# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mmh100
_database_code_depnum_ccdc_archive 'CCDC 2153711'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C35 H42 O S2)'
_chemical_formula_sum            'C70 H84 O2 S4'
_chemical_formula_weight         1085.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H48S2
_chemical_oxdiff_usercomment     'Crystallized from CHCl3/MeOH'
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      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                   7.3136(5)
_cell_length_b                   11.4786(6)
_cell_length_c                   35.7537(13)
_cell_angle_alpha                83.861(4)
_cell_angle_beta                 85.675(4)
_cell_angle_gamma                86.150(5)
_cell_volume                     2970.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      71.1890
_cell_measurement_theta_min      3.7170
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       'organic synthesis then crystallisation'
_exptl_crystal_recrystallization_method 
'Diffusion of methanl in chloroform solution'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            22721
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.180
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3980
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.983
_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    -31.00  20.00   0.50   17.50    --   41.11 -57.00 150.00  102
  2  ω     -7.00  27.00   0.50   17.50    --   41.11 -38.00 150.00   68
  3  ω     28.00  65.00   0.50   17.50    --   41.11 -57.00 150.00   74
  4  ω    -26.00  66.00   0.50   17.50    --   41.11 -57.00  30.00  184
  5  ω     16.00 109.00   0.50   17.50    --   41.11  57.00 -60.00  186
  6  ω     37.00  72.00   0.50   17.50    --   41.11 -77.00 -60.00   70
  7  ω     34.00  70.00   0.50   72.50    --  103.45 -61.00-120.00   72
  8  ω     75.00 157.00   0.50   72.50    --  103.45  30.00-180.00  164
  9  ω     27.00  55.00   0.50   72.50    --  103.45 -80.00 -23.87   56
 10  ω     31.00  60.00   0.50   72.50    --  103.45 -77.00-120.00   58
 11  ω     67.00  94.00   0.50   72.50    --  103.45 -80.00 168.13   54
 12  ω     83.00 116.00   0.50   72.50    --  103.45  45.00  60.00   66
 13  ω    131.00 158.00   0.50   72.50    --  103.45  45.00  60.00   54
 14  ω     75.00 147.00   0.50   72.50    --  103.45  30.00 -30.00  144
 15  ω     79.00 143.00   0.50   72.50    --  103.45  45.00  90.00  128
 16  ω     66.00 136.00   0.50   72.50    --  103.45 -80.00-158.41  140
 17  ω    109.00 135.00   0.50   72.50    --  103.45  77.00  90.00   52
 18  ω     77.00 156.00   0.50   72.50    --  103.45  61.00-180.00  158
 19  ω     82.00 143.00   0.50   72.50    --  103.45  77.00-150.00  122
 20  ω     67.00  94.00   0.50   72.50    --  103.45 -80.00 -23.87   54
 21  ω     66.00  93.00   0.50   72.50    --  103.45 -80.00  69.52   54
 22  ω     98.00 125.00   0.50   72.50    --  103.45  77.00 -30.00   54
 23  ω     36.00 136.00   0.50   72.50    --  103.45 -80.00  95.96  200
 24  ω    126.00 153.00   0.50   72.50    --  103.45  77.00 -90.00   54
 25  ω     78.00 117.00   0.50   72.50    --  103.45 -79.00 -92.82   78
 26  ω     29.00 109.00   0.50   72.50    --  103.45 -80.00  10.07  160
;
_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      0.1455904000
_diffrn_orient_matrix_UB_12      0.0259577000
_diffrn_orient_matrix_UB_13      0.0264728000
_diffrn_orient_matrix_UB_21      -0.1326139000
_diffrn_orient_matrix_UB_22      -0.0336340000
_diffrn_orient_matrix_UB_23      0.0344260000
_diffrn_orient_matrix_UB_31      0.0774655000
_diffrn_orient_matrix_UB_32      -0.1283781000
_diffrn_orient_matrix_UB_33      0.0010188000
_diffrn_oxdiff_digest_frames     
;
0143b29d7ab17042a646fa93137b76461002714bcac
;
_diffrn_oxdiff_digest_hkl        
;
01b92aa94f277451c552b49b49b9c7d5e69b07
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                7163
_reflns_number_total             11149
_reflns_odcompleteness_completeness 98.50
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.059
_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)+(0.0621P)²+6.9646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2428
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33B(H33c,H33d), C23B(H23c,H23d), C20A(H20a,H20b), C31B(H31c,H31d), C26A(H26a,
 H26b), C33A(H33a,H33b), C21B(H21c,H21d), C25A(H25a,H25b), C32B(H32c,H32d),
 C21A(H21a,H21b), C24B(H24c,H24d), C25B(H25c,H25d), C29B(H29c,H29d), C34A(H34a,
 H34b), C32A(H32a,H32b), C28A(H28a,H28b), C29A(H29a,H29b), C34B(H34c,H34d),
 C30A(H30a,H30b), C30B(H30c,H30d), C26B(H26c,H26d), C23A(H23a,H23b), C28B(H28c,
 H28d), C22B(H22c,H22d), C31A(H31a,H31b), C22A(H22a,H22b), C20B(H20c,H20d),
 C24A(H24a,H24b)
2.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C11B(H11B), C11A(H11A), C10B(H10B), C13B(H13B), C13A(H13A),
 C2B(H2B), C14A(H14A), C2A(H2A), C15A(H15A), C8A(H8A), C14B(H14B), C15B(H15B),
 C16B(H16B), C8B(H8B), C16A(H16A)
2.c Idealised Me refined as rotating group:
 C35B(H35d,H35e,H35f), C35A(H35a,H35b,H35c), C27A(H27a,H27b,H27c), C27B(H27d,
 H27e,H27f)
;
_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
S2A S 0.36780(19) 0.22929(10) 0.25149(4) 0.0368(3) Uani 1 1 d . . . . .
S1B S 0.07136(19) 0.40559(11) 0.30818(4) 0.0394(3) Uani 1 1 d . . . . .
S2B S 0.00239(19) 0.73573(11) 0.24942(4) 0.0374(3) Uani 1 1 d . . . . .
S1A S 0.28801(19) -0.09572(11) 0.31138(4) 0.0395(3) Uani 1 1 d . . . . .
O1A O 0.1730(7) -0.1356(3) 0.39106(12) 0.0555(11) Uani 1 1 d . . . . .
O1B O 0.1946(6) 0.3585(3) 0.38408(12) 0.0524(10) Uani 1 1 d . . . . .
C35B C 0.0070(10) 1.3474(6) -0.02970(18) 0.0618(17) Uani 1 1 d . . . . .
H35D H 0.119300 1.315051 -0.041183 0.093 Uiso 1 1 calc GR . . . .
H35E H 0.006205 1.431548 -0.032960 0.093 Uiso 1 1 calc GR . . . .
H35F H -0.095447 1.322223 -0.041370 0.093 Uiso 1 1 calc GR . . . .
C33B C -0.0074(9) 1.1725(6) 0.02072(16) 0.0492(14) Uani 1 1 d . . . . .
H33C H -0.109225 1.144820 0.008941 0.059 Uiso 1 1 calc R . . . .
H33D H 0.105248 1.137571 0.009482 0.059 Uiso 1 1 calc R . . . .
C10A C 0.4400(8) -0.1384(5) 0.14666(16) 0.0433(13) Uani 1 1 d . . . . .
H10A H 0.443496 -0.116344 0.120833 0.052 Uiso 1 1 calc R . . . .
C11B C -0.0454(8) 0.2558(5) 0.15951(17) 0.0461(14) Uani 1 1 d . . . . .
