# Supplementary Information (SI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_220701matsuo_a
_database_code_depnum_ccdc_archive 'CCDC 2311848'
loop_
_audit_author_name
_audit_author_address
'Yusuke matsuo'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H20 S4'
_chemical_formula_sum            'C42 H20 S4'
_chemical_formula_weight         652.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0508(3)
_cell_length_b                   13.7071(4)
_cell_length_c                   16.2937(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.738(3)
_cell_angle_gamma                90
_cell_volume                     2913.42(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19977
_cell_measurement_theta_min      2.0130
_cell_measurement_theta_max      31.1250

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22610
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6690
_reflns_number_gt                6050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+1.7695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6690
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.98044(3) 0.40904(3) 0.38173(2) 0.01968(10) Uani 1 1 d . . . . .
S002 S 0.63592(3) 0.52900(3) 0.61634(2) 0.01818(10) Uani 1 1 d . . . . .
S003 S 0.46944(3) 0.69720(3) 0.28559(2) 0.02051(10) Uani 1 1 d . . . . .
S004 S 0.78795(3) 0.77436(3) 0.20878(2) 0.01964(10) Uani 1 1 d . . . . .
C005 C 0.91986(12) 0.61170(12) 0.20189(10) 0.0187(3) Uani 1 1 d . . . . .
C006 C 0.38041(12) 0.76092(12) 0.45605(10) 0.0211(3) Uani 1 1 d . . . . .
H1 H 0.359748 0.792629 0.406416 0.025 Uiso 1 1 calc R U . . .
C007 C 0.84983(11) 0.66994(11) 0.24697(10) 0.0175(3) Uani 1 1 d . . . . .
C008 C 0.96991(12) 0.53307(12) 0.24370(10) 0.0184(3) Uani 1 1 d . . . . .
C009 C 0.70650(13) 0.83507(13) 0.47019(10) 0.0223(3) Uani 1 1 d . . . . .
H2 H 0.695968 0.848517 0.526511 0.027 Uiso 1 1 calc R U . . .
C00A C 0.67440(12) 0.48660(12) 0.27624(10) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.714247 0.450727 0.315561 0.023 Uiso 1 1 calc R U . . .
C00B C 0.82865(11) 0.65184(11) 0.32799(10) 0.0169(3) Uani 1 1 d . . . . .
C00C C 1.02102(14) 0.58079(13) 0.08279(11) 0.0269(4) Uani 1 1 d . . . . .
H4 H 1.038460 0.596366 0.028144 0.032 Uiso 1 1 calc R U . . .
C00D C 0.80896(12) 0.41229(11) 0.58817(10) 0.0186(3) Uani 1 1 d . . . . .
C00E C 0.61345(12) 0.56487(12) 0.30168(10) 0.0177(3) Uani 1 1 d . . . . .
C00F C 0.88271(12) 0.37963(12) 0.53173(10) 0.0183(3) Uani 1 1 d . . . . .
C00G C 0.49723(11) 0.65246(11) 0.53197(10) 0.0176(3) Uani 1 1 d . . . . .
C00H C 0.86153(11) 0.56068(12) 0.36320(10) 0.0170(3) Uani 1 1 d . . . . .
C00I C 0.51477(12) 0.66732(12) 0.38377(10) 0.0182(3) Uani 1 1 d . . . . .
C00J C 0.35761(13) 0.73206(13) 0.59958(11) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.319777 0.742874 0.647637 0.028 Uiso 1 1 calc R U . . .
C00K C 0.93724(12) 0.50883(12) 0.32399(10) 0.0183(3) Uani 1 1 d . . . . .
C00L C 0.32737(13) 0.77777(13) 0.52595(11) 0.0237(3) Uani 1 1 d . . . . .
H6 H 0.270031 0.820506 0.524431 0.028 Uiso 1 1 calc R U . . .
C00M C 0.80383(12) 0.36617(13) 0.66523(10) 0.0222(3) Uani 1 1 d . . . . .
H7 H 0.756331 0.388854 0.703941 0.027 Uiso 1 1 calc R U . . .
