# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Esser_MS_230_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1977533'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H42 S2'
_chemical_formula_moiety         'C52 H42 S2'
_chemical_formula_weight         730.97
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.334(11)
_cell_length_b                   10.560(13)
_cell_length_c                   12.426(14)
_cell_angle_alpha                90.25(2)
_cell_angle_beta                 107.99(2)
_cell_angle_gamma                107.34(3)
_cell_volume                     987(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1624
_cell_measurement_theta_min      2.7005
_cell_measurement_theta_max      24.395
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'crystallized by layering a CH2Cl2 solution with MeOH'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15957
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4530
_reflns_number_gt                2966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+0.5026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4530
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 -0.58075(10) -0.09933(7) 0.18565(7) 0.0352(2) Uani 1 1 d . . . . .
C1 C 0.2980(3) 0.3880(2) 0.0017(2) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.4729(3) 0.4626(2) 0.0442(2) 0.0195(5) Uani 1 1 d . . . . .
C3 C 0.6264(3) 0.4954(2) 0.1482(2) 0.0194(5) Uani 1 1 d . . . . .
C4 C 0.6556(3) 0.4571(2) 0.2571(2) 0.0211(5) Uani 1 1 d . . . . .
H4 H 0.563138 0.394465 0.276561 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9620(3) 0.6048(2) 0.3119(2) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.8240(3) 0.5124(2) 0.3378(2) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.844987 0.486240 0.412612 0.027 Uiso 1 1 calc R U . . .
C9 C 1.1435(3) 0.6645(2) 0.3971(2) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.9318(3) 0.6427(2) 0.2006(2) 0.0207(5) Uani 1 1 d . . . . .
H7 H 1.024367 0.705361 0.181264 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7673(3) 0.5881(2) 0.1205(2) 0.0209(5) Uani 1 1 d . . . . .
C10 C 1.1812(3) 0.7785(3) 0.4699(2) 0.0241(5) Uani 1 1 d . . . . .
C11 C 1.3541(3) 0.8374(3) 0.5421(2) 0.0254(6) Uani 1 1 d . . . . .
H11 H 1.379493 0.914651 0.591616 0.030 Uiso 1 1 calc R U . . .
C12 C 1.4900(3) 0.7876(3) 0.5443(2) 0.0235(5) Uani 1 1 d . . . . .
C13 C 1.4500(3) 0.6727(3) 0.4728(2) 0.0263(6) Uani 1 1 d . . . . .
H13 H 1.541748 0.636180 0.474051 0.032 Uiso 1 1 calc R U . . .
C14 C 1.2780(3) 0.6101(3) 0.3995(2) 0.0244(6) Uani 1 1 d . . . . .
C15 C 1.0354(4) 0.8371(3) 0.4698(3) 0.0388(7) Uani 1 1 d . . . . .
H15A H 1.081000 0.908325 0.532529 0.058 Uiso 1 1 calc R U . . .
H15B H 0.934478 0.767024 0.479363 0.058 Uiso 1 1 calc R U . . .
H15C H 0.996624 0.873589 0.397373 0.058 Uiso 1 1 calc R U . . .
C16 C 1.6764(4) 0.8545(3) 0.6238(2) 0.0308(6) Uani 1 1 d . . . . .
H16A H 1.762003 0.837589 0.591036 0.046 Uiso 1 1 calc R U . . .
H16B H 1.690550 0.818401 0.697449 0.046 Uiso 1 1 calc R U . . .
H16C H 1.697646 0.950781 0.634358 0.046 Uiso 1 1 calc R U . . .
C17 C 1.2355(4) 0.4817(3) 0.3258(2) 0.0330(7) Uani 1 1 d . . . . .
H17A H 1.178957 0.492403 0.246082 0.049 Uiso 1 1 calc R U . . .
H17B H 1.154606 0.408570 0.350119 0.049 Uiso 1 1 calc R U . . .
H17C H 1.345629 0.461341 0.333601 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1830(3) 0.3039(2) 0.05424(19) 0.0212(5) Uani 1 1 d . . . . .
C19 C 0.0663(3) 0.2342(3) 0.0857(2) 0.0230(5) Uani 1 1 d . . . . .
C20 C -0.0787(3) 0.1532(2) 0.1185(2) 0.0226(5) Uani 1 1 d . . . . .
C21 C -0.1070(4) 0.0177(3) 0.1261(2) 0.0292(6) Uani 1 1 d . . . . .
H21 H -0.022764 -0.021301 0.116361 0.035 Uiso 1 1 calc R U . . .