H11B H -0.026626 0.199353 0.142558 0.055 Uiso 1 1 calc R . . . .
C3B C 0.0370(7) 0.6241(4) 0.28458(15) 0.0356(11) Uani 1 1 d . . . . .
C23B C 0.2418(8) 0.5985(5) 0.50336(16) 0.0468(13) Uani 1 1 d . . . . .
H23C H 0.270763 0.518388 0.513742 0.056 Uiso 1 1 calc R . . . .
H23D H 0.109731 0.613324 0.506589 0.056 Uiso 1 1 calc R . . . .
C20A C 0.1271(10) 0.0588(5) 0.40894(16) 0.0495(14) Uani 1 1 d . . . . .
H20A H -0.005014 0.061441 0.414388 0.059 Uiso 1 1 calc R . . . .
H20B H 0.159060 0.135831 0.397442 0.059 Uiso 1 1 calc R . . . .
C31B C -0.0296(9) 0.9991(5) 0.07119(15) 0.0470(13) Uani 1 1 d . . . . .
H31C H -0.133610 0.972906 0.059733 0.056 Uiso 1 1 calc R . . . .
H31D H 0.081046 0.961484 0.060041 0.056 Uiso 1 1 calc R . . . .
C11A C 0.4323(8) -0.2529(5) 0.15944(17) 0.0449(13) Uani 1 1 d . . . . .
H11A H 0.416673 -0.307497 0.142673 0.054 Uiso 1 1 calc R . . . .
C26A C 0.2365(9) 0.2688(6) 0.59989(18) 0.0582(17) Uani 1 1 d . . . . .
H26A H 0.275735 0.343885 0.588031 0.070 Uiso 1 1 calc R . . . .
H26B H 0.103567 0.274927 0.603625 0.070 Uiso 1 1 calc R . . . .
C33A C 0.4972(9) 0.6669(5) 0.02215(16) 0.0484(14) Uani 1 1 d . . . . .
H33A H 0.395474 0.640181 0.010086 0.058 Uiso 1 1 calc R . . . .
H33B H 0.609999 0.632619 0.010768 0.058 Uiso 1 1 calc R . . . .
C35A C 0.5105(10) 0.8428(7) -0.02745(18) 0.0639(18) Uani 1 1 d . . . . .
H35A H 0.621289 0.809372 -0.039209 0.096 Uiso 1 1 calc GR . . . .
H35B H 0.512178 0.926880 -0.030618 0.096 Uiso 1 1 calc GR . . . .
H35C H 0.406367 0.819170 -0.038932 0.096 Uiso 1 1 calc GR . . . .
C1B C 0.1261(8) 0.5080(5) 0.33718(14) 0.0380(11) Uani 1 1 d . . . . .
C10B C -0.0496(8) 0.3708(5) 0.14651(16) 0.0443(13) Uani 1 1 d . . . . .
H10B H -0.046034 0.392422 0.120661 0.053 Uiso 1 1 calc R . . . .
C27A C 0.3167(12) 0.2439(8) 0.6377(2) 0.083(3) Uani 1 1 d . . . . .
H27A H 0.447732 0.231883 0.634135 0.125 Uiso 1 1 calc GR . . . .
H27B H 0.266709 0.174580 0.650899 0.125 Uiso 1 1 calc GR . . . .
H27C H 0.286679 0.309210 0.652151 0.125 Uiso 1 1 calc GR . . . .
C4B C 0.0112(7) 0.5136(4) 0.27323(15) 0.0349(11) Uani 1 1 d . . . . .
C21B C 0.2130(8) 0.5275(5) 0.43914(16) 0.0455(13) Uani 1 1 d . . . . .
H21C H 0.080416 0.537224 0.442974 0.055 Uiso 1 1 calc R . . . .
H21D H 0.249945 0.447261 0.448171 0.055 Uiso 1 1 calc R . . . .
C25A C 0.2930(9) 0.1750(6) 0.57368(18) 0.0521(15) Uani 1 1 d . . . . .
H25A H 0.425387 0.172225 0.568776 0.062 Uiso 1 1 calc R . . . .
H25B H 0.260350 0.099320 0.586183 0.062 Uiso 1 1 calc R . . . .
C13B C -0.0806(8) 0.1000(5) 0.21238(18) 0.0481(14) Uani 1 1 d . . . . .
H13B H -0.058100 0.043216 0.195644 0.058 Uiso 1 1 calc R . . . .
C32B C -0.0231(8) 1.1313(5) 0.06232(15) 0.0444(13) Uani 1 1 d . . . . .
H32C H -0.133601 1.168558 0.073657 0.053 Uiso 1 1 calc R . . . .
H32D H 0.080855 1.157125 0.073896 0.053 Uiso 1 1 calc R . . . .
C21A C 0.2199(8) 0.0323(5) 0.44576(16) 0.0455(13) Uani 1 1 d . . . . .
H21A H 0.352106 0.029645 0.440485 0.055 Uiso 1 1 calc R . . . .
H21B H 0.187297 -0.044278 0.457531 0.055 Uiso 1 1 calc R . . . .
C24B C 0.3332(8) 0.6810(5) 0.52536(16) 0.0476(13) Uani 1 1 d . . . . .
H24C H 0.465292 0.666760 0.521705 0.057 Uiso 1 1 calc R . . . .
H24D H 0.303074 0.760951 0.515030 0.057 Uiso 1 1 calc R . . . .
C25B C 0.2802(9) 0.6701(6) 0.56716(17) 0.0517(14) Uani 1 1 d . . . . .
H25C H 0.311974 0.590547 0.577704 0.062 Uiso 1 1 calc R . . . .
H25D H 0.148041 0.683654 0.570963 0.062 Uiso 1 1 calc R . . . .
C29B C -0.0496(8) 0.8282(5) 0.12294(15) 0.0427(12) Uani 1 1 d . . . . .
H29C H 0.060587 0.789928 0.111833 0.051 Uiso 1 1 calc R . . . .
H29D H -0.154819 0.799805 0.112506 0.051 Uiso 1 1 calc R . . . .
C5B C -0.0365(7) 0.5175(4) 0.23493(14) 0.0335(10) Uani 1 1 d . . . . .
C34A C 0.4974(9) 0.7997(6) 0.01486(17) 0.0539(15) Uani 1 1 d . . . . .
H34A H 0.600555 0.826403 0.026476 0.065 Uiso 1 1 calc R . . . .
H34B H 0.385668 0.834141 0.026599 0.065 Uiso 1 1 calc R . . . .
C32A C 0.4808(9) 0.6238(5) 0.06378(16) 0.0466(13) Uani 1 1 d . . . . .
H32A H 0.368841 0.659275 0.075126 0.056 Uiso 1 1 calc R . . . .
H32B H 0.583221 0.650202 0.075691 0.056 Uiso 1 1 calc R . . . .
C6B C -0.0386(7) 0.6356(4) 0.21840(14) 0.0339(11) Uani 1 1 d . . . . .
C28A C 0.4435(8) 0.2872(5) 0.16657(14) 0.0380(11) Uani 1 1 d . . . . .
H28A H 0.546374 0.317821 0.177175 0.046 Uiso 1 1 calc R . . . .
H28B H 0.332427 0.327235 0.176618 0.046 Uiso 1 1 calc R . . . .
C29A C 0.4604(8) 0.3189(5) 0.12396(15) 0.0427(12) Uani 1 1 d . . . . .
H29A H 0.358196 0.289245 0.112831 0.051 Uiso 1 1 calc R . . . .
