# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2052663'
loop_
_audit_author_name
_audit_author_address
'Isaac Abrahams'
;Queen Mary University of London
United Kingdom
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-03-15 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         'C34 H42 O8 S2'
_chemical_formula_sum            'C34 H42 O8 S2'
_chemical_formula_weight         642.79

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'

_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                   22.9690(10)
_cell_length_b                   8.1561(3)
_cell_length_c                   8.6458(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.575(4)
_cell_angle_gamma                90
_cell_volume                     1592.17(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3560
_cell_measurement_theta_min      5.77
_cell_measurement_theta_max      70.11

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
'Agilent Technologies XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            2916
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.916
_diffrn_reflns_theta_max         68.221
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2916
_reflns_number_gt                2497
_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       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0633P)²+0.8574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2916
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
S1 S 0.96378(3) -0.07345(7) 0.20808(6) 0.02924(19) Uani 1 1 d . . . . .
O1 O 0.75575(7) -0.0307(2) 0.67049(17) 0.0306(4) Uani 1 1 d . . . . .
O2 O 0.71008(7) 0.0501(2) 0.94827(18) 0.0328(4) Uani 1 1 d . . . . .
O3 O 0.62501(7) 0.3131(2) 0.96693(18) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.53466(11) 0.5250(5) 0.7994(3) 0.0923(11) Uani 1 1 d . . . . .
C1 C 0.97439(10) 0.0207(3) 0.0350(2) 0.0282(5) Uani 1 1 d . . . . .
C2 C 0.93069(11) 0.1298(3) -0.0156(3) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.929065 0.193945 -0.108050 0.040 Uiso 1 1 calc R U . . .
C3 C 0.88771(11) 0.1395(3) 0.0817(3) 0.0313(5) Uani 1 1 d . . . . .
H3 H 0.854550 0.211032 0.061586 0.038 Uiso 1 1 calc R U . . .
C4 C 0.89865(10) 0.0348(3) 0.2089(3) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.86293(10) 0.0124(3) 0.3319(2) 0.0274(5) Uani 1 1 d . . . . .
C6 C 0.80482(11) 0.0708(3) 0.3084(3) 0.0287(5) Uani 1 1 d . . . . .
H6 H 0.788508 0.121670 0.211234 0.034 Uiso 1 1 calc R U . . .
C7 C 0.77044(10) 0.0562(3) 0.4236(3) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.731152 0.097868 0.405739 0.035 Uiso 1 1 calc R U . . .
C8 C 0.79377(10) -0.0198(3) 0.5659(2) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.85144(11) -0.0797(3) 0.5923(3) 0.0305(5) Uani 1 1 d . . . . .
H9 H 0.867460 -0.131576 0.689180 0.037 Uiso 1 1 calc R U . . .
C10 C 0.88550(11) -0.0629(3) 0.4755(3) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.924932 -0.103588 0.493858 0.035 Uiso 1 1 calc R U . . .
C11 C 0.77809(11) -0.1001(3) 0.8222(3) 0.0323(5) Uani 1 1 d . . . . .
H11A H 0.810130 -0.030537 0.880232 0.039 Uiso 1 1 calc R U . . .
H11B H 0.794302 -0.210993 0.810470 0.039 Uiso 1 1 calc R U . . .
C12 C 0.72742(12) -0.1096(3) 0.9101(3) 0.0357(6) Uani 1 1 d . . . . .
H12A H 0.693466 -0.166084 0.844474 0.043 Uiso 1 1 calc R U . . .
H12B H 0.739558 -0.173936 1.007794 0.043 Uiso 1 1 calc R U . . .
C13 C 0.66042(12) 0.0411(3) 1.0250(3) 0.0377(6) Uani 1 1 d . . . . .