C22 C -0.2575(4) -0.0614(3) 0.1479(2) 0.0311(6) Uani 1 1 d . . . . .
H22 H -0.274616 -0.153894 0.153302 0.037 Uiso 1 1 calc R U . . .
C23 C -0.3832(3) -0.0068(3) 0.1618(2) 0.0258(6) Uani 1 1 d . . . . .
C24 C -0.3522(4) 0.1298(3) 0.1581(2) 0.0313(6) Uani 1 1 d . . . . .
H24 H -0.435215 0.168937 0.169790 0.038 Uiso 1 1 calc R U . . .
C25 C -0.2018(4) 0.2091(3) 0.1375(2) 0.0302(6) Uani 1 1 d . . . . .
H25 H -0.181601 0.302460 0.136253 0.036 Uiso 1 1 calc R U . . .
C26 C -0.5882(5) -0.2682(3) 0.1591(3) 0.0479(9) Uani 1 1 d . . . . .
H26A H -0.571333 -0.280487 0.085584 0.072 Uiso 1 1 calc R U . . .
H26B H -0.703772 -0.328924 0.157688 0.072 Uiso 1 1 calc R U . . .
H26C H -0.493513 -0.287664 0.219552 0.072 Uiso 1 1 calc R U . . .


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 C23 1.760(3) . ?
S1 C26 1.792(4) . ?
C1 C2 1.364(4) . ?
C1 C18 1.420(4) . ?
C1 C8 1.497(4) 2_665 ?
C2 C2 1.461(5) 2_665 ?
C2 C3 1.462(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.422(4) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C6 C5 1.393(4) . ?
C6 C7 1.409(4) . ?
C6 C9 1.498(4) . ?
C5 H5 0.9500 . ?
C9 C14 1.397(4) . ?
C9 C10 1.398(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C10 C11 1.390(4) . ?
C10 C15 1.518(4) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 C16 1.510(4) . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C17 1.518(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.205(4) . ?
C19 C20 1.432(4) . ?
C20 C21 1.387(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 S1 C26 102.69(15) . . ?
C2 C1 C18 131.3(2) . . ?
C2 C1 C8 107.1(2) . 2_665 ?
C18 C1 C8 121.6(2) . 2_665 ?
C1 C2 C2 109.8(3) . 2_665 ?
C1 C2 C3 142.1(2) . . ?
C2 C2 C3 108.1(3) 2_665 . ?
C4 C3 C8 119.8(2) . . ?
C4 C3 C2 134.5(2) . . ?
C8 C3 C2 105.7(2) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 C9 122.7(2) . . ?
C7 C6 C9 118.1(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C14 C9 C10 120.0(2) . . ?
C14 C9 C6 119.7(2) . . ?
C10 C9 C6 120.3(2) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 121.2(2) . . ?
C7 C8 C1 129.5(2) . 2_665 ?
C3 C8 C1 109.2(2) . 2_665 ?
C11 C10 C9 118.9(2) . . ?
C11 C10 C15 120.6(2) . . ?
C9 C10 C15 120.5(2) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 C16 120.8(2) . . ?
C13 C12 C16 121.0(2) . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 C17 120.6(2) . . ?
C9 C14 C17 120.2(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C1 170.7(3) . . ?
C18 C19 C20 177.2(3) . . ?
C21 C20 C25 118.5(2) . . ?
C21 C20 C19 121.6(2) . . ?
C25 C20 C19 119.8(2) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 S1 124.2(2) . . ?
C24 C23 S1 117.1(2) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C2 -177.0(3) . . . 2_665 ?
C8 C1 C2 C2 0.9(3) 2_665 . . 2_665 ?
C18 C1 C2 C3 2.1(5) . . . . ?
C8 C1 C2 C3 -179.9(3) 2_665 . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C2 C3 C4 179.8(3) 2_665 . . . ?
C1 C2 C3 C8 -179.0(3) . . . . ?
C2 C2 C3 C8 0.1(3) 2_665 . . . ?
C8 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C5 -178.9(2) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C9 C6 C5 C4 -179.6(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C5 C6 C9 C14 96.8(3) . . . . ?
C7 C6 C9 C14 -82.1(3) . . . . ?
C5 C6 C9 C10 -86.7(3) . . . . ?
C7 C6 C9 C10 94.4(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C9 C6 C7 C8 179.2(2) . . . . ?
C6 C7 C8 C3 0.8(4) . . . . ?
C6 C7 C8 C1 179.7(2) . . . 2_665 ?
C4 C3 C8 C7 -1.3(4) . . . . ?
C2 C3 C8 C7 178.4(2) . . . . ?
