.00   12.00    --  112.00 111.00   0.00   30
  9  ω     40.00  65.00   1.00   12.00    --  112.00 -61.00 -90.00   25
 10  ω     85.00 112.00   1.00   12.00    --  112.00  61.00 -60.00   27
 11  ω    129.00 154.00   1.00   12.00    --  112.00  61.00 -60.00   25
 12  ω     38.00 107.00   1.00   12.00    --  112.00-111.00  60.00   69
 13  ω     30.00  66.00   1.00   12.00    --  112.00 -94.00-150.00   36
 14  ω     88.00 119.00   1.00   12.00    --  112.00  45.00  90.00   31
 15  ω     40.00  77.00   1.00   12.00    --  112.00-111.00-150.00   37
 16  ω    117.00 158.00   1.00   12.00    --  112.00  30.00  30.00   41
 17  ω     41.00 106.00   1.00   12.00    --  112.00-111.00 120.00   65
 18  ω    107.00 158.00   1.00   12.00    --  112.00  30.00 150.00   51
 19  ω     44.00  69.00   1.00   12.00    --  112.00 -61.00-120.00   25
 20  ω     44.00  71.00   1.00   12.00    --  112.00 -61.00  30.00   27
 21  ω     85.00 121.00   1.00   12.00    --  112.00  61.00  90.00   36
 22  ω     87.00 127.00   1.00   12.00    --  112.00 111.00-180.00   40
 23  ω     37.00  65.00   1.00   12.00    --  112.00 -94.00  30.00   28
 24  ω     76.00 101.00   1.00   12.00    --  112.00 -94.00  30.00   25
 25  ω    113.00 140.00   1.00   12.00    --  112.00  45.00  60.00   27
 26  ω     37.00  73.00   1.00   12.00    --  112.00-111.00-180.00   36
 27  ω     88.00 122.00   1.00   12.00    --  112.00  61.00   0.00   34
 28  ω     60.00 120.00   1.00   12.00    --  112.00 178.00-150.00   60
 29  ω     86.00 111.00   1.00   12.00    --  112.00 111.00   0.00   25
 30  ω    129.00 154.00   1.00   12.00    --  112.00  45.00  90.00   25
 31  ω     85.00 110.00   1.00   12.00    --  112.00  77.00   0.00   25
 32  ω     42.00  69.00   1.00   12.00    --  112.00 -85.00   0.00   27
 33  ω     42.00 109.00   1.00   12.00    --  112.00-111.00-120.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0610460000
_diffrn_orient_matrix_UB_12      -0.0533644000
_diffrn_orient_matrix_UB_13      0.0520819000
_diffrn_orient_matrix_UB_21      0.0177610000
_diffrn_orient_matrix_UB_22      -0.0916992000
_diffrn_orient_matrix_UB_23      -0.0462679000
_diffrn_orient_matrix_UB_31      0.0888102000
_diffrn_orient_matrix_UB_32      0.0549646000
_diffrn_orient_matrix_UB_33      -0.0265094000
_diffrn_oxdiff_digest_frames     
;
01b06ecbd72c9ed28696e41d7bbdaaa73e00027aa22
;
_diffrn_oxdiff_digest_hkl        
;
010ceb0f389822129ee4e83a32104d125178e8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3607
_reflns_number_total             3923
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.056
_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)+(0.0792P)²+1.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1217
_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:
 C006(H006), C00E(H00E), C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00P(H00D,H00H,H00I)
;
_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
S001 S 0.38842(3) 0.96396(3) 0.82472(2) 0.03255(14) Uani 1 1 d . . . . .
S002 S 0.57235(3) 1.07039(3) 0.81507(2) 0.03295(14) Uani 1 1 d . . . . .
O003 O 0.55425(9) 0.86233(9) 0.79892(5) 0.0321(3) Uani 1 1 d . . . . .
O004 O 0.56019(10) 0.87801(10) 0.90846(6) 0.0398(3) Uani 1 1 d . . . . .
C005 C 0.64610(11) 0.56156(13) 0.80131(8) 0.0327(3) Uani 1 1 d . . . . .
C006 C 0.61122(11) 0.66355(14) 0.80314(8) 0.0320(3) Uani 1 1 d . . . . .
H006 H 0.584297 0.692450 0.765065 0.038 Uiso 1 1 calc R . . . .
C007 C 0.57422(12) 0.82836(14) 0.85995(7) 0.0323(3) Uani 1 1 d . . . . .
C008 C 0.61488(11) 0.72303(14) 0.85857(8) 0.0327(3) Uani 1 1 d . . . . .
C009 C 0.50509(12) 0.95928(12) 0.78754(7) 0.0292(3) Uani 1 1 d . . . . .
C00A C 0.62961(13) 0.53814(15) 0.67886(9) 0.0367(4) Uani 1 1 d . . . . .
C00B C 0.50290(12) 1.09596(13) 0.88420(7) 0.0333(3) Uani 1 1 d . . . . .
C00C C 0.41960(12) 1.04873(14) 0.88850(8) 0.0334(3) Uani 1 1 d . . . . .
C00D C 0.64257(11) 0.49744(13) 0.74370(9) 0.0361(4) Uani 1 1 d . . . . .
C00E C 0.68477(13) 0.58089(15) 0.91605(9) 0.0390(4) Uani 1 1 d . . . . .
H00E H 0.710972 0.552893 0.954615 0.047 Uiso 1 1 calc R . . . .
C00F C 0.65465(12) 0.68218(14) 0.91569(8) 0.0358(4) Uani 1 1 d . . . . .
H00F H 0.660515 0.723988 0.953311 0.043 Uiso 1 1 calc R . . . .
C00G C 0.64532(13) 0.64223(15) 0.66106(9) 0.0381(4) Uani 1 1 d . . . . .
H00G H 0.669066 0.689483 0.692369 0.046 Uiso 1 1 calc R . . . .
C00H C 0.67790(12) 0.51750(14) 0.86091(9) 0.0366(4) Uani 1 1 d . . . . .
C00I C 0.54889(14) 1.16433(15) 0.93387(9) 0.0413(4) Uani 1 1 d . . . . .
H00A H 0.608248 1.132463 0.948488 0.062 Uiso 1 1 calc GR . . . .
H00B H 0.506023 1.172919 0.970801 0.062 Uiso 1 1 calc GR . . . .
H00C H 0.562418 1.232264 0.914742 0.062 Uiso 1 1 calc GR . . . .
C00J C 0.65135(13) 0.38895(14) 0.75180(10) 0.0422(4) Uani 1 1 d . . . . .
C00K C 0.69716(14) 0.40950(15) 0.86463(10) 0.0428(4) Uani 1 1 d . . . . .
H00K H 0.722014 0.380600 0.903351 0.051 Uiso 1 1 calc R . . . .
C00L C 0.60566(13) 0.46713(16) 0.62842(10) 0.0433(4) Uani 1 1 d . . . . .
C00M C 0.67994(14) 0.34754(15) 0.81265(10) 0.0456(4) Uani 1 1 d . . . . .
H00M H 0.687191 0.274657 0.817065 0.055 Uiso 1 1 calc R . . . .
C00N C 0.62695(14) 0.67717(17) 0.59902(9) 0.0437(4) Uani 1 1 d . . . . .
H00N H 0.636658 0.748088 0.588526 0.052 Uiso 1 1 calc R . . . .
C00O C 0.59426(15) 0.60864(18) 0.55189(9) 0.0472(5) Uani 1 1 d . . . . .
H00O H 0.577936 0.633415 0.510077 0.057 Uiso 1 1 calc R . . . .
C00P C 0.35056(14) 1.05237(18) 0.94353(9) 0.0445(4) Uani 1 1 d . . . . .
H00D H 0.291399 1.084806 0.929012 0.067 Uiso 1 1 calc GR . . . .
H00H H 0.377659 1.092970 0.979086 0.067 Uiso 1 1 calc GR . . . .
H00I H 0.337452 0.981721 0.958509 0.067 Uiso 1 1 calc GR . . . .
C00Q C 0.58580(15) 0.50523(18) 0.56625(10) 0.0482(5) Uani 1 1 d . . . . .
H00Q H 0.566090 0.458380 0.533439 0.058 Uiso 1 1 calc R . . . .
C00R C 0.60668(16) 0.35826(17) 0.64044(12) 0.0514(5) Uani 1 1 d . . . . .
H00R H 0.589301 0.311586 0.606925 0.062 Uiso 1 1 calc R . . . .
C00S C 0.63229(16) 0.32042(16) 0.69945(12) 0.0518(5) Uani 1 1 d . . . . .
H00S H 0.637466 0.247665 0.705693 0.062 Uiso 1 1 calc R . . . .


_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
S001 C009 1.8162(17) . ?
S001 C00C 1.7684(17) . ?
S002 C009 1.8101(16) . ?
S002 C00B 1.7633(16) . ?
O003 C007 1.3652(19) . ?
O003 C009 1.4487(19) . ?
O004 C007 1.206(2) . ?
C005 C006 1.405(2) . ?
C005 C00D 1.451(3) . ?
C005 C00H 1.429(2) . ?
C006 C008 1.380(2) . ?
C007 C008 1.475(2) . ?
C008 C00F 1.410(2) . ?
C009 C009 1.559(3) 3_656 ?
C00A C00D 1.451(3) . ?
C00A C00G 1.410(3) . ?
C00A C00L 1.428(3) . ?
C00B C00C 1.326(3) . ?
C00B C00I 1.501(2) . ?
C00C C00P 1.498(2) . ?
C00D C00J 1.415(3) . ?
C00E C00F 1.374(3) . ?
C00E C00H 1.406(3) . ?
C00G C00N 1.384(3) . ?
C00H C00K 1.421(3) . ?
C00J C00M 1.425(3) . ?
C00J C00S 1.423(3) . ?
C00K C00M 1.361(3) . ?
C00L C00Q 1.404(3) . ?
C00L C00R 1.426(3) . ?
C00N C00O 1.394(3) . ?
C00O C00Q 1.372(3) . ?
C00R C00S 1.363(4) . ?

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
C00C S001 C009 96.38(8) . . ?
C00B S002 C009 96.44(8) . . ?
C007 O003 C009 121.71(12) . . ?
C006 C005 C00D 122.95(15) . . ?
C006 C005 C00H 117.32(16) . . ?
C00H C005 C00D 119.46(16) . . ?
C008 C006 C005 121.99(16) . . ?
O003 C007 C008 110.97(13) . . ?
O004 C007 O003 124.36(16) . . ?
O004 C007 C008 124.67(15) . . ?
C006 C008 C007 120.91(14) . . ?
C006 C008 C00F 120.19(16) . . ?
C00F C008 C007 118.85(15) . . ?
S002 C009 S001 108.35(8) . . ?
O003 C009 S001 113.14(10) . . ?
O003 C009 S002 112.45(11) . . ?
O003 C009 C009 101.87(10) . 3_656 ?
C009 C009 S001 109.76(15) 3_656 . ?
C009 C009 S002 111.18(9) 3_656 . ?
C00G C00A C00D 124.47(16) . . ?
C00G C00A C00L 117.21(17) . . ?
C00L C00A C00D 118.18(18) . . ?
C00C C00B S002 117.39(13) . . ?
C00C C00B C00I 127.35(16) . . ?
C00I C00B S002 115.13(13) . . ?
C00B C00C S001 117.01(13) . . ?
C00B C00C C00P 127.72(16) . . ?
C00P C00C S001 115.11(14) . . ?
C005 C00D C00A 123.81(16) . . ?
C00J C00D C005 117.62(17) . . ?
C00J C00D C00A 118.57(17) . . ?
C00F C00E C00H 121.82(16) . . ?
C00E C00F C008 118.88(16) . . ?
C00N C00G C00A 121.52(18) . . ?
C00E C00H C005 119.30(16) . . ?
C00E C00H C00K 120.85(16) . . ?
C00K C00H C005 119.76(17) . . ?
C00D C00J C00M 120.00(18) . . ?
C00D C00J C00S 120.52(19) . . ?
C00S C00J C00M 119.48(18) . . ?
C00M C00K C00H 119.91(17) . . ?
C00Q C00L C00A 119.40(19) . . ?
C00Q C00L C00R 120.40(19) . . ?
C00R C00L C00A 120.12(19) . . ?
C00K C00M C00J 121.84(18) . . ?
C00G C00N C00O 120.2(2) . . ?
C00Q C00O C00N 119.61(18) . . ?
C00O C00Q C00L 121.40(18) . . ?
C00S C00R C00L 120.75(19) . . ?
C00R C00S C00J 120.57(19) . . ?


