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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_idic_pe35_cf1
_database_code_depnum_ccdc_archive 'CCDC 2226731'
loop_
_audit_author_name
_audit_author_address
'Rebecca Scatena'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H66 N4 O2 S2'
_chemical_formula_sum            'C66 H66 N4 O2 S2'
_chemical_formula_weight         1011.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H66 N4 O2 S2'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6379(4)
_cell_length_b                   12.6391(6)
_cell_length_c                   13.9041(5)
_cell_angle_alpha                70.650(4)
_cell_angle_beta                 75.044(4)
_cell_angle_gamma                88.148(4)
_cell_volume                     1381.35(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      27.9270
_cell_measurement_theta_min      2.4410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0341
0 -1 -1 0.0779
0 1 1 0.3369
0 1 0 0.0863
0 -1 0 0.1233
-1 0 -1 0.0731

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.107
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9982 -0.0000 1.0004 0.0347 0.0784 0.0227
0.0008 -1.0004 -0.9989 -0.0477 -0.0059 0.0464
-0.0008 1.0004 0.9989 0.0477 0.0059 -0.0464
0.0006 1.0005 0.0006 0.0505 -0.0314 -0.0047
-0.0006 -1.0005 -0.0006 -0.0505 0.0314 0.0047
-0.9982 0.0000 -1.0004 -0.0347 -0.0784 -0.0227

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.553
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  62.00   1.00    7.50    --  -11.90  55.00 165.00  103
  2  ω    -86.00  17.00   1.00    7.50    --  -11.90 -55.00  22.00  103
  3  ω     34.00 100.00   1.00    7.50    --   11.66-178.00  30.00   66
  4  ω    -20.00  30.00   1.00    7.50    --  -11.90 -99.00-180.00   50
  5  ω    -22.00   3.00   1.00    7.50    --   11.66  77.00-150.00   25
  6  ω   -102.00 -35.00   1.00    7.50    --  -11.90-178.00 -60.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374707000
_diffrn_orient_matrix_UB_12      0.0504169000
_diffrn_orient_matrix_UB_13      -0.0027454000
_diffrn_orient_matrix_UB_21      0.0411076000
_diffrn_orient_matrix_UB_22      -0.0314013000
_diffrn_orient_matrix_UB_23      0.0373747000
_diffrn_orient_matrix_UB_31      0.0644579000
_diffrn_orient_matrix_UB_32      -0.0046895000
_diffrn_orient_matrix_UB_33      -0.0416533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3952
_reflns_number_total             6524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.025
_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)+(0.0942P)²+0.8836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2223
_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:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B)
2.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37514(8) 0.51980(6) 0.72470(5) 0.0319(2) Uani 1 1 d . . . . .
O1 O 0.5957(3) 0.44063(19) 0.59661(17) 0.0449(6) Uani 1 1 d . . . . .
N1 N 0.7027(4) 0.9634(3) 0.3830(3) 0.0676(10) Uani 1 1 d . . . . .
N2 N 1.0519(4) 0.8679(3) 0.1581(2) 0.0689(10) Uani 1 1 d . . . . .
C1 C 0.6898(3) 0.5126(3) 0.5253(2) 0.0333(7) Uani 1 1 d . . . . .
C2 C 0.6834(3) 0.6351(3) 0.4976(2) 0.0312(7) Uani 1 1 d . . . . .
C3 C 0.8110(3) 0.6854(3) 0.3994(2) 0.0300(7) Uani 1 1 d . . . . .
C4 C 0.9020(3) 0.5926(3) 0.3747(2) 0.0327(7) Uani 1 1 d . . . . .
C5 C 0.8302(3) 0.4902(3) 0.4504(2) 0.0334(7) Uani 1 1 d . . . . .
C6 C 0.8914(4) 0.3888(3) 0.4495(2) 0.0409(8) Uani 1 1 d . . . . .
H6 H 0.8409 0.3206 0.5014 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0288(4) 0.3879(3) 0.3711(3) 0.0451(8) Uani 1 1 d . . . . .
H7 H 1.0739 0.3188 0.3694 0.054 Uiso 1 1 calc R U . . .
C8 C 1.0994(4) 0.4878(3) 0.2958(3) 0.0470(9) Uani 1 1 d . . . . .
H8 H 1.1928 0.4861 0.2424 0.056 Uiso 1 1 calc R U . . .
C9 C 1.0382(4) 0.5906(3) 0.2958(2) 0.0420(8) Uani 1 1 d . . . . .
H9 H 1.0882 0.6583 0.2429 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8426(4) 0.7964(3) 0.3388(2) 0.0380(8) Uani 1 1 d . . . . .
C11 C 0.7602(4) 0.8863(3) 0.3657(3) 0.0461(9) Uani 1 1 d . . . . .
C12 C 0.9613(4) 0.8336(3) 0.2392(3) 0.0468(9) Uani 1 1 d . . . . .
C13 C 0.5851(3) 0.6921(3) 0.5558(2) 0.0318(7) Uani 1 1 d . . . . .
H13 H 0.6031 0.7714 0.5258 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4618(3) 0.6562(3) 0.6519(2) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.3928(3) 0.7331(3) 0.7011(2) 0.0321(7) Uani 1 1 d . . . . .
H15 H 0.4229 0.8112 0.6736 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2753(3) 0.6829(2) 0.7949(2) 0.0304(7) Uani 1 1 d . . . . .
C17 C 0.2500(3) 0.5695(3) 0.8145(2) 0.0304(7) Uani 1 1 d . . . . .
C18 C 0.1222(3) 0.5206(2) 0.9099(2) 0.0292(6) Uani 1 1 d . . . . .
C19 C 0.0750(3) 0.6078(3) 0.9521(2) 0.0298(6) Uani 1 1 d . . . . .
C20 C 0.1747(3) 0.7181(2) 0.8847(2) 0.0296(6) Uani 1 1 d . . . . .
C21 C -0.0487(3) 0.5873(2) 1.0430(2) 0.0295(6) Uani 1 1 d . . . . .
H21 H -0.0823 0.6448 1.0725 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2837(3) 0.7507(3) 0.9444(2) 0.0352(7) Uani 1 1 d . . . . .
H22A H 0.3481 0.8204 0.8965 0.042 Uiso 1 1 calc R U . . .
H22B H 0.2139 0.7684 1.0051 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3984(4) 0.6635(3) 0.9857(3) 0.0426(8) Uani 1 1 d . . . . .
H23A H 0.4542 0.6342 0.9288 0.051 Uiso 1 1 calc R U . . .
H23B H 0.3354 0.5998 1.0449 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5242(4) 0.7102(4) 1.0238(3) 0.0608(11) Uani 1 1 d . . . . .
H24A H 0.6014 0.6517 1.0409 0.073 Uiso 1 1 calc R U . . .
H24B H 0.5845 0.7751 0.9646 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4612(5) 0.7468(4) 1.1173(4) 0.0708(12) Uani 1 1 d . . . . .
H25A H 0.4066 0.6809 1.1778 0.085 Uiso 1 1 calc R U . . .
H25B H 0.3794 0.8021 1.1018 0.085 Uiso 1 1 calc R U . . .
C26 C 0.5858(6) 0.7989(4) 1.1504(5) 0.0947(18) Uani 1 1 d . . . . .
H26A H 0.5439 0.7871 1.2267 0.114 Uiso 1 1 calc R U . . .
H26B H 0.6829 0.7555 1.1423 0.114 Uiso 1 1 calc R U . . .
C27 C 0.6354(9) 0.9142(6) 1.0989(7) 0.156(3) Uani 1 1 d . . . . .
H27A H 0.7156 0.9343 1.1295 0.235 Uiso 1 1 calc R U . . .