C00N C 1.04664(12) 0.48094(12) 0.20298(10) 0.0217(3) Uani 1 1 d . . . . .
H8 H 1.081490 0.429014 0.230526 0.026 Uiso 1 1 calc R U . . .
C00O C 0.46524(12) 0.69716(11) 0.45676(10) 0.0178(3) Uani 1 1 d . . . . .
C00P C 0.58565(12) 0.59073(11) 0.53128(9) 0.0172(3) Uani 1 1 d . . . . .
C00Q C 0.59556(11) 0.60160(11) 0.38353(10) 0.0172(3) Uani 1 1 d . . . . .
C00R C 0.77594(11) 0.73292(11) 0.36520(10) 0.0175(3) Uani 1 1 d . . . . .
C00S C 0.76080(12) 0.75300(12) 0.44836(10) 0.0191(3) Uani 1 1 d . . . . .
H9 H 0.787786 0.710308 0.489545 0.023 Uiso 1 1 calc R U . . .
C00T C 0.93744(13) 0.25474(13) 0.62875(11) 0.0264(4) Uani 1 1 d . . . . .
H10 H 0.979729 0.200324 0.642318 0.032 Uiso 1 1 calc R U . . .
C00U C 0.94586(13) 0.29970(12) 0.55411(11) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.994974 0.276725 0.516842 0.027 Uiso 1 1 calc R U . . .
C00V C 0.64147(11) 0.57354(11) 0.46145(9) 0.0167(3) Uani 1 1 d . . . . .
C00W C 0.44191(12) 0.67147(12) 0.60283(10) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.462800 0.642278 0.653499 0.024 Uiso 1 1 calc R U . . .
C00X C 0.94640(13) 0.63342(13) 0.12079(10) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.912395 0.684957 0.092060 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.68600(13) 0.88389(12) 0.32781(11) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.660946 0.928202 0.287106 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.74319(12) 0.80208(12) 0.30626(10) 0.0188(3) Uani 1 1 d . . . . .
C010 C 0.66684(14) 0.89864(13) 0.40973(11) 0.0253(4) Uani 1 1 d . . . . .
H15 H 0.626202 0.952649 0.425375 0.030 Uiso 1 1 calc R U . . .
C011 C 0.82686(12) 0.50962(12) 0.43459(10) 0.0175(3) Uani 1 1 d . . . . .
C012 C 0.67645(13) 0.46182(12) 0.19438(10) 0.0223(3) Uani 1 1 d . . . . .
H16 H 0.718913 0.409707 0.177483 0.027 Uiso 1 1 calc R U . . .
C013 C 0.73619(11) 0.52307(11) 0.48137(10) 0.0169(3) Uani 1 1 d . . . . .
C014 C 0.61652(14) 0.51272(13) 0.13572(11) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.619369 0.495244 0.079413 0.031 Uiso 1 1 calc R U . . .
C015 C 0.86684(13) 0.28863(13) 0.68505(11) 0.0257(4) Uani 1 1 d . . . . .
H18 H 0.862382 0.258024 0.737130 0.031 Uiso 1 1 calc R U . . .
C016 C 1.07151(13) 0.50428(13) 0.12422(11) 0.0264(4) Uani 1 1 d . . . . .
H19 H 1.123207 0.468412 0.097625 0.032 Uiso 1 1 calc R U . . .
C017 C 0.55349(13) 0.58791(13) 0.15902(10) 0.0236(3) Uani 1 1 d . . . . .
H20 H 0.512527 0.622213 0.119409 0.028 Uiso 1 1 calc R U . . .
C018 C 0.89081(12) 0.43201(12) 0.45628(10) 0.0185(3) Uani 1 1 d . . . . .
C019 C 0.55121(12) 0.61253(12) 0.24214(10) 0.0199(3) Uani 1 1 d . . . . .
C01A C 0.73700(12) 0.48497(12) 0.56038(10) 0.0177(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C018 1.7404(16) . ?
S001 C00K 1.7441(16) . ?
S002 C01A 1.7346(16) . ?
S002 C00P 1.7354(16) . ?
S003 C00I 1.7376(16) . ?
S003 C019 1.7415(17) . ?
S004 C007 1.7486(16) . ?