_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id exp_1286
_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 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_exp_1617
_database_code_depnum_ccdc_archive 'CCDC 2142735'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        (TMTSeF)5([4]heliceneSO3)5
_chemical_formula_moiety         
'5(C18 H11 O3 S), 5(C10 H12 Se4), 2.5(C2 H3 N), H1.54 O3.26 S0.71'
_chemical_formula_sum            'C145 H124.04 N2.50 O18.26 S5.71 Se20'
_chemical_formula_weight         3955.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H22 Se4 S1 O3 '
_chemical_oxdiff_usercomment     'purple 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   11.9706(5)
_cell_length_b                   17.1872(7)
_cell_length_c                   35.0341(7)
_cell_angle_alpha                85.381(2)
_cell_angle_beta                 82.114(3)
_cell_angle_gamma                76.022(4)
_cell_volume                     6920.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15178
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9980
_cell_measurement_theta_min      3.5230
_cell_oxdiff_angle_alpha         85.381(2)
_cell_oxdiff_angle_beta          82.114(3)
_cell_oxdiff_angle_gamma         76.022(4)
_cell_oxdiff_length_a            11.9706(5)
_cell_oxdiff_length_b            17.1872(7)
_cell_oxdiff_length_c            35.0341(7)
_cell_oxdiff_measurement_reflns_used 15178
_cell_oxdiff_volume              6920.0(4)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3858
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 5 0.0332
0 -3 -5 0.0222
-5 -2 0 0.0680
5 1 -1 0.0893
3 4 5 0.0701
0 3 -5 0.0309
0 -3 5 0.0291

_exptl_crystal_preparation       electrocrystallization
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.055
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
-0.0076 2.9929 5.0018 -0.1717 0.0918 0.2868
0.0076 -2.9929 -5.0018 0.1717 -0.0918 -0.2868
-4.9930 -2.0236 -0.0028 -0.5072 0.2286 -0.3350
4.9955 1.0257 -0.9986 0.5432 -0.2746 0.2532
2.9886 4.0074 5.0030 0.1334 -0.0591 0.4755
-0.0066 2.9970 -4.9875 0.1473 0.3222 0.0810
0.0066 -2.9970 4.9875 -0.1473 -0.3222 -0.0810

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            45049
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.663
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  32.00   1.00    7.50    --  -41.36  57.00-120.00   95
  2  ω    -69.00  32.00   1.00    7.50    --  -41.36  77.00 -30.00  101
  3  ω    -68.00  27.00   1.00    7.50    --  -41.36  85.00  94.00   95
  4  ω     81.00 142.00   1.00   32.50    --  103.45  45.00 120.00   61
  5  ω     31.00 112.00   1.00   32.50    --  103.45-125.00 -60.00   81
  6  ω     88.00 158.00   1.00   32.50    --  103.45  77.00  60.00   70
  7  ω     28.00 105.00   1.00   32.50    --  103.45 -77.00  30.00   77
  8  ω     82.00 158.00   1.00   32.50    --  103.45  77.00 -60.00   76
  9  ω     27.00  92.00   1.00   32.50    --  103.45 -77.00-180.00   65
 10  ω     42.00 112.00   1.00   32.50    --  103.45-125.00-180.00   70
 11  ω     74.00 156.00   1.00   32.50    --  103.45  61.00   0.00   82
 12  ω     27.00 105.00   1.00   32.50    --  103.45 -77.00 -60.00   78
 13  ω     30.00  55.00   1.00   32.50    --  103.45-125.00  90.00   25
 14  ω     85.00 112.00   1.00   32.50    --  103.45-125.00  90.00   27
 15  ω     83.00 147.00   1.00   32.50    --  103.45  77.00-150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1031287000
_diffrn_orient_matrix_UB_12      -0.0037643000
_diffrn_orient_matrix_UB_13      -0.0319246000
_diffrn_orient_matrix_UB_21      -0.0737437000
_diffrn_orient_matrix_UB_22      0.0690098000
_diffrn_orient_matrix_UB_23      -0.0230434000
_diffrn_orient_matrix_UB_31      0.0421860000
_diffrn_orient_matrix_UB_32      0.0614521000
_diffrn_orient_matrix_UB_33      0.0206243000
_diffrn_oxdiff_digest_frames     
;
01bf47ddc8970953421afdde74e480b8dd011130f8c
;
_diffrn_oxdiff_digest_hkl        
;
017c2b6a587f82c0c775ffdfbccba1919427df
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21324
_reflns_number_total             26060
_reflns_odcompleteness_completeness 98.57
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1854
_refine_ls_number_reflns         26060
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.064
_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)+(0.0712P)²+32.6612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5E-C4E = C5E-C24E = C6E-C1E = C6E-C21E = C14E-C18E = C14E-C28E = C13E-C15E
 1.4 with sigma of 0.01
 C13E-C15E = C24E-C23E = C4E-C3E = C16E-C15E = C22E-C23E = C23E-C24E
 1.4 with sigma of 0.01
 S1F-O1F = S1E-O3E = S1E-O1E = S1F-O3F = S1F-O2F = S1E-O2E
 1.45 with sigma of 0.02
 H5G-O2E
 2 with sigma of 0.02
 H4GA-O1F
 2 with sigma of 0.02
 O2E-O1E
 2.42 with sigma of 0.04
 O1E-O3E
 2.42 with sigma of 0.04
 O3E-O2E
 2.42 with sigma of 0.04
 O2D-O1D = O1F-O3F
 2.42 with sigma of 0.04
 O2F-O1F
 2.42 with sigma of 0.04
 O3F-O2F
 2.42 with sigma of 0.04
 C22E-C24E \\sim C21E-C23E \\sim C1E-C3E \\sim C2E-C4E
 with sigma of 0.04
 S1E-O1E \\sim S1F-O1F
 with sigma of 0.02
 S1E-O2E \\sim S1F-O2F
 with sigma of 0.02
 S1E-O3E \\sim S1F-O3F
 with sigma of 0.02
 S1E-C15E \\sim S1F-C15E
 with sigma of 0.02
 O1E-O2E \\sim O1F-O2F
 with sigma of 0.04
 O1E-O3E \\sim O1F-O3F
 with sigma of 0.04
 O1E-C15E \\sim O1F-C15E
 with sigma of 0.04
 O2E-O3E \\sim O2F-O3F
 with sigma of 0.04
 O2E-C15E \\sim O2F-C15E
 with sigma of 0.04
 O3E-C15E \\sim O3F-C15E
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O3F) \\sim Ueq, Uanis(S1F) \\sim Ueq, Uanis(O2E) \\sim Ueq, Uanis(O2F)
\\sim Ueq, Uanis(S1E) \\sim Ueq, Uanis(O1E) \\sim Ueq, Uanis(O1F) \\sim Ueq,
Uanis(O3E) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3F) \\sim Ueq, Uanis(S1F) \\sim Ueq, Uanis(O1F) \\sim Ueq, Uanis(O2F)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O1G) \\sim Ueq, Uanis(S1G) \\sim Ueq, Uanis(O2G) \\sim Ueq, Uanis(O5G)
\\sim Ueq, Uanis(O3G) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(O3F) = Uanis(S1F) = Uanis(O2F) = Uanis(O1F)
4. Rigid body (RIGU) restrains
 C2E, C3E, C4E, C1E, C6E, C10E, C5E, C7E, C8E, C9E, C11E, C12E, C13E, C14E,
 C18E, C17E, C16E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1E, O3E, O1E, O2E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16E, C4E, C3E, C2E, C1E, C17E, C18E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24E, C23E, C22E, C21E, C27E, C28E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3F, S1F, O2E, O2F, O1F, O3E, O1E, S1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1G, S1G, O2G, O5G, O3G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C2E, C1E} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17E, C18E}
{C4E, C3E, C2E, C1E} sigma for 1-2: 0.02, 1-3: 0.04
as
{C24E, C23E, C22E, C21E}
{C17E, C18E} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27E, C28E}
6. Others
 Sof(O1F)=Sof(O2F)=Sof(S1F)=Sof(O3F)=1-FVAR(1)
 Sof(S1E)=Sof(O1E)=Sof(O2E)=Sof(O3E)=Sof(S1G)=Sof(O1G)=Sof(O2G)=Sof(O3G)=
 Sof(O5G)=Sof(H5G)=FVAR(1)
 Fixed Sof: C2I(0.5) H2IA(0.5) H2IB(0.5) H2IC(0.5) C1I(0.5) N1I(0.5) H16E(0.5)
 H16A(0.5) C4E(0.5) H4E(0.5) C3E(0.5) H3E(0.5) C2E(0.5) H2E(0.5) C1E(0.5)
 H1E(0.5) C17E(0.5) H17E(0.5) C18E(0.5) H18E(0.5) C24E(0.5) H24E(0.5) C23E(0.5)
 H23E(0.5) C22E(0.5) H22E(0.5) C21E(0.5) H21E(0.5) C27E(0.5) H27E(0.5)
 C28E(0.5) H28E(0.5) O4G(0.41461) H4GA(0.41461) H4GB(0.41461)
7.a Free rotating group:
 O4G(H4GA,H4GB)
7.b Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C7C(H7C), C8C(H8C), C12C(H12C),
 C11C(H11C), C16C(H16C), C17C(H17C), C18C(H18C), C1A(H1A), C1B(H1B), C1D(H1D),
 C2A(H2A), C2B(H2B), C2D(H2D), C3A(H3A), C3D(H3D), C3B(H3B), C4A(H4A), C4B(H4B),
  C7A(H7A), C6D(H6D), C8A(H8A), C7E(H7E), C7D(H7D), C7B(H7B), C8E(H8E),
 C8B(H8B), C11A(H11A), C10D(H10D), C12A(H12A), C11E(H11E), C11D(H11D),
 C11B(H11B), C12E(H12E), C12B(H12B), C16A(H16B), C15D(H15D), C17A(H17A),
 C16D(H16F), C16B(H16D), C18A(H18A), C17D(H17D), C18B(H18B), C19D(H19D),
 C17B(H17B), C16E(H16E), C16E(H16A), C4E(H4E), C3E(H3E), C2E(H2E), C1E(H1E),
 C17E(H17E), C18E(H18E), C24E(H24E), C23E(H23E), C22E(H22E), C21E(H21E),
 C27E(H27E), C28E(H28E)
7.c Idealised Me refined with riding coordinates:
 C22A(H22A,H22B,H22C)
7.d Idealised Me refined as rotating group:
 C19C(H19E,H19F,H19G), C25C(H25D,H25E,H25F), C22C(H22D,H22F,H22G), C28C(H28D,
 H28F,H28G), C2I(H2IA,H2IB,H2IC), C2H(H2HA,H2HB,H2HC), C2G(H2GA,H2GB,H2GC),
 C19B(H19H,H19I,H19J), C22D(H22K,H22L,H22M), C22B(H22H,H22I,H22J), C25A(H25A,
 H25B,H25C), C25D(H25J,H25K,H25L), C25B(H25G,H25H,H25I), C28A(H28A,H28B,H28C),
 C28B(H28H,H28I,H28J), C28D(H28K,H28L,H28M), C30E(H30A,H30B,H30C), C33E(H33A,
 H33B,H33C), C37E(H37A,H37B,H37C), C39E(H39A,H39B,H39C), C19A(H19A,H19B,H19C),
 C18D(H18D,H18F,H18G)
7.e Idealised tetrahedral OH refined with riding coordinates:
 O5G(H5G)
;

# start Validation Reply Form

_vrf_PLAT410_exp_1617            
;
PROBLEM: Short Intra H...H Contact H ..H . 1.87 Ang.
RESPONSE: This short distance is due to the constrained, curved structure of the
 [4]helicene moiety placing H atoms in close proximity.
;
_vrf_PLAT430_exp_1617            
;
PROBLEM: Short Inter D...A Contact Se ... O 2.86 Ang.
RESPONSE: This short distance is due to a combination of chalcogen bonding, 
 ionic interactions and H-bonding with the close -CH3 groups. 
;
# end Validation Reply Form


_atom_sites_solution_hydrogens   mixed
_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
C1C C 0.8565(6) 0.6485(5) 0.2996(2) 0.0391(16) Uani 1 1 d . . . . .
H1C H 0.869670 0.665905 0.273940 0.047 Uiso 1 1 calc R . . . .
C2C C 0.9320(7) 0.5823(5) 0.3138(2) 0.0436(17) Uani 1 1 d . . . . .
H2C H 0.995387 0.556058 0.297471 0.052 Uiso 1 1 calc R . . . .
C3C C 0.9163(8) 0.5538(5) 0.3517(3) 0.0483(19) Uani 1 1 d . . . . .
H3C H 0.965903 0.507460 0.360486 0.058 Uiso 1 1 calc R . . . .
C4C C 0.8255(8) 0.5955(5) 0.3760(2) 0.0468(18) Uani 1 1 d . . . . .
H4C H 0.815431 0.577670 0.401755 0.056 Uiso 1 1 calc R . . . .
C5C C 0.7474(7) 0.6646(5) 0.3630(2) 0.0439(18) Uani 1 1 d . . . . .
C6C C 0.7594(6) 0.6902(4) 0.3234(2) 0.0348(14) Uani 1 1 d . . . . .
C7C C 0.6628(7) 0.7094(5) 0.3905(2) 0.0462(18) Uani 1 1 d . . . . .
H7C H 0.651515 0.689224 0.415799 0.055 Uiso 1 1 calc R . . . .