C4 C3 C8 C1 179.6(2) . . . 2_665 ?
C2 C3 C8 C1 -0.6(3) . . . 2_665 ?
C14 C9 C10 C11 1.3(4) . . . . ?
C6 C9 C10 C11 -175.2(2) . . . . ?
C14 C9 C10 C15 -178.8(2) . . . . ?
C6 C9 C10 C15 4.7(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C15 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C16 179.8(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C16 C12 C13 C14 179.8(2) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C12 C13 C14 C17 -177.5(2) . . . . ?
C10 C9 C14 C13 -1.7(4) . . . . ?
C6 C9 C14 C13 174.9(2) . . . . ?
C10 C9 C14 C17 176.4(2) . . . . ?
C6 C9 C14 C17 -7.1(4) . . . . ?
C25 C20 C21 C22 2.4(4) . . . . ?
C19 C20 C21 C22 -174.0(3) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -2.5(4) . . . . ?
C21 C22 C23 S1 178.2(2) . . . . ?
C26 S1 C23 C22 -10.6(3) . . . . ?
C26 S1 C23 C24 170.1(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
S1 C23 C24 C25 -178.7(2) . . . . ?
C23 C24 C25 C20 0.9(4) . . . . ?
C21 C20 C25 C24 -3.0(4) . . . . ?
C19 C20 C25 C24 173.5(3) . . . . ?

####################################################################### 
# 
# 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_Esser_MS241_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1983044'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H22 S2'
_chemical_formula_moiety         'C32 H22 S2'
_chemical_formula_weight         470.61
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

# start Validation Reply Form
_vrf_PLAT112_Esser_MS241_0m_a    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         c        100 %Fit  
RESPONSE: The structure appears to be of a higher symmetry (P21/c instead of P-1), 
but is in fact a pseudo-merohedral twin following the twin law 
(-1 0 0) (0 -1 0) (0 0 1).
;
_vrf_PLAT113_Esser_MS241_0m_a    
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/c Check 
RESPONSE: The structure appears to be of a higher symmetry (P21/c instead of P-1), 
but is in fact a pseudo-merohedral twin following the twin law 
(-1 0 0) (0 -1 0) (0 0 1).
;
_vrf_DIFMN02_Esser_MS241_0m_a    
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: The density difference is around sulfur atom S1 with the
highest peak at 0.83 with 0.59 A from S1 and the deepest hole
at -1.29 with 0.53 A from S1.
;
_vrf_DIFMN03_Esser_MS241_0m_a    
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: The density difference is around sulfur atom S1 with the
highest peak at 0.83 with 0.59 A from S1 and the deepest hole
at -1.29 with 0.53 A from S1.
;
_vrf_PLAT098_Esser_MS241_0m_a    
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.29 eA-3  
RESPONSE: The density difference is around sulfur atom S1 with the
highest peak at 0.83 with 0.59 A from S1 and the deepest hole
at -1.29 with 0.53 A from S1.
;

_vrf_PLAT906_Esser_MS241_0m_a    
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.067 Check 
RESPONSE: The K value is only large for weak reflections with Fc/Fcmax 
lower than 0.017
;
# end Validation Reply Form

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.323(4)
_cell_length_b                   7.924(6)
_cell_length_c                   28.58(2)
_cell_angle_alpha                89.815(13)
_cell_angle_beta                 89.07(3)
_cell_angle_gamma                89.71(2)
_cell_volume                     1205.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3508
_cell_measurement_theta_min      2.678
_cell_measurement_theta_max      27.0185
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 'recrystallized from hot toluene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            22148
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_theta_min         0.713
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5540
_reflns_number_gt                4145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;The structure was identified as a pseudo merohedral twin with the twin law
 (-1 0 0) (0 -1 0) (0 0 1) and refined as such.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+0.0416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5540
_refine_ls_number_parameters     310
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1886
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.1537(2) 0.48728(16) 0.65371(4) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.9016(9) 0.3030(5) 1.03766(16) 0.0258(9) Uani 1 1 d . . . . .
H1 H 0.933092 0.303251 1.070289 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0513(9) 0.2082(6) 1.00870(17) 0.0277(10) Uani 1 1 d . . . . .
H2 H 1.187799 0.145601 1.021092 0.033 Uiso 1 1 calc R U . . .
S2 S 0.8465(2) 0.98758(16) 0.84627(4) 0.0280(3) Uani 1 1 d . . . . .
C3 C 1.0023(9) 0.2030(5) 0.95947(17) 0.0264(9) Uani 1 1 d . . . . .