S004 C00Z 1.7506(16) . ?
C005 C00X 1.408(2) . ?
C005 C008 1.423(2) . ?
C005 C007 1.433(2) . ?
C006 C00L 1.370(2) . ?
C006 C00O 1.410(2) . ?
C007 C00B 1.379(2) . ?
C008 C00N 1.412(2) . ?
C008 C00K 1.427(2) . ?
C009 C00S 1.382(2) . ?
C009 C010 1.402(2) . ?
C00A C012 1.377(2) . ?
C00A C00E 1.406(2) . ?
C00B C00H 1.435(2) . ?
C00B C00R 1.450(2) . ?
C00C C00X 1.374(2) . ?
C00C C016 1.401(3) . ?
C00D C00M 1.409(2) . ?
C00D C00F 1.424(2) . ?
C00D C01A 1.433(2) . ?
C00E C019 1.407(2) . ?
C00E C00Q 1.451(2) . ?
C00F C00U 1.412(2) . ?
C00F C018 1.430(2) . ?
C00G C00W 1.405(2) . ?
C00G C00O 1.421(2) . ?
C00G C00P 1.431(2) . ?
C00H C00K 1.388(2) . ?
C00H C011 1.442(2) . ?
C00I C00Q 1.387(2) . ?
C00I C00O 1.430(2) . ?
C00J C00W 1.378(2) . ?
C00J C00L 1.400(2) . ?
C00M C015 1.376(2) . ?
C00N C016 1.371(2) . ?
C00P C00V 1.390(2) . ?
C00Q C00V 1.440(2) . ?
C00R C00S 1.403(2) . ?
C00R C00Z 1.407(2) . ?
C00T C00U 1.371(2) . ?
C00T C015 1.399(3) . ?
C00V C013 1.445(2) . ?
C00Y C010 1.380(2) . ?
C00Y C00Z 1.398(2) . ?
C011 C018 1.391(2) . ?
C011 C013 1.439(2) . ?
C012 C014 1.402(2) . ?
C013 C01A 1.389(2) . ?
C014 C017 1.379(3) . ?
C017 C019 1.397(2) . ?

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
C018 S001 C00K 91.23(8) . . ?
C01A S002 C00P 91.43(8) . . ?
C00I S003 C019 91.23(8) . . ?
C007 S004 C00Z 91.03(8) . . ?
C00X C005 C008 119.15(15) . . ?
C00X C005 C007 122.84(15) . . ?
C008 C005 C007 117.85(14) . . ?
C00L C006 C00O 120.93(16) . . ?
C00B C007 C005 122.68(14) . . ?
C00B C007 S004 112.58(12) . . ?
C005 C007 S004 124.64(12) . . ?
C00N C008 C005 118.69(15) . . ?
C00N C008 C00K 123.28(15) . . ?
C005 C008 C00K 118.00(14) . . ?
C00S C009 C010 120.40(16) . . ?
C012 C00A C00E 120.11(15) . . ?
C007 C00B C00H 118.23(14) . . ?
C007 C00B C00R 111.95(14) . . ?
C00H C00B C00R 129.82(15) . . ?
C00X C00C C016 120.35(16) . . ?
C00M C00D C00F 119.07(15) . . ?
C00M C00D C01A 123.03(15) . . ?
C00F C00D C01A 117.64(14) . . ?
C00A C00E C019 118.10(15) . . ?
C00A C00E C00Q 130.11(15) . . ?
C019 C00E C00Q 111.52(14) . . ?
C00U C00F C00D 118.54(15) . . ?
C00U C00F C018 123.62(15) . . ?
C00D C00F C018 117.80(14) . . ?
C00W C00G C00O 118.94(15) . . ?
C00W C00G C00P 123.42(15) . . ?
C00O C00G C00P 117.64(14) . . ?
C00K C00H C00B 118.03(14) . . ?
C00K C00H C011 111.58(14) . . ?
C00B C00H C011 130.37(14) . . ?
C00Q C00I C00O 123.42(15) . . ?
C00Q C00I S003 112.84(12) . . ?
C00O C00I S003 123.25(12) . . ?
