#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/86/1558680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558680
loop_
_publ_author_name
'Aitchison, Catherine M.'
'Sachs, Michael'
'Little, Marc'
'Wilbraham, Liam'
'Brownbill, Nick J.'
'Kane, Chris'
'Blanc, Frédéric'
'Zwijnenburg, Martijn'
'Durrant, James'
'Sprick, Reiner Sebastian'
'Cooper, Andrew'
_publ_section_title
;
 Structure-activity relationships in well-defined conjugated oligomer
 photocatalysts for hydrogen production from water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02675A
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 O2 S'
_chemical_formula_sum            'C30 H28 O2 S'
_chemical_formula_weight         452.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.641(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.642(5)
_cell_length_b                   17.335(3)
_cell_length_c                   18.046(3)
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.602
_cell_measurement_theta_min      2.350
_cell_volume                     4837.7(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5280
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 1245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0883
_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)+(0.0504P)²+27.8208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.798
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                4007
_reflns_number_total             5280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02675a3.cif
_cod_data_source_block           MSM_150K_publ
_cod_depositor_comments
;

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'I a'
_cod_original_formula_moiety     '2(C30 H28 O2 S)'
_cod_original_formula_sum        'C60 H56 O4 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     905.16
_cod_database_code               1558680
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.663(7)
 0.337(7)
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: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C17(H17), C19(H19), C20(H20),
 C24(H24), C26(H26), C33(H33), C34(H34), C36(H36), C39(H39), C41(H41), C48(H48),
  C49(H49), C51(H51), C54(H54), C56(H56)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7150(3) 0.4924(2) 0.6890(2) 0.0264(9) Uani 1 1 d . U . . .
S2 S 0.4712(3) 0.4973(2) 0.1887(2) 0.0265(9) Uani 1 1 d . U . . .
O1 O 0.7689(6) 0.4389(6) 0.7348(6) 0.029(2) Uani 1 1 d . U . . .
O2 O 0.7559(6) 0.5552(6) 0.6550(6) 0.031(2) Uani 1 1 d . U . . .
O3 O 0.5264(6) 0.5387(5) 0.2470(6) 0.030(2) Uani 1 1 d . U . . .
O4 O 0.5141(6) 0.4511(5) 0.1379(6) 0.032(2) Uani 1 1 d . U . . .
C1 C 0.6334(9) 0.5259(7) 0.7377(8) 0.020(2) Uani 1 1 d . U . . .
C2 C 0.6450(10) 0.5727(8) 0.8015(8) 0.024(3) Uani 1 1 d . U . . .
H2 H 0.7006 0.5912 0.8224 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5700(10) 0.5915(8) 0.8340(8) 0.025(3) Uani 1 1 d . U . . .
C4 C 0.4904(10) 0.5611(8) 0.8017(8) 0.024(3) Uani 1 1 d . U . . .
H4 H 0.4413 0.5730 0.8247 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4782(9) 0.5151(7) 0.7387(8) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.4227 0.4963 0.7180 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5511(9) 0.4980(8) 0.7074(7) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.5811(9) 0.6384(8) 0.9039(8) 0.024(3) Uani 1 1 d . U . . .
C8 C 0.5709(10) 0.7198(8) 0.8993(9) 0.029(3) Uani 1 1 d . U . . .
C9 C 0.5840(10) 0.7617(9) 0.9657(9) 0.034(3) Uani 1 1 d . U . . .
H9 H 0.5758 0.8160 0.9633 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6077(9) 0.7291(9) 1.0333(9) 0.029(3) Uani 1 1 d . U . . .
C11 C 0.6174(10) 0.6479(9) 1.0380(9) 0.035(3) Uani 1 1 d . U . . .
H11 H 0.6348 0.6243 1.0854 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6013(10) 0.6021(9) 0.9732(8) 0.029(3) Uani 1 1 d . U . . .
C13 C 0.5459(11) 0.7586(9) 0.8244(9) 0.036(4) Uani 1 1 d . U . . .