H13A H 0.668465 -0.040536 1.110983 0.045 Uiso 1 1 calc R U . . .
H13B H 0.625381 0.003556 0.948891 0.045 Uiso 1 1 calc R U . . .
C14 C 0.64708(12) 0.2029(3) 1.0913(3) 0.0373(6) Uani 1 1 d . . . . .
H14A H 0.617299 0.188501 1.159672 0.045 Uiso 1 1 calc R U . . .
H14B H 0.683523 0.248525 1.155977 0.045 Uiso 1 1 calc R U . . .
C15 C 0.60394(13) 0.4587(4) 1.0282(3) 0.0476(7) Uani 1 1 d . . . . .
H15A H 0.635423 0.506303 1.109453 0.057 Uiso 1 1 calc R U . . .
H15B H 0.569524 0.432847 1.078076 0.057 Uiso 1 1 calc R U . . .
C16 C 0.58630(16) 0.5786(4) 0.8994(5) 0.0666(10) Uani 1 1 d . . . . .
H16A H 0.579146 0.686901 0.944186 0.080 Uiso 1 1 calc R U . . .
H16B H 0.618641 0.590876 0.838711 0.080 Uiso 1 1 calc R U . . .
C17A C 0.5188(4) 0.6880(14) 0.7121(11) 0.066(3) Uani 0.538(17) 1 d . . P A 1
H17A H 0.482398 0.674111 0.634080 0.099 Uiso 0.538(17) 1 calc R U P A 1
H17B H 0.512759 0.772932 0.787752 0.099 Uiso 0.538(17) 1 calc R U P A 1
H17C H 0.551174 0.720634 0.658959 0.099 Uiso 0.538(17) 1 calc R U P A 1
C17B C 0.5081(3) 0.5871(16) 0.6483(12) 0.058(3) Uani 0.462(17) 1 d . . P A 2
H18A H 0.472196 0.524109 0.607461 0.086 Uiso 0.462(17) 1 calc R U P A 2
H18B H 0.497679 0.702730 0.657824 0.086 Uiso 0.462(17) 1 calc R U P A 2
H18C H 0.536085 0.576995 0.575886 0.086 Uiso 0.462(17) 1 calc R U P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0391(3) 0.0284(3) 0.0215(3) 0.0037(2) 0.0091(2) 0.0035(2)
O1 0.0403(9) 0.0347(9) 0.0185(7) 0.0020(6) 0.0098(7) 0.0030(7)
O2 0.0420(9) 0.0312(9) 0.0277(8) 0.0014(7) 0.0127(7) 0.0052(7)
O3 0.0457(10) 0.0404(10) 0.0267(8) -0.0038(7) 0.0057(7) 0.0091(8)
O4 0.0523(14) 0.147(3) 0.0797(19) 0.0652(19) 0.0187(13) 0.0314(16)
C1 0.0405(13) 0.0265(12) 0.0184(10) -0.0005(9) 0.0075(9) -0.0002(10)
C2 0.0455(14) 0.0324(13) 0.0228(11) 0.0036(9) 0.0114(10) 0.0053(11)
C3 0.0434(13) 0.0283(13) 0.0234(11) 0.0027(9) 0.0094(10) 0.0067(10)
C4 0.0382(12) 0.0226(11) 0.0226(11) -0.0023(9) 0.0075(9) -0.0021(10)
C5 0.0393(12) 0.0220(11) 0.0217(10) -0.0034(9) 0.0076(9) -0.0029(9)
C6 0.0392(12) 0.0269(12) 0.0200(11) -0.0006(9) 0.0054(9) -0.0015(10)
C7 0.0353(12) 0.0277(12) 0.0239(11) -0.0019(9) 0.0064(9) -0.0006(10)
C8 0.0379(12) 0.0241(12) 0.0209(10) -0.0034(9) 0.0102(9) -0.0026(9)
C9 0.0438(13) 0.0270(12) 0.0214(11) 0.0015(9) 0.0076(9) 0.0024(10)
C10 0.0383(12) 0.0268(12) 0.0243(11) 0.0000(9) 0.0079(9) 0.0011(10)
C11 0.0451(14) 0.0336(13) 0.0204(11) 0.0028(9) 0.0117(10) 0.0058(11)
C12 0.0513(15) 0.0301(13) 0.0286(12) 0.0037(10) 0.0150(11) 0.0067(11)
C13 0.0453(14) 0.0420(15) 0.0295(12) 0.0024(11) 0.0166(11) 0.0049(12)
C14 0.0461(14) 0.0428(15) 0.0239(11) 0.0000(10) 0.0087(10) 0.0074(12)
C15 0.0511(16) 0.0445(17) 0.0476(16) -0.0095(13) 0.0101(13) 0.0130(13)
C16 0.069(2) 0.054(2) 0.085(3) 0.0116(18) 0.039(2) 0.0181(17)
C17A 0.081(5) 0.065(7) 0.051(4) 0.021(4) 0.008(4) 0.017(4)
C17B 0.050(4) 0.067(7) 0.054(5) 0.016(5) 0.008(3) 0.014(4)

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

loop_
_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 1.738(2) . ?
S1 C1 1.738(2) . ?
O1 C8 1.370(3) . ?
O1 C11 1.434(3) . ?
O2 C12 1.419(3) . ?
O2 C13 1.423(3) . ?
O3 C14 1.421(3) . ?
O3 C15 1.421(3) . ?
O4 C16 1.403(5) . ?
O4 C17B 1.430(8) . ?
O4 C17A 1.538(8) . ?
C1 C2 1.353(3) . ?
C1 C1 1.458(4) 3_755 ?
C2 C3 1.412(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.469(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.397(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.394(3) . ?
C11 C12 1.504(3) . ?
C13 C14 1.493(4) . ?
C15 C16 1.482(5) . ?