C00W C00J C00L 120.45(16) . . ?
C00H C00K C008 122.62(15) . . ?
C00H C00K S001 112.09(12) . . ?
C008 C00K S001 125.19(12) . . ?
C006 C00L C00J 120.03(16) . . ?
C015 C00M C00D 120.75(16) . . ?
C016 C00N C008 120.87(16) . . ?
C006 C00O C00G 118.96(15) . . ?
C006 C00O C00I 123.01(15) . . ?
C00G C00O C00I 117.73(14) . . ?
C00V C00P C00G 123.32(14) . . ?
C00V C00P S002 112.11(12) . . ?
C00G C00P S002 124.57(12) . . ?
C00I C00Q C00V 117.84(14) . . ?
C00I C00Q C00E 111.81(14) . . ?
C00V C00Q C00E 130.06(15) . . ?
C00S C00R C00Z 118.59(15) . . ?
C00S C00R C00B 129.57(15) . . ?
C00Z C00R C00B 111.68(14) . . ?
C009 C00S C00R 119.79(15) . . ?
C00U C00T C015 120.30(16) . . ?
C00T C00U C00F 121.07(16) . . ?
C00P C00V C00Q 117.54(14) . . ?
C00P C00V C013 111.31(14) . . ?
C00Q C00V C013 131.01(14) . . ?
C00J C00W C00G 120.66(16) . . ?
C00C C00X C005 120.64(16) . . ?
C010 C00Y C00Z 118.31(16) . . ?
C00Y C00Z C00R 121.52(15) . . ?
C00Y C00Z S004 126.68(13) . . ?
C00R C00Z S004 111.73(12) . . ?
C00Y C010 C009 120.96(16) . . ?
C018 C011 C013 117.39(14) . . ?
C018 C011 C00H 112.06(14) . . ?
C013 C011 C00H 130.42(14) . . ?
C00A C012 C014 120.70(16) . . ?
C01A C013 C011 117.36(14) . . ?
C01A C013 C00V 111.75(14) . . ?
C011 C013 C00V 130.86(14) . . ?
C017 C014 C012 120.61(16) . . ?
C00M C015 C00T 120.22(16) . . ?
C00N C016 C00C 120.30(16) . . ?
C014 C017 C019 118.54(16) . . ?
C011 C018 C00F 122.88(14) . . ?
C011 C018 S001 111.82(12) . . ?
C00F C018 S001 125.29(12) . . ?
C017 C019 C00E 121.83(15) . . ?
C017 C019 S003 125.90(13) . . ?
C00E C019 S003 112.16(12) . . ?
C013 C01A C00D 122.74(15) . . ?
C013 C01A S002 111.83(12) . . ?
C00D C01A S002 125.26(12) . . ?

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
C00X C005 C007 C00B -176.04(15) . . . . ?
C008 C005 C007 C00B -0.8(2) . . . . ?
C00X C005 C007 S004 0.1(2) . . . . ?
C008 C005 C007 S004 175.34(12) . . . . ?
C00Z S004 C007 C00B 5.93(12) . . . . ?
C00Z S004 C007 C005 -170.57(14) . . . . ?
C00X C005 C008 C00N 1.6(2) . . . . ?
C007 C005 C008 C00N -173.78(14) . . . . ?
C00X C005 C008 C00K -176.28(15) . . . . ?
C007 C005 C008 C00K 8.3(2) . . . . ?
C005 C007 C00B C00H -12.8(2) . . . . ?
S004 C007 C00B C00H 170.59(11) . . . . ?
C005 C007 C00B C00R 166.14(14) . . . . ?
S004 C007 C00B C00R -10.45(17) . . . . ?
C012 C00A C00E C019 3.5(2) . . . . ?
C012 C00A C00E C00Q 177.08(16) . . . . ?
C00M C00D C00F C00U 2.1(2) . . . . ?
C01A C00D C00F C00U -172.18(14) . . . . ?
C00M C00D C00F C018 -175.88(14) . . . . ?
C01A C00D C00F C018 9.8(2) . . . . ?
C007 C00B C00H C00K 18.7(2) . . . . ?