C8C C 0.5987(7) 0.7822(6) 0.3792(2) 0.0456(18) Uani 1 1 d . . . . .
H8C H 0.549588 0.814655 0.397548 0.055 Uiso 1 1 calc R . . . .
C9C C 0.6059(6) 0.8095(5) 0.3394(2) 0.0386(16) Uani 1 1 d . . . . .
C14C C 0.6645(6) 0.7872(4) 0.2708(2) 0.0326(14) Uani 1 1 d . . . . .
C13C C 0.5952(6) 0.8667(4) 0.2620(2) 0.0339(14) Uani 1 1 d . . . . .
C12C C 0.5352(6) 0.9151(5) 0.2928(2) 0.0372(15) Uani 1 1 d . . . . .
H12C H 0.494518 0.967335 0.287444 0.045 Uiso 1 1 calc R . . . .
C11C C 0.5365(6) 0.8865(5) 0.3298(2) 0.0380(15) Uani 1 1 d . . . . .
H11C H 0.491205 0.917552 0.349323 0.046 Uiso 1 1 calc R . . . .
C10C C 0.6771(6) 0.7620(4) 0.3107(2) 0.0337(14) Uani 1 1 d . . . . .
C16C C 0.6388(6) 0.8436(5) 0.1931(2) 0.0394(16) Uani 1 1 d . . . . .
H16C H 0.635796 0.862542 0.167493 0.047 Uiso 1 1 calc R . . . .
C15C C 0.5839(6) 0.8931(5) 0.2226(2) 0.0367(15) Uani 1 1 d . . . . .
C17C C 0.6993(6) 0.7646(5) 0.2017(2) 0.0392(16) Uani 1 1 d . . . . .
H17C H 0.733012 0.730418 0.181898 0.047 Uiso 1 1 calc R . . . .
S1A S 0.52392(13) 0.42630(10) 0.10395(5) 0.0323(3) Uani 1 1 d . . . . .
Se1A Se 0.84542(7) 0.53371(5) 0.94947(2) 0.03842(17) Uani 1 1 d . . . . .
C19C C 0.6927(6) 0.9649(4) 0.4436(2) 0.0358(15) Uani 1 1 d . . . . .
H19E H 0.610374 0.976369 0.443063 0.054 Uiso 1 1 calc GR . . . .
H19F H 0.708546 0.978240 0.468107 0.054 Uiso 1 1 calc GR . . . .
H19G H 0.725239 0.908850 0.439923 0.054 Uiso 1 1 calc GR . . . .
C18C C 0.7088(6) 0.7378(4) 0.2394(2) 0.0349(14) Uani 1 1 d . . . . .
H18C H 0.746110 0.684653 0.244407 0.042 Uiso 1 1 calc R . . . .
O1A O 0.6202(4) 0.3836(3) 0.07768(15) 0.0371(10) Uani 1 1 d . . . . .
C1A C 0.5574(7) 0.8403(4) 0.0793(2) 0.0397(15) Uani 1 1 d . . . . .
H1A H 0.531777 0.816079 0.102473 0.048 Uiso 1 1 calc R . . . .
S1B S 0.93517(15) 0.56939(11) 0.19239(5) 0.0366(4) Uani 1 1 d . . . . .
Se1B Se 0.16343(7) 0.68583(5) 0.24820(2) 0.03936(18) Uani 1 1 d . . . . .
O1B O 1.0019(5) 0.6126(4) 0.21072(18) 0.0492(13) Uani 1 1 d . . . . .
C1B C 1.2147(6) 0.1762(5) 0.1356(2) 0.0387(15) Uani 1 1 d . . . . .
H1B H 1.239910 0.205891 0.152258 0.046 Uiso 1 1 calc R . . . .
C1D C 0.8730(7) 0.3784(5) 0.3304(3) 0.0453(18) Uani 1 1 d . . . . .
H1D H 0.811518 0.405072 0.347313 0.054 Uiso 1 1 calc R . . . .
S1D S 1.32317(15) -0.02980(11) 0.42819(5) 0.0341(3) Uani 1 1 d . . . . .
Se1D Se 0.64760(7) 0.31120(5) 0.30842(2) 0.03707(17) Uani 1 1 d . . . . .
O1D O 1.2922(5) -0.0929(3) 0.40930(15) 0.0422(12) Uani 1 1 d D . . . .
S1C S 0.48932(15) 0.98523(11) 0.20957(5) 0.0368(4) Uani 1 1 d . . . . .
Se1C Se 0.89078(7) 1.16076(5) 0.27577(2) 0.03708(17) Uani 1 1 d . . . . .
O1C O 0.5171(5) 1.0485(3) 0.22918(16) 0.0437(12) Uani 1 1 d . . . . .
S1E S 0.7160(4) 0.6164(3) 0.50821(11) 0.0701(13) Uani 0.712(7) 1 d D U P A 1
O1E O 0.7071(9) 0.6988(5) 0.5126(3) 0.074(3) Uani 0.712(7) 1 d D U P A 1
O2E O 0.690(2) 0.5895(11) 0.4733(3) 0.173(9) Uani 0.712(7) 1 d D U P A 1
O3E O 0.8356(10) 0.5692(9) 0.5147(5) 0.130(7) Uani 0.712(7) 1 d D U P A 1
Se1E Se 0.09564(7) 0.95142(5) 0.28204(2) 0.04112(18) Uani 1 1 d . . . . .
C26C C 0.7783(7) 1.1098(5) 0.22160(19) 0.0386(15) Uani 1 1 d . . . . .
C25C C 0.7451(9) 1.0971(7) 0.1829(2) 0.063(3) Uani 1 1 d . . . . .
H25D H 0.668863 1.086925 0.186354 0.095 Uiso 1 1 calc GR . . . .
H25E H 0.799735 1.051965 0.171518 0.095 Uiso 1 1 calc GR . . . .
H25F H 0.745657 1.144245 0.166313 0.095 Uiso 1 1 calc GR . . . .
C24C C 0.7991(6) 1.0921(4) 0.2985(2) 0.0339(14) Uani 1 1 d . . . . .
C23C C 0.7931(6) 1.0739(4) 0.33707(19) 0.0296(13) Uani 1 1 d . . . . .
C22C C 0.8694(7) 1.0727(5) 0.4499(2) 0.0432(17) Uani 1 1 d . . . . .
H22D H 0.859692 1.129257 0.452279 0.065 Uiso 1 1 calc GR . . . .
H22F H 0.950370 1.046741 0.448046 0.065 Uiso 1 1 calc GR . . . .
H22G H 0.828734 1.050782 0.472070 0.065 Uiso 1 1 calc GR . . . .
C21C C 0.8213(6) 1.0591(5) 0.41406(19) 0.0358(15) Uani 1 1 d . . . . .
C20C C 0.7470(6) 1.0148(4) 0.41132(19) 0.0318(13) Uani 1 1 d . . . . .
N1H N 0.7014(9) 0.1429(7) 0.0679(3) 0.087(3) Uani 1 1 d . . . . .
C1H C 0.6245(10) 0.1660(7) 0.0902(3) 0.063(3) Uani 1 1 d . . . . .
C1G C 0.2236(10) 0.8654(6) 0.0601(3) 0.061(2) Uani 1 1 d . . . . .
N1G N 0.1658(12) 0.8540(8) 0.0882(3) 0.095(4) Uani 1 1 d . . . . .
C28C C 0.9146(8) 1.1980(6) 0.1944(2) 0.051(2) Uani 1 1 d . . . . .
H28D H 0.873277 1.205720 0.172262 0.077 Uiso 1 1 calc GR . . . .
H28F H 0.992272 1.167348 0.187721 0.077 Uiso 1 1 calc GR . . . .
H28G H 0.916832 1.249320 0.202903 0.077 Uiso 1 1 calc GR . . . .
C27C C 0.8539(7) 1.1537(5) 0.2264(2) 0.0417(16) Uani 1 1 d . . . . .
C2A C 0.5664(8) 0.9189(5) 0.0791(2) 0.0502(19) Uani 1 1 d . . . . .
H2A H 0.547849 0.946380 0.101801 0.060 Uiso 1 1 calc R . . . .
O2A O 0.4130(4) 0.4379(3) 0.08951(15) 0.0384(11) Uani 1 1 d . . . . .
Se2A Se 0.81738(6) 0.44886(5) 1.03182(2) 0.03460(16) Uani 1 1 d . . . . .
C2B C 1.2746(7) 0.0993(5) 0.1293(2) 0.0420(17) Uani 1 1 d . . . . .
H2B H 1.339731 0.077242 0.141723 0.050 Uiso 1 1 calc R . . . .
O2B O 0.8915(5) 0.6118(3) 0.15797(16) 0.0470(13) Uani 1 1 d . . . . .
Se2B Se 0.33404(7) 0.79784(5) 0.25180(2) 0.04121(18) Uani 1 1 d . . . . .
Se2E Se -0.07913(7) 0.84451(5) 0.27587(2) 0.04332(19) Uani 1 1 d . . . . .
C2D C 0.8890(8) 0.4082(5) 0.2921(3) 0.051(2) Uani 1 1 d . . . . .
H2D H 0.840226 0.455593 0.283931 0.061 Uiso 1 1 calc R . . . .
O2D O 1.4391(4) -0.0193(3) 0.41342(14) 0.0399(11) Uani 1 1 d D . . . .
Se2D Se 0.47060(7) 0.20783(5) 0.30066(2) 0.03736(17) Uani 1 1 d . . . . .
O2C O 0.5121(5) 0.9939(4) 0.16796(16) 0.0497(14) Uani 1 1 d . . . . .
Se2C Se 0.71326(6) 1.05773(5) 0.26556(2) 0.03458(16) Uani 1 1 d . . . . .
O3A O 0.5234(5) 0.3916(3) 0.14318(15) 0.0413(11) Uani 1 1 d . . . . .
C2I C 0.876(3) 0.9818(13) 0.0909(7) 0.087(8) Uani 0.5 1 d . . P B -1
H2IA H 0.866778 1.027464 0.106166 0.130 Uiso 0.5 1 calc GR . P B -1
H2IB H 0.929914 0.936967 0.101401 0.130 Uiso 0.5 1 calc GR . P B -1
H2IC H 0.802802 0.968565 0.091176 0.130 Uiso 0.5 1 calc GR . P B -1
C1I C 0.9213(18) 1.0009(9) 0.0512(6) 0.055(4) Uani 0.5 1 d . . P B -1
N1I N 0.960(2) 1.0102(10) 0.0193(7) 0.084(6) Uani 0.5 1 d . . P B -1
C2H C 0.5260(9) 0.1976(6) 0.1185(3) 0.062(2) Uani 1 1 d . . . . .
H2HA H 0.522768 0.159197 0.139894 0.092 Uiso 1 1 calc GR . . . .
H2HB H 0.455639 0.207583 0.106818 0.092 Uiso 1 1 calc GR . . . .
H2HC H 0.534837 0.246796 0.127558 0.092 Uiso 1 1 calc GR . . . .
C2G C 0.2931(11) 0.8822(8) 0.0252(3) 0.076(3) Uani 1 1 d . . . . .
H2GA H 0.243670 0.906796 0.006103 0.114 Uiso 1 1 calc GR . . . .
H2GB H 0.343125 0.833087 0.016040 0.114 Uiso 1 1 calc GR . . . .
H2GC H 0.339240 0.918028 0.030212 0.114 Uiso 1 1 calc GR . . . .
Se3A Se 0.88554(6) 0.60588(5) 1.07043(2) 0.03516(16) Uani 1 1 d . . . . .
C3A C 0.6036(8) 0.9566(5) 0.0446(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.614011 1.008563 0.044399 0.062 Uiso 1 1 calc R . . . .
C3D C 0.9757(9) 0.3676(5) 0.2673(3) 0.053(2) Uani 1 1 d . . . . .
H3D H 0.984289 0.386853 0.241717 0.064 Uiso 1 1 calc R . . . .
O3D O 1.3045(5) -0.0386(3) 0.46991(14) 0.0451(12) Uani 1 1 d . . . . .
Se3D Se 0.46283(7) 0.15701(5) 0.39694(2) 0.03656(17) Uani 1 1 d . . . . .
O3C O 0.3728(4) 0.9740(4) 0.22340(17) 0.0455(12) Uani 1 1 d . . . . .
Se3C Se 0.87528(7) 1.11324(5) 0.36932(2) 0.03796(17) Uani 1 1 d . . . . .
C3B C 1.2388(7) 0.0536(5) 0.1043(2) 0.0439(17) Uani 1 1 d . . . . .
H3B H 1.283133 0.002421 0.098776 0.053 Uiso 1 1 calc R . . . .
O3B O 0.8457(5) 0.5434(3) 0.21895(15) 0.0438(12) Uani 1 1 d . . . . .
Se3B Se 0.32442(7) 0.75604(5) 0.34883(2) 0.04154(19) Uani 1 1 d . . . . .
Se3E Se -0.09352(7) 0.79832(5) 0.37060(2) 0.03963(18) Uani 1 1 d . . . . .