H3 H 1.105583 0.135855 0.939428 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8084(9) 0.2940(5) 0.94123(16) 0.0251(9) Uani 1 1 d . . . . .
H4 H 0.778160 0.289085 0.908595 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6508(8) 0.3961(5) 0.97035(15) 0.0232(9) Uani 1 1 d . . . . .
C6 C 0.4540(8) 0.4934(5) 0.95085(15) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.3020(9) 0.5979(5) 0.97997(15) 0.0235(9) Uani 1 1 d . . . . .
C9 C 0.3537(9) 0.4737(5) 0.86055(15) 0.0236(9) Uani 1 1 d . . . . .
C8 C 0.4003(9) 0.4831(5) 0.90176(16) 0.0246(9) Uani 1 1 d . . . . .
C10 C 0.3046(8) 0.4682(5) 0.81114(15) 0.0200(9) Uani 1 1 d . . . . .
C11 C 0.0938(9) 0.5511(6) 0.79297(16) 0.0241(9) Uani 1 1 d . . . . .
H11 H -0.022997 0.605035 0.813575 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0549(8) 0.5548(5) 0.74506(15) 0.0238(9) Uani 1 1 d . . . . .
H12 H -0.086238 0.613470 0.733034 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2222(8) 0.4726(5) 0.71433(14) 0.0199(8) Uani 1 1 d . . . . .
C14 C 0.4286(8) 0.3885(5) 0.73237(15) 0.0209(9) Uani 1 1 d . . . . .
H14 H 0.543341 0.332698 0.711765 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4692(8) 0.3852(5) 0.78045(15) 0.0211(9) Uani 1 1 d . . . . .
H15 H 0.610132 0.325994 0.792365 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4493(10) 0.4391(7) 0.62599(17) 0.0367(12) Uani 1 1 d . . . . .
H00N H 0.494021 0.321170 0.632297 0.055 Uiso 1 1 calc R U . . .
H00O H 0.579109 0.513174 0.638363 0.055 Uiso 1 1 calc R U . . .
H00R H 0.436546 0.456562 0.592149 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0984(9) 0.8038(5) 0.46239(17) 0.0264(10) Uani 1 1 d . . . . .
H17 H 0.066190 0.805987 0.429796 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0506(10) 0.7073(6) 0.49129(17) 0.0291(10) Uani 1 1 d . . . . .
H18 H -0.184782 0.643755 0.478895 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0015(9) 0.7033(5) 0.54053(18) 0.0280(10) Uani 1 1 d . . . . .
H19 H -0.104611 0.636841 0.560738 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1913(9) 0.7935(5) 0.55867(16) 0.0258(9) Uani 1 1 d . . . . .
H20 H 0.220923 0.787679 0.591333 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3497(8) 0.8966(5) 0.52977(16) 0.0236(9) Uani 1 1 d . . . . .
C22 C 0.5471(9) 0.9933(5) 0.54892(16) 0.0240(9) Uani 1 1 d . . . . .
C23 C 0.6974(9) 1.0978(5) 0.51985(15) 0.0237(9) Uani 1 1 d . . . . .
C24 C 0.5998(9) 0.9839(5) 0.59811(16) 0.0254(9) Uani 1 1 d . . . . .
C25 C 0.6455(9) 0.9729(6) 0.63939(16) 0.0247(9) Uani 1 1 d . . . . .
C26 C 0.6962(8) 0.9681(5) 0.68855(15) 0.0204(9) Uani 1 1 d . . . . .
C27 C 0.9064(9) 1.0508(6) 0.70737(16) 0.0250(9) Uani 1 1 d . . . . .
H27 H 1.023042 1.104668 0.686798 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9459(8) 1.0550(5) 0.75521(15) 0.0228(9) Uani 1 1 d . . . . .
H28 H 1.086509 1.113092 0.767190 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7787(8) 0.9736(5) 0.78563(15) 0.0211(9) Uani 1 1 d . . . . .
C30 C 0.5723(8) 0.8885(5) 0.76754(15) 0.0204(8) Uani 1 1 d . . . . .
H30 H 0.459220 0.831971 0.788261 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5303(8) 0.8854(5) 0.71948(14) 0.0214(9) Uani 1 1 d . . . . .
H31 H 0.389301 0.827151 0.707700 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5512(10) 0.9400(7) 0.87423(17) 0.0364(12) Uani 1 1 d . . . . .
H00A H 0.419956 1.013115 0.861432 0.055 Uiso 1 1 calc R U . . .
H00C H 0.563317 0.959079 0.907979 0.055 Uiso 1 1 calc R U . . .