H29B H 0.573017 0.281821 0.113483 0.051 Uiso 1 1 calc R . . . .
C12A C 0.4476(7) -0.2911(4) 0.19821(15) 0.0381(11) Uani 1 1 d . . . . .
C13A C 0.4563(8) -0.4120(5) 0.21148(17) 0.0450(13) Uani 1 1 d . . . . .
H13A H 0.437146 -0.467198 0.195165 0.054 Uiso 1 1 calc R . . . .
C3A C 0.3298(7) 0.1198(4) 0.28749(15) 0.0360(11) Uani 1 1 d . . . . .
C34B C -0.0072(10) 1.3051(6) 0.01240(17) 0.0542(15) Uani 1 1 d . . . . .
H34C H 0.095195 1.332573 0.024026 0.065 Uiso 1 1 calc R . . . .
H34D H -0.119372 1.339929 0.023853 0.065 Uiso 1 1 calc R . . . .
C2B C 0.0986(8) 0.6211(4) 0.32095(15) 0.0382(12) Uani 1 1 d . . . . .
H2B H 0.118349 0.687374 0.332581 0.046 Uiso 1 1 calc R . . . .
C4A C 0.3530(7) 0.0086(4) 0.27502(14) 0.0348(11) Uani 1 1 d . . . . .
C30A C 0.4615(8) 0.4516(5) 0.11399(14) 0.0417(12) Uani 1 1 d . . . . .
H30A H 0.348994 0.487691 0.124894 0.050 Uiso 1 1 calc R . . . .
H30B H 0.563202 0.480286 0.125539 0.050 Uiso 1 1 calc R . . . .
C5A C 0.4088(7) 0.0087(4) 0.23558(14) 0.0341(11) Uani 1 1 d . . . . .
C30B C -0.0457(8) 0.9606(5) 0.11316(15) 0.0429(12) Uani 1 1 d . . . . .
H30C H -0.157150 0.997676 0.124139 0.051 Uiso 1 1 calc R . . . .
H30D H 0.057271 0.988275 0.124576 0.051 Uiso 1 1 calc R . . . .
C26B C 0.3723(9) 0.7548(7) 0.58826(19) 0.0592(17) Uani 1 1 d . . . . .
H26C H 0.504378 0.743109 0.583655 0.071 Uiso 1 1 calc R . . . .
H26D H 0.337064 0.834355 0.578241 0.071 Uiso 1 1 calc R . . . .
C14A C 0.4925(8) -0.4483(5) 0.24782(17) 0.0442(13) Uani 1 1 d . . . . .
H14A H 0.491719 -0.527763 0.256340 0.053 Uiso 1 1 calc R . . . .
C1A C 0.2380(8) 0.0092(4) 0.34243(14) 0.0379(11) Uani 1 1 d . . . . .
C23A C 0.2584(8) 0.1031(5) 0.50956(17) 0.0477(14) Uani 1 1 d . . . . .
H23A H 0.390319 0.101424 0.503938 0.057 Uiso 1 1 calc R . . . .
H23B H 0.228525 0.026817 0.522053 0.057 Uiso 1 1 calc R . . . .
C28B C -0.0609(8) 0.7973(4) 0.16559(15) 0.0396(12) Uani 1 1 d . . . . .
H28C H 0.040457 0.831504 0.175608 0.048 Uiso 1 1 calc R . . . .
H28D H -0.173567 0.834542 0.175987 0.048 Uiso 1 1 calc R . . . .
C19B C 0.1941(8) 0.4641(5) 0.37386(17) 0.0439(13) Uani 1 1 d . . . . .
C9B C -0.0595(7) 0.4604(5) 0.17201(15) 0.0379(11) Uani 1 1 d . . . . .
C6A C 0.4129(7) 0.1269(4) 0.21920(14) 0.0345(11) Uani 1 1 d . . . . .
C19A C 0.1790(8) -0.0296(5) 0.38112(16) 0.0434(13) Uani 1 1 d . . . . .
C22B C 0.2993(8) 0.6103(5) 0.46174(16) 0.0455(13) Uani 1 1 d . . . . .
H22C H 0.268400 0.690178 0.451401 0.055 Uiso 1 1 calc R . . . .
H22D H 0.431758 0.597269 0.458661 0.055 Uiso 1 1 calc R . . . .
C2A C 0.2681(7) 0.1213(4) 0.32568(14) 0.0358(11) Uani 1 1 d . . . . .
H2A H 0.249819 0.188829 0.338061 0.043 Uiso 1 1 calc R . . . .
C17A C 0.4663(7) -0.2072(4) 0.22391(15) 0.0362(11) Uani 1 1 d . . . . .
C15A C 0.5306(8) -0.3684(5) 0.27243(17) 0.0426(12) Uani 1 1 d . . . . .
H15A H 0.563154 -0.394299 0.296699 0.051 Uiso 1 1 calc R . . . .
C7B C -0.0565(7) 0.6694(4) 0.17963(15) 0.0362(11) Uani 1 1 d . . . . .
C12B C -0.0695(7) 0.2200(4) 0.19880(16) 0.0394(12) Uani 1 1 d . . . . .
C8A C 0.4458(7) 0.0702(5) 0.15732(15) 0.0389(12) Uani 1 1 d . . . . .
H8A H 0.453086 0.089036 0.131314 0.047 Uiso 1 1 calc R . . . .
C9A C 0.4431(7) -0.0497(5) 0.17201(15) 0.0379(12) Uani 1 1 d . . . . .
C31A C 0.4779(9) 0.4910(5) 0.07197(15) 0.0482(14) Uani 1 1 d . . . . .
H31A H 0.375205 0.464128 0.060276 0.058 Uiso 1 1 calc R . . . .
H31B H 0.589898 0.455034 0.060811 0.058 Uiso 1 1 calc R . . . .
C7A C 0.4380(7) 0.1589(4) 0.18017(15) 0.0352(11) Uani 1 1 d . . . . .
C14B C -0.1236(9) 0.0665(5) 0.24936(19) 0.0505(15) Uani 1 1 d . . . . .
H14B H -0.125020 -0.012858 0.257974 0.061 Uiso 1 1 calc R . . . .
C22A C 0.1645(8) 0.1240(5) 0.47299(16) 0.0456(13) Uani 1 1 d . . . . .
H22A H 0.193095 0.200771 0.460705 0.055 Uiso 1 1 calc R . . . .
H22B H 0.032588 0.124859 0.478652 0.055 Uiso 1 1 calc R . . . .
C18B C -0.0648(7) 0.4277(4) 0.21106(15) 0.0363(11) Uani 1 1 d . . . . .
C18A C 0.4399(7) -0.0834(4) 0.21115(15) 0.0349(11) Uani 1 1 d . . . . .
C15B C -0.1660(8) 0.1520(5) 0.27475(17) 0.0430(13) Uani 1 1 d . . . . .
H15B H -0.203682 0.129805 0.299777 0.052 Uiso 1 1 calc R . . . .
C17B C -0.0916(7) 0.3061(4) 0.22462(15) 0.0367(11) Uani 1 1 d . . . . .
C20B C 0.2685(9) 0.5488(5) 0.39726(16) 0.0464(13) Uani 1 1 d . . . . .
H20C H 0.225904 0.627858 0.388163 0.056 Uiso 1 1 calc R . . . .
H20D H 0.401498 0.543761 0.393773 0.056 Uiso 1 1 calc R . . . .
C24A C 0.2037(9) 0.1960(5) 0.53637(17) 0.0482(14) Uani 1 1 d . . . . .