Se4A Se 0.91109(7) 0.68650(5) 0.98690(2) 0.03922(18) Uani 1 1 d . . . . .
C4A C 0.6247(8) 0.9171(5) 0.0113(2) 0.0492(19) Uani 1 1 d . . . . .
H4A H 0.647320 0.943199 -0.011756 0.059 Uiso 1 1 calc R . . . .
C4D C 1.0544(7) 0.2963(5) 0.2789(2) 0.0428(18) Uani 1 1 d . . . . .
Se4D Se 0.63207(7) 0.26685(5) 0.40393(2) 0.03861(17) Uani 1 1 d . . . . .
Se4C Se 0.69841(6) 1.00773(4) 0.36280(2) 0.03176(15) Uani 1 1 d . . . . .
C4B C 1.1410(7) 0.0829(5) 0.0880(2) 0.0465(18) Uani 1 1 d . . . . .
H4B H 1.117222 0.051334 0.071855 0.056 Uiso 1 1 calc R . . . .
Se4B Se 0.15342(7) 0.64652(5) 0.34344(2) 0.04011(18) Uani 1 1 d . . . . .
Se4E Se 0.08350(7) 0.90236(5) 0.37897(2) 0.03795(17) Uani 1 1 d . . . . .
C5A C 0.6130(6) 0.8371(4) 0.0109(2) 0.0364(15) Uani 1 1 d . . . . .
C6A C 0.5854(6) 0.7946(5) 0.0459(2) 0.0366(15) Uani 1 1 d . . . . .
C5E C 0.5995(9) 0.4930(6) 0.7248(3) 0.064(2) Uani 1 1 d D U . . .
C5D C 1.0440(7) 0.2689(4) 0.3184(2) 0.0376(16) Uani 1 1 d . . . . .
C5B C 1.0734(6) 0.1616(4) 0.09531(19) 0.0364(15) Uani 1 1 d . . . . .
C7A C 0.6207(7) 0.8013(5) -0.0250(2) 0.0411(16) Uani 1 1 d . . . . .
H7A H 0.642807 0.828039 -0.047925 0.049 Uiso 1 1 calc R . . . .
C6E C 0.5656(8) 0.4966(5) 0.6884(3) 0.0532(18) Uani 1 1 d D U . . .
C6D C 1.1361(8) 0.2518(5) 0.2509(2) 0.0468(19) Uani 1 1 d . . . . .
H6D H 1.145002 0.272997 0.225663 0.056 Uiso 1 1 calc R . . . .
C6B C 1.1148(6) 0.2119(4) 0.11735(19) 0.0347(14) Uani 1 1 d . . . . .
C8A C 0.5963(6) 0.7290(4) -0.0261(2) 0.0378(15) Uani 1 1 d . . . . .
H8A H 0.595319 0.708167 -0.049696 0.045 Uiso 1 1 calc R . . . .
C7E C 0.6867(10) 0.5331(9) 0.7322(4) 0.083(3) Uani 1 1 d . U . . .
H7E H 0.709376 0.531803 0.756608 0.100 Uiso 1 1 calc R . . . .
C7D C 1.2008(7) 0.1791(6) 0.2603(2) 0.0457(18) Uani 1 1 d . . . . .
H7D H 1.248199 0.147850 0.241223 0.055 Uiso 1 1 calc R . . . .
C7B C 0.9606(7) 0.1869(4) 0.0829(2) 0.0378(15) Uani 1 1 d . . . . .
H7B H 0.935604 0.154584 0.067455 0.045 Uiso 1 1 calc R . . . .
C9A C 0.5723(6) 0.6845(4) 0.0086(2) 0.0341(14) Uani 1 1 d . . . . .
C8E C 0.7343(11) 0.5733(8) 0.7011(3) 0.076(3) Uani 1 1 d . U . . .
H8E H 0.790895 0.599589 0.705064 0.091 Uiso 1 1 calc R . . . .
C8D C 1.1967(6) 0.1497(5) 0.3001(2) 0.0366(15) Uani 1 1 d . . . . .
C8B C 0.8904(6) 0.2581(5) 0.09364(19) 0.0364(15) Uani 1 1 d . . . . .
H8B H 0.815051 0.272098 0.087229 0.044 Uiso 1 1 calc R . . . .
C10A C 0.5773(6) 0.7112(4) 0.0454(2) 0.0341(14) Uani 1 1 d . . . . .
C9E C 0.7021(9) 0.5772(6) 0.6633(3) 0.061(2) Uani 1 1 d . U . . .
C9D C 1.1275(6) 0.1963(5) 0.3298(2) 0.0357(15) Uani 1 1 d . . . . .
C9B C 0.9300(6) 0.3119(4) 0.11463(18) 0.0325(14) Uani 1 1 d . . . . .
C11A C 0.5461(7) 0.6086(5) 0.0062(2) 0.0404(16) Uani 1 1 d . . . . .
H11A H 0.540867 0.591746 -0.017926 0.049 Uiso 1 1 calc R . . . .
C10E C 0.6133(8) 0.5379(5) 0.6550(3) 0.0512(17) Uani 1 1 d . U . . .
C10D C 1.2646(7) 0.0717(5) 0.3088(2) 0.0404(16) Uani 1 1 d . . . . .
H10D H 1.306267 0.040663 0.288652 0.049 Uiso 1 1 calc R . . . .
C10B C 1.0443(6) 0.2937(4) 0.12420(18) 0.0306(13) Uani 1 1 d . . . . .
C12A C 0.5286(6) 0.5605(5) 0.0375(2) 0.0377(15) Uani 1 1 d . . . . .
H12A H 0.504130 0.513887 0.035096 0.045 Uiso 1 1 calc R . . . .
C11E C 0.7569(9) 0.6206(7) 0.6326(3) 0.068(2) Uani 1 1 d . U . . .
H11E H 0.810884 0.647578 0.638185 0.081 Uiso 1 1 calc R . . . .
C11D C 1.2701(6) 0.0415(4) 0.3455(2) 0.0345(14) Uani 1 1 d . . . . .
H11D H 1.310965 -0.010928 0.350306 0.041 Uiso 1 1 calc R . . . .
C11B C 0.8492(6) 0.3829(4) 0.12783(19) 0.0336(14) Uani 1 1 d . . . . .
H11B H 0.773476 0.393928 0.121828 0.040 Uiso 1 1 calc R . . . .
C13A C 0.5478(5) 0.5808(4) 0.07471(19) 0.0304(13) Uani 1 1 d . . . . .
C12E C 0.7329(8) 0.6234(6) 0.5966(3) 0.063(2) Uani 1 1 d . U . . .
H12E H 0.769506 0.652754 0.577498 0.076 Uiso 1 1 calc R . . . .
C12D C 1.2131(6) 0.0903(4) 0.37696(19) 0.0309(13) Uani 1 1 d . . . . .
C12B C 0.8815(6) 0.4344(4) 0.14898(19) 0.0335(14) Uani 1 1 d . . . . .
H12B H 0.826204 0.478036 0.159126 0.040 Uiso 1 1 calc R . . . .
C14A C 0.5750(6) 0.6567(4) 0.07826(19) 0.0337(14) Uani 1 1 d . . . . .
C13E C 0.6511(8) 0.5815(6) 0.5866(2) 0.055(2) Uani 1 1 d D U . . .
C13D C 1.1450(6) 0.1683(4) 0.3692(2) 0.0338(14) Uani 1 1 d . . . . .
C13B C 0.9990(6) 0.4227(4) 0.15587(19) 0.0313(13) Uani 1 1 d . . . . .
C15A C 0.5504(6) 0.5242(4) 0.10673(19) 0.0323(14) Uani 1 1 d . . . . .
C14E C 0.5889(8) 0.5426(6) 0.6173(3) 0.059(2) Uani 1 1 d D U . . .
C14D C 1.2287(6) 0.0630(5) 0.41610(19) 0.0348(14) Uani 1 1 d . . . . .
C14B C 1.0814(6) 0.3558(4) 0.14167(18) 0.0321(14) Uani 1 1 d . . . . .
C16A C 0.5806(6) 0.5417(4) 0.14133(19) 0.0358(15) Uani 1 1 d . . . . .
H16B H 0.578322 0.506025 0.162676 0.043 Uiso 1 1 calc R . . . .
C15D C 1.1795(6) 0.1130(5) 0.4457(2) 0.0365(15) Uani 1 1 d . . . . .
H15D H 1.186183 0.094116 0.471117 0.044 Uiso 1 1 calc R . . . .
C15B C 1.0358(6) 0.4813(4) 0.17493(19) 0.0326(13) Uani 1 1 d . . . . .
C17A C 0.6144(6) 0.6128(5) 0.1440(2) 0.0375(15) Uani 1 1 d . . . . .
H17A H 0.638970 0.623033 0.166736 0.045 Uiso 1 1 calc R . . . .
C16D C 1.1196(7) 0.1920(5) 0.4379(2) 0.0423(17) Uani 1 1 d . . . . .
H16F H 1.090827 0.226472 0.457976 0.051 Uiso 1 1 calc R . . . .
C16B C 1.1513(6) 0.4728(5) 0.1784(2) 0.0392(16) Uani 1 1 d . . . . .
H16D H 1.174091 0.509019 0.192266 0.047 Uiso 1 1 calc R . . . .
C18A C 0.6121(6) 0.6674(5) 0.11379(19) 0.0351(14) Uani 1 1 d . . . . .
H18A H 0.635916 0.714115 0.116518 0.042 Uiso 1 1 calc R . . . .
C17D C 1.1034(6) 0.2186(5) 0.4005(2) 0.0381(15) Uani 1 1 d . . . . .
H17D H 1.063712 0.271297 0.395719 0.046 Uiso 1 1 calc R . . . .
C18B C 1.2018(6) 0.3525(4) 0.1432(2) 0.0352(14) Uani 1 1 d . . . . .
H18B H 1.258348 0.310952 0.131788 0.042 Uiso 1 1 calc R . . . .
C19D C 0.9482(6) 0.3092(5) 0.3434(2) 0.0396(16) Uani 1 1 d . . . . .
H19D H 0.935212 0.289392 0.368654 0.048 Uiso 1 1 calc R . . . .
C19B C 0.1533(9) 0.6029(6) 0.4233(3) 0.058(2) Uani 1 1 d . . . . .
H19H H 0.180424 0.610152 0.446980 0.087 Uiso 1 1 calc GR . . . .
H19I H 0.177281 0.547283 0.417350 0.087 Uiso 1 1 calc GR . . . .
H19J H 0.070182 0.619423 0.425926 0.087 Uiso 1 1 calc GR . . . .
C20A C 0.9130(6) 0.7104(5) 1.0642(2) 0.0407(16) Uani 1 1 d . . . . .
C21A C 0.9217(7) 0.7444(5) 1.0289(2) 0.0441(17) Uani 1 1 d . . . . .
C20D C 0.5027(7) 0.1663(5) 0.4459(2) 0.0382(15) Uani 1 1 d . . . . .
C20B C 0.2032(7) 0.6524(5) 0.3914(2) 0.0428(17) Uani 1 1 d . . . . .
C22A C 0.9368(9) 0.8279(5) 1.0197(3) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.978176 0.842253 1.038680 0.080 Uiso 1 1 calc R . . . .
H22B H 0.862099 0.864440 1.020003 0.080 Uiso 1 1 calc R . . . .
H22C H 0.979895 0.830714 0.994652 0.080 Uiso 1 1 calc R . . . .
C21D C 0.5751(6) 0.2148(5) 0.4488(2) 0.0371(15) Uani 1 1 d . . . . .
C21B C 0.2780(7) 0.6985(5) 0.3937(2) 0.0406(16) Uani 1 1 d . . . . .
C23A C 0.8793(5) 0.5990(5) 1.0177(2) 0.0356(15) Uani 1 1 d . . . . .
C22D C 0.6100(8) 0.2319(6) 0.4864(2) 0.0496(19) Uani 1 1 d . . . . .
H22K H 0.634156 0.182334 0.500976 0.074 Uiso 1 1 calc GR . . . .
H22L H 0.545171 0.265873 0.500863 0.074 Uiso 1 1 calc GR . . . .
H22M H 0.672945 0.258326 0.481277 0.074 Uiso 1 1 calc GR . . . .
C22B C 0.3293(9) 0.7088(5) 0.4293(3) 0.053(2) Uani 1 1 d . . . . .
H22H H 0.285544 0.689790 0.451606 0.079 Uiso 1 1 calc GR . . . .
H22I H 0.326636 0.764548 0.431392 0.079 Uiso 1 1 calc GR . . . .
H22J H 0.408354 0.678538 0.427555 0.079 Uiso 1 1 calc GR . . . .
C24A C 0.8558(5) 0.5358(5) 1.0020(2) 0.0360(15) Uani 1 1 d . . . . .
C23D C 0.5488(6) 0.2272(4) 0.3724(2) 0.0345(14) Uani 1 1 d . . . . .