H00H H 0.508790 0.821636 0.868559 0.055 Uiso 1 1 calc R U . . .


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 C13 1.779(4) . ?
S1 C16 1.790(5) . ?
C1 C2 1.364(7) . ?
C1 C7 1.432(7) 2_667 ?
C1 H1 0.9500 . ?
C2 C3 1.436(7) . ?
C2 H2 0.9500 . ?
S2 C29 1.780(5) . ?
S2 C32 1.793(6) . ?
C3 C4 1.365(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(6) . ?
C5 C7 1.447(6) 2_667 ?
C6 C7 1.418(6) . ?
C6 C8 1.439(6) . ?
C9 C8 1.210(6) . ?
C9 C10 1.441(6) . ?
C10 C15 1.394(6) . ?
C10 C11 1.404(6) . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H00N 0.9800 . ?
C16 H00O 0.9800 . ?
C16 H00R 0.9800 . ?
C17 C18 1.370(7) . ?
C17 C23 1.441(7) 2_676 ?
C17 H17 0.9500 . ?
C18 C19 1.435(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.428(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(7) . ?
C21 C23 1.445(6) 2_676 ?
C22 C23 1.413(7) . ?
C22 C24 1.440(6) . ?
C24 C25 1.211(6) . ?
C25 C26 1.435(6) . ?
C26 C31 1.403(6) . ?
C26 C27 1.414(6) . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(6) . ?
C30 C31 1.395(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H00A 0.9800 . ?
C32 H00C 0.9800 . ?
C32 H00H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S1 C16 103.0(2) . . ?
C2 C1 C7 121.5(4) . 2_667 ?
C2 C1 H1 119.2 . . ?
C7 C1 H1 119.2 2_667 . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C29 S2 C32 103.3(2) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 C7 120.5(4) . 2_667 ?
C4 C5 C7 119.0(4) . 2_667 ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C8 119.2(4) . . ?
C5 C6 C8 120.7(4) . . ?
C6 C7 C1 122.6(4) . 2_667 ?
C6 C7 C5 119.4(4) . 2_667 ?
C1 C7 C5 118.0(4) 2_667 2_667 ?
C8 C9 C10 177.7(5) . . ?
C9 C8 C6 179.5(5) . . ?
C15 C10 C11 118.9(4) . . ?
C15 C10 C9 120.7(4) . . ?
C11 C10 C9 120.4(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 S1 124.5(3) . . ?
C12 C13 S1 116.4(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.5(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
S1 C16 H00N 109.5 . . ?
S1 C16 H00O 109.5 . . ?
H00N C16 H00O 109.5 . . ?
S1 C16 H00R 109.5 . . ?
H00N C16 H00R 109.5 . . ?
H00O C16 H00R 109.5 . . ?
C18 C17 C23 121.7(4) . 2_676 ?
C18 C17 H17 119.1 . . ?
C23 C17 H17 119.1 2_676 . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 C23 120.3(4) . 2_676 ?
C20 C21 C23 118.2(4) . 2_676 ?
C23 C22 C21 120.5(4) . . ?
C23 C22 C24 119.0(4) . . ?
C21 C22 C24 120.5(4) . . ?
C22 C23 C17 122.5(4) . 2_676 ?
C22 C23 C21 119.2(4) . 2_676 ?
C17 C23 C21 118.4(4) 2_676 2_676 ?
C25 C24 C22 178.8(5) . . ?
C24 C25 C26 177.3(5) . . ?
C31 C26 C27 118.3(4) . . ?
C31 C26 C25 120.1(4) . . ?
C27 C26 C25 121.6(4) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 S2 116.1(3) . . ?
C30 C29 S2 124.4(3) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
S2 C32 H00A 109.5 . . ?
S2 C32 H00C 109.5 . . ?
H00A C32 H00C 109.5 . . ?
S2 C32 H00H 109.5 . . ?
H00A C32 H00H 109.5 . . ?
H00C C32 H00H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C3 -1.6(7) 2_667 . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C5 C7 -0.2(7) . . . 2_667 ?
C4 C5 C6 C7 -178.4(4) . . . . ?
C7 C5 C6 C7 0.2(7) 2_667 . . . ?
C4 C5 C6 C8 3.7(7) . . . . ?
C7 C5 C6 C8 -177.7(4) 2_667 . . . ?
C5 C6 C7 C1 -179.1(4) . . . 2_667 ?
C8 C6 C7 C1 -1.2(7) . . . 2_667 ?
C5 C6 C7 C5 -0.2(7) . . . 2_667 ?
C8 C6 C7 C5 177.7(4) . . . 2_667 ?