H24A H 0.236135 0.271950 0.524006 0.058 Uiso 1 1 calc R . . . .
H24B H 0.071323 0.198998 0.541387 0.058 Uiso 1 1 calc R . . . .
C16B C -0.1510(8) 0.2680(5) 0.26213(16) 0.0413(12) Uani 1 1 d . . . . .
H16B H -0.181267 0.323921 0.278922 0.050 Uiso 1 1 calc R . . . .
C27B C 0.3254(11) 0.7420(9) 0.6303(2) 0.085(3) Uani 1 1 d . . . . .
H27D H 0.195281 0.755386 0.635255 0.127 Uiso 1 1 calc GR . . . .
H27E H 0.388313 0.798227 0.641810 0.127 Uiso 1 1 calc GR . . . .
H27F H 0.362921 0.664148 0.640679 0.127 Uiso 1 1 calc GR . . . .
C8B C -0.0600(7) 0.5799(5) 0.15692(15) 0.0390(12) Uani 1 1 d . . . . .
H8B H -0.062867 0.598407 0.130992 0.047 Uiso 1 1 calc R . . . .
C16A C 0.5193(7) -0.2494(4) 0.26021(16) 0.0399(12) Uani 1 1 d . . . . .
H16A H 0.547421 -0.195987 0.276427 0.048 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
S2A C3A 1.721(5) . ?
S2A C6A 1.733(5) . ?
S1B C1B 1.734(5) . ?
S1B C4B 1.723(5) . ?
S2B C3B 1.716(5) . ?
S2B C6B 1.735(5) . ?
S1A C4A 1.732(5) . ?
S1A C1A 1.727(5) . ?
O1A C19A 1.233(6) . ?
O1B C19B 1.228(7) . ?
C35B C34B 1.529(8) . ?
C33B C32B 1.510(8) . ?
C33B C34B 1.519(9) . ?
C10A C11A 1.348(8) . ?
C10A C9A 1.436(7) . ?
C11B C10B 1.351(8) . ?
C11B C12B 1.422(8) . ?
C3B C4B 1.401(7) . ?
C3B C2B 1.404(8) . ?
C23B C24B 1.512(8) . ?
C23B C22B 1.510(8) . ?
C20A C21A 1.519(8) . ?
C20A C19A 1.506(7) . ?
C31B C32B 1.521(8) . ?
C31B C30B 1.516(8) . ?
C11A C12A 1.419(8) . ?
C26A C27A 1.506(9) . ?
C26A C25A 1.518(8) . ?
C33A C34A 1.519(9) . ?
C33A C32A 1.516(8) . ?
C35A C34A 1.538(8) . ?
C1B C2B 1.372(7) . ?
C1B C19B 1.465(8) . ?
C10B C9B 1.441(7) . ?
C4B C5B 1.434(7) . ?
C21B C22B 1.509(8) . ?
C21B C20B 1.520(8) . ?
C25A C24A 1.518(8) . ?
C13B C12B 1.416(8) . ?
C13B C14B 1.356(9) . ?
C21A C22A 1.524(7) . ?
C24B C25B 1.509(8) . ?
C25B C26B 1.514(9) . ?
C29B C30B 1.524(7) . ?
C29B C28B 1.525(7) . ?
C5B C6B 1.419(7) . ?
C5B C18B 1.442(7) . ?
C32A C31A 1.522(8) . ?
C6B C7B 1.412(7) . ?
C28A C29A 1.526(7) . ?
C28A C7A 1.502(7) . ?
C29A C30A 1.527(7) . ?
C12A C13A 1.417(8) . ?
C12A C17A 1.420(7) . ?
C13A C14A 1.362(8) . ?
C3A C4A 1.392(7) . ?
C3A C2A 1.407(7) . ?
C4A C5A 1.438(7) . ?
C30A C31A 1.520(7) . ?
C5A C6A 1.421(7) . ?
C5A C18A 1.438(6) . ?
C26B C27B 1.511(10) . ?
C14A C15A 1.392(8) . ?
C1A C19A 1.450(8) . ?
C1A C2A 1.384(7) . ?
C23A C22A 1.512(8) . ?
C23A C24A 1.523(7) . ?
C28B C7B 1.499(7) . ?
C19B C20B 1.501(8) . ?
C9B C18B 1.405(8) . ?
C9B C8B 1.419(8) . ?
C6A C7A 1.406(7) . ?
C17A C18A 1.450(7) . ?
C17A C16A 1.409(8) . ?
C15A C16A 1.388(7) . ?
C7B C8B 1.378(7) . ?
C12B C17B 1.416(7) . ?
C8A C9A 1.421(8) . ?
C8A C7A 1.368(7) . ?
C9A C18A 1.411(8) . ?
C14B C15B 1.412(8) . ?
C18B C17B 1.449(7) . ?
C15B C16B 1.368(7) . ?
C17B C16B 1.411(8) . ?

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
C3A S2A C6A 91.1(2) . . ?
C4B S1B C1B 92.1(2) . . ?
C3B S2B C6B 90.8(2) . . ?
C1A S1A C4A 92.2(2) . . ?
C32B C33B C34B 113.5(5) . . ?
C11A C10A C9A 121.5(5) . . ?
C10B C11B C12B 120.8(5) . . ?
C4B C3B S2B 112.5(4) . . ?
C4B C3B C2B 114.4(5) . . ?
C2B C3B S2B 132.8(4) . . ?
C22B C23B C24B 113.7(5) . . ?
C19A C20A C21A 113.7(5) . . ?
C30B C31B C32B 112.9(5) . . ?
C10A C11A C12A 120.7(5) . . ?
C27A C26A C25A 113.0(6) . . ?
C32A C33A C34A 112.9(5) . . ?
C2B C1B S1B 112.2(4) . . ?
C2B C1B C19B 130.1(5) . . ?
C19B C1B S1B 117.7(4) . . ?
C11B C10B C9B 121.1(5) . . ?
C3B C4B S1B 109.7(4) . . ?
C3B C4B C5B 113.7(5) . . ?
C5B C4B S1B 136.1(4) . . ?
C22B C21B C20B 112.1(5) . . ?
C24A C25A C26A 113.2(5) . . ?
C14B C13B C12B 121.2(5) . . ?
C33B C32B C31B 114.2(5) . . ?
C20A C21A C22A 112.0(5) . . ?
C25B C24B C23B 114.9(5) . . ?
C24B C25B C26B 113.5(6) . . ?
C30B C29B C28B 110.6(4) . . ?
C4B C5B C18B 133.0(5) . . ?
C6B C5B C4B 108.9(4) . . ?
C6B C5B C18B 117.8(5) . . ?
C33A C34A C35A 112.6(6) . . ?
C33A C32A C31A 114.1(5) . . ?
C5B C6B S2B 113.9(4) . . ?
C7B C6B S2B 122.0(4) . . ?
C7B C6B C5B 123.9(5) . . ?
C7A C28A C29A 116.6(4) . . ?
C28A C29A C30A 111.3(4) . . ?
C11A C12A C17A 119.5(5) . . ?
C13A C12A C11A 121.3(5) . . ?
C13A C12A C17A 119.1(5) . . ?
C14A C13A C12A 120.8(5) . . ?
C4A C3A S2A 112.1(4) . . ?
C4A C3A C2A 114.9(5) . . ?
C2A C3A S2A 132.8(4) . . ?
C33B C34B C35B 113.8(6) . . ?
C1B C2B C3B 111.6(4) . . ?
C3A C4A S1A 109.6(4) . . ?