C23B C 0.2430(6) 0.7134(4) 0.3174(2) 0.0360(14) Uani 1 1 d . . . . .
C25A C 0.7610(7) 0.3189(5) 0.9980(2) 0.0424(16) Uani 1 1 d . . . . .
H25A H 0.746749 0.298763 0.974787 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.692767 0.324903 1.016461 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.824415 0.281899 1.008480 0.064 Uiso 1 1 calc GR . . . .
C24D C 0.5533(6) 0.2459(4) 0.3330(2) 0.0343(14) Uani 1 1 d . . . . .
C24B C 0.2479(6) 0.7285(4) 0.2782(2) 0.0372(15) Uani 1 1 d . . . . .
C26A C 0.7907(6) 0.3986(5) 0.9890(2) 0.0374(15) Uani 1 1 d . . . . .
C25D C 0.4692(8) 0.2583(6) 0.2209(2) 0.051(2) Uani 1 1 d . . . . .
H25J H 0.512918 0.278118 0.198813 0.076 Uiso 1 1 calc GR . . . .
H25K H 0.390509 0.289205 0.223123 0.076 Uiso 1 1 calc GR . . . .
H25L H 0.470609 0.202976 0.217960 0.076 Uiso 1 1 calc GR . . . .
C25B C 0.1969(10) 0.7044(6) 0.1652(3) 0.058(2) Uani 1 1 d . . . . .
H25G H 0.169646 0.751253 0.149105 0.088 Uiso 1 1 calc GR . . . .
H25H H 0.137239 0.675157 0.171147 0.088 Uiso 1 1 calc GR . . . .
H25I H 0.264531 0.670879 0.151787 0.088 Uiso 1 1 calc GR . . . .
C27A C 0.8020(6) 0.4354(5) 0.9539(2) 0.0381(15) Uani 1 1 d . . . . .
C26D C 0.5217(7) 0.2652(5) 0.2565(2) 0.0398(16) Uani 1 1 d . . . . .
C26B C 0.2271(7) 0.7295(5) 0.2021(2) 0.0433(17) Uani 1 1 d . . . . .
C28A C 0.7914(7) 0.4028(5) 0.9166(2) 0.0473(18) Uani 1 1 d . . . . .
H28A H 0.778075 0.349767 0.921320 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.861768 0.400560 0.899435 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.727619 0.437059 0.905104 0.071 Uiso 1 1 calc GR . . . .
C27D C 0.5978(7) 0.3098(4) 0.2598(2) 0.0399(16) Uani 1 1 d . . . . .
C28B C 0.3597(7) 0.8161(5) 0.1691(2) 0.0479(19) Uani 1 1 d . . . . .
H28H H 0.316309 0.821464 0.147555 0.072 Uiso 1 1 calc GR . . . .
H28I H 0.435808 0.782783 0.162611 0.072 Uiso 1 1 calc GR . . . .
H28J H 0.366161 0.868185 0.175242 0.072 Uiso 1 1 calc GR . . . .
C28D C 0.6525(8) 0.3586(5) 0.2280(2) 0.051(2) Uani 1 1 d . . . . .
H28K H 0.614432 0.361577 0.205351 0.076 Uiso 1 1 calc GR . . . .
H28L H 0.733261 0.333496 0.222199 0.076 Uiso 1 1 calc GR . . . .
H28M H 0.644444 0.411804 0.236302 0.076 Uiso 1 1 calc GR . . . .
C30E C -0.1069(7) 0.7571(5) 0.4520(3) 0.051(2) Uani 1 1 d . . . . .
H30A H -0.051417 0.734175 0.469507 0.076 Uiso 1 1 calc GR . . . .
H30B H -0.131866 0.714949 0.441588 0.076 Uiso 1 1 calc GR . . . .
H30C H -0.172601 0.792336 0.465417 0.076 Uiso 1 1 calc GR . . . .
C31E C -0.0518(7) 0.8039(5) 0.4195(2) 0.0429(17) Uani 1 1 d . . . . .
C32E C 0.0237(6) 0.8494(4) 0.4233(2) 0.0378(15) Uani 1 1 d . . . . .
C33E C 0.0636(8) 0.8604(5) 0.4615(2) 0.0497(19) Uani 1 1 d . . . . .
H33A H 0.079293 0.809711 0.475793 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.003918 0.898051 0.476055 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.132898 0.880222 0.456629 0.075 Uiso 1 1 calc GR . . . .
C34E C -0.0033(6) 0.8671(4) 0.3468(2) 0.0338(14) Uani 1 1 d . . . . .
C35E C 0.0030(6) 0.8840(4) 0.3079(2) 0.0385(15) Uani 1 1 d . . . . .
C36E C 0.0526(7) 0.9405(6) 0.2331(2) 0.0474(19) Uani 1 1 d . . . . .
C37E C 0.1100(7) 0.9867(6) 0.1999(3) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.082222 0.979738 0.176231 0.086 Uiso 1 1 calc GR . . . .
H37B H 0.192581 0.966457 0.197626 0.086 Uiso 1 1 calc GR . . . .
H37C H 0.091110 1.042667 0.205000 0.086 Uiso 1 1 calc GR . . . .
C38E C -0.0199(6) 0.8949(5) 0.2305(2) 0.0448(18) Uani 1 1 d . . . . .
C39E C -0.0622(9) 0.8760(8) 0.1943(3) 0.072(3) Uani 1 1 d . . . . .
H39A H -0.017376 0.894308 0.172056 0.109 Uiso 1 1 calc GR . . . .
H39B H -0.142455 0.902727 0.194158 0.109 Uiso 1 1 calc GR . . . .
H39C H -0.053568 0.819124 0.193762 0.109 Uiso 1 1 calc GR . . . .
C27B C 0.2984(7) 0.7784(5) 0.2034(2) 0.0410(16) Uani 1 1 d . . . . .
C19A C 0.9140(8) 0.7525(5) 1.1003(2) 0.0507(19) Uani 1 1 d . . . . .
H19A H 0.980305 0.775588 1.097484 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.917844 0.714514 1.122027 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.844487 0.794156 1.104413 0.076 Uiso 1 1 calc GR . . . .
C18D C 0.4487(7) 0.1228(5) 0.4797(2) 0.0429(17) Uani 1 1 d . . . . .
H18D H 0.505060 0.101320 0.497103 0.064 Uiso 1 1 calc GR . . . .
H18F H 0.422400 0.079789 0.470664 0.064 Uiso 1 1 calc GR . . . .
H18G H 0.384014 0.159482 0.492795 0.064 Uiso 1 1 calc GR . . . .
C17B C 1.2340(6) 0.4098(5) 0.1611(2) 0.0391(16) Uani 1 1 d . . . . .
H17B H 1.312338 0.406766 0.161737 0.047 Uiso 1 1 calc R . . . .
C15E C 0.6338(11) 0.5801(7) 0.5482(2) 0.080(3) Uani 1 1 d D . . . .
C16E C 0.5445(16) 0.5466(12) 0.5398(4) 0.120(7) Uani 1 1 d D U . . .
H16E H 0.538361 0.535992 0.514661 0.144 Uiso 0.5 1 calc R . P C 1
H16A H 0.505182 0.563032 0.518343 0.144 Uiso 0.5 1 calc R . P D 2
C4E C 0.553(3) 0.4609(19) 0.7597(5) 0.067(7) Uani 0.5 1 d D U P E 1
H4E H 0.560294 0.477115 0.783762 0.081 Uiso 0.5 1 calc R . P E 1
C3E C 0.4959(19) 0.4017(14) 0.7542(5) 0.063(5) Uani 0.5 1 d D U P E 1
H3E H 0.474511 0.368258 0.774635 0.076 Uiso 0.5 1 calc R . P E 1
C2E C 0.4713(19) 0.3943(13) 0.7163(5) 0.066(5) Uani 0.5 1 d D U P E 1
H2E H 0.422405 0.361349 0.713089 0.079 Uiso 0.5 1 calc R . P E 1
C1E C 0.5145(17) 0.4320(9) 0.6852(5) 0.056(4) Uani 0.5 1 d D U P E 1
H1E H 0.510980 0.415443 0.660856 0.067 Uiso 0.5 1 calc R . P E 1
C17E C 0.458(3) 0.5284(15) 0.5736(6) 0.077(6) Uani 0.5 1 d D U P F 1
H17E H 0.387626 0.518501 0.569149 0.092 Uiso 0.5 1 calc R . P F 1
C18E C 0.4833(14) 0.5270(13) 0.6094(5) 0.053(4) Uani 0.5 1 d D U P F 1
H18E H 0.430608 0.515488 0.629857 0.064 Uiso 0.5 1 calc R . P F 1
C24E C 0.548(2) 0.4485(19) 0.7545(4) 0.053(6) Uani 0.5 1 d D U P E 2
H24E H 0.578486 0.438449 0.777909 0.063 Uiso 0.5 1 calc R . P E 2
C23E C 0.4516(16) 0.4186(12) 0.7498(5) 0.055(5) Uani 0.5 1 d D U P E 2
H23E H 0.422291 0.384907 0.768619 0.066 Uiso 0.5 1 calc R . P E 2
C22E C 0.4016(16) 0.4421(11) 0.7154(5) 0.059(4) Uani 0.5 1 d D U P E 2
H22E H 0.328160 0.434885 0.713354 0.070 Uiso 0.5 1 calc R . P E 2
C21E C 0.4598(16) 0.4748(17) 0.6857(6) 0.076(6) Uani 0.5 1 d D U P E 2
H21E H 0.429843 0.483703 0.662218 0.091 Uiso 0.5 1 calc R . P E 2
C27E C 0.521(2) 0.4896(17) 0.5652(6) 0.073(6) Uani 0.5 1 d D U P F 2
H27E H 0.496382 0.447502 0.556826 0.087 Uiso 0.5 1 calc R . P F 2
C28E C 0.533(2) 0.4906(14) 0.6022(6) 0.082(7) Uani 0.5 1 d D U P F 2
H28E H 0.501769 0.454855 0.619380 0.099 Uiso 0.5 1 calc R . P F 2
O1F O 0.8200(19) 0.583(2) 0.4936(10) 0.126(6) Uani 0.288(7) 1 d D U P A 2
O2F O 0.621(3) 0.634(2) 0.4791(9) 0.126(6) Uani 0.288(7) 1 d D U P A 2
S1F S 0.7015(15) 0.5789(11) 0.5007(4) 0.126(6) Uani 0.288(7) 1 d D U P A 2
O3F O 0.694(3) 0.4946(14) 0.4964(9) 0.126(6) Uani 0.288(7) 1 d D U P A 2
S1G S 0.8532(4) 0.3596(4) 0.45443(14) 0.0937(17) Uani 0.712(7) 1 d . U P A 1
O1G O 0.8756(18) 0.3309(13) 0.4887(5) 0.154(7) Uani 0.712(7) 1 d . U P A 1
O2G O 0.8350(16) 0.2953(17) 0.4369(7) 0.169(8) Uani 0.712(7) 1 d . U P A 1
O3G O 0.9360(17) 0.4108(12) 0.4365(5) 0.142(7) Uani 0.712(7) 1 d . U P A 1
O5G O 0.748(3) 0.4427(15) 0.4650(11) 0.35(2) Uani 0.712(7) 1 d . U P A 1
H5G H 0.753070 0.477933 0.448084 0.424 Uiso 0.712(7) 1 calc DR . P A 1
O4G O 0.9916(18) 0.5117(13) 0.5307(8) 0.093(7) Uani 0.4146 1 d . . P . .
H4GA H 0.977716 0.536234 0.509221 0.112 Uiso 0.4146 1 d DG . P . .
H4GB H 1.011680 0.545469 0.543240 0.112 Uiso 0.4146 1 d G . P . .


_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
C1C H1C 0.9300 . ?
C1C C2C 1.376(11) . ?
C1C C6C 1.411(11) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.380(12) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.375(13) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.410(12) . ?
C5C C6C 1.418(10) . ?
C5C C7C 1.421(13) . ?
C6C C10C 1.462(10) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.361(12) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.432(11) . ?
C9C C11C 1.424(11) . ?
C9C C10C 1.401(11) . ?
C14C C13C 1.451(10) . ?
C14C C10C 1.448(9) . ?
C14C C18C 1.408(10) . ?
C13C C12C 1.422(10) . ?
C13C C15C 1.433(10) . ?
C12C H12C 0.9300 . ?
C12C C11C 1.348(11) . ?
C11C H11C 0.9300 . ?
C16C H16C 0.9300 . ?
C16C C15C 1.381(11) . ?
C16C C17C 1.408(11) . ?
C15C S1C 1.776(8) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.372(10) . ?
S1A O1A 1.457(5) . ?
S1A O2A 1.448(5) . ?
S1A O3A 1.453(5) . ?
S1A C15A 1.799(7) . ?
Se1A C24A 1.866(7) . ?
Se1A C27A 1.873(8) . ?
C19C H19E 0.9600 . ?
C19C H19F 0.9600 . ?
C19C H19G 0.9600 . ?
C19C C20C 1.533(9) . ?