H27B H 0.5425 0.9598 1.1082 0.235 Uiso 1 1 calc R U . . .
H27C H 0.6824 0.9280 1.0234 0.235 Uiso 1 1 calc R U . . .
C28 C 0.0696(3) 0.8165(3) 0.8492(2) 0.0335(7) Uani 1 1 d . . . . .
H28A H -0.0009 0.8282 0.9130 0.040 Uiso 1 1 calc R U . . .
H28B H 0.1405 0.8854 0.8094 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0343(4) 0.8023(3) 0.7814(3) 0.0414(8) Uani 1 1 d . . . . .
H29A H 0.0353 0.7892 0.7181 0.050 Uiso 1 1 calc R U . . .
H29B H -0.1080 0.7348 0.8216 0.050 Uiso 1 1 calc R U . . .
C30 C -0.1319(4) 0.9017(3) 0.7464(3) 0.0496(9) Uani 1 1 d . . . . .
H30A H -0.0586 0.9699 0.7104 0.059 Uiso 1 1 calc R U . . .
H30B H -0.2063 0.9117 0.8097 0.059 Uiso 1 1 calc R U . . .
C31 C -0.2291(5) 0.8917(3) 0.6723(4) 0.0694(13) Uani 1 1 d . . . . .
H31A H -0.1534 0.8857 0.6077 0.083 Uiso 1 1 calc R U . . .
H31B H -0.2966 0.8206 0.7070 0.083 Uiso 1 1 calc R U . . .
C32 C -0.3345(6) 0.9841(4) 0.6403(4) 0.0834(15) Uani 1 1 d . . . . .
H32A H -0.4136 0.9885 0.7044 0.100 Uiso 1 1 calc R U . . .
H32B H -0.3948 0.9659 0.5956 0.100 Uiso 1 1 calc R U . . .
C33 C -0.2487(7) 1.0957(4) 0.5816(5) 0.123(3) Uani 1 1 d . . . . .
H33A H -0.3264 1.1522 0.5635 0.185 Uiso 1 1 calc R U . . .
H33B H -0.1723 1.0931 0.5167 0.185 Uiso 1 1 calc R U . . .
H33C H -0.1906 1.1156 0.6257 0.185 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.758(3) . ?
S1 C17 1.704(3) . ?
O1 C1 1.227(3) . ?
N1 C11 1.148(4) . ?
N2 C12 1.147(4) . ?
C1 C2 1.470(4) . ?
C1 C5 1.468(4) . ?
C2 C3 1.475(4) . ?
C2 C13 1.373(4) . ?
C3 C4 1.476(4) . ?
C3 C10 1.370(4) . ?
C4 C5 1.407(4) . ?
C4 C9 1.392(4) . ?
C5 C6 1.373(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(5) . ?
C10 C12 1.434(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.422(4) . ?
C14 C15 1.401(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 C17 1.380(4) . ?
C16 C20 1.515(4) . ?
C17 C18 1.451(4) . ?
C18 C19 1.414(4) . ?
C18 C21 1.393(4) 2_567 ?
C19 C20 1.536(4) . ?
C19 C21 1.382(4) . ?
C20 C22 1.550(4) . ?
C20 C28 1.539(4) . ?
C21 C18 1.393(4) 2_567 ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.534(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.490(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.417(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.505(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.479(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.483(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C17 S1 C14 90.15(14) . . ?
O1 C1 C2 127.3(3) . . ?
O1 C1 C5 125.3(3) . . ?
C5 C1 C2 107.4(2) . . ?
C1 C2 C3 106.9(2) . . ?
C13 C2 C1 126.6(3) . . ?
C13 C2 C3 126.4(3) . . ?
C2 C3 C4 107.3(3) . . ?
C10 C3 C2 128.2(3) . . ?
C10 C3 C4 124.5(2) . . ?
C5 C4 C3 108.7(2) . . ?
C9 C4 C3 132.5(3) . . ?
C9 C4 C5 118.8(3) . . ?
C4 C5 C1 109.3(3) . . ?
C6 C5 C1 128.6(3) . . ?
C6 C5 C4 122.1(3) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 H9 120.7 . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C3 C10 C11 124.3(3) . . ?
C3 C10 C12 122.7(3) . . ?
C11 C10 C12 113.0(3) . . ?
N1 C11 C10 175.4(3) . . ?
N2 C12 C10 176.6(4) . . ?
C2 C13 H13 113.5 . . ?
C2 C13 C14 132.9(3) . . ?
C14 C13 H13 113.5 . . ?
C13 C14 S1 128.3(2) . . ?
C15 C14 S1 111.0(2) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 C14 112.8(3) . . ?
C16 C15 H15 123.6 . . ?
C15 C16 C20 136.8(3) . . ?
C17 C16 C15 111.9(3) . . ?
C17 C16 C20 111.1(2) . . ?
C16 C17 S1 114.1(2) . . ?
C16 C17 C18 110.7(3) . . ?
C18 C17 S1 135.2(2) . . ?
C19 C18 C17 106.2(3) . . ?
C21 C18 C17 131.4(3) 2_567 . ?
C21 C18 C19 122.4(2) 2_567 . ?
C18 C19 C20 111.8(2) . . ?
C21 C19 C18 119.9(3) . . ?
C21 C19 C20 128.4(3) . . ?
C16 C20 C19 99.9(2) . . ?
C16 C20 C22 110.3(2) . . ?
C16 C20 C28 113.8(2) . . ?
C19 C20 C22 111.6(2) . . ?
C19 C20 C28 112.5(2) . . ?
C28 C20 C22 108.7(2) . . ?
C18 C21 H21 121.1 2_567 . ?
C19 C21 C18 117.7(3) . 2_567 ?
C19 C21 H21 121.1 . . ?
C20 C22 H22A 108.1 . . ?
C20 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C20 116.6(3) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.2(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 116.0(3) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C24 C25 C26 115.5(4) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 107.4 . . ?
C25 C26 H26B 107.4 . . ?
H26A C26 H26B 106.9 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26A 107.4 . . ?
C27 C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 108.4 . . ?
C20 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C20 115.4(3) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.6(3) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C29 C30 C31 114.2(3) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 C30 116.5(4) . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C31 C32 C33 114.4(4) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C14 C15 C16 0.6(3) . . . . ?
S1 C17 C18 C19 175.5(3) . . . . ?
S1 C17 C18 C21 -5.9(5) . . . 2_567 ?
O1 C1 C2 C3 -173.6(3) . . . . ?
O1 C1 C2 C13 10.5(5) . . . . ?
O1 C1 C5 C4 175.2(3) . . . . ?
O1 C1 C5 C6 -5.8(5) . . . . ?
C1 C2 C3 C4 -5.1(3) . . . . ?
C1 C2 C3 C10 174.0(3) . . . . ?
C1 C2 C13 C14 -2.9(5) . . . . ?
C1 C5 C6 C7 -178.9(3) . . . . ?
C2 C1 C5 C4 -4.1(3) . . . . ?
C2 C1 C5 C6 174.9(3) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C2 C3 C4 C9 -176.1(3) . . . . ?
C2 C3 C10 C11 4.5(5) . . . . ?
C2 C3 C10 C12 -173.9(3) . . . . ?
C2 C13 C14 S1 -8.0(5) . . . . ?
C2 C13 C14 C15 172.0(3) . . . . ?
C3 C2 C13 C14 -178.0(3) . . . . ?
C3 C4 C5 C1 0.9(3) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C9 C8 177.7(3) . . . . ?
C4 C3 C10 C11 -176.5(3) . . . . ?
C4 C3 C10 C12 5.1(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C1 C2 C3 5.7(3) . . . . ?
C5 C1 C2 C13 -170.2(3) . . . . ?