C3A C4A C5A 114.3(5) . . ?
C5A C4A S1A 135.9(4) . . ?
C31A C30A C29A 114.8(4) . . ?
C4A C5A C18A 132.7(5) . . ?
C6A C5A C4A 108.6(4) . . ?
C6A C5A C18A 118.4(5) . . ?
C31B C30B C29B 114.2(5) . . ?
C27B C26B C25B 114.1(6) . . ?
C13A C14A C15A 121.0(5) . . ?
C19A C1A S1A 118.2(4) . . ?
C2A C1A S1A 112.2(4) . . ?
C2A C1A C19A 129.6(5) . . ?
C22A C23A C24A 113.3(5) . . ?
C7B C28B C29B 116.8(4) . . ?
O1B C19B C1B 119.2(5) . . ?
O1B C19B C20B 121.7(5) . . ?
C1B C19B C20B 119.1(5) . . ?
C18B C9B C10B 119.4(5) . . ?
C18B C9B C8B 121.6(4) . . ?
C8B C9B C10B 119.0(5) . . ?
C5A C6A S2A 113.8(4) . . ?
C7A C6A S2A 122.6(4) . . ?
C7A C6A C5A 123.5(4) . . ?
O1A C19A C20A 120.4(5) . . ?
O1A C19A C1A 119.3(5) . . ?
C1A C19A C20A 120.3(5) . . ?
C21B C22B C23B 114.9(5) . . ?
C1A C2A C3A 111.2(4) . . ?
C12A C17A C18A 119.0(5) . . ?
C16A C17A C12A 117.6(5) . . ?
C16A C17A C18A 123.3(4) . . ?
C16A C15A C14A 119.0(6) . . ?
C6B C7B C28B 119.0(4) . . ?
C8B C7B C6B 116.5(5) . . ?
C8B C7B C28B 124.4(5) . . ?
C13B C12B C11B 121.0(5) . . ?
C13B C12B C17B 119.4(5) . . ?
C17B C12B C11B 119.4(5) . . ?
C7A C8A C9A 122.1(5) . . ?
C8A C9A C10A 119.6(5) . . ?
C18A C9A C10A 119.2(5) . . ?
C18A C9A C8A 121.3(4) . . ?
C30A C31A C32A 112.4(5) . . ?
C6A C7A C28A 118.2(4) . . ?
C8A C7A C28A 124.9(5) . . ?
C8A C7A C6A 116.8(5) . . ?
C13B C14B C15B 119.9(5) . . ?
C23A C22A C21A 113.8(5) . . ?
C5B C18B C17B 124.3(5) . . ?
C9B C18B C5B 117.2(5) . . ?
C9B C18B C17B 118.4(4) . . ?
C5A C18A C17A 124.8(5) . . ?
C9A C18A C5A 116.9(5) . . ?
C9A C18A C17A 118.3(4) . . ?
C16B C15B C14B 119.2(6) . . ?
C12B C17B C18B 119.3(5) . . ?
C16B C17B C12B 116.9(5) . . ?
C16B C17B C18B 123.7(5) . . ?
C19B C20B C21B 114.0(5) . . ?
C25A C24A C23A 114.2(5) . . ?
C15B C16B C17B 122.6(5) . . ?
C7B C8B C9B 121.8(5) . . ?
C15A C16A C17A 121.8(5) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a loop fiber in fomblin oil'
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_mmh103bis
_database_code_depnum_ccdc_archive 'CCDC 2153712'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 S2'
_chemical_formula_sum            'C46 H48 S2'
_chemical_formula_weight         664.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H48S2
_chemical_oxdiff_usercomment     
'Crystallized from liquid diffusion of MeOH in CHCl3 solution'
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'
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                   12.9341(5)
_cell_length_b                   15.4930(7)
_cell_length_c                   18.7811(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.190(4)
_cell_angle_gamma                90
_cell_volume                     3648.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4677
_cell_measurement_temperature    295.81(12)
_cell_measurement_theta_max      71.3640
_cell_measurement_theta_min      3.6800
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       'Organic synthesis then crystallisation'
_exptl_crystal_recrystallization_method 
'Diffusion of methanl in chloroform solution'
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.912
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.81(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  43.00   1.00   12.50    --   41.11 -38.00  90.00   60
  2  ω    -39.00  26.00   1.00   12.50    --   41.11 -19.00-150.00   65
  3  ω    -31.00  40.00   1.00   12.50    --   41.11 -38.00 -30.00   71
  4  ω     69.00 104.00   1.00   12.50    --   41.11 154.00  86.00   35
  5  ω     37.00  67.00   1.00   50.00    --  103.45 -61.00-180.00   30
  6  ω     79.00 157.00   1.00   50.00    --  103.45 125.00 -60.00   78
  7  ω    119.00 158.00   1.00   50.00    --  103.45  77.00  60.00   39
  8  ω     80.00 156.00   1.00   50.00    --  103.45  61.00  30.00   76
  9  ω     72.00 104.00   1.00   50.00    --  103.45 -77.00 -60.00   32
 10  ω     36.00  64.00   1.00   50.00    --  103.45 -61.00  60.00   28
 11  ω     36.00  64.00   1.00   50.00    --  103.45 -61.00 -60.00   28
 12  ω     86.00 113.00   1.00   50.00    --  103.45  77.00 150.00   27
 13  ω    131.00 158.00   1.00   50.00    --  103.45  77.00 150.00   27
 14  ω     98.00 156.00   1.00   50.00    --  103.45  77.00  90.00   58
 15  ω     27.00  54.00   1.00   50.00    --  103.45 -77.00 -60.00   27
 16  ω     94.00 147.00   1.00   50.00    --  103.45  77.00 120.00   53
 17  ω     70.00 105.00   1.00   50.00    --  103.45 -77.00  30.00   35
;
_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      -0.0851667000
_diffrn_orient_matrix_UB_12      0.0678406000
_diffrn_orient_matrix_UB_13      -0.0333673000
_diffrn_orient_matrix_UB_21      0.0146776000
_diffrn_orient_matrix_UB_22      -0.0206865000
_diffrn_orient_matrix_UB_23      -0.0771899000
_diffrn_orient_matrix_UB_31      -0.0872685000
_diffrn_orient_matrix_UB_32      -0.0696721000
_diffrn_orient_matrix_UB_33      -0.0095140000
_diffrn_oxdiff_digest_frames     
;
01aef70c08976efd8c1db81f79a18858640002787bf
;
_diffrn_oxdiff_digest_hkl        
;
014dafb7c12856d5d84d15eedba6cc3c44b704
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5269
_reflns_number_total             7005
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.061
_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)+(0.0985P)²+0.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1933
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C42(H42a,H42b), C32(H32a,H32b), C41(H41a,H41b), C43(H43a,
 H43b), C44(H44a,H44b), C39(H39a,H39b), C33(H33a,H33b), C31(H31a,H31b),
 C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b), C45(H45a,H45b), C37(H37a,H37b)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C8(H8), C10(H10), C11(H11), C20(H20), C13(H13), C16(H16), C27(H27),
 C15(H15), C22(H22), C23(H23), C26(H26), C14(H14), C25(H25)
2.c Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C38(H38a,H38b,H38c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.87794(5) 0.58545(5) 0.23063(4) 0.0598(2) Uani 1 1 d . . . . .
S2 S 0.55336(5) 0.59335(5) 0.13009(4) 0.0586(2) Uani 1 1 d . . . . .
C21 C 0.6934(3) 0.5965(2) 0.40236(18) 0.0716(8) Uani 1 1 d . . . . .