C18C H18C 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.380(11) . ?
C1A C6A 1.420(11) . ?
S1B O1B 1.452(6) . ?
S1B O2B 1.451(6) . ?
S1B O3B 1.450(6) . ?
S1B C15B 1.785(7) . ?
Se1B C24B 1.854(7) . ?
Se1B C26B 1.869(8) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.361(11) . ?
C1B C6B 1.417(10) . ?
C1D H1D 0.9300 . ?
C1D C2D 1.401(12) . ?
C1D C19D 1.392(11) . ?
S1D O1D 1.459(5) . ?
S1D O2D 1.461(5) . ?
S1D O3D 1.449(5) . ?
S1D C14D 1.775(8) . ?
Se1D C24D 1.861(7) . ?
Se1D C27D 1.884(7) . ?
S1C O1C 1.456(5) . ?
S1C O2C 1.448(6) . ?
S1C O3C 1.465(6) . ?
Se1C C24C 1.861(7) . ?
Se1C C27C 1.864(7) . ?
S1E O1E 1.414(9) . ?
S1E O2E 1.439(11) . ?
S1E O3E 1.503(11) . ?
S1E C15E 1.761(11) . ?
Se1E C35E 1.890(7) . ?
Se1E C36E 1.894(8) . ?
C26C C25C 1.509(11) . ?
C26C C27C 1.345(11) . ?
C26C Se2C 1.888(7) . ?
C25C H25D 0.9600 . ?
C25C H25E 0.9600 . ?
C25C H25F 0.9600 . ?
C24C C23C 1.358(10) . ?
C24C Se2C 1.862(7) . ?
C23C Se3C 1.858(6) . ?
C23C Se4C 1.889(6) . ?
C22C H22D 0.9600 . ?
C22C H22F 0.9600 . ?
C22C H22G 0.9600 . ?
C22C C21C 1.506(9) . ?
C21C C20C 1.320(10) . ?
C21C Se3C 1.876(7) . ?
C20C Se4C 1.892(6) . ?
N1H C1H 1.135(15) . ?
C1H C2H 1.459(16) . ?
C1G N1G 1.155(15) . ?
C1G C2G 1.432(15) . ?
C28C H28D 0.9600 . ?
C28C H28F 0.9600 . ?
C28C H28G 0.9600 . ?
C28C C27C 1.506(10) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.396(13) . ?
Se2A C24A 1.866(8) . ?
Se2A C26A 1.890(7) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.396(12) . ?
Se2B C24B 1.869(8) . ?
Se2B C27B 1.878(7) . ?
Se2E C35E 1.854(8) . ?
Se2E C38E 1.882(8) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.351(14) . ?
Se2D C24D 1.851(7) . ?
Se2D C26D 1.879(7) . ?
C2I H2IA 0.9600 . ?
C2I H2IB 0.9600 . ?
C2I H2IC 0.9600 . ?
C2I C1I 1.46(3) . ?
C1I N1I 1.17(3) . ?
C2H H2HA 0.9600 . ?
C2H H2HB 0.9600 . ?
C2H H2HC 0.9600 . ?
C2G H2GA 0.9600 . ?
C2G H2GB 0.9600 . ?
C2G H2GC 0.9600 . ?
Se3A C20A 1.893(8) . ?
Se3A C23A 1.873(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.362(12) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.422(12) . ?
Se3D C20D 1.871(7) . ?
Se3D C23D 1.855(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.341(12) . ?
Se3B C21B 1.879(8) . ?
Se3B C23B 1.863(7) . ?
Se3E C31E 1.864(8) . ?
Se3E C34E 1.863(7) . ?
Se4A C21A 1.876(8) . ?
Se4A C23A 1.863(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.416(11) . ?
C4D C5D 1.424(10) . ?
C4D C6D 1.416(13) . ?
Se4D C21D 1.874(7) . ?
Se4D C23D 1.852(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.422(11) . ?
Se4B C20B 1.876(8) . ?
Se4B C23B 1.860(7) . ?
Se4E C32E 1.880(7) . ?
Se4E C34E 1.857(7) . ?
C5A C6A 1.417(10) . ?
C5A C7A 1.427(11) . ?
C6A C10A 1.462(11) . ?
C5E C6E 1.383(14) . ?
C5E C7E 1.442(16) . ?
C5E C4E 1.397(10) . ?
C5E C24E 1.404(10) . ?
C5D C9D 1.463(11) . ?
C5D C19D 1.414(12) . ?
C5B C6B 1.418(10) . ?
C5B C7B 1.431(11) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.348(11) . ?
C6E C10E 1.442(12) . ?
C6E C1E 1.409(9) . ?
C6E C21E 1.422(10) . ?
C6D H6D 0.9300 . ?
C6D C7D 1.344(13) . ?
C6B C10B 1.474(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.414(10) . ?
C7E H7E 0.9300 . ?
C7E C8E 1.373(17) . ?
C7D H7D 0.9300 . ?
C7D C8D 1.442(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.354(11) . ?
C9A C10A 1.416(10) . ?
C9A C11A 1.425(11) . ?
C8E H8E 0.9300 . ?
C8E C9E 1.424(15) . ?
C8D C9D 1.411(11) . ?
C8D C10D 1.424(11) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.428(10) . ?
C10A C14A 1.426(10) . ?
C9E C10E 1.461(14) . ?
C9E C11E 1.432(15) . ?
C9D C13D 1.450(9) . ?
C9B C10B 1.408(9) . ?
C9B C11B 1.427(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.344(11) . ?
C10E C14E 1.384(13) . ?
C10D H10D 0.9300 . ?
C10D C11D 1.352(10) . ?
C10B C14B 1.455(10) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.438(9) . ?
C11E H11E 0.9300 . ?
C11E C12E 1.329(16) . ?
C11D H11D 0.9300 . ?
C11D C12D 1.432(10) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.353(10) . ?
C13A C14A 1.438(10) . ?
C13A C15A 1.423(9) . ?
C12E H12E 0.9300 . ?
C12E C13E 1.441(14) . ?
C12D C13D 1.418(10) . ?
C12D C14D 1.435(9) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.423(9) . ?
C14A C18A 1.417(9) . ?
C13E C14E 1.436(12) . ?
C13E C15E 1.390(7) . ?
C13D C17D 1.412(11) . ?
C13B C14B 1.398(10) . ?
C13B C15B 1.435(10) . ?
C15A C16A 1.387(10) . ?
C14E C18E 1.420(9) . ?
C14E C28E 1.410(10) . ?
C14D C15D 1.376(11) . ?
C14B C18B 1.437(9) . ?
C16A H16B 0.9300 . ?
C16A C17A 1.391(11) . ?
C15D H15D 0.9300 . ?
C15D C16D 1.398(11) . ?
C15B C16B 1.375(10) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.354(10) . ?
C16D H16F 0.9300 . ?
C16D C17D 1.377(10) . ?
C16B H16D 0.9300 . ?
C16B C17B 1.395(11) . ?
C18A H18A 0.9300 . ?
C17D H17D 0.9300 . ?
C18B H18B 0.9300 . ?
C18B C17B 1.364(11) . ?
C19D H19D 0.9300 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?
C19B H19J 0.9600 . ?
C19B C20B 1.496(12) . ?
C20A C21A 1.327(11) . ?
C20A C19A 1.511(11) . ?
C21A C22A 1.493(12) . ?
C20D C21D 1.358(11) . ?
C20D C18D 1.502(10) . ?
C20B C21B 1.345(12) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C21D C22D 1.506(10) . ?
C21B C22B 1.504(11) . ?
C23A C24A 1.359(11) . ?
C22D H22K 0.9600 . ?
C22D H22L 0.9600 . ?
C22D H22M 0.9600 . ?
C22B H22H 0.9600 . ?
C22B H22I 0.9600 . ?
C22B H22J 0.9600 . ?
C23D C24D 1.390(10) . ?
C23B C24B 1.373(11) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25A C26A 1.496(11) . ?
C26A C27A 1.341(11) . ?
C25D H25J 0.9600 . ?
C25D H25K 0.9600 . ?
C25D H25L 0.9600 . ?
C25D C26D 1.495(10) . ?
C25B H25G 0.9600 . ?
C25B H25H 0.9600 . ?
C25B H25I 0.9600 . ?
C25B C26B 1.514(10) . ?
C27A C28A 1.497(11) . ?
C26D C27D 1.345(11) . ?
C26B C27B 1.341(11) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C27D C28D 1.513(11) . ?
C28B H28H 0.9600 . ?
C28B H28I 0.9600 . ?
C28B H28J 0.9600 . ?
C28B C27B 1.505(11) . ?
C28D H28K 0.9600 . ?
C28D H28L 0.9600 . ?
C28D H28M 0.9600 . ?
C30E H30A 0.9600 . ?
C30E H30B 0.9600 . ?
C30E H30C 0.9600 . ?
C30E C31E 1.512(10) . ?
C31E C32E 1.355(11) . ?
C32E C33E 1.520(11) . ?
C33E H33A 0.9600 . ?
C33E H33B 0.9600 . ?
C33E H33C 0.9600 . ?
C34E C35E 1.366(11) . ?
C36E C37E 1.532(11) . ?
C36E C38E 1.318(12) . ?
C37E H37A 0.9600 . ?
C37E H37B 0.9600 . ?
C37E H37C 0.9600 . ?
C38E C39E 1.514(12) . ?
C39E H39A 0.9600 . ?
C39E H39B 0.9600 . ?
C39E H39C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C18D H18D 0.9600 . ?
C18D H18F 0.9600 . ?
C18D H18G 0.9600 . ?
C17B H17B 0.9300 . ?
C15E C16E 1.404(9) . ?
C15E S1F 1.749(16) . ?
C16E H16E 0.9300 . ?
C16E H16A 0.9300 . ?
C16E C17E 1.53(3) . ?
C16E C27E 1.32(3) . ?
C4E H4E 0.9300 . ?
C4E C3E 1.398(9) . ?
C3E H3E 0.9300 . ?
C3E C2E 1.419(17) . ?
C2E H2E 0.9300 . ?
C2E C1E 1.330(17) . ?
C1E H1E 0.9300 . ?
C17E H17E 0.9300 . ?
C17E C18E 1.328(17) . ?
C18E H18E 0.9300 . ?
C24E H24E 0.9300 . ?
C24E C23E 1.403(7) . ?
C23E H23E 0.9300 . ?
C23E C22E 1.407(9) . ?
C22E H22E 0.9300 . ?
C22E C21E 1.333(17) . ?
C21E H21E 0.9300 . ?
C27E H27E 0.9300 . ?
C27E C28E 1.324(18) . ?
C28E H28E 0.9300 . ?
O1F S1F 1.426(14) . ?
O2F S1F 1.431(13) . ?
S1F O3F 1.493(14) . ?
S1G O1G 1.300(18) . ?
S1G O2G 1.38(3) . ?
S1G O3G 1.521(17) . ?
S1G O5G 1.69(2) . ?
O5G H5G 0.8200 . ?
O4G H4GA 0.8498 . ?
O4G H4GB 0.8501 . ?

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
C2C C1C H1C 119.5 . . ?
C2C C1C C6C 121.0(7) . . ?
C6C C1C H1C 119.5 . . ?
C1C C2C H2C 119.1 . . ?
C1C C2C C3C 121.9(8) . . ?
C3C C2C H2C 119.1 . . ?
C2C C3C H3C 120.8 . . ?
C4C C3C C2C 118.4(8) . . ?
C4C C3C H3C 120.8 . . ?
C3C C4C H4C 119.2 . . ?
C3C C4C C5C 121.7(8) . . ?
C5C C4C H4C 119.2 . . ?
C4C C5C C6C 119.4(8) . . ?
C4C C5C C7C 118.6(7) . . ?
C6C C5C C7C 121.8(8) . . ?
C1C C6C C5C 117.4(7) . . ?
C1C C6C C10C 124.2(6) . . ?
C5C C6C C10C 118.2(7) . . ?
C5C C7C H7C 120.5 . . ?
C8C C7C C5C 119.0(7) . . ?
C8C C7C H7C 120.5 . . ?
C7C C8C H8C 119.6 . . ?
C7C C8C C9C 120.8(8) . . ?
C9C C8C H8C 119.6 . . ?
C11C C9C C8C 117.7(7) . . ?
C10C C9C C8C 121.5(8) . . ?
C10C C9C C11C 120.8(7) . . ?
C10C C14C C13C 118.8(6) . . ?
C18C C14C C13C 116.5(6) . . ?
C18C C14C C10C 124.6(7) . . ?
C12C C13C C14C 119.0(6) . . ?
C12C C13C C15C 121.4(7) . . ?
C15C C13C C14C 119.5(6) . . ?
C13C C12C H12C 119.5 . . ?
C11C C12C C13C 121.0(7) . . ?
C11C C12C H12C 119.5 . . ?
C9C C11C H11C 119.4 . . ?
C12C C11C C9C 121.2(7) . . ?
C12C C11C H11C 119.4 . . ?
C9C C10C C6C 117.3(6) . . ?