C5 C4 C9 C8 -1.0(4) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C9 C4 C5 C1 179.9(3) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C10 C3 C4 C5 -176.5(3) . . . . ?
C10 C3 C4 C9 4.7(5) . . . . ?
C13 C2 C3 C4 170.8(3) . . . . ?
C13 C2 C3 C10 -10.1(5) . . . . ?
C13 C14 C15 C16 -179.4(3) . . . . ?
C14 S1 C17 C16 -2.7(2) . . . . ?
C14 S1 C17 C18 178.6(3) . . . . ?
C14 C15 C16 C17 -2.6(4) . . . . ?
C14 C15 C16 C20 172.7(3) . . . . ?
C15 C16 C17 S1 3.6(3) . . . . ?
C15 C16 C17 C18 -177.4(2) . . . . ?
C15 C16 C20 C19 178.7(3) . . . . ?
C15 C16 C20 C22 -63.8(4) . . . . ?
C15 C16 C20 C28 58.6(4) . . . . ?
C16 C17 C18 C19 -3.1(3) . . . . ?
C16 C17 C18 C21 175.4(3) . . . 2_567 ?
C16 C20 C22 C23 -54.3(3) . . . . ?
C16 C20 C28 C29 51.7(3) . . . . ?
C17 S1 C14 C13 -178.8(3) . . . . ?
C17 S1 C14 C15 1.2(2) . . . . ?
C17 C16 C20 C19 -6.0(3) . . . . ?
C17 C16 C20 C22 111.5(3) . . . . ?
C17 C16 C20 C28 -126.1(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C21 178.6(3) . . . . ?
C18 C19 C20 C16 4.1(3) . . . . ?
C18 C19 C20 C22 -112.5(3) . . . . ?
C18 C19 C20 C28 125.1(3) . . . . ?
C18 C19 C21 C18 0.1(5) . . . 2_567 ?
C19 C20 C22 C23 55.7(3) . . . . ?
C19 C20 C28 C29 -61.0(3) . . . . ?
C20 C16 C17 S1 -172.94(19) . . . . ?
C20 C16 C17 C18 6.0(3) . . . . ?
C20 C19 C21 C18 179.6(3) . . . 2_567 ?
C20 C22 C23 C24 168.5(3) . . . . ?
C20 C28 C29 C30 -178.6(3) . . . . ?
C21 C18 C19 C20 -179.7(3) 2_567 . . . ?
C21 C18 C19 C21 -0.1(5) 2_567 . . . ?
C21 C19 C20 C16 -175.4(3) . . . . ?
C21 C19 C20 C22 68.0(4) . . . . ?
C21 C19 C20 C28 -54.4(4) . . . . ?
C22 C20 C28 C29 175.0(2) . . . . ?
C22 C23 C24 C25 64.9(4) . . . . ?
C23 C24 C25 C26 -176.7(4) . . . . ?
C24 C25 C26 C27 83.1(7) . . . . ?
C28 C20 C22 C23 -179.7(2) . . . . ?
C28 C29 C30 C31 176.3(3) . . . . ?
C29 C30 C31 C32 176.6(4) . . . . ?
C30 C31 C32 C33 61.3(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Kapton loop'
_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 1.748
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_PM1_m-4TICO
_database_code_depnum_ccdc_archive 'CCDC 2236094'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;


#2018ncs0773r1_1c
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H96 N4 O6 S4'
_chemical_formula_sum            'C98 H96 N4 O6 S4'
_chemical_formula_weight         1554.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C98 H82 N4 O6 S4'
_chemical_oxdiff_usercomment     'Sample #16:OPN017 (m-4TICO)'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7845(7)
_cell_length_b                   15.3726(13)
_cell_length_c                   16.7896(13)
_cell_angle_alpha                67.136(7)
_cell_angle_beta                 85.678(7)
_cell_angle_gamma                79.630(7)
_cell_volume                     2055.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9480
_cell_measurement_theta_min      2.3280
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48365
_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            'dark yellow'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'cut blade'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  22.00   0.50   45.00    --  -12.50 -60.00 -30.00  246
  2  ω   -101.00  22.00   0.50   45.00    --  -12.50 -60.00 120.00  246
  3  ω   -101.00  22.00   0.50   45.00    --  -12.50 -60.00-150.00  246
  4  ω   -101.00  22.00   0.50   45.00    --  -12.50 -60.00  30.00  246
  5  ω   -101.00  76.00   0.50   45.00    --  -12.50 -19.00 120.00  354
  6  ω    -59.00  55.00   0.50   45.00    --  -12.50  38.00-150.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389201000
_diffrn_orient_matrix_UB_12      -0.0003980000
_diffrn_orient_matrix_UB_13      0.0356822000
_diffrn_orient_matrix_UB_21      0.0490012000
_diffrn_orient_matrix_UB_22      -0.0429561000
_diffrn_orient_matrix_UB_23      0.0023142000
_diffrn_orient_matrix_UB_31      0.0531258000
_diffrn_orient_matrix_UB_32      0.0270452000
_diffrn_orient_matrix_UB_33      -0.0286984000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5510
_reflns_number_total             9415
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     1635
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.971
_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)+(0.1226P)²+2.8664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2711
_refine_special_details          
'There is disorder of the alkyl chains for which various restraints (SADI, SIMU and RIGU) have been used, along with some constraints (AFIX, EADP) on a disordered benzene ring'
_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. Restrained distances
 O3B-C40B \\sim O3-C38 \\sim O2-C24
 with sigma of 0.02
 O2-C28 \\sim O3-C42 \\sim O3B-C42B
 with sigma of 0.02
 C29-C28 \\sim C30-C29 \\sim C31-C30 \\sim C32-C31 \\sim C33-C32 \\sim C33-C34
\\sim C42-C43 \\sim C44-C43
 \\sim C44-C45 \\sim C46-C45 \\sim C46-C47 \\sim C48-C47 \\sim C42B-C43B \\sim
C44B-C43B \\sim C44B-C45B ~
 C46B-C45B \\sim C47B-C46B \\sim C47B-C48B
 with sigma of 0.02
 C49B-C48B \\sim C34-C35 \\sim C48-C49
 with sigma of 0.02
 C20-C36B \\sim C20-C36 \\sim C22-C20
 with sigma of 0.02
 O2-C28A \\sim O2-C28
 with sigma of 0.02
 C29A-C28A \\sim C29-C28 \\sim C30-C29 \\sim C30A-C29A \\sim C31A-C30A \\sim
C31-C30 \\sim C32-C31 ~
 C32A-C31A \\sim C33A-C32A \\sim C33-C32 \\sim C34A-C33A \\sim C34-C33
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C38) = Uanis(C38B)
Uanis(C39B) = Uanis(C39)
Uanis(C40B) = Uanis(C40)
Uanis(C41B) = Uanis(C41)
Uanis(C36B) = Uanis(C36)
Uanis(C37) = Uanis(C37B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3B)=Sof(C36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42C)=Sof(H42D)=
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=
 Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=Sof(H47C)=
 Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(O3)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,H44D), C45B(H45C,H45D), C46B(H46C,
 H46D), C47B(H47C,H47D), C48B(H48C,H48D), C28A(H28C,H28D), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,
 H34D)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C23(H23), C25(H25),
 C26(H26), C27(H27), C37(H37), C39(H39), C40(H40), C41(H41), C37B(H37B),
 C38B(H38B), C39B(H39B), C41B(H41B)
6.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41), C36B(C37B,C38B,C39B,C40B,C41B)
6.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C49(H49A,H49B,H49C), C49B(H49D,H49E,H49F), C35A(H35D,
 H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54093(13) 0.75070(8) 0.81755(6) 0.0357(3) Uani 1 1 d . U . . .