C15 C10 C11 C12 -2.1(7) . . . . ?
C9 C10 C11 C12 176.0(4) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C11 C12 C13 S1 -179.6(4) . . . . ?
C16 S1 C13 C14 -19.0(5) . . . . ?
C16 S1 C13 C12 160.0(4) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
S1 C13 C14 C15 179.2(3) . . . . ?
C11 C10 C15 C14 1.7(7) . . . . ?
C9 C10 C15 C14 -176.3(4) . . . . ?
C13 C14 C15 C10 -0.8(7) . . . . ?
C23 C17 C18 C19 -0.3(7) 2_676 . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C22 178.6(4) . . . . ?
C19 C20 C21 C23 -0.6(6) . . . 2_676 ?
C20 C21 C22 C23 -178.3(4) . . . . ?
C23 C21 C22 C23 0.9(7) 2_676 . . . ?
C20 C21 C22 C24 2.8(6) . . . . ?
C23 C21 C22 C24 -178.0(4) 2_676 . . . ?
C21 C22 C23 C17 -179.1(4) . . . 2_676 ?
C24 C22 C23 C17 -0.2(6) . . . 2_676 ?
C21 C22 C23 C21 -0.9(7) . . . 2_676 ?
C24 C22 C23 C21 178.0(4) . . . 2_676 ?
C31 C26 C27 C28 -1.8(6) . . . . ?
C25 C26 C27 C28 175.9(4) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C27 C28 C29 S2 -179.8(3) . . . . ?
C32 S2 C29 C28 160.2(3) . . . . ?
C32 S2 C29 C30 -19.5(4) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
S2 C29 C30 C31 179.1(3) . . . . ?
C29 C30 C31 C26 0.1(6) . . . . ?
C27 C26 C31 C30 1.1(6) . . . . ?
C25 C26 C31 C30 -176.6(4) . . . . ?

####################################################################### 
# 
# 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_Esser_DW316_0m
_database_code_depnum_ccdc_archive 'CCDC 1982996'
loop_
_audit_author_name
_audit_author_address
'Mathias Hermann'
;University of Freiburg
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H42 S2'
_chemical_formula_moiety         'C52 H42 S2'
_chemical_formula_weight         730.97
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;


# start Validation Reply Form
_vrf_THETM01_Esser_DW316_0m      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted weakly. The resolution of the data is cut off at 
1.0 Angstroms since no more reflections were observed thereafter.
;
_vrf_PLAT340_Esser_DW316_0m      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01128 Ang.  
RESPONSE: Crystals diffracted weakly. The resolution of the data is cut off at 
1.0 Angstroms since no more reflections were observed thereafter. 
For the purpose of this structure no high bond precision is necessary.
;
_vrf_RINTA01_Esser_DW316_0m      
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Crystals diffracted weakly. The resolution of the data is cut off at 
1.0 Angstroms since no more reflections were observed thereafter.
The R1 and wR2 values are still reasonable.
;
_vrf_PLAT020_Esser_DW316_0m      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.157 Report
RESPONSE: Crystals diffracted weakly. The resolution of the data is cut off at 
1.0 Angstroms since no more reflections were observed thereafter.
The R1 and wR2 values are still reasonable.
;
_vrf_PLAT088_Esser_DW316_0m      
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.48 Note  
RESPONSE: Crystals diffracted weakly. The resolution of the data is cut off at 
1.0 Angstroms since no more reflections were observed thereafter.
The R1 and wR2 values are still reasonable.
;

_vrf_PLAT906_Esser_DW316_0m      
;
PROBLEM: Large K Value in the Analysis of Variance ......     11.176 Check 
RESPONSE: The K value is large only for weak reflections with Fc/Fcmax 
lower than 0.009.
;

# end Validation Reply Form


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'

_cell_length_a                   10.284(16)
_cell_length_b                   7.894(17)
_cell_length_c                   24.43(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.52(2)
_cell_angle_gamma                90
_cell_volume                     1956(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2009
_cell_measurement_theta_min      2.8035
_cell_measurement_theta_max      20.01
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'crystallized by layering a CH2Cl2 solution with methanol'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4936
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            20182
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         21.075
_diffrn_reflns_theta_full        21.075
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2102
_reflns_number_gt                1393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    
'SHELXTL XT - CRYSTAL STRUCTURE SOLUTION VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+7.8677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2102
_refine_ls_number_parameters     248
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 -0.08567(18) 0.9180(3) 0.16156(8) 0.0465(8) Uani 1 1 d . . . . .