C2 C 0.7000(2) 0.57700(16) 0.27493(14) 0.0546(6) Uani 1 1 d . . . . .
C4 C 0.7585(2) 0.58439(16) 0.16347(14) 0.0540(6) Uani 1 1 d . . . . .
C5 C 0.7315(2) 0.59862(16) 0.08529(14) 0.0547(6) Uani 1 1 d . . . . .
C3 C 0.6729(2) 0.58021(16) 0.19569(14) 0.0538(6) Uani 1 1 d . . . . .
C6 C 0.6196(2) 0.60639(17) 0.06111(14) 0.0554(6) Uani 1 1 d . . . . .
C1 C 0.8112(2) 0.58249(17) 0.30024(14) 0.0552(6) Uani 1 1 d . . . . .
C40 C 1.0415(2) 0.61691(19) 0.47467(15) 0.0614(6) Uani 1 1 d . . . . .
H40A H 1.017860 0.673736 0.485532 0.074 Uiso 1 1 calc R . . . .
H40B H 1.020200 0.575955 0.507447 0.074 Uiso 1 1 calc R . . . .
C19 C 0.8672(2) 0.59156(17) 0.37529(15) 0.0593(6) Uani 1 1 d . . . . .
C42 C 1.2204(2) 0.6438(2) 0.56622(15) 0.0639(7) Uani 1 1 d . . . . .
H42A H 1.194922 0.700150 0.576796 0.077 Uiso 1 1 calc R . . . .
H42B H 1.204307 0.603063 0.601209 0.077 Uiso 1 1 calc R . . . .
C7 C 0.5643(2) 0.62862(18) -0.01164(14) 0.0584(6) Uani 1 1 d . . . . .
C32 C 0.3891(2) 0.65356(19) -0.10993(15) 0.0611(6) Uani 1 1 d . . . . .
H32A H 0.406999 0.609162 -0.141304 0.073 Uiso 1 1 calc R . . . .
H32B H 0.415108 0.708260 -0.123707 0.073 Uiso 1 1 calc R . . . .
C41 C 1.1619(2) 0.6168(2) 0.48882(15) 0.0640(7) Uani 1 1 d . . . . .
H41A H 1.182386 0.655506 0.454036 0.077 Uiso 1 1 calc R . . . .
H41B H 1.185147 0.559215 0.479668 0.077 Uiso 1 1 calc R . . . .
C17 C 0.9082(2) 0.6029(2) 0.04563(16) 0.0647(7) Uani 1 1 d . . . . .
C43 C 1.3403(2) 0.6477(2) 0.57562(15) 0.0650(7) Uani 1 1 d . . . . .
H43A H 1.365390 0.590417 0.567443 0.078 Uiso 1 1 calc R . . . .
H43B H 1.355137 0.685347 0.538086 0.078 Uiso 1 1 calc R . . . .
C29 C 0.5243(2) 0.5607(2) 0.31458(17) 0.0692(7) Uani 1 1 d . . . . .
C44 C 1.4031(2) 0.6795(2) 0.65012(16) 0.0691(7) Uani 1 1 d . . . . .
H44A H 1.374634 0.734811 0.660203 0.083 Uiso 1 1 calc R . . . .
H44B H 1.393371 0.639202 0.687505 0.083 Uiso 1 1 calc R . . . .
C9 C 0.7385(2) 0.6468(2) -0.03732(15) 0.0650(7) Uani 1 1 d . . . . .
C18 C 0.7937(2) 0.61437(19) 0.03268(15) 0.0609(6) Uani 1 1 d . . . . .
C39 C 0.9872(2) 0.5934(2) 0.39552(15) 0.0648(7) Uani 1 1 d . . . . .
H39A H 1.010220 0.634369 0.363482 0.078 Uiso 1 1 calc R . . . .
H39B H 1.012554 0.536946 0.385316 0.078 Uiso 1 1 calc R . . . .
C12 C 0.9647(2) 0.6432(2) -0.00263(16) 0.0676(7) Uani 1 1 d . . . . .
C33 C 0.2685(2) 0.6581(2) -0.12219(16) 0.0644(7) Uani 1 1 d . . . . .
H33A H 0.244157 0.606074 -0.102590 0.077 Uiso 1 1 calc R . . . .
H33B H 0.250911 0.706664 -0.094787 0.077 Uiso 1 1 calc R . . . .
C28 C 0.4632(3) 0.5191(2) 0.25109(17) 0.0714(8) Uani 1 1 d . . . . .
H28 H 0.499062 0.498509 0.217273 0.086 Uiso 1 1 calc R . . . .
C8 C 0.6255(2) 0.6493(2) -0.05793(15) 0.0651(7) Uani 1 1 d . . . . .
H8 H 0.591961 0.665873 -0.105582 0.078 Uiso 1 1 calc R . . . .
C31 C 0.4439(2) 0.6338(2) -0.03073(15) 0.0640(7) Uani 1 1 d . . . . .
H31A H 0.423557 0.677835 -0.000081 0.077 Uiso 1 1 calc R . . . .
H31B H 0.416709 0.579168 -0.017823 0.077 Uiso 1 1 calc R . . . .
C34 C 0.2087(2) 0.6675(2) -0.20202(16) 0.0661(7) Uani 1 1 d . . . . .
H34A H 0.221532 0.616991 -0.229153 0.079 Uiso 1 1 calc R . . . .
H34B H 0.235494 0.717515 -0.222896 0.079 Uiso 1 1 calc R . . . .
C10 C 0.7978(3) 0.6800(2) -0.08626(17) 0.0763(8) Uani 1 1 d . . . . .
H10 H 0.761169 0.700430 -0.132075 0.092 Uiso 1 1 calc R . . . .
C11 C 0.9051(3) 0.6825(3) -0.06790(17) 0.0788(9) Uani 1 1 d . . . . .
H11 H 0.940782 0.710479 -0.098655 0.095 Uiso 1 1 calc R . . . .
C20 C 0.8069(2) 0.60066(19) 0.42339(15) 0.0627(7) Uani 1 1 d . . . . .
H20 H 0.840359 0.610114 0.472533 0.075 Uiso 1 1 calc R . . . .
C30 C 0.6378(2) 0.57662(19) 0.32896(16) 0.0647(7) Uani 1 1 d . . . . .
C35 C 0.0897(2) 0.6776(2) -0.21024(18) 0.0733(8) Uani 1 1 d . . . . .
H35A H 0.065619 0.631903 -0.182925 0.088 Uiso 1 1 calc R . . . .
H35B H 0.077017 0.732125 -0.188385 0.088 Uiso 1 1 calc R . . . .
C13 C 1.0741(3) 0.6366(3) 0.0132(2) 0.0886(10) Uani 1 1 d . . . . .
H13 H 1.110586 0.665870 -0.016317 0.106 Uiso 1 1 calc R . . . .
C16 C 0.9688(3) 0.5484(2) 0.10102(17) 0.0717(8) Uani 1 1 d . . . . .
H16 H 0.933364 0.516002 0.129371 0.086 Uiso 1 1 calc R . . . .
C36 C 0.0239(3) 0.6753(3) -0.2885(2) 0.0893(10) Uani 1 1 d . . . . .
H36A H 0.031727 0.619206 -0.309543 0.107 Uiso 1 1 calc R . . . .
H36B H 0.050429 0.718468 -0.316941 0.107 Uiso 1 1 calc R . . . .
C27 C 0.3593(3) 0.5073(3) 0.2363(2) 0.0827(9) Uani 1 1 d . . . . .