H13A H 0.5858 0.7426 0.7903 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.5488 0.8147 0.8309 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.4869 0.7436 0.8032 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.6272(12) 0.7766(10) 1.1045(9) 0.045(4) Uani 1 1 d . U . . .
H14A H 0.6875 0.7940 1.1109 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.6179 0.7450 1.1476 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.5887 0.8216 1.1010 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.6095(12) 0.5164(9) 0.9795(9) 0.042(4) Uani 1 1 d . U . . .
H15A H 0.5579 0.4921 0.9515 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.6152 0.5013 1.0323 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.6608 0.4996 0.9587 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.6394(10) 0.4440(8) 0.6213(8) 0.025(3) Uani 1 1 d . U . . .
C17 C 0.6582(10) 0.4066(7) 0.5578(8) 0.021(3) Uani 1 1 d . U . . .
H17 H 0.7160 0.4040 0.5478 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5915(10) 0.3731(8) 0.5090(8) 0.024(3) Uani 1 1 d . U . . .
C19 C 0.5075(10) 0.3795(8) 0.5265(8) 0.025(3) Uani 1 1 d . U . . .
H19 H 0.4615 0.3565 0.4935 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4882(9) 0.4177(7) 0.5892(8) 0.020(3) Uani 1 1 d . U . . .
H20 H 0.4304 0.4206 0.5993 0.025 Uiso 1 1 calc R . . . .
C21 C 0.5561(10) 0.4517(7) 0.6372(8) 0.022(3) Uani 1 1 d . U . . .
C22 C 0.6066(9) 0.3373(8) 0.4375(9) 0.024(3) Uani 1 1 d . U . . .
C23 C 0.6359(10) 0.3849(8) 0.3819(8) 0.029(3) Uani 1 1 d . U . . .
C24 C 0.6449(10) 0.3532(8) 0.3126(9) 0.031(3) Uani 1 1 d . U . . .
H24 H 0.6619 0.3854 0.2748 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6294(10) 0.2745(9) 0.2975(9) 0.034(3) Uani 1 1 d . U . . .
C26 C 0.5994(10) 0.2304(9) 0.3522(9) 0.033(3) Uani 1 1 d . U . . .
H26 H 0.5867 0.1775 0.3420 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5870(10) 0.2600(8) 0.4217(9) 0.026(3) Uani 1 1 d . U . . .
C28 C 0.6555(11) 0.4691(8) 0.3974(9) 0.033(4) Uani 1 1 d . U . . .
H28A H 0.6055 0.4939 0.4142 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.6677 0.4942 0.3514 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.7060 0.4738 0.4365 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.6408(13) 0.2410(9) 0.2234(9) 0.048(5) Uani 1 1 d . U . . .
H29A H 0.6595 0.2815 0.1915 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.5857 0.2194 0.1992 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.6845 0.2002 0.2308 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.5543(10) 0.2079(8) 0.4771(9) 0.030(4) Uani 1 1 d . U . . .
H30A H 0.5736 0.2272 0.5280 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.5770 0.1558 0.4723 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.4910 0.2067 0.4675 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.3898(10) 0.4439(8) 0.2246(8) 0.025(3) Uani 1 1 d . U . . .
C32 C 0.3068(9) 0.4764(8) 0.2016(8) 0.022(3) Uani 1 1 d . U . . .
C33 C 0.2356(10) 0.4428(8) 0.2239(8) 0.024(3) Uani 1 1 d . U . . .
H33 H 0.1794 0.4634 0.2090 0.029 Uiso 1 1 calc R . . . .
C34 C 0.2480(10) 0.3777(8) 0.2691(8) 0.025(3) Uani 1 1 d . U . . .
H34 H 0.1986 0.3539 0.2840 0.030 Uiso 1 1 calc R . . . .
C35 C 0.3284(10) 0.3453(8) 0.2937(8) 0.025(3) Uani 1 1 d . U . . .