C00R C00B C00H C00K -160.05(15) . . . . ?
C007 C00B C00H C011 -159.73(16) . . . . ?
C00R C00B C00H C011 21.5(3) . . . . ?
C019 S003 C00I C00Q 5.18(13) . . . . ?
C019 S003 C00I C00O -167.00(14) . . . . ?
C00B C00H C00K C008 -11.5(2) . . . . ?
C011 C00H C00K C008 167.19(14) . . . . ?
C00B C00H C00K S001 171.83(11) . . . . ?
C011 C00H C00K S001 -9.47(17) . . . . ?
C00N C008 C00K C00H -179.88(15) . . . . ?
C005 C008 C00K C00H -2.1(2) . . . . ?
C00N C008 C00K S001 -3.7(2) . . . . ?
C005 C008 C00K S001 174.12(12) . . . . ?
C018 S001 C00K C00H 3.57(12) . . . . ?
C018 S001 C00K C008 -172.98(14) . . . . ?
C00O C006 C00L C00J 0.5(3) . . . . ?
C00W C00J C00L C006 1.3(3) . . . . ?
C00F C00D C00M C015 -2.0(2) . . . . ?
C01A C00D C00M C015 172.00(15) . . . . ?
C005 C008 C00N C016 -1.1(2) . . . . ?
C00K C008 C00N C016 176.69(16) . . . . ?
C00L C006 C00O C00G -1.9(2) . . . . ?
C00L C006 C00O C00I 171.64(16) . . . . ?
C00W C00G C00O C006 1.4(2) . . . . ?
C00P C00G C00O C006 -177.93(14) . . . . ?
C00W C00G C00O C00I -172.42(14) . . . . ?
C00P C00G C00O C00I 8.2(2) . . . . ?
C00Q C00I C00O C006 -177.30(15) . . . . ?
S003 C00I C00O C006 -5.9(2) . . . . ?
C00Q C00I C00O C00G -3.7(2) . . . . ?
S003 C00I C00O C00G 167.64(12) . . . . ?
C00W C00G C00P C00V -178.69(15) . . . . ?
C00O C00G C00P C00V 0.6(2) . . . . ?
C00W C00G C00P S002 1.2(2) . . . . ?
C00O C00G C00P S002 -179.44(12) . . . . ?
C01A S002 C00P C00V 3.25(12) . . . . ?
C01A S002 C00P C00G -176.67(14) . . . . ?
C00O C00I C00Q C00V -9.6(2) . . . . ?
S003 C00I C00Q C00V 178.25(11) . . . . ?
C00O C00I C00Q C00E 164.89(14) . . . . ?
S003 C00I C00Q C00E -7.27(17) . . . . ?
C00A C00E C00Q C00I -167.91(16) . . . . ?
C019 C00E C00Q C00I 5.97(19) . . . . ?
C00A C00E C00Q C00V 5.7(3) . . . . ?
C019 C00E C00Q C00V 179.59(15) . . . . ?
C007 C00B C00R C00S -164.64(16) . . . . ?
C00H C00B C00R C00S 14.2(3) . . . . ?
C007 C00B C00R C00Z 10.65(19) . . . . ?
C00H C00B C00R C00Z -170.55(15) . . . . ?
C010 C009 C00S C00R -0.3(2) . . . . ?
C00Z C00R C00S C009 5.7(2) . . . . ?
C00B C00R C00S C009 -179.26(15) . . . . ?
C015 C00T C00U C00F -1.1(3) . . . . ?
C00D C00F C00U C00T -0.6(2) . . . . ?
C018 C00F C00U C00T 177.30(16) . . . . ?
C00G C00P C00V C00Q -13.9(2) . . . . ?
S002 C00P C00V C00Q 166.15(11) . . . . ?
C00G C00P C00V C013 169.81(14) . . . . ?
S002 C00P C00V C013 -10.12(17) . . . . ?
C00I C00Q C00V C00P 18.0(2) . . . . ?
C00E C00Q C00V C00P -155.34(16) . . . . ?
C00I C00Q C00V C013 -166.66(16) . . . . ?
C00E C00Q C00V C013 20.0(3) . . . . ?