C1 C 1.1488(6) 0.8862(10) 0.5035(3) 0.0307(18) Uani 1 1 d . . . . .
C2 C 1.0250(6) 0.9412(10) 0.4819(3) 0.0331(19) Uani 1 1 d . . . . .
C3 C 0.9223(6) 0.9195(10) 0.4323(3) 0.0323(18) Uani 1 1 d . . . . .
C4 C 0.8176(7) 1.0252(9) 0.4427(3) 0.0314(19) Uani 1 1 d . . . . .
C5 C 0.7019(7) 1.0300(9) 0.4050(3) 0.0340(19) Uani 1 1 d . . . . .
H5 H 0.630876 1.100013 0.411424 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5667(7) 0.9308(9) 0.3181(3) 0.0314(18) Uani 1 1 d . . . . .
C7 C 0.7941(7) 0.8304(10) 0.3473(3) 0.0360(19) Uani 1 1 d . . . . .
H7 H 0.784811 0.763565 0.314541 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6906(7) 0.9306(10) 0.3571(3) 0.0358(19) Uani 1 1 d . . . . .
C8 C 0.9124(7) 0.8253(10) 0.3848(3) 0.0365(19) Uani 1 1 d . . . . .
H8 H 0.984248 0.758149 0.377445 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4631(7) 0.9334(10) 0.2904(3) 0.0361(19) Uani 1 1 d . . . . .
C11 C 0.3301(7) 0.9322(10) 0.2590(3) 0.0358(19) Uani 1 1 d . . . . .
C12 C 0.2319(7) 1.0264(10) 0.2775(3) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.253120 1.093271 0.310076 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1040(7) 1.0247(11) 0.2493(3) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.037629 1.089268 0.262498 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0733(7) 0.9280(10) 0.2015(3) 0.0365(19) Uani 1 1 d . . . . .
C15 C 0.1711(7) 0.8312(11) 0.1835(3) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.149896 0.760699 0.151727 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2986(7) 0.8374(11) 0.2116(3) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.365645 0.775305 0.197919 0.052 Uiso 1 1 calc R U . . .
C17 C -0.1814(7) 1.0393(11) 0.2013(3) 0.053(2) Uani 1 1 d . . . . .
H00A H -0.273725 1.038841 0.183017 0.080 Uiso 1 1 calc R U . . .
H00D H -0.148565 1.156062 0.204246 0.080 Uiso 1 1 calc R U . . .
H00E H -0.174761 0.990110 0.238442 0.080 Uiso 1 1 calc R U . . .
C18 C 1.2339(6) 0.7681(10) 0.4804(3) 0.0313(17) Uani 1 1 d . . . . .
C19 C 1.3144(7) 0.8311(11) 0.4441(3) 0.0374(18) Uani 1 1 d . . . . .
C20 C 1.3924(7) 0.7113(11) 0.4219(3) 0.040(2) Uani 1 1 d . . . . .
H20 H 1.449027 0.750053 0.397478 0.049 Uiso 1 1 calc R U . . .
C21 C 1.3910(7) 0.5436(11) 0.4334(3) 0.046(2) Uani 1 1 d . . . . .
C22 C 1.3119(8) 0.4902(12) 0.4692(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 1.309793 0.372958 0.477701 0.065 Uiso 1 1 calc R U . . .
C23 C 1.2349(7) 0.5996(11) 0.4935(3) 0.0424(19) Uani 1 1 d . . . . .
C24 C 1.3192(9) 1.0129(11) 0.4324(4) 0.063(3) Uani 1 1 d . . . . .
H00F H 1.376971 1.032632 0.404898 0.094 Uiso 1 1 calc R U . . .
H00G H 1.353681 1.073793 0.466691 0.094 Uiso 1 1 calc R U . . .
H00H H 1.230249 1.053708 0.417804 0.094 Uiso 1 1 calc R U . . .
C25 C 1.4731(9) 0.4211(13) 0.4062(4) 0.075(3) Uani 1 1 d . . . . .
H00I H 1.537872 0.484013 0.389000 0.112 Uiso 1 1 calc R U . . .
H00N H 1.415681 0.356032 0.377734 0.112 Uiso 1 1 calc R U . . .
H00P H 1.519050 0.343510 0.434263 0.112 Uiso 1 1 calc R U . . .
C26 C 1.1581(9) 0.5307(12) 0.5371(4) 0.075(3) Uani 1 1 d . . . . .
H00Q H 1.122042 0.419037 0.525442 0.112 Uiso 1 1 calc R U . . .
H26 H 1.085716 0.608295 0.540904 0.112 Uiso 1 1 calc R U . . .