H27 H 0.323150 0.480177 0.193230 0.099 Uiso 1 1 calc R . . . .
C45 C 1.5214(2) 0.6892(3) 0.65541(18) 0.0791(9) Uani 1 1 d . . . . .
H45A H 1.530844 0.726923 0.616287 0.095 Uiso 1 1 calc R . . . .
H45B H 1.550522 0.633177 0.647971 0.095 Uiso 1 1 calc R . . . .
C15 C 1.0739(3) 0.5419(3) 0.11392(19) 0.0806(9) Uani 1 1 d . . . . .
H15 H 1.110592 0.506398 0.151643 0.097 Uiso 1 1 calc R . . . .
C24 C 0.4688(3) 0.5819(3) 0.3689(2) 0.0848(10) Uani 1 1 d . . . . .
C22 C 0.6331(3) 0.6125(3) 0.4551(2) 0.0875(10) Uani 1 1 d . . . . .
H22 H 0.669751 0.625904 0.502933 0.105 Uiso 1 1 calc R . . . .
C23 C 0.5288(3) 0.6092(3) 0.4398(2) 0.0961(11) Uani 1 1 d . . . . .
H23 H 0.493303 0.624923 0.475340 0.115 Uiso 1 1 calc R . . . .
C26 C 0.3037(3) 0.5376(4) 0.2886(3) 0.1132(15) Uani 1 1 d . . . . .
H26 H 0.229752 0.533491 0.278327 0.136 Uiso 1 1 calc R . . . .
C14 C 1.1313(3) 0.5886(3) 0.0707(2) 0.0931(11) Uani 1 1 d . . . . .
H14 H 1.205320 0.586559 0.081170 0.112 Uiso 1 1 calc R . . . .
C25 C 0.3580(3) 0.5718(3) 0.3523(3) 0.1085(14) Uani 1 1 d . . . . .
H25 H 0.321048 0.589396 0.386474 0.130 Uiso 1 1 calc R . . . .
C46 C 1.5836(3) 0.7255(3) 0.7284(2) 0.1034(13) Uani 1 1 d . . . . .
H46A H 1.560203 0.783390 0.733946 0.155 Uiso 1 1 calc GR . . . .
H46B H 1.658250 0.725882 0.729727 0.155 Uiso 1 1 calc GR . . . .
H46C H 1.571638 0.690279 0.767647 0.155 Uiso 1 1 calc GR . . . .
C37 C -0.0953(3) 0.6923(4) -0.2941(3) 0.1256(18) Uani 1 1 d . . . . .
H37A H -0.120367 0.650948 -0.263333 0.151 Uiso 1 1 calc R . . . .
H37B H -0.102951 0.749458 -0.275051 0.151 Uiso 1 1 calc R . . . .
C38 C -0.1624(4) 0.6862(6) -0.3686(3) 0.173(3) Uani 1 1 d . . . . .
H38A H -0.134178 0.722795 -0.400568 0.260 Uiso 1 1 calc GR . . . .
H38B H -0.233564 0.704283 -0.369065 0.260 Uiso 1 1 calc GR . . . .
H38C H -0.163729 0.627572 -0.385364 0.260 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
S1 C4 1.739(3) . ?
S1 C1 1.735(3) . ?
S2 C3 1.737(3) . ?
S2 C6 1.732(3) . ?
C21 C20 1.425(4) . ?
C21 C30 1.423(4) . ?
C21 C22 1.425(5) . ?
C2 C3 1.444(4) . ?
C2 C1 1.402(4) . ?
C2 C30 1.442(4) . ?
C4 C5 1.441(4) . ?
C4 C3 1.387(4) . ?
C5 C6 1.411(4) . ?
C5 C18 1.440(4) . ?
C6 C7 1.421(4) . ?
C1 C19 1.425(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.515(4) . ?
C40 C39 1.524(4) . ?
C19 C39 1.505(4) . ?
C19 C20 1.338(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.523(4) . ?
C42 C43 1.518(4) . ?
C7 C8 1.350(4) . ?
C7 C31 1.511(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.521(4) . ?
C32 C31 1.514(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C17 C18 1.451(4) . ?
C17 C12 1.439(4) . ?
C17 C16 1.418(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.517(4) . ?
C29 C28 1.414(4) . ?
C29 C30 1.447(4) . ?
C29 C24 1.423(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.516(4) . ?
C9 C18 1.425(4) . ?
C9 C8 1.418(4) . ?
C9 C10 1.429(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C12 C11 1.415(5) . ?
C12 C13 1.376(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.516(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.317(4) . ?
C8 H8 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.517(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(5) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.508(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.325(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.541(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.431(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.517(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.425(6) . ?
C24 C23 1.431(5) . ?
C24 C25 1.398(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.310(5) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.340(6) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.458(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
C1 S1 C4 91.64(13) . . ?
C6 S2 C3 91.52(12) . . ?
C30 C21 C20 121.3(3) . . ?
C30 C21 C22 118.6(3) . . ?
C22 C21 C20 120.1(3) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 C30 117.7(2) . . ?
C30 C2 C3 133.6(3) . . ?
C5 C4 S1 133.5(2) . . ?
C3 C4 S1 110.3(2) . . ?
C3 C4 C5 115.6(2) . . ?
C6 C5 C4 108.3(2) . . ?
C6 C5 C18 117.8(2) . . ?
C18 C5 C4 133.5(2) . . ?
C2 C3 S2 133.2(2) . . ?
C4 C3 S2 110.6(2) . . ?
C4 C3 C2 115.7(2) . . ?
C5 C6 S2 113.93(19) . . ?
C5 C6 C7 124.4(2) . . ?
C7 C6 S2 121.5(2) . . ?
C2 C1 S1 113.86(19) . . ?
C2 C1 C19 124.8(3) . . ?
C19 C1 S1 121.1(2) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C41 C40 C39 112.3(2) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C1 C19 C39 119.6(3) . . ?
C20 C19 C1 116.1(3) . . ?
C20 C19 C39 124.3(3) . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C43 C42 C41 112.0(2) . . ?
C6 C7 C31 119.2(2) . . ?
C8 C7 C6 116.1(2) . . ?
C8 C7 C31 124.6(2) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.0(2) . . ?
C40 C41 C42 114.5(2) . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C12 C17 C18 119.8(3) . . ?
C16 C17 C18 123.6(3) . . ?
C16 C17 C12 116.5(3) . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C42 114.9(2) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C28 C29 C30 124.5(3) . . ?
C28 C29 C24 115.7(3) . . ?
C24 C29 C30 119.6(3) . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.4(3) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C18 C9 C10 119.6(3) . . ?
C8 C9 C18 120.7(3) . . ?
C8 C9 C10 119.6(3) . . ?
C5 C18 C17 125.7(3) . . ?
C9 C18 C5 117.0(2) . . ?
C9 C18 C17 117.2(3) . . ?
C40 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
C19 C39 C40 116.8(2) . . ?
C19 C39 H39A 108.1 . . ?
C19 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C11 C12 C17 118.7(3) . . ?
C13 C12 C17 119.0(3) . . ?
C13 C12 C11 122.1(3) . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.2(2) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C29 C28 H28 117.6 . . ?
C27 C28 C29 124.9(3) . . ?
C27 C28 H28 117.6 . . ?
C7 C8 C9 123.1(3) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C7 C31 C32 116.8(2) . . ?
C7 C31 H31A 108.1 . . ?
C7 C31 H31B 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.7(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.6(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C30 C2 116.4(3) . . ?
C21 C30 C29 117.8(3) . . ?