C9C C10C C14C 118.2(7) . . ?
C14C C10C C6C 124.5(7) . . ?
C15C C16C H16C 120.1 . . ?
C15C C16C C17C 119.9(7) . . ?
C17C C16C H16C 120.1 . . ?
C13C C15C S1C 122.2(6) . . ?
C16C C15C C13C 120.5(7) . . ?
C16C C15C S1C 117.1(6) . . ?
C16C C17C H17C 119.9 . . ?
C18C C17C C16C 120.2(7) . . ?
C18C C17C H17C 119.9 . . ?
O1A S1A C15A 105.5(3) . . ?
O2A S1A O1A 112.8(3) . . ?
O2A S1A O3A 112.9(3) . . ?
O2A S1A C15A 107.1(3) . . ?
O3A S1A O1A 112.8(3) . . ?
O3A S1A C15A 105.0(3) . . ?
C24A Se1A C27A 94.4(3) . . ?
H19E C19C H19F 109.5 . . ?
H19E C19C H19G 109.5 . . ?
H19F C19C H19G 109.5 . . ?
C20C C19C H19E 109.5 . . ?
C20C C19C H19F 109.5 . . ?
C20C C19C H19G 109.5 . . ?
C14C C18C H18C 118.5 . . ?
C17C C18C C14C 123.1(7) . . ?
C17C C18C H18C 118.5 . . ?
C2A C1A H1A 118.4 . . ?
C2A C1A C6A 123.2(7) . . ?
C6A C1A H1A 118.4 . . ?
O1B S1B C15B 105.8(3) . . ?
O2B S1B O1B 112.8(4) . . ?
O2B S1B C15B 104.3(3) . . ?
O3B S1B O1B 113.2(3) . . ?
O3B S1B O2B 112.7(4) . . ?
O3B S1B C15B 107.3(3) . . ?
C24B Se1B C26B 93.3(3) . . ?
C2B C1B H1B 119.2 . . ?
C2B C1B C6B 121.6(7) . . ?
C6B C1B H1B 119.2 . . ?
C2D C1D H1D 119.6 . . ?
C19D C1D H1D 119.6 . . ?
C19D C1D C2D 120.7(9) . . ?
O1D S1D O2D 112.4(3) . . ?
O1D S1D C14D 108.0(3) . . ?
O2D S1D C14D 104.5(3) . . ?
O3D S1D O1D 112.9(3) . . ?
O3D S1D O2D 113.2(3) . . ?
O3D S1D C14D 105.2(3) . . ?
C24D Se1D C27D 94.1(3) . . ?
O1C S1C C15C 107.6(3) . . ?
O1C S1C O3C 112.0(3) . . ?
O2C S1C C15C 105.1(3) . . ?
O2C S1C O1C 113.1(4) . . ?
O2C S1C O3C 113.7(3) . . ?
O3C S1C C15C 104.5(3) . . ?
C24C Se1C C27C 93.7(3) . . ?
O1E S1E O2E 120.8(9) . . ?
O1E S1E O3E 109.6(9) . . ?
O1E S1E C15E 108.1(6) . . ?
O2E S1E O3E 106.9(12) . . ?
O2E S1E C15E 109.5(8) . . ?
O3E S1E C15E 100.1(7) . . ?
C35E Se1E C36E 93.7(4) . . ?
C25C C26C Se2C 117.7(6) . . ?
C27C C26C C25C 124.0(7) . . ?
C27C C26C Se2C 118.3(5) . . ?
C26C C25C H25D 109.5 . . ?
C26C C25C H25E 109.5 . . ?
C26C C25C H25F 109.5 . . ?
H25D C25C H25E 109.5 . . ?
H25D C25C H25F 109.5 . . ?
H25E C25C H25F 109.5 . . ?
Se1C C24C Se2C 115.4(4) . . ?
C23C C24C Se1C 120.1(5) . . ?
C23C C24C Se2C 124.3(5) . . ?
C24C C23C Se3C 123.0(5) . . ?
C24C C23C Se4C 123.0(5) . . ?
Se3C C23C Se4C 114.0(3) . . ?
H22D C22C H22F 109.5 . . ?
H22D C22C H22G 109.5 . . ?
H22F C22C H22G 109.5 . . ?
C21C C22C H22D 109.5 . . ?
C21C C22C H22F 109.5 . . ?
C21C C22C H22G 109.5 . . ?
C22C C21C Se3C 114.2(5) . . ?
C20C C21C C22C 127.3(6) . . ?
C20C C21C Se3C 118.5(5) . . ?
C19C C20C Se4C 113.0(5) . . ?
C21C C20C C19C 127.6(6) . . ?
C21C C20C Se4C 119.4(5) . . ?
N1H C1H C2H 178.6(14) . . ?
N1G C1G C2G 178.0(14) . . ?
H28D C28C H28F 109.5 . . ?
H28D C28C H28G 109.5 . . ?
H28F C28C H28G 109.5 . . ?
C27C C28C H28D 109.5 . . ?
C27C C28C H28F 109.5 . . ?
C27C C28C H28G 109.5 . . ?
C26C C27C Se1C 119.1(5) . . ?
C26C C27C C28C 125.1(7) . . ?
C28C C27C Se1C 115.8(6) . . ?
C1A C2A H2A 120.3 . . ?
C1A C2A C3A 119.3(8) . . ?
C3A C2A H2A 120.3 . . ?
C24A Se2A C26A 93.9(3) . . ?
C1B C2B H2B 119.9 . . ?
C1B C2B C3B 120.3(7) . . ?
C3B C2B H2B 119.9 . . ?
C24B Se2B C27B 93.3(3) . . ?
C35E Se2E C38E 94.8(3) . . ?
C1D C2D H2D 120.3 . . ?
C3D C2D C1D 119.4(8) . . ?
C3D C2D H2D 120.3 . . ?
C24D Se2D C26D 94.5(3) . . ?
C24C Se2C C26C 93.3(3) . . ?
H2IA C2I H2IB 109.5 . . ?
H2IA C2I H2IC 109.5 . . ?
H2IB C2I H2IC 109.5 . . ?
C1I C2I H2IA 109.5 . . ?
C1I C2I H2IB 109.5 . . ?
C1I C2I H2IC 109.5 . . ?
N1I C1I C2I 175.1(18) . . ?
C1H C2H H2HA 109.5 . . ?
C1H C2H H2HB 109.5 . . ?
C1H C2H H2HC 109.5 . . ?
H2HA C2H H2HB 109.5 . . ?
H2HA C2H H2HC 109.5 . . ?
H2HB C2H H2HC 109.5 . . ?
C1G C2G H2GA 109.5 . . ?
C1G C2G H2GB 109.5 . . ?
C1G C2G H2GC 109.5 . . ?
H2GA C2G H2GB 109.5 . . ?
H2GA C2G H2GC 109.5 . . ?
H2GB C2G H2GC 109.5 . . ?
C23A Se3A C20A 93.6(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.8(8) . . ?
C4A C3A H3A 120.1 . . ?
C2D C3D H3D 119.0 . . ?
C2D C3D C4D 122.1(8) . . ?
C4D C3D H3D 119.0 . . ?
C23D Se3D C20D 94.5(3) . . ?
C23C Se3C C21C 94.8(3) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B C2B 120.5(7) . . ?
C4B C3B H3B 119.8 . . ?
C23B Se3B C21B 94.3(3) . . ?
C34E Se3E C31E 94.1(3) . . ?
C23A Se4A C21A 94.0(3) . . ?
C3A C4A H4A 119.3 . . ?
C3A C4A C5A 121.4(8) . . ?
C5A C4A H4A 119.3 . . ?
C3D C4D C5D 118.8(8) . . ?
C6D C4D C3D 119.5(7) . . ?
C6D C4D C5D 121.6(8) . . ?
C23D Se4D C21D 93.9(3) . . ?
C23C Se4C C20C 93.3(3) . . ?
C3B C4B H4B 119.6 . . ?
C3B C4B C5B 120.7(8) . . ?
C5B C4B H4B 119.6 . . ?
C23B Se4B C20B 94.3(3) . . ?
C34E Se4E C32E 93.7(3) . . ?
C4A C5A C6A 120.3(7) . . ?
C4A C5A C7A 119.8(7) . . ?
C6A C5A C7A 119.8(7) . . ?
C1A C6A C10A 124.2(7) . . ?
C5A C6A C1A 115.6(7) . . ?
C5A C6A C10A 120.0(7) . . ?
C6E C5E C7E 121.0(9) . . ?
C6E C5E C4E 129.6(13) . . ?
C6E C5E C24E 118.4(11) . . ?
C4E C5E C7E 109.1(13) . . ?
C24E C5E C7E 120.6(12) . . ?
C4D C5D C9D 117.7(7) . . ?
C19D C5D C4D 118.0(7) . . ?
C19D C5D C9D 124.0(6) . . ?
C4B C5B C7B 119.7(7) . . ?
C6B C5B C4B 119.5(7) . . ?
C6B C5B C7B 120.6(7) . . ?
C5A C7A H7A 119.7 . . ?
C8A C7A C5A 120.5(7) . . ?
C8A C7A H7A 119.7 . . ?
C5E C6E C10E 124.6(8) . . ?
C5E C6E C1E 109.5(10) . . ?
C5E C6E C21E 117.0(10) . . ?
C1E C6E C10E 121.9(10) . . ?
C21E C6E C10E 116.7(11) . . ?
C4D C6D H6D 119.7 . . ?
C7D C6D C4D 120.6(7) . . ?
C7D C6D H6D 119.7 . . ?
C1B C6B C5B 116.8(7) . . ?
C1B C6B C10B 123.8(7) . . ?
C5B C6B C10B 118.8(6) . . ?
C7A C8A H8A 119.8 . . ?
C7A C8A C9A 120.4(7) . . ?
C9A C8A H8A 119.8 . . ?
C5E C7E H7E 121.8 . . ?
C8E C7E C5E 116.4(11) . . ?
C8E C7E H7E 121.8 . . ?
C6D C7D H7D 120.0 . . ?
C6D C7D C8D 119.9(8) . . ?
C8D C7D H7D 120.0 . . ?
C5B C7B H7B 120.0 . . ?
C8B C7B C5B 119.9(7) . . ?
C8B C7B H7B 120.0 . . ?
C8A C9A C10A 122.6(7) . . ?
C8A C9A C11A 118.6(6) . . ?
C10A C9A C11A 118.8(7) . . ?
C7E C8E H8E 118.1 . . ?
C7E C8E C9E 123.8(11) . . ?
C9E C8E H8E 118.1 . . ?
C9D C8D C7D 121.4(7) . . ?
C9D C8D C10D 120.4(6) . . ?
C10D C8D C7D 118.2(7) . . ?
C7B C8B H8B 119.4 . . ?
C7B C8B C9B 121.2(7) . . ?
C9B C8B H8B 119.4 . . ?
C9A C10A C6A 115.3(6) . . ?
C9A C10A C14A 119.3(7) . . ?
C14A C10A C6A 125.4(6) . . ?
C8E C9E C10E 121.1(9) . . ?
C8E C9E C11E 119.8(10) . . ?
C11E C9E C10E 119.1(10) . . ?
C8D C9D C5D 117.4(6) . . ?
C8D C9D C13D 117.2(7) . . ?
C13D C9D C5D 125.4(7) . . ?
C10B C9B C8B 121.2(7) . . ?
C10B C9B C11B 120.2(6) . . ?
C11B C9B C8B 118.5(6) . . ?
C9A C11A H11A 118.7 . . ?
C12A C11A C9A 122.5(7) . . ?
C12A C11A H11A 118.7 . . ?
C6E C10E C9E 113.1(8) . . ?
C14E C10E C6E 129.1(9) . . ?
C14E C10E C9E 117.7(8) . . ?
C8D C10D H10D 119.1 . . ?
C11D C10D C8D 121.7(7) . . ?
C11D C10D H10D 119.2 . . ?
C9B C10B C6B 117.2(6) . . ?
C9B C10B C14B 117.5(6) . . ?
C14B C10B C6B 125.3(6) . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.1(7) . . ?
C13A C12A H12A 119.9 . . ?
C9E C11E H11E 119.0 . . ?
C12E C11E C9E 122.0(10) . . ?
C12E C11E H11E 119.0 . . ?
C10D C11D H11D 120.0 . . ?
C10D C11D C12D 120.0(7) . . ?
C12D C11D H11D 120.0 . . ?
C9B C11B H11B 119.6 . . ?
C12B C11B C9B 120.8(6) . . ?
C12B C11B H11B 119.6 . . ?
C14A C13A C12A 118.8(6) . . ?
C15A C13A C12A 120.8(6) . . ?
C15A C13A C14A 120.2(6) . . ?
C11E C12E H12E 119.6 . . ?
C11E C12E C13E 120.9(9) . . ?
C13E C12E H12E 119.6 . . ?
C11D C12D C14D 121.0(6) . . ?
C13D C12D C11D 119.4(6) . . ?
C13D C12D C14D 119.5(6) . . ?