S2 S 0.39835(12) 0.99416(7) 0.61919(6) 0.0333(3) Uani 1 1 d . U . . .
O1 O 0.4800(4) 0.6580(2) 0.99227(18) 0.0481(8) Uani 1 1 d . U . . .
O2 O 1.0894(3) 0.9193(2) 0.36024(17) 0.0402(7) Uani 1 1 d D U . . .
N1 N 1.0322(7) 0.3931(4) 0.9012(3) 0.0835(18) Uani 1 1 d . U . . .
N2 N 1.0275(6) 0.2365(3) 1.1691(3) 0.0642(13) Uani 1 1 d . U . . .
C1 C 0.5739(5) 0.5865(3) 1.0275(3) 0.0409(10) Uani 1 1 d . U . . .
C2 C 0.6981(5) 0.5387(3) 0.9860(3) 0.0387(10) Uani 1 1 d . U . . .
C3 C 0.7754(5) 0.4516(3) 1.0546(2) 0.0404(10) Uani 1 1 d . U . . .
C4 C 0.7016(5) 0.4495(3) 1.1378(3) 0.0420(10) Uani 1 1 d . U . . .
C5 C 0.5832(5) 0.5269(3) 1.1224(2) 0.0410(10) Uani 1 1 d . U . . .
C6 C 0.4912(6) 0.5426(4) 1.1872(3) 0.0495(12) Uani 1 1 d . U . . .
H6 H 0.410677 0.596213 1.175130 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5217(6) 0.4759(4) 1.2720(3) 0.0530(12) Uani 1 1 d . U . . .
H7 H 0.459195 0.482982 1.318459 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6409(7) 0.4007(4) 1.2879(3) 0.0571(13) Uani 1 1 d . U . . .
H8 H 0.662117 0.358153 1.346041 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7321(6) 0.3844(4) 1.2225(3) 0.0484(12) Uani 1 1 d . U . . .
H9 H 0.812500 0.330672 1.234862 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8945(6) 0.3858(3) 1.0450(3) 0.0453(11) Uani 1 1 d . U . . .
C11 C 0.9671(7) 0.3903(4) 0.9642(3) 0.0588(14) Uani 1 1 d . U . . .
C12 C 0.9655(6) 0.3020(3) 1.1162(3) 0.0505(12) Uani 1 1 d . U . . .
C13 C 0.7322(5) 0.5683(3) 0.9004(2) 0.0382(10) Uani 1 1 d . U . . .
H13 H 0.810008 0.524187 0.887271 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6789(5) 0.6495(3) 0.8260(2) 0.0354(9) Uani 1 1 d . U . . .
C15 C 0.7451(5) 0.6578(3) 0.7452(2) 0.0348(9) Uani 1 1 d . U . . .
H15 H 0.820952 0.609817 0.736396 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6880(5) 0.7433(3) 0.6797(2) 0.0333(9) Uani 1 1 d . U . . .
C17 C 0.5760(5) 0.8004(3) 0.7093(2) 0.0349(9) Uani 1 1 d . U . . .
C18 C 0.5229(5) 0.8872(3) 0.6364(2) 0.0338(9) Uani 1 1 d . U . . .
C19 C 0.5982(5) 0.8807(3) 0.5628(2) 0.0324(9) Uani 1 1 d . U . . .
C20 C 0.7136(5) 0.7899(3) 0.5823(2) 0.0331(9) Uani 1 1 d D U . . .
C21 C 0.5545(4) 0.9658(3) 0.4903(2) 0.0310(9) Uani 1 1 d . U . . .
C22 C 0.8744(5) 0.8200(3) 0.5580(2) 0.0335(9) Uani 1 1 d D U . . .
C23 C 0.9219(5) 0.8494(3) 0.4725(2) 0.0340(9) Uani 1 1 d . U . . .
H23 H 0.861451 0.843081 0.431000 0.041 Uiso 1 1 calc R U . . .
C24 C 1.0579(5) 0.8883(3) 0.4466(2) 0.0349(9) Uani 1 1 d D U . . .
C25 C 1.1485(5) 0.8949(3) 0.5078(3) 0.0408(10) Uani 1 1 d . U . . .
H25 H 1.242581 0.919711 0.491392 0.049 Uiso 1 1 calc R U . . .
C26 C 1.0991(5) 0.8644(3) 0.5936(3) 0.0412(10) Uani 1 1 d . U . . .
H26 H 1.160299 0.869236 0.635599 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9649(5) 0.8279(3) 0.6190(2) 0.0364(10) Uani 1 1 d . U . . .
H27 H 0.933209 0.807924 0.677833 0.044 Uiso 1 1 calc R U . . .
C28 C 1.2360(13) 0.9533(13) 0.3353(6) 0.038(2) Uani 0.746(5) 1 d D U P A 1
H28A H 1.323070 0.899885 0.358160 0.046 Uiso 0.746(5) 1 calc R U P A 1
H28B H 1.244118 1.002879 0.357907 0.046 Uiso 0.746(5) 1 calc R U P A 1
C29 C 1.2392(15) 0.9950(8) 0.2368(6) 0.0334(17) Uani 0.746(5) 1 d D U P A 1
H29A H 1.154201 1.050195 0.215776 0.040 Uiso 0.746(5) 1 calc R U P A 1
H29B H 1.338001 1.019280 0.216994 0.040 Uiso 0.746(5) 1 calc R U P A 1
C30 C 1.2228(14) 0.9244(6) 0.1965(5) 0.0346(18) Uani 0.746(5) 1 d D U P A 1
H30A H 1.118243 0.906633 0.209902 0.042 Uiso 0.746(5) 1 calc R U P A 1
H30B H 1.299195 0.865635 0.223085 0.042 Uiso 0.746(5) 1 calc R U P A 1
C31 C 1.2466(9) 0.9634(5) 0.0985(4) 0.0350(15) Uani 0.746(5) 1 d D U P A 1
H31A H 1.180218 1.026661 0.072872 0.042 Uiso 0.746(5) 1 calc R U P A 1
H31B H 1.355583 0.973119 0.085679 0.042 Uiso 0.746(5) 1 calc R U P A 1
C32 C 1.2103(7) 0.8989(4) 0.0548(3) 0.0338(13) Uani 0.746(5) 1 d D U P A 1
H32A H 1.276550 0.835532 0.080119 0.041 Uiso 0.746(5) 1 calc R U P A 1
H32B H 1.101143 0.889401 0.066972 0.041 Uiso 0.746(5) 1 calc R U P A 1
C33 C 1.2357(7) 0.9395(4) -0.0422(3) 0.0364(13) Uani 0.746(5) 1 d D U P A 1
H33A H 1.345424 0.947709 -0.054014 0.044 Uiso 0.746(5) 1 calc R U P A 1
H33B H 1.171437 1.003593 -0.067005 0.044 Uiso 0.746(5) 1 calc R U P A 1
C34 C 1.1971(7) 0.8781(4) -0.0876(3) 0.0346(13) Uani 0.746(5) 1 d D U P A 1
H34A H 1.087810 0.868926 -0.075557 0.042 Uiso 0.746(5) 1 calc R U P A 1
H34B H 1.262973 0.814370 -0.064238 0.042 Uiso 0.746(5) 1 calc R U P A 1
C35 C 1.2219(13) 0.9231(8) -0.1851(5) 0.040(2) Uani 0.746(5) 1 d D U P A 1
H35A H 1.193645 0.882101 -0.212126 0.060 Uiso 0.746(5) 1 calc R U P A 1
H35B H 1.330935 0.929924 -0.197419 0.060 Uiso 0.746(5) 1 calc R U P A 1
H35C H 1.157016 0.986322 -0.208514 0.060 Uiso 0.746(5) 1 calc R U P A 1
O3 O 0.3576(5) 0.6982(3) 0.4360(3) 0.0423(11) Uani 0.746(5) 1 d D U P A 1
C36 C 0.6847(10) 0.7217(5) 0.5400(5) 0.0313(11) Uani 0.746(5) 1 d DG U P A 1
C37 C 0.5397(9) 0.7350(4) 0.5050(4) 0.0312(13) Uani 0.746(5) 1 d G U P A 1
H37 H 0.461907 0.785856 0.506780 0.037 Uiso 0.746(5) 1 calc R U P A 1