C00L C00J C00W C00G -1.7(3) . . . . ?
C00O C00G C00W C00J 0.3(2) . . . . ?
C00P C00G C00W C00J 179.66(15) . . . . ?
C016 C00C C00X C005 0.3(3) . . . . ?
C008 C005 C00X C00C -1.2(2) . . . . ?
C007 C005 C00X C00C 173.91(16) . . . . ?
C010 C00Y C00Z C00R 3.6(2) . . . . ?
C010 C00Y C00Z S004 -173.21(13) . . . . ?
C00S C00R C00Z C00Y -7.5(2) . . . . ?
C00B C00R C00Z C00Y 176.65(15) . . . . ?
C00S C00R C00Z S004 169.74(12) . . . . ?
C00B C00R C00Z S004 -6.12(17) . . . . ?
C007 S004 C00Z C00Y 177.36(16) . . . . ?
C007 S004 C00Z C00R 0.29(12) . . . . ?
C00Z C00Y C010 C009 2.1(3) . . . . ?
C00S C009 C010 C00Y -3.7(3) . . . . ?
C00K C00H C011 C018 12.17(19) . . . . ?
C00B C00H C011 C018 -169.32(15) . . . . ?
C00K C00H C011 C013 -163.59(16) . . . . ?
C00B C00H C011 C013 14.9(3) . . . . ?
C00E C00A C012 C014 -1.3(2) . . . . ?
C018 C011 C013 C01A 23.7(2) . . . . ?
C00H C011 C013 C01A -160.74(16) . . . . ?
C018 C011 C013 C00V -158.51(16) . . . . ?
C00H C011 C013 C00V 17.1(3) . . . . ?
C00P C00V C013 C01A 13.77(19) . . . . ?
C00Q C00V C013 C01A -161.83(16) . . . . ?
C00P C00V C013 C011 -164.13(16) . . . . ?
C00Q C00V C013 C011 20.3(3) . . . . ?
C00A C012 C014 C017 -0.7(3) . . . . ?
C00D C00M C015 C00T 0.3(3) . . . . ?
C00U C00T C015 C00M 1.3(3) . . . . ?
C008 C00N C016 C00C 0.1(3) . . . . ?
C00X C00C C016 C00N 0.3(3) . . . . ?
C012 C014 C017 C019 0.4(3) . . . . ?
C013 C011 C018 C00F -13.8(2) . . . . ?
C00H C011 C018 C00F 169.86(14) . . . . ?
C013 C011 C018 S001 166.93(11) . . . . ?
C00H C011 C018 S001 -9.43(17) . . . . ?
C00U C00F C018 C011 178.93(15) . . . . ?
C00D C00F C018 C011 -3.2(2) . . . . ?
C00U C00F C018 S001 -1.9(2) . . . . ?
C00D C00F C018 S001 176.03(12) . . . . ?
C00K S001 C018 C011 3.48(12) . . . . ?
C00K S001 C018 C00F -175.80(14) . . . . ?
C014 C017 C019 C00E 2.0(3) . . . . ?
C014 C017 C019 S003 -174.05(13) . . . . ?
C00A C00E C019 C017 -3.9(2) . . . . ?
C00Q C00E C019 C017 -178.63(15) . . . . ?
C00A C00E C019 S003 172.61(12) . . . . ?
C00Q C00E C019 S003 -2.10(17) . . . . ?
C00I S003 C019 C017 174.72(16) . . . . ?
C00I S003 C019 C00E -1.64(13) . . . . ?
C011 C013 C01A C00D -17.7(2) . . . . ?
C00V C013 C01A C00D 164.10(14) . . . . ?
C011 C013 C01A S002 166.91(11) . . . . ?
C00V C013 C01A S002 -11.31(17) . . . . ?
C00M C00D C01A C013 -173.36(15) . . . . ?
C00F C00D C01A C013 0.7(2) . . . . ?
C00M C00D C01A S002 1.4(2) . . . . ?
C00F C00D C01A S002 175.50(12) . . . . ?
C00P S002 C01A C013 4.77(12) . . . . ?
C00P S002 C01A C00D -170.50(14) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.072