C36 C 0.4013(10) 0.3797(8) 0.2709(8) 0.026(3) Uani 1 1 d . U . . .
H36 H 0.4574 0.3595 0.2869 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3350(10) 0.2747(8) 0.3406(9) 0.027(3) Uani 1 1 d . U . . .
C38 C 0.3625(11) 0.2049(8) 0.3133(9) 0.034(4) Uani 1 1 d . U . . .
C39 C 0.3642(9) 0.1388(8) 0.3571(9) 0.029(3) Uani 1 1 d . U . . .
H39 H 0.3817 0.0915 0.3375 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3419(10) 0.1393(7) 0.4273(9) 0.025(3) Uani 1 1 d . U . . .
C41 C 0.3127(10) 0.2085(8) 0.4539(9) 0.029(3) Uani 1 1 d . U . . .
H41 H 0.2943 0.2093 0.5017 0.035 Uiso 1 1 calc R . . . .
C42 C 0.3096(10) 0.2765(8) 0.4122(9) 0.026(3) Uani 1 1 d . U . . .
C43 C 0.3871(11) 0.1987(8) 0.2360(9) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.3425 0.2233 0.1997 0.053 Uiso 1 1 calc GR . . . .
H43B H 0.3923 0.1442 0.2230 0.053 Uiso 1 1 calc GR . . . .
H43C H 0.4426 0.2247 0.2351 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.3465(12) 0.0665(9) 0.4753(9) 0.042(4) Uani 1 1 d . U . . .
H44A H 0.3236 0.0227 0.4441 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.3121 0.0737 0.5159 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.4068 0.0563 0.4967 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.2797(10) 0.3509(8) 0.4448(9) 0.030(4) Uani 1 1 d . U . . .
H45A H 0.3201 0.3925 0.4377 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.2780 0.3439 0.4984 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.2219 0.3642 0.4191 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.3949(10) 0.5628(8) 0.1401(8) 0.026(3) Uani 1 1 d . U . . .
C47 C 0.3106(10) 0.5457(8) 0.1527(8) 0.023(3) Uani 1 1 d . U . . .
C48 C 0.2437(10) 0.5926(8) 0.1227(8) 0.027(3) Uani 1 1 d . U . . .
H48 H 0.1865 0.5827 0.1318 0.032 Uiso 1 1 calc R . . . .
C49 C 0.2614(10) 0.6562(8) 0.0779(8) 0.025(3) Uani 1 1 d . U . . .
H49 H 0.2151 0.6886 0.0567 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3433(10) 0.6719(8) 0.0645(8) 0.026(3) Uani 1 1 d . U . . .
C51 C 0.4129(10) 0.6243(8) 0.0954(8) 0.024(3) Uani 1 1 d . U . . .
H51 H 0.4701 0.6340 0.0861 0.029 Uiso 1 1 calc R . . . .
C52 C 0.3593(9) 0.7409(8) 0.0202(8) 0.022(3) Uani 1 1 d . U . . .
C53 C 0.3845(10) 0.8112(8) 0.0560(8) 0.026(3) Uani 1 1 d . U . . .
C54 C 0.3953(11) 0.8777(9) 0.0122(9) 0.035(4) Uani 1 1 d . U . . .
H54 H 0.4108 0.9253 0.0366 0.042 Uiso 1 1 calc R . . . .
C55 C 0.3840(9) 0.8744(9) -0.0631(9) 0.030(3) Uani 1 1 d . U . . .
C56 C 0.3552(11) 0.8043(9) -0.0987(10) 0.036(3) Uani 1 1 d . U . . .
H56 H 0.3419 0.8026 -0.1518 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3460(10) 0.7382(8) -0.0576(9) 0.025(3) Uani 1 1 d . U . . .
C58 C 0.3980(12) 0.8156(9) 0.1408(9) 0.040(4) Uani 1 1 d . U . . .
H58A H 0.3424 0.8094 0.1588 0.061 Uiso 1 1 calc GR . . . .