C38 C 0.5087(7) 0.6738(6) 0.4676(5) 0.0378(14) Uani 0.746(5) 1 d DG U P A 1
C39 C 0.6226(9) 0.5993(5) 0.4651(5) 0.0424(14) Uani 0.746(5) 1 d G U P A 1
H39 H 0.601401 0.557511 0.439461 0.051 Uiso 0.746(5) 1 calc R U P A 1
C40 C 0.7675(7) 0.5860(4) 0.5000(5) 0.0444(17) Uani 0.746(5) 1 d G U P A 1
H40 H 0.845367 0.535156 0.498254 0.053 Uiso 0.746(5) 1 calc R U P A 1
C41 C 0.7986(6) 0.6472(6) 0.5374(4) 0.0375(16) Uani 0.746(5) 1 d G U P A 1
H41 H 0.897606 0.638151 0.561310 0.045 Uiso 0.746(5) 1 calc R U P A 1
C42 C 0.3225(6) 0.6552(4) 0.3784(3) 0.0352(13) Uani 0.746(5) 1 d D U P A 1
H42A H 0.348789 0.584629 0.405901 0.042 Uiso 0.746(5) 1 calc R U P A 1
H42B H 0.383351 0.677477 0.324242 0.042 Uiso 0.746(5) 1 calc R U P A 1
C43 C 0.1525(6) 0.6845(4) 0.3593(3) 0.0375(14) Uani 0.746(5) 1 d D U P A 1
H43A H 0.125752 0.755026 0.339602 0.045 Uiso 0.746(5) 1 calc R U P A 1
H43B H 0.093562 0.656104 0.413120 0.045 Uiso 0.746(5) 1 calc R U P A 1
C44 C 0.1039(7) 0.6536(5) 0.2907(4) 0.0427(15) Uani 0.746(5) 1 d D U P A 1
H44A H 0.141020 0.584179 0.307440 0.051 Uiso 0.746(5) 1 calc R U P A 1
H44B H 0.154657 0.687489 0.235234 0.051 Uiso 0.746(5) 1 calc R U P A 1
C45 C -0.0707(7) 0.6736(5) 0.2771(4) 0.0423(18) Uani 0.746(5) 1 d D U P A 1
H45A H -0.093965 0.643990 0.237509 0.051 Uiso 0.746(5) 1 calc R U P A 1
H45B H -0.121201 0.642039 0.333291 0.051 Uiso 0.746(5) 1 calc R U P A 1
C46 C -0.1409(7) 0.7785(4) 0.2407(4) 0.0408(14) Uani 0.746(5) 1 d D U P A 1
H46A H -0.094746 0.809480 0.183049 0.049 Uiso 0.746(5) 1 calc R U P A 1
H46B H -0.113544 0.808946 0.278673 0.049 Uiso 0.746(5) 1 calc R U P A 1
C47 C -0.3170(8) 0.7966(8) 0.2319(6) 0.0469(18) Uani 0.746(5) 1 d D U P A 1
H47A H -0.362817 0.767959 0.290073 0.056 Uiso 0.746(5) 1 calc R U P A 1
H47B H -0.353538 0.866546 0.210231 0.056 Uiso 0.746(5) 1 calc R U P A 1
C48 C -0.3776(7) 0.7570(4) 0.1720(4) 0.0479(16) Uani 0.746(5) 1 d D U P A 1
H48A H -0.338308 0.687486 0.192315 0.057 Uiso 0.746(5) 1 calc R U P A 1
H48B H -0.491956 0.765531 0.176290 0.057 Uiso 0.746(5) 1 calc R U P A 1
C49 C -0.3327(11) 0.8031(7) 0.0800(5) 0.055(2) Uani 0.746(5) 1 d D U P A 1
H49A H -0.370069 0.771648 0.046183 0.083 Uiso 0.746(5) 1 calc R U P A 1
H49B H -0.219720 0.796912 0.075193 0.083 Uiso 0.746(5) 1 calc R U P A 1
H49C H -0.378643 0.870965 0.057743 0.083 Uiso 0.746(5) 1 calc R U P A 1
O3B O 0.817(2) 0.4876(10) 0.5434(10) 0.081(4) Uani 0.254(5) 1 d D U P A 2
C36B C 0.667(3) 0.7274(16) 0.5368(15) 0.0313(11) Uani 0.254(5) 1 d DG U P A 2
C37B C 0.534(3) 0.7509(13) 0.4877(15) 0.0312(13) Uani 0.254(5) 1 d G U P A 2
H37B H 0.467848 0.810186 0.477328 0.037 Uiso 0.254(5) 1 calc R U P A 2
C38B C 0.499(3) 0.6878(19) 0.4536(17) 0.0378(14) Uani 0.254(5) 1 d G U P A 2
H38B H 0.408565 0.703845 0.419985 0.045 Uiso 0.254(5) 1 calc R U P A 2
C39B C 0.597(3) 0.6011(17) 0.4687(18) 0.0424(14) Uani 0.254(5) 1 d G U P A 2
H39B H 0.572615 0.557921 0.445437 0.051 Uiso 0.254(5) 1 calc R U P A 2
C40B C 0.729(2) 0.5776(12) 0.5179(16) 0.0444(17) Uani 0.254(5) 1 d DG U P A 2
C41B C 0.765(2) 0.6407(18) 0.5520(14) 0.0375(16) Uani 0.254(5) 1 d G U P A 2
H41B H 0.855235 0.624677 0.585576 0.045 Uiso 0.254(5) 1 calc R U P A 2
C42B C 0.927(3) 0.4588(14) 0.6099(14) 0.076(6) Uani 0.254(5) 1 d D U P A 2
H42C H 0.877560 0.468837 0.661359 0.091 Uiso 0.254(5) 1 calc R U P A 2
H42D H 1.012520 0.496073 0.590152 0.091 Uiso 0.254(5) 1 calc R U P A 2
C43B C 0.986(3) 0.3540(14) 0.6313(18) 0.090(7) Uani 0.254(5) 1 d D U P A 2
H43C H 1.026412 0.342770 0.578870 0.108 Uiso 0.254(5) 1 calc R U P A 2
H43D H 0.902420 0.315511 0.656698 0.108 Uiso 0.254(5) 1 calc R U P A 2
C44B C 1.114(3) 0.328(2) 0.6960(19) 0.093(9) Uani 0.254(5) 1 d D U P A 2
H44C H 1.067415 0.334292 0.749742 0.112 Uiso 0.254(5) 1 calc R U P A 2
H44D H 1.185558 0.375230 0.672474 0.112 Uiso 0.254(5) 1 calc R U P A 2
C45B C 1.205(4) 0.228(2) 0.718(2) 0.094(8) Uani 0.254(5) 1 d D U P A 2
H45C H 1.135453 0.180687 0.745768 0.112 Uiso 0.254(5) 1 calc R U P A 2
H45D H 1.248257 0.220761 0.664969 0.112 Uiso 0.254(5) 1 calc R U P A 2
C46B C 1.335(5) 0.211(5) 0.780(2) 0.119(12) Uani 0.254(5) 1 d D U P A 2
H46C H 1.400481 0.261964 0.756849 0.143 Uiso 0.254(5) 1 calc R U P A 2
H46D H 1.401171 0.148112 0.791432 0.143 Uiso 0.254(5) 1 calc R U P A 2
C47B C 1.246(5) 0.214(3) 0.8605(19) 0.148(12) Uani 0.254(5) 1 d D U P A 2
H47C H 1.202088 0.281536 0.850770 0.178 Uiso 0.254(5) 1 calc R U P A 2
H47D H 1.159333 0.178182 0.870570 0.178 Uiso 0.254(5) 1 calc R U P A 2
C48B C 1.347(6) 0.173(4) 0.9397(19) 0.138(15) Uani 0.254(5) 1 d D U P A 2
H48C H 1.373401 0.102539 0.955172 0.166 Uiso 0.254(5) 1 calc R U P A 2
H48D H 1.445156 0.198721 0.924042 0.166 Uiso 0.254(5) 1 calc R U P A 2
C49B C 1.282(5) 0.189(2) 1.0188(16) 0.115(12) Uani 0.254(5) 1 d D U P A 2
H49D H 1.229482 0.255866 1.001921 0.172 Uiso 0.254(5) 1 calc R U P A 2
H49E H 1.365770 0.177284 1.058865 0.172 Uiso 0.254(5) 1 calc R U P A 2
H49F H 1.207320 0.146120 1.047095 0.172 Uiso 0.254(5) 1 calc R U P A 2
C28A C 1.225(4) 0.960(4) 0.320(2) 0.040(6) Uani 0.254(5) 1 d D U P A 2