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
C4 S1 C1 92.05(11) . . ?
C8 O1 C11 117.68(17) . . ?
C12 O2 C13 110.14(18) . . ?
C14 O3 C15 110.17(19) . . ?
C16 O4 C17B 128.6(5) . . ?
C16 O4 C17A 97.5(5) . . ?
C2 C1 C1 128.7(3) . 3_755 ?
C2 C1 S1 110.87(17) . . ?
C1 C1 S1 120.4(2) 3_755 . ?
C1 C2 C3 113.7(2) . . ?
C4 C3 C2 113.3(2) . . ?
C3 C4 C5 127.6(2) . . ?
C3 C4 S1 110.04(17) . . ?
C5 C4 S1 122.35(17) . . ?
C6 C5 C10 117.9(2) . . ?
C6 C5 C4 119.9(2) . . ?
C10 C5 C4 122.2(2) . . ?
C7 C6 C5 121.5(2) . . ?
C6 C7 C8 119.7(2) . . ?
O1 C8 C9 124.9(2) . . ?
O1 C8 C7 115.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C8 C9 C10 119.4(2) . . ?
C9 C10 C5 121.4(2) . . ?
O1 C11 C12 107.58(19) . . ?
O2 C12 C11 110.3(2) . . ?
O2 C13 C14 111.8(2) . . ?
O3 C14 C13 109.78(19) . . ?
O3 C15 C16 109.6(2) . . ?
O4 C16 C15 109.9(3) . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.055