H58B H 0.4230 0.8658 0.1569 0.061 Uiso 1 1 calc GR . . . .
H58C H 0.4375 0.7745 0.1615 0.061 Uiso 1 1 calc GR . . . .
C59 C 0.3971(12) 0.9447(9) -0.1088(10) 0.045(4) Uani 1 1 d . U . . .
H59A H 0.3412 0.9619 -0.1356 0.067 Uiso 1 1 calc GR . . . .
H59B H 0.4358 0.9320 -0.1450 0.067 Uiso 1 1 calc GR . . . .
H59C H 0.4228 0.9860 -0.0756 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.3191(11) 0.6632(9) -0.0982(9) 0.035(4) Uani 1 1 d . U . . .
H60A H 0.3622 0.6233 -0.0822 0.053 Uiso 1 1 calc GR . . . .
H60B H 0.3149 0.6712 -0.1524 0.053 Uiso 1 1 calc GR . . . .
H60C H 0.2627 0.6470 -0.0862 0.053 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O2 118.3(6) . . ?
O1 S1 C1 109.6(6) . . ?
O1 S1 C16 111.4(6) . . ?
O2 S1 C1 111.4(6) . . ?
O2 S1 C16 110.8(7) . . ?
C1 S1 C16 92.4(7) . . ?
O3 S2 O4 116.8(6) . . ?
O3 S2 C31 112.1(6) . . ?
O3 S2 C46 108.9(6) . . ?
O4 S2 C31 111.5(6) . . ?
O4 S2 C46 112.3(7) . . ?
C31 S2 C46 92.7(7) . . ?
C2 C1 S1 126.2(11) . . ?
C2 C1 C6 121.2(13) . . ?
C6 C1 S1 112.6(10) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.3(13) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 C7 118.4(13) . . ?
C4 C3 C2 118.6(13) . . ?
C4 C3 C7 122.9(14) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 124.6(14) . . ?
C5 C4 H4 117.7 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(14) . . ?
C6 C5 H5 121.9 . . ?
C1 C6 C21 110.4(12) . . ?
C5 C6 C1 122.1(13) . . ?
C5 C6 C21 127.4(13) . . ?
C8 C7 C3 119.7(13) . . ?
C12 C7 C3 119.7(12) . . ?
C12 C7 C8 120.6(13) . . ?
C7 C8 C13 120.4(14) . . ?
C9 C8 C7 117.9(14) . . ?
C9 C8 C13 121.7(13) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(15) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.0(15) . . ?
C9 C10 C14 122.2(15) . . ?
C11 C10 C14 118.8(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(15) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.7(14) . . ?
C7 C12 C15 121.5(13) . . ?
C11 C12 C15 119.8(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S1 126.0(12) . . ?
C21 C16 S1 111.2(11) . . ?
C21 C16 C17 122.8(14) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(14) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 117.7(13) . . ?
C17 C18 C22 121.7(13) . . ?
C19 C18 C22 120.5(14) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 C18 123.4(14) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(13) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C6 113.3(12) . . ?
C16 C21 C20 118.8(13) . . ?
C20 C21 C6 127.9(13) . . ?
C23 C22 C18 118.7(12) . . ?
C27 C22 C18 121.4(13) . . ?
C27 C22 C23 119.7(13) . . ?
C22 C23 C28 120.4(13) . . ?
C24 C23 C22 119.4(13) . . ?
C24 C23 C28 120.2(14) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(15) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C29 120.7(15) . . ?
C26 C25 C24 117.6(14) . . ?
C26 C25 C29 121.5(14) . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.1(15) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 C26 118.8(14) . . ?
C22 C27 C30 122.1(14) . . ?
C26 C27 C30 119.2(13) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S2 111.2(10) . . ?
C36 C31 S2 127.1(12) . . ?
C36 C31 C32 121.6(13) . . ?
C31 C32 C47 112.0(12) . . ?
C33 C32 C31 119.6(13) . . ?
C33 C32 C47 128.4(13) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.1(14) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 123.9(14) . . ?