H28C H 1.319351 0.915687 0.347678 0.048 Uiso 0.254(5) 1 calc R U P A 2
H28D H 1.223577 1.020935 0.327970 0.048 Uiso 0.254(5) 1 calc R U P A 2
C29A C 1.228(6) 0.979(3) 0.224(2) 0.057(7) Uani 0.254(5) 1 d D U P A 2
H29C H 1.137551 1.028474 0.197038 0.068 Uiso 0.254(5) 1 calc R U P A 2
H29D H 1.322049 1.007082 0.198622 0.068 Uiso 0.254(5) 1 calc R U P A 2
C30A C 1.226(7) 0.894(2) 0.2001(19) 0.063(7) Uani 0.254(5) 1 d D U P A 2
H30C H 1.128824 0.868597 0.221241 0.076 Uiso 0.254(5) 1 calc R U P A 2
H30D H 1.313721 0.843479 0.228237 0.076 Uiso 0.254(5) 1 calc R U P A 2
C31A C 1.238(5) 0.923(2) 0.1026(18) 0.075(7) Uani 0.254(5) 1 d D U P A 2
H31C H 1.342639 0.939511 0.083312 0.090 Uiso 0.254(5) 1 calc R U P A 2
H31D H 1.161735 0.981774 0.074570 0.090 Uiso 0.254(5) 1 calc R U P A 2
C32A C 1.210(4) 0.845(2) 0.0730(16) 0.095(7) Uani 0.254(5) 1 d D U P A 2
H32C H 1.267955 0.783243 0.112077 0.113 Uiso 0.254(5) 1 calc R U P A 2
H32D H 1.098974 0.840239 0.080398 0.113 Uiso 0.254(5) 1 calc R U P A 2
C33A C 1.256(4) 0.857(2) -0.0190(14) 0.109(7) Uani 0.254(5) 1 d D U P A 2
H33C H 1.365494 0.866405 -0.027203 0.130 Uiso 0.254(5) 1 calc R U P A 2
H33D H 1.250415 0.796562 -0.025385 0.130 Uiso 0.254(5) 1 calc R U P A 2
C34A C 1.166(4) 0.936(2) -0.0907(18) 0.106(9) Uani 0.254(5) 1 d D U P A 2
H34C H 1.157191 0.996628 -0.081212 0.127 Uiso 0.254(5) 1 calc R U P A 2
H34D H 1.059644 0.922425 -0.090147 0.127 Uiso 0.254(5) 1 calc R U P A 2
C35A C 1.239(6) 0.949(3) -0.178(2) 0.094(14) Uani 0.254(5) 1 d D U P A 2
H35D H 1.206176 1.014807 -0.218515 0.141 Uiso 0.254(5) 1 calc R U P A 2
H35E H 1.207212 0.904194 -0.199028 0.141 Uiso 0.254(5) 1 calc R U P A 2
H35F H 1.352106 0.936648 -0.172218 0.141 Uiso 0.254(5) 1 calc R U P A 2


_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 C14 1.756(5) . ?
S1 C17 1.704(4) . ?
S2 C18 1.736(5) . ?
S2 C21 1.739(4) 2_676 ?
O1 C1 1.217(5) . ?
O2 C24 1.362(5) . ?
O2 C28 1.448(8) . ?
O2 C28A 1.445(15) . ?
N1 C11 1.153(7) . ?
N2 C12 1.131(6) . ?
C1 C2 1.486(7) . ?
C1 C5 1.498(5) . ?
C2 C3 1.474(6) . ?
C2 C13 1.357(6) . ?
C3 C4 1.486(6) . ?
C3 C10 1.365(7) . ?
C4 C5 1.385(7) . ?
C4 C9 1.397(5) . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.438(7) . ?
C10 C12 1.450(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(5) . ?
C14 C15 1.403(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 C17 1.393(6) . ?
C16 C20 1.526(5) . ?
C17 C18 1.445(5) . ?
C18 C19 1.387(6) . ?
C19 C20 1.506(6) . ?
C19 C21 1.412(5) . ?
C20 C22 1.542(5) . ?
C20 C36 1.541(6) . ?
C20 C36B 1.560(13) . ?
C21 C21 1.411(9) 2_676 ?
C22 C23 1.383(5) . ?
C22 C27 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(6) . ?
C24 C25 1.391(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.523(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.526(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3 C38 1.399(6) . ?
O3 C42 1.443(6) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.502(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.526(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.529(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.529(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.485(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O3B C40B 1.376(16) . ?
O3B C42B 1.412(15) . ?
C36B C37B 1.3900 . ?
C36B C41B 1.3900 . ?
C37B H37B 0.9500 . ?
C37B C38B 1.3900 . ?
C38B H38B 0.9500 . ?
C38B C39B 1.3900 . ?
C39B H39B 0.9500 . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.507(14) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.513(15) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.516(14) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.516(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.525(15) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.509(15) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.504(18) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.517(14) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.512(14) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.521(14) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.535(14) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.512(14) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.487(14) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.508(17) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
C17 S1 C14 90.3(2) . . ?
C18 S2 C21 89.85(19) . 2_676 ?
C24 O2 C28 114.9(5) . . ?
C24 O2 C28A 124.7(14) . . ?
O1 C1 C2 127.6(4) . . ?
O1 C1 C5 126.2(5) . . ?
C2 C1 C5 106.1(4) . . ?
C3 C2 C1 107.6(4) . . ?
C13 C2 C1 126.4(4) . . ?
C13 C2 C3 126.0(5) . . ?
C2 C3 C4 106.9(4) . . ?
C10 C3 C2 127.2(4) . . ?
C10 C3 C4 125.8(4) . . ?
C5 C4 C3 109.7(3) . . ?
C5 C4 C9 119.4(4) . . ?
C9 C4 C3 130.8(5) . . ?
C4 C5 C1 109.6(4) . . ?
C6 C5 C1 127.5(5) . . ?
C6 C5 C4 123.0(4) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.1(5) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.5(4) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.7(5) . . ?
C8 C9 H9 121.1 . . ?
C3 C10 C11 125.0(4) . . ?
C3 C10 C12 123.9(4) . . ?