H00S H 1.217059 0.520655 0.572766 0.112 Uiso 1 1 calc R U . . .


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 C14 1.762(7) . ?
S1 C17 1.772(8) . ?
C1 C2 1.366(9) . ?
C1 C18 1.456(10) . ?
C1 C4 1.478(10) 3_776 ?
C2 C2 1.434(14) 3_776 ?
C2 C3 1.480(10) . ?
C3 C8 1.368(10) . ?
C3 C4 1.418(10) . ?
C4 C5 1.380(9) . ?
C5 C6 1.397(10) . ?
C5 H5 0.9500 . ?
C9 C10 1.164(9) . ?
C9 C6 1.459(10) . ?
C7 C6 1.378(10) . ?
C7 C8 1.397(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.453(10) . ?
C11 C16 1.373(10) . ?
C11 C12 1.388(10) . ?
C12 C13 1.380(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C15 C16 1.376(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H00A 0.9800 . ?
C17 H00D 0.9800 . ?
C17 H00E 0.9800 . ?
C18 C23 1.368(11) . ?
C18 C19 1.400(10) . ?
C19 C20 1.406(10) . ?
C19 C24 1.465(11) . ?
C20 C21 1.354(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(11) . ?
C21 C25 1.508(11) . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C26 1.526(11) . ?
C24 H00F 0.9800 . ?
C24 H00G 0.9800 . ?
C24 H00H 0.9800 . ?
C25 H00I 0.9800 . ?
C25 H00N 0.9800 . ?
C25 H00P 0.9800 . ?
C26 H00Q 0.9800 . ?
C26 H26 0.9800 . ?
C26 H00S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 S1 C17 102.8(4) . . ?
C2 C1 C18 129.5(6) . . ?
C2 C1 C4 105.0(6) . 3_776 ?
C18 C1 C4 125.6(6) . 3_776 ?
C1 C2 C2 112.0(7) . 3_776 ?
C1 C2 C3 140.6(7) . . ?
C2 C2 C3 107.5(7) 3_776 . ?
C8 C3 C4 121.4(6) . . ?
C8 C3 C2 134.5(7) . . ?
C4 C3 C2 104.1(6) . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 C1 129.1(7) . 3_776 ?
C3 C4 C1 111.5(6) . 3_776 ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C10 C9 C6 174.8(8) . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 C9 120.3(7) . . ?
C5 C6 C9 119.2(7) . . ?
C3 C8 C7 118.3(7) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C9 C10 C11 176.1(8) . . ?
C16 C11 C12 118.9(7) . . ?
C16 C11 C10 121.3(7) . . ?
C12 C11 C10 119.8(7) . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 S1 123.5(6) . . ?
C15 C14 S1 116.9(6) . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C16 C15 120.8(7) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
S1 C17 H00A 109.5 . . ?
S1 C17 H00D 109.5 . . ?
H00A C17 H00D 109.5 . . ?
S1 C17 H00E 109.5 . . ?
H00A C17 H00E 109.5 . . ?
H00D C17 H00E 109.5 . . ?
C23 C18 C19 120.8(7) . . ?
C23 C18 C1 120.9(7) . . ?
C19 C18 C1 118.3(7) . . ?
C18 C19 C20 116.1(8) . . ?
C18 C19 C24 120.9(7) . . ?
C20 C19 C24 122.9(7) . . ?
C21 C20 C19 123.5(8) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C22 117.8(8) . . ?
C20 C21 C25 120.7(9) . . ?
C22 C21 C25 121.6(9) . . ?
C21 C22 C23 122.3(9) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C22 119.5(8) . . ?
C18 C23 C26 121.7(8) . . ?
C22 C23 C26 118.7(8) . . ?
C19 C24 H00F 109.5 . . ?
C19 C24 H00G 109.5 . . ?
H00F C24 H00G 109.5 . . ?
C19 C24 H00H 109.5 . . ?
H00F C24 H00H 109.5 . . ?
H00G C24 H00H 109.5 . . ?
C21 C25 H00I 109.5 . . ?
C21 C25 H00N 109.5 . . ?
H00I C25 H00N 109.5 . . ?
C21 C25 H00P 109.5 . . ?
H00I C25 H00P 109.5 . . ?
H00N C25 H00P 109.5 . . ?
C23 C26 H00Q 109.5 . . ?
C23 C26 H26 109.5 . . ?
H00Q C26 H26 109.5 . . ?
C23 C26 H00S 109.5 . . ?
H00Q C26 H00S 109.5 . . ?
H26 C26 H00S 109.5 . . ?