C35 C34 H34 118.1 . . ?
C34 C35 C36 118.1(13) . . ?
C34 C35 C37 119.9(14) . . ?
C36 C35 C37 121.9(14) . . ?
C31 C36 C35 118.7(14) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C38 C37 C35 120.8(14) . . ?
C38 C37 C42 119.1(14) . . ?
C42 C37 C35 120.0(13) . . ?
C37 C38 C43 121.5(14) . . ?
C39 C38 C37 119.6(15) . . ?
C39 C38 C43 118.8(13) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.5(14) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 117.9(14) . . ?
C39 C40 C44 121.6(13) . . ?
C41 C40 C44 120.4(14) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(15) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C45 121.3(13) . . ?
C41 C42 C37 118.9(14) . . ?
C41 C42 C45 119.8(14) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 S2 111.3(11) . . ?
C51 C46 S2 126.5(12) . . ?
C51 C46 C47 122.2(14) . . ?
C46 C47 C32 112.7(13) . . ?
C48 C47 C32 127.8(13) . . ?
C48 C47 C46 119.4(13) . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.9(14) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(14) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C51 120.1(13) . . ?
C49 C50 C52 119.7(13) . . ?
C51 C50 C52 120.2(13) . . ?
C46 C51 C50 117.8(14) . . ?
C46 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C53 C52 C50 120.7(13) . . ?
C57 C52 C50 120.4(13) . . ?
C57 C52 C53 118.8(13) . . ?
C52 C53 C54 119.7(14) . . ?
C52 C53 C58 119.5(13) . . ?
C54 C53 C58 120.7(13) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(15) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.6(14) . . ?
C54 C55 C59 120.8(15) . . ?
C56 C55 C59 120.5(15) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(15) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C60 120.4(13) . . ?
C56 C57 C52 120.1(14) . . ?
C56 C57 C60 119.5(14) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.430(10) . ?
S1 O2 1.445(10) . ?
S1 C1 1.754(15) . ?
S1 C16 1.778(15) . ?
S2 O3 1.447(11) . ?
S2 O4 1.456(10) . ?
S2 C31 1.774(15) . ?
S2 C46 1.780(15) . ?
C1 C2 1.399(19) . ?
C1 C6 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.43(2) . ?
C3 C4 1.40(2) . ?
C3 C7 1.49(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(19) . ?
C6 C21 1.511(19) . ?
C7 C8 1.42(2) . ?
C7 C12 1.39(2) . ?
C8 C9 1.39(2) . ?
C8 C13 1.51(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(2) . ?
C10 C11 1.42(2) . ?
C10 C14 1.52(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(2) . ?
C12 C15 1.49(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.39(2) . ?
C16 C21 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 C19 1.40(2) . ?
C18 C22 1.48(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(19) . ?
C22 C23 1.43(2) . ?
C22 C27 1.394(19) . ?
C23 C24 1.39(2) . ?
C23 C28 1.51(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 C26 1.38(2) . ?
C25 C29 1.49(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(2) . ?
C27 C30 1.49(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.42(2) . ?
C31 C36 1.387(19) . ?
C32 C33 1.37(2) . ?
C32 C47 1.498(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(2) . ?
C35 C36 1.40(2) . ?
C35 C37 1.48(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(2) . ?
C37 C42 1.41(2) . ?
C38 C39 1.39(2) . ?
C38 C43 1.51(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.36(2) . ?
C40 C41 1.39(2) . ?
C40 C44 1.53(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(2) . ?
C42 C45 1.52(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.40(2) . ?
C46 C51 1.39(2) . ?
C47 C48 1.37(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.37(2) . ?
C50 C51 1.41(2) . ?
C50 C52 1.48(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(2) . ?
C52 C57 1.39(2) . ?
C53 C54 1.42(2) . ?
C53 C58 1.52(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C55 C56 1.42(2) . ?
C55 C59 1.50(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(2) . ?
C57 C60 1.52(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.663(7)
2 0.337(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306619