C11 C10 C12 111.0(5) . . ?
N1 C11 C10 176.6(6) . . ?
N2 C12 C10 176.4(6) . . ?
C2 C13 H13 112.5 . . ?
C2 C13 C14 135.0(5) . . ?
C14 C13 H13 112.5 . . ?
C13 C14 S1 129.4(3) . . ?
C15 C14 S1 111.2(3) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 C14 112.7(4) . . ?
C16 C15 H15 123.6 . . ?
C15 C16 C17 112.3(4) . . ?
C15 C16 C20 136.0(4) . . ?
C17 C16 C20 111.7(3) . . ?
C16 C17 S1 113.5(3) . . ?
C16 C17 C18 108.2(4) . . ?
C18 C17 S1 138.3(4) . . ?
C17 C18 S2 137.1(3) . . ?
C19 C18 S2 114.7(3) . . ?
C19 C18 C17 108.2(4) . . ?
C18 C19 C20 112.5(3) . . ?
C18 C19 C21 110.3(4) . . ?
C21 C19 C20 136.9(4) . . ?
C16 C20 C22 113.3(3) . . ?
C16 C20 C36 109.0(4) . . ?
C16 C20 C36B 109.9(10) . . ?
C19 C20 C16 99.4(3) . . ?
C19 C20 C22 106.7(3) . . ?
C19 C20 C36 116.6(4) . . ?
C19 C20 C36B 110.6(11) . . ?
C22 C20 C36B 115.6(11) . . ?
C36 C20 C22 111.5(4) . . ?
C19 C21 S2 134.8(4) . 2_676 ?
C21 C21 S2 111.7(4) 2_676 2_676 ?
C21 C21 C19 113.5(4) 2_676 . ?
C23 C22 C20 119.1(3) . . ?
C23 C22 C27 119.5(4) . . ?
C27 C22 C20 120.9(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
O2 C24 C23 115.6(3) . . ?
O2 C24 C25 124.8(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 H28B 110.5 . . ?
O2 C28 C29 106.2(8) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.0(10) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.4(6) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.4(5) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 113.0(5) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.2(5) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 112.0(6) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 O3 C42 117.0(5) . . ?
C37 C36 C20 118.4(6) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C20 121.6(6) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 O3 111.9(6) . . ?
C39 C38 O3 128.1(6) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
O3 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
O3 C42 C43 107.6(4) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C42 C43 C44 112.8(5) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C43 C44 C45 113.5(5) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.8(6) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 113.8(6) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C46 115.1(7) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.0(6) . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40B O3B C42B 119.4(17) . . ?
C37B C36B C20 124.5(18) . . ?
C37B C36B C41B 120.0 . . ?
C41B C36B C20 115.4(18) . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
O3B C40B C39B 121(2) . . ?
O3B C40B C41B 118(2) . . ?
C41B C40B C39B 120.0 . . ?
C36B C41B H41B 120.0 . . ?
C40B C41B C36B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
O3B C42B H42C 110.4 . . ?
O3B C42B H42D 110.4 . . ?
O3B C42B C43B 106.5(18) . . ?
H42C C42B H42D 108.6 . . ?
C43B C42B H42C 110.4 . . ?
C43B C42B H42D 110.4 . . ?
C42B C43B H43C 110.8 . . ?
C42B C43B H43D 110.8 . . ?
C42B C43B C44B 105(2) . . ?
H43C C43B H43D 108.9 . . ?
C44B C43B H43C 110.8 . . ?
C44B C43B H43D 110.8 . . ?
C43B C44B H44C 108.7 . . ?
C43B C44B H44D 108.7 . . ?
C43B C44B C45B 114(3) . . ?
H44C C44B H44D 107.6 . . ?
C45B C44B H44C 108.7 . . ?
C45B C44B H44D 108.7 . . ?
C44B C45B H45C 109.6 . . ?
C44B C45B H45D 109.6 . . ?
H45C C45B H45D 108.1 . . ?
C46B C45B C44B 110(3) . . ?
C46B C45B H45C 109.6 . . ?
C46B C45B H45D 109.6 . . ?
C45B C46B H46C 111.4 . . ?
C45B C46B H46D 111.4 . . ?
C45B C46B C47B 102(3) . . ?
H46C C46B H46D 109.3 . . ?
C47B C46B H46C 111.4 . . ?
C47B C46B H46D 111.4 . . ?
C46B C47B H47C 109.1 . . ?
C46B C47B H47D 109.1 . . ?
H47C C47B H47D 107.9 . . ?
C48B C47B C46B 112(3) . . ?
C48B C47B H47C 109.1 . . ?
C48B C47B H47D 109.1 . . ?
C47B C48B H48C 108.0 . . ?
C47B C48B H48D 108.0 . . ?
H48C C48B H48D 107.3 . . ?
C49B C48B C47B 117(3) . . ?
C49B C48B H48C 108.0 . . ?
C49B C48B H48D 108.0 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
O2 C28A H28C 109.6 . . ?
O2 C28A H28D 109.6 . . ?
O2 C28A C29A 110(3) . . ?
H28C C28A H28D 108.2 . . ?
C29A C28A H28C 109.6 . . ?
C29A C28A H28D 109.6 . . ?
C28A C29A H29C 108.1 . . ?
C28A C29A H29D 108.1 . . ?
H29C C29A H29D 107.3 . . ?
C30A C29A C28A 117(3) . . ?
C30A C29A H29C 108.1 . . ?
C30A C29A H29D 108.1 . . ?
C29A C30A H30C 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A C31A 111(2) . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A H30C 109.5 . . ?
C31A C30A H30D 109.5 . . ?
C30A C31A H31C 109.0 . . ?
C30A C31A H31D 109.0 . . ?
C30A C31A C32A 113(2) . . ?
H31C C31A H31D 107.8 . . ?
C32A C31A H31C 109.0 . . ?
C32A C31A H31D 109.0 . . ?
C31A C32A H32C 108.1 . . ?
C31A C32A H32D 108.1 . . ?
H32C C32A H32D 107.3 . . ?
C33A C32A C31A 117(3) . . ?
C33A C32A H32C 108.1 . . ?
C33A C32A H32D 108.1 . . ?
C32A C33A H33C 107.7 . . ?
C32A C33A H33D 107.7 . . ?
H33C C33A H33D 107.1 . . ?
C34A C33A C32A 118(3) . . ?
C34A C33A H33C 107.7 . . ?
C34A C33A H33D 107.7 . . ?
C33A C34A H34C 109.2 . . ?
C33A C34A H34D 109.2 . . ?
C33A C34A C35A 112(3) . . ?
H34C C34A H34D 107.9 . . ?
C35A C34A H34C 109.2 . . ?
C35A C34A H34D 109.2 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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 C14 C15 C16 1.0(4) . . . . ?
S1 C17 C18 S2 4.3(7) . . . . ?
S1 C17 C18 C19 -178.0(4) . . . . ?
S2 C18 C19 C20 175.6(3) . . . . ?
S2 C18 C19 C21 0.6(4) . . . . ?
O1 C1 C2 C3 -176.5(4) . . . . ?
O1 C1 C2 C13 2.0(7) . . . . ?
O1 C1 C5 C4 178.0(4) . . . . ?
O1 C1 C5 C6 -1.8(7) . . . . ?
O2 C24 C25 C26 177.0(4) . . . . ?
O2 C28 C29 C30 -58.6(15) . . . . ?
O2 C28A C29A C30A -58(5) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C10 179.0(4) . . . . ?
C1 C2 C13 C14 5.2(8) . . . . ?
C1 C5 C6 C7 179.6(4) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
C2 C1 C5 C6 -179.9(4) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C9 -178.6(5) . . . . ?