C2 C30 C29 125.8(3) . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.4(3) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C17 C16 H16 118.7 . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 H16 118.7 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.3(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C28 C27 H27 121.0 . . ?
C28 C27 C26 118.0(4) . . ?
C26 C27 H27 121.0 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C44 C45 C46 113.5(3) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C29 C24 C23 118.8(3) . . ?
C25 C24 C29 119.0(4) . . ?
C25 C24 C23 122.2(4) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.4(4) . . ?
C23 C22 H22 118.3 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C13 C14 C15 118.0(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.9(5) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
S1 C4 C5 C6 -168.5(2) . . . . ?
S1 C4 C5 C18 4.1(5) . . . . ?
S1 C4 C3 S2 172.19(13) . . . . ?
S1 C4 C3 C2 -0.5(3) . . . . ?
S1 C1 C19 C39 -7.2(4) . . . . ?
S1 C1 C19 C20 170.8(2) . . . . ?
S2 C6 C7 C8 170.7(2) . . . . ?
S2 C6 C7 C31 -5.1(4) . . . . ?
C21 C22 C23 C24 5.3(7) . . . . ?
C2 C1 C19 C39 177.7(3) . . . . ?
C2 C1 C19 C20 -4.3(4) . . . . ?
C4 S1 C1 C2 2.5(2) . . . . ?
C4 S1 C1 C19 -173.1(2) . . . . ?
C4 C5 C6 S2 -1.9(3) . . . . ?
C4 C5 C6 C7 174.0(3) . . . . ?
C4 C5 C18 C17 13.1(5) . . . . ?
C4 C5 C18 C9 -164.6(3) . . . . ?
C5 C4 C3 S2 0.3(3) . . . . ?
C5 C4 C3 C2 -172.4(2) . . . . ?
C5 C6 C7 C8 -4.9(4) . . . . ?
C5 C6 C7 C31 179.3(3) . . . . ?
C3 S2 C6 C5 1.8(2) . . . . ?
C3 S2 C6 C7 -174.2(2) . . . . ?
C3 C2 C1 S1 -3.1(3) . . . . ?
C3 C2 C1 C19 172.3(2) . . . . ?
C3 C2 C30 C21 -163.4(3) . . . . ?
C3 C2 C30 C29 14.4(5) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C18 173.6(3) . . . . ?
C6 S2 C3 C2 169.8(3) . . . . ?
C6 S2 C3 C4 -1.1(2) . . . . ?
C6 C5 C18 C17 -174.8(3) . . . . ?
C6 C5 C18 C9 7.5(4) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C31 C32 -177.2(3) . . . . ?
C1 S1 C4 C5 168.8(3) . . . . ?
C1 S1 C4 C3 -1.1(2) . . . . ?
C1 C2 C3 S2 -168.3(2) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C30 C21 10.3(4) . . . . ?
C1 C2 C30 C29 -171.9(3) . . . . ?
C1 C19 C39 C40 170.9(3) . . . . ?
C1 C19 C20 C21 3.7(4) . . . . ?
C42 C43 C44 C45 -175.4(3) . . . . ?
C32 C33 C34 C35 -176.2(3) . . . . ?
C41 C40 C39 C19 180.0(2) . . . . ?
C41 C42 C43 C44 176.5(3) . . . . ?
C17 C12 C11 C10 -2.3(5) . . . . ?
C17 C12 C13 C14 4.2(5) . . . . ?
C17 C16 C15 C14 -1.6(5) . . . . ?
C43 C42 C41 C40 -176.5(3) . . . . ?
C43 C44 C45 C46 176.9(3) . . . . ?
C29 C28 C27 C26 -1.0(6) . . . . ?
C29 C24 C23 C22 -1.9(7) . . . . ?
C29 C24 C25 C26 4.5(7) . . . . ?
C9 C10 C11 C12 7.4(5) . . . . ?
C18 C5 C6 S2 -175.8(2) . . . . ?
C18 C5 C6 C7 0.1(4) . . . . ?
C18 C17 C12 C11 -9.3(4) . . . . ?
C18 C17 C12 C13 175.7(3) . . . . ?
C18 C17 C16 C15 -177.0(3) . . . . ?
C18 C9 C8 C7 5.8(5) . . . . ?
C18 C9 C10 C11 -0.8(5) . . . . ?
C39 C40 C41 C42 177.4(3) . . . . ?
C39 C19 C20 C21 -178.5(3) . . . . ?
C12 C17 C18 C5 -162.4(3) . . . . ?
C12 C17 C18 C9 15.3(4) . . . . ?
C12 C17 C16 C15 7.6(5) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C33 C32 C31 C7 -179.4(2) . . . . ?
C33 C34 C35 C36 -172.2(3) . . . . ?
C28 C29 C30 C21 -162.7(3) . . . . ?
C28 C29 C30 C2 19.4(5) . . . . ?
C28 C29 C24 C23 168.6(4) . . . . ?
C28 C29 C24 C25 -8.8(5) . . . . ?
C28 C27 C26 C25 -4.0(7) . . . . ?
C8 C7 C31 C32 7.4(4) . . . . ?
C8 C9 C18 C5 -10.4(4) . . . . ?
C8 C9 C18 C17 171.7(3) . . . . ?
C8 C9 C10 C11 177.1(3) . . . . ?
C31 C7 C8 C9 177.5(3) . . . . ?
C31 C32 C33 C34 -173.3(3) . . . . ?
C34 C35 C36 C37 -176.0(4) . . . . ?
C10 C9 C18 C5 167.5(3) . . . . ?
C10 C9 C18 C17 -10.4(4) . . . . ?
C10 C9 C8 C7 -172.1(3) . . . . ?
C11 C12 C13 C14 -170.7(4) . . . . ?
C20 C21 C30 C2 -11.1(4) . . . . ?
C20 C21 C30 C29 170.8(3) . . . . ?
C20 C21 C22 C23 -179.6(4) . . . . ?
C20 C19 C39 C40 -6.8(4) . . . . ?
C30 C21 C20 C19 4.1(5) . . . . ?
C30 C21 C22 C23 0.5(6) . . . . ?
C30 C2 C3 S2 5.8(5) . . . . ?
C30 C2 C3 C4 176.4(3) . . . . ?
C30 C2 C1 S1 -178.3(2) . . . . ?
C30 C2 C1 C19 -2.9(4) . . . . ?
C30 C29 C28 C27 -177.3(3) . . . . ?
C30 C29 C24 C23 -7.1(5) . . . . ?
C30 C29 C24 C25 175.5(4) . . . . ?
C35 C36 C37 C38 -177.1(5) . . . . ?
C13 C12 C11 C10 172.6(3) . . . . ?
C16 C17 C18 C5 22.3(5) . . . . ?
C16 C17 C18 C9 -160.0(3) . . . . ?
C16 C17 C12 C11 166.4(3) . . . . ?
C16 C17 C12 C13 -8.7(4) . . . . ?
C16 C15 C14 C13 -3.4(6) . . . . ?
C27 C26 C25 C24 2.2(8) . . . . ?
C24 C29 C28 C27 7.3(5) . . . . ?
C24 C29 C30 C21 12.5(5) . . . . ?
C24 C29 C30 C2 -165.3(3) . . . . ?
C22 C21 C20 C19 -175.7(3) . . . . ?
C22 C21 C30 C2 168.7(3) . . . . ?
C22 C21 C30 C29 -9.4(5) . . . . ?
C23 C24 C25 C26 -172.8(5) . . . . ?
C25 C24 C23 C22 175.4(4) . . . . ?

_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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.721