C11B C12B H12B 119.6 . . ?
C11B C12B C13B 120.8(7) . . ?
C13B C12B H12B 119.6 . . ?
C10A C14A C13A 119.4(6) . . ?
C18A C14A C10A 124.3(7) . . ?
C18A C14A C13A 115.9(6) . . ?
C14E C13E C12E 118.0(8) . . ?
C15E C13E C12E 120.0(9) . . ?
C15E C13E C14E 122.0(9) . . ?
C12D C13D C9D 120.1(7) . . ?
C17D C13D C9D 122.0(7) . . ?
C17D C13D C12D 117.7(6) . . ?
C12B C13B C15B 121.0(6) . . ?
C14B C13B C12B 119.6(6) . . ?
C14B C13B C15B 119.3(6) . . ?
C13A C15A S1A 122.8(5) . . ?
C16A C15A S1A 117.0(5) . . ?
C16A C15A C13A 120.1(7) . . ?
C10E C14E C13E 122.0(8) . . ?
C10E C14E C18E 119.7(11) . . ?
C10E C14E C28E 124.4(12) . . ?
C18E C14E C13E 116.5(10) . . ?
C28E C14E C13E 110.4(12) . . ?
C12D C14D S1D 122.6(5) . . ?
C15D C14D S1D 117.1(5) . . ?
C15D C14D C12D 119.9(7) . . ?
C13B C14B C10B 119.8(6) . . ?
C13B C14B C18B 118.3(6) . . ?
C18B C14B C10B 121.9(6) . . ?
C15A C16A H16B 120.1 . . ?
C15A C16A C17A 119.7(7) . . ?
C17A C16A H16B 120.1 . . ?
C14D C15D H15D 119.7 . . ?
C14D C15D C16D 120.6(7) . . ?
C16D C15D H15D 119.7 . . ?
C13B C15B S1B 121.3(5) . . ?
C16B C15B S1B 118.2(6) . . ?
C16B C15B C13B 120.5(7) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A C16A 120.8(6) . . ?
C18A C17A H17A 119.6 . . ?
C15D C16D H16F 120.1 . . ?
C17D C16D C15D 119.8(7) . . ?
C17D C16D H16F 120.1 . . ?
C15B C16B H16D 120.1 . . ?
C15B C16B C17B 119.8(7) . . ?
C17B C16B H16D 120.1 . . ?
C14A C18A H18A 118.5 . . ?
C17A C18A C14A 123.1(7) . . ?
C17A C18A H18A 118.5 . . ?
C13D C17D H17D 118.9 . . ?
C16D C17D C13D 122.1(7) . . ?
C16D C17D H17D 118.9 . . ?
C14B C18B H18B 119.7 . . ?
C17B C18B C14B 120.6(7) . . ?
C17B C18B H18B 119.7 . . ?
C1D C19D C5D 120.6(7) . . ?
C1D C19D H19D 119.7 . . ?
C5D C19D H19D 119.7 . . ?
H19H C19B H19I 109.5 . . ?
H19H C19B H19J 109.5 . . ?
H19I C19B H19J 109.5 . . ?
C20B C19B H19H 109.5 . . ?
C20B C19B H19I 109.5 . . ?
C20B C19B H19J 109.5 . . ?
C21A C20A Se3A 118.5(6) . . ?
C21A C20A C19A 123.8(8) . . ?
C19A C20A Se3A 117.4(6) . . ?
C20A C21A Se4A 119.1(6) . . ?
C20A C21A C22A 124.6(8) . . ?
C22A C21A Se4A 116.3(6) . . ?
C21D C20D Se3D 117.6(5) . . ?
C21D C20D C18D 124.2(6) . . ?
C18D C20D Se3D 118.2(5) . . ?
C19B C20B Se4B 114.1(6) . . ?
C21B C20B Se4B 118.5(6) . . ?
C21B C20B C19B 127.4(8) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20D C21D Se4D 118.9(5) . . ?
C20D C21D C22D 123.8(7) . . ?
C22D C21D Se4D 117.3(6) . . ?
C20B C21B Se3B 118.2(6) . . ?
C20B C21B C22B 125.9(7) . . ?
C22B C21B Se3B 115.9(6) . . ?
Se4A C23A Se3A 114.6(4) . . ?
C24A C23A Se3A 124.3(6) . . ?
C24A C23A Se4A 121.1(5) . . ?
C21D C22D H22K 109.5 . . ?
C21D C22D H22L 109.5 . . ?
C21D C22D H22M 109.5 . . ?
H22K C22D H22L 109.5 . . ?
H22K C22D H22M 109.5 . . ?
H22L C22D H22M 109.5 . . ?
C21B C22B H22H 109.5 . . ?
C21B C22B H22I 109.5 . . ?
C21B C22B H22J 109.5 . . ?
H22H C22B H22I 109.5 . . ?
H22H C22B H22J 109.5 . . ?
H22I C22B H22J 109.5 . . ?
Se2A C24A Se1A 114.5(4) . . ?
C23A C24A Se1A 122.5(6) . . ?
C23A C24A Se2A 122.7(5) . . ?
Se4D C23D Se3D 115.1(4) . . ?
C24D C23D Se3D 122.1(5) . . ?
C24D C23D Se4D 122.8(5) . . ?
Se4B C23B Se3B 114.4(4) . . ?
C24B C23B Se3B 123.9(5) . . ?
C24B C23B Se4B 121.7(5) . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
Se2D C24D Se1D 114.7(4) . . ?
C23D C24D Se1D 121.3(5) . . ?
C23D C24D Se2D 123.9(5) . . ?
Se1B C24B Se2B 115.4(4) . . ?
C23B C24B Se1B 122.3(6) . . ?
C23B C24B Se2B 122.2(5) . . ?
C25A C26A Se2A 115.3(5) . . ?
C27A C26A Se2A 118.6(6) . . ?
C27A C26A C25A 126.1(7) . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C26D C25D H25J 109.5 . . ?
C26D C25D H25K 109.5 . . ?
C26D C25D H25L 109.5 . . ?
H25G C25B H25H 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C26B C25B H25G 109.5 . . ?
C26B C25B H25H 109.5 . . ?
C26B C25B H25I 109.5 . . ?
C26A C27A Se1A 118.5(6) . . ?
C26A C27A C28A 126.1(8) . . ?
C28A C27A Se1A 115.2(6) . . ?
C25D C26D Se2D 115.4(6) . . ?
C27D C26D Se2D 118.1(6) . . ?
C27D C26D C25D 126.5(7) . . ?
C25B C26B Se1B 116.6(6) . . ?
C27B C26B Se1B 119.4(6) . . ?
C27B C26B C25B 124.0(8) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26D C27D Se1D 118.3(6) . . ?
C26D C27D C28D 127.0(7) . . ?
C28D C27D Se1D 114.6(6) . . ?
H28H C28B H28I 109.5 . . ?
H28H C28B H28J 109.5 . . ?
H28I C28B H28J 109.5 . . ?
C27B C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
C27B C28B H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
C27D C28D H28M 109.5 . . ?
H28K C28D H28L 109.5 . . ?
H28K C28D H28M 109.5 . . ?
H28L C28D H28M 109.5 . . ?
H30A C30E H30B 109.5 . . ?
H30A C30E H30C 109.5 . . ?
H30B C30E H30C 109.5 . . ?
C31E C30E H30A 109.5 . . ?
C31E C30E H30B 109.5 . . ?
C31E C30E H30C 109.5 . . ?
C30E C31E Se3E 116.3(6) . . ?
C32E C31E Se3E 118.5(6) . . ?
C32E C31E C30E 125.2(8) . . ?
C31E C32E Se4E 118.5(6) . . ?
C31E C32E C33E 124.0(7) . . ?
C33E C32E Se4E 117.6(5) . . ?
C32E C33E H33A 109.5 . . ?
C32E C33E H33B 109.5 . . ?
C32E C33E H33C 109.5 . . ?
H33A C33E H33B 109.5 . . ?
H33A C33E H33C 109.5 . . ?
H33B C33E H33C 109.5 . . ?
Se4E C34E Se3E 115.1(4) . . ?
C35E C34E Se3E 120.6(5) . . ?
C35E C34E Se4E 124.0(5) . . ?
Se2E C35E Se1E 113.9(4) . . ?
C34E C35E Se1E 122.6(6) . . ?
C34E C35E Se2E 123.5(5) . . ?
C37E C36E Se1E 114.2(6) . . ?
C38E C36E Se1E 118.8(6) . . ?
C38E C36E C37E 126.9(8) . . ?
C36E C37E H37A 109.5 . . ?
C36E C37E H37B 109.5 . . ?
C36E C37E H37C 109.5 . . ?
H37A C37E H37B 109.5 . . ?
H37A C37E H37C 109.5 . . ?
H37B C37E H37C 109.5 . . ?
C36E C38E Se2E 118.8(6) . . ?
C36E C38E C39E 127.3(8) . . ?
C39E C38E Se2E 113.9(6) . . ?
C38E C39E H39A 109.5 . . ?
C38E C39E H39B 109.5 . . ?
C38E C39E H39C 109.5 . . ?
H39A C39E H39B 109.5 . . ?
H39A C39E H39C 109.5 . . ?
H39B C39E H39C 109.5 . . ?
C26B C27B Se2B 118.2(6) . . ?
C26B C27B C28B 125.9(7) . . ?
C28B C27B Se2B 115.7(5) . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C20D C18D H18D 109.5 . . ?
C20D C18D H18F 109.5 . . ?
C20D C18D H18G 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18D C18D H18G 109.5 . . ?
H18F C18D H18G 109.5 . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B C16B 121.0(7) . . ?
C18B C17B H17B 119.5 . . ?
C13E C15E S1E 125.5(8) . . ?
C13E C15E C16E 118.6(10) . . ?
C13E C15E S1F 144.1(11) . . ?
C16E C15E S1E 115.9(8) . . ?
C16E C15E S1F 94.2(11) . . ?
C15E C16E H16E 121.3 . . ?
C15E C16E H16A 123.1 . . ?
C15E C16E C17E 117.4(12) . . ?
C17E C16E H16E 121.3 . . ?
C27E C16E C15E 113.8(15) . . ?
C27E C16E H16A 123.1 . . ?
C5E C4E H4E 123.8 . . ?
C5E C4E C3E 112.3(16) . . ?
C3E C4E H4E 123.8 . . ?
C4E C3E H3E 121.1 . . ?
C4E C3E C2E 117.8(15) . . ?
C2E C3E H3E 121.1 . . ?
C3E C2E H2E 118.3 . . ?
C1E C2E C3E 123.4(16) . . ?
C1E C2E H2E 118.3 . . ?
C6E C1E H1E 119.4 . . ?
C2E C1E C6E 121.2(15) . . ?
C2E C1E H1E 119.4 . . ?
C16E C17E H17E 120.4 . . ?
C18E C17E C16E 119(2) . . ?
C18E C17E H17E 120.4 . . ?
C14E C18E H18E 119.1 . . ?
C17E C18E C14E 121.9(19) . . ?
C17E C18E H18E 119.1 . . ?
C5E C24E H24E 119.1 . . ?
C23E C24E C5E 121.9(16) . . ?
C23E C24E H24E 119.1 . . ?
C24E C23E H23E 121.6 . . ?
C24E C23E C22E 116.8(15) . . ?
C22E C23E H23E 121.6 . . ?
C23E C22E H22E 120.1 . . ?
C21E C22E C23E 119.8(15) . . ?
C21E C22E H22E 120.1 . . ?
C6E C21E H21E 118.5 . . ?
C22E C21E C6E 123.0(15) . . ?
C22E C21E H21E 118.5 . . ?
C16E C27E H27E 118.9 . . ?
C28E C27E C16E 122(2) . . ?
C28E C27E H27E 118.9 . . ?
C14E C28E H28E 118.0 . . ?
C27E C28E C14E 124(2) . . ?
C27E C28E H28E 118.0 . . ?
O1F S1F C15E 119.0(17) . . ?
O1F S1F O2F 117.5(18) . . ?
O1F S1F O3F 109.2(17) . . ?
O2F S1F C15E 105.2(16) . . ?
O2F S1F O3F 110.4(18) . . ?
O3F S1F C15E 92.7(15) . . ?
O1G S1G O2G 104.1(15) . . ?
O1G S1G O3G 111.8(13) . . ?
O1G S1G O5G 101.2(17) . . ?
O2G S1G O3G 123.7(13) . . ?
O2G S1G O5G 123.3(16) . . ?
O3G S1G O5G 90.8(15) . . ?
S1G O5G H5G 109.5 . . ?
H4GA O4G H4GB 104.5 . . ?



_ins_header                      
;
TITL exp_1617 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  11.970592  17.187198  35.034147  85.3813  82.1142  76.0223
ZERR   11.00   0.000550   0.000678   0.000715   0.0024   0.0029   0.0038
LATT  1
SFAC C H O S Se
UNIT 308.00 242.00 33.00 11.00 44.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2020-11-18
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id exp_1617
_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 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.568