C2 C3 C10 C11 0.0(8) . . . . ?
C2 C3 C10 C12 179.5(4) . . . . ?
C2 C13 C14 S1 1.6(8) . . . . ?
C2 C13 C14 C15 178.4(4) . . . . ?
C3 C2 C13 C14 -176.6(4) . . . . ?
C3 C4 C5 C1 -1.3(5) . . . . ?
C3 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C9 C8 -179.1(4) . . . . ?
C4 C3 C10 C11 -178.4(5) . . . . ?
C4 C3 C10 C12 1.1(7) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C1 C2 C3 1.6(4) . . . . ?
C5 C1 C2 C13 -179.9(4) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C7 C8 C9 C4 1.8(8) . . . . ?
C9 C4 C5 C1 179.5(4) . . . . ?
C9 C4 C5 C6 -0.8(7) . . . . ?
C10 C3 C4 C5 -179.1(4) . . . . ?
C10 C3 C4 C9 0.0(8) . . . . ?
C13 C2 C3 C4 179.1(4) . . . . ?
C13 C2 C3 C10 0.5(7) . . . . ?
C13 C14 C15 C16 -176.4(4) . . . . ?
C14 S1 C17 C16 0.0(3) . . . . ?
C14 S1 C17 C18 -179.8(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C14 C15 C16 C20 -179.0(4) . . . . ?
C15 C16 C17 S1 0.6(5) . . . . ?
C15 C16 C17 C18 -179.5(3) . . . . ?
C15 C16 C20 C19 177.5(5) . . . . ?
C15 C16 C20 C22 -69.6(6) . . . . ?
C15 C16 C20 C36 55.1(7) . . . . ?
C15 C16 C20 C36B 61.4(13) . . . . ?
C16 C17 C18 S2 -175.5(3) . . . . ?
C16 C17 C18 C19 2.3(4) . . . . ?
C16 C20 C22 C23 170.1(4) . . . . ?
C16 C20 C22 C27 -17.0(6) . . . . ?
C16 C20 C36 C37 96.1(5) . . . . ?
C16 C20 C36 C41 -82.8(5) . . . . ?
C16 C20 C36B C37B 106.7(16) . . . . ?
C16 C20 C36B C41B -70.0(14) . . . . ?
C17 S1 C14 C13 176.5(4) . . . . ?
C17 S1 C14 C15 -0.6(3) . . . . ?
C17 C16 C20 C19 -0.4(4) . . . . ?
C17 C16 C20 C22 112.4(4) . . . . ?
C17 C16 C20 C36 -122.9(5) . . . . ?
C17 C16 C20 C36B -116.5(12) . . . . ?
C17 C18 C19 C20 -2.7(4) . . . . ?
C17 C18 C19 C21 -177.7(3) . . . . ?
C18 C19 C20 C16 1.9(4) . . . . ?
C18 C19 C20 C22 -116.0(4) . . . . ?
C18 C19 C20 C36 118.7(5) . . . . ?
C18 C19 C20 C36B 117.4(11) . . . . ?
C18 C19 C21 S2 -179.8(3) . . . 2_676 ?
C18 C19 C21 C21 -1.0(6) . . . 2_676 ?
C19 C20 C22 C23 -81.5(5) . . . . ?
C19 C20 C22 C27 91.3(4) . . . . ?
C19 C20 C36 C37 -15.3(6) . . . . ?
C19 C20 C36 C41 165.8(3) . . . . ?
C19 C20 C36B C37B -2.1(19) . . . . ?
C19 C20 C36B C41B -178.8(9) . . . . ?
C20 C16 C17 S1 179.1(3) . . . . ?
C20 C16 C17 C18 -1.1(4) . . . . ?
C20 C19 C21 S2 7.0(7) . . . 2_676 ?
C20 C19 C21 C21 -174.2(4) . . . 2_676 ?
C20 C22 C23 C24 171.9(4) . . . . ?
C20 C22 C27 C26 -172.9(4) . . . . ?
C20 C36 C37 C38 -178.9(6) . . . . ?
C20 C36 C41 C40 178.9(7) . . . . ?
C20 C36B C37B C38B -177(2) . . . . ?
C20 C36B C41B C40B 177(2) . . . . ?
C21 S2 C18 C17 177.5(4) 2_676 . . . ?
C21 S2 C18 C19 -0.1(3) 2_676 . . . ?
C21 C19 C20 C16 175.0(4) . . . . ?
C21 C19 C20 C22 57.1(6) . . . . ?
C21 C19 C20 C36 -68.1(7) . . . . ?
C21 C19 C20 C36B -69.4(12) . . . . ?
C22 C20 C36 C37 -138.1(4) . . . . ?
C22 C20 C36 C41 42.9(5) . . . . ?
C22 C20 C36B C37B -123.5(14) . . . . ?
C22 C20 C36B C41B 59.8(14) . . . . ?
C22 C23 C24 O2 -176.8(4) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
C23 C24 C25 C26 -1.6(7) . . . . ?
C24 O2 C28 C29 -173.4(8) . . . . ?
C24 O2 C28A C29A 176(2) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C26 C27 C22 0.4(7) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
C28 O2 C24 C23 -175.9(9) . . . . ?
C28 O2 C24 C25 5.5(11) . . . . ?
C28 C29 C30 C31 -172.7(10) . . . . ?
C29 C30 C31 C32 -172.5(8) . . . . ?
C30 C31 C32 C33 -179.8(7) . . . . ?
C31 C32 C33 C34 -178.7(6) . . . . ?
C32 C33 C34 C35 178.9(7) . . . . ?
O3 C38 C39 C40 179.9(7) . . . . ?
O3 C42 C43 C44 173.2(5) . . . . ?
C36 C20 C22 C23 46.8(6) . . . . ?
C36 C20 C22 C27 -140.4(5) . . . . ?
C36 C37 C38 O3 -180.0(6) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 O3 C42 C43 175.1(5) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C42 O3 C38 C37 165.9(4) . . . . ?
C42 O3 C38 C39 -14.1(7) . . . . ?
C42 C43 C44 C45 174.0(5) . . . . ?
C43 C44 C45 C46 65.7(7) . . . . ?
C44 C45 C46 C47 -177.1(6) . . . . ?
C45 C46 C47 C48 -60.8(9) . . . . ?
C46 C47 C48 C49 -65.2(10) . . . . ?
O3B C40B C41B C36B -172(2) . . . . ?
O3B C42B C43B C44B 175(2) . . . . ?
C36B C20 C22 C23 42.0(12) . . . . ?
C36B C20 C22 C27 -145.1(11) . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C36B C41B C40B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B O3B 171(2) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C36B 0.0 . . . . ?
C40B O3B C42B C43B 172(2) . . . . ?
C41B C36B C37B C38B 0.0 . . . . ?
C42B O3B C40B C39B -164.4(18) . . . . ?
C42B O3B C40B C41B 7(3) . . . . ?
C42B C43B C44B C45B -172(2) . . . . ?
C43B C44B C45B C46B 177(3) . . . . ?
C44B C45B C46B C47B 66(5) . . . . ?
C45B C46B C47B C48B 164(4) . . . . ?
C46B C47B C48B C49B 168(5) . . . . ?
C28A O2 C24 C23 -179(3) . . . . ?
C28A O2 C24 C25 2(3) . . . . ?
C28A C29A C30A C31A -177(4) . . . . ?
C29A C30A C31A C32A -171(4) . . . . ?
C30A C31A C32A C33A -166(3) . . . . ?
C31A C32A C33A C34A -68(5) . . . . ?
C32A C33A C34A C35A 171(3) . . . . ?

_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 2.948
_oxdiff_exptl_absorpt_empirical_full_min 0.315