_shelx_res_file                  
;
TITL shelxt_a.res in P2(1)/c
    shelx.res
    created by SHELXL-2018/3 at 16:34:44 on 27-Dec-2020
CELL  1.54184  22.9690   8.1561   8.6458   90.000  100.575   90.000
ZERR     2.00   0.0010   0.0003   0.0003    0.000    0.004    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O    S
UNIT  68 84 16 4
MERG   2
FMAP   2
PLAN   20
BOND
LIST   2
ACTA
L.S.  10
TEMP  -173.00
WGHT    0.063300    0.857400
FVAR       0.41407   0.53761
PART 0
S1    4    0.963778   -0.073445    0.208083    11.00000    0.03912    0.02844 =
         0.02151    0.00375    0.00913    0.00346
O1    3    0.755747   -0.030724    0.670490    11.00000    0.04027    0.03471 =
         0.01847    0.00197    0.00976    0.00303
O2    3    0.710081    0.050131    0.948273    11.00000    0.04198    0.03116 =
         0.02765    0.00144    0.01269    0.00520
O3    3    0.625005    0.313073    0.966927    11.00000    0.04567    0.04036 =
         0.02671   -0.00383    0.00574    0.00909
O4    3    0.534656    0.525047    0.799398    11.00000    0.05226    0.14746 =
         0.07975    0.06518    0.01869    0.03139
C1    1    0.974392    0.020694    0.035027    11.00000    0.04052    0.02652 =
         0.01838   -0.00048    0.00754   -0.00024
C2    1    0.930690    0.129814   -0.015630    11.00000    0.04551    0.03238 =
         0.02283    0.00358    0.01141    0.00534
AFIX  43
H2    2    0.929065    0.193945   -0.108050    11.00000   -1.20000
AFIX   0
C3    1    0.887712    0.139467    0.081734    11.00000    0.04340    0.02834 =
         0.02342    0.00267    0.00937    0.00672
AFIX  43
H3    2    0.854550    0.211032    0.061586    11.00000   -1.20000
AFIX   0
C4    1    0.898647    0.034782    0.208862    11.00000    0.03821    0.02255 =
         0.02264   -0.00230    0.00754   -0.00207
C5    1    0.862925    0.012379    0.331871    11.00000    0.03929    0.02196 =
         0.02168   -0.00336    0.00756   -0.00286
C6    1    0.804821    0.070805    0.308384    11.00000    0.03924    0.02688 =
         0.02002   -0.00055    0.00538   -0.00150
AFIX  43
H6    2    0.788508    0.121670    0.211234    11.00000   -1.20000
AFIX   0
C7    1    0.770444    0.056233    0.423609    11.00000    0.03531    0.02773 =
         0.02385   -0.00185    0.00643   -0.00057
AFIX  43
H7    2    0.731152    0.097868    0.405739    11.00000   -1.20000
AFIX   0
C8    1    0.793767   -0.019806    0.565915    11.00000    0.03789    0.02414 =
         0.02088   -0.00342    0.01016   -0.00258
C9    1    0.851436   -0.079698    0.592333    11.00000    0.04377    0.02698 =
         0.02138    0.00154    0.00759    0.00237
AFIX  43
H9    2    0.867460   -0.131576    0.689180    11.00000   -1.20000
AFIX   0
C10   1    0.885505   -0.062930    0.475469    11.00000    0.03829    0.02683 =
         0.02434    0.00004    0.00785    0.00106
AFIX  43
H10   2    0.924932   -0.103588    0.493858    11.00000   -1.20000
AFIX   0
C11   1    0.778094   -0.100141    0.822180    11.00000    0.04509    0.03362 =
         0.02041    0.00280    0.01168    0.00583
AFIX  23
H11A  2    0.810130   -0.030537    0.880232    11.00000   -1.20000
H11B  2    0.794302   -0.210993    0.810470    11.00000   -1.20000
AFIX   0
C12   1    0.727421   -0.109592    0.910102    11.00000    0.05128    0.03007 =
         0.02863    0.00374    0.01503    0.00673
AFIX  23
H12A  2    0.693466   -0.166084    0.844474    11.00000   -1.20000
H12B  2    0.739558   -0.173936    1.007794    11.00000   -1.20000
AFIX   0
C13   1    0.660419    0.041126    1.024989    11.00000    0.04529    0.04199 =
         0.02952    0.00237    0.01665    0.00485
AFIX  23
H13A  2    0.668465   -0.040536    1.110983    11.00000   -1.20000
H13B  2    0.625381    0.003556    0.948891    11.00000   -1.20000
AFIX   0
C14   1    0.647081    0.202924    1.091264    11.00000    0.04613    0.04280 =
         0.02387   -0.00005    0.00870    0.00743
AFIX  23
H14A  2    0.617299    0.188501    1.159672    11.00000   -1.20000
H14B  2    0.683523    0.248525    1.155977    11.00000   -1.20000
AFIX   0
C15   1    0.603941    0.458721    1.028245    11.00000    0.05106    0.04449 =
         0.04764   -0.00955    0.01009    0.01297
AFIX  23
H15A  2    0.635423    0.506303    1.109453    11.00000   -1.20000
H15B  2    0.569524    0.432847    1.078076    11.00000   -1.20000
AFIX   0
C16   1    0.586298    0.578634    0.899387    11.00000    0.06947    0.05444 =
         0.08525    0.01162    0.03873    0.01815
AFIX  23
H16A  2    0.579146    0.686901    0.944186    11.00000   -1.20000
H16B  2    0.618641    0.590876    0.838711    11.00000   -1.20000
AFIX   0
PART 1
C17A  1    0.518809    0.687965    0.712128    21.00000    0.08099    0.06469 =
         0.05080    0.02139    0.00779    0.01743
AFIX  33
H17A  2    0.482398    0.674111    0.634080    21.00000   -1.50000
H17B  2    0.512759    0.772932    0.787752    21.00000   -1.50000
H17C  2    0.551174    0.720634    0.658959    21.00000   -1.50000
AFIX   0
PART 2
C17B  1    0.508063    0.587099    0.648259   -21.00000    0.05033    0.06745 =
         0.05446    0.01637    0.00827    0.01388
AFIX  33
H18A  2    0.472196    0.524109    0.607461   -21.00000   -1.50000
H18B  2    0.497679    0.702730    0.657824   -21.00000   -1.50000
H18C  2    0.536085    0.576995    0.575886   -21.00000   -1.50000
AFIX   0
HKLF    4




REM  shelxt_a.res in P2(1)/c
REM wR2 = 0.1337, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0488 for 2497 Fo > 4sig(Fo) and 0.0584 for all 2916 data
REM 209 parameters refined using 0 restraints

END

WGHT      0.0633      0.8595

REM Highest difference peak  0.513,  deepest hole -0.339,  1-sigma level  0.055
Q1    1   0.9110 -0.0629  0.1771  11.00000  0.05    0.51
Q2    1   1.0201 -0.0741  0.2386  11.00000  0.05    0.48
Q3    1   0.5626  0.5639  0.7217  11.00000  0.05    0.40
Q4    1   0.5382  0.5709  0.8222  11.00000  0.05    0.28
Q5    1   0.8293 -0.0087  0.5849  11.00000  0.05    0.27
Q6    1   0.8513  0.0714  0.3329  11.00000  0.05    0.25
Q7    1   0.8098 -0.0367  0.7038  11.00000  0.05    0.24
Q8    1   0.8308 -0.0038  0.3130  11.00000  0.05    0.23
Q9    1   0.7024 -0.0293  0.6498  11.00000  0.05    0.22
Q10   1   0.9901 -0.0783  0.3429  11.00000  0.05    0.21
Q11   1   1.0000  0.0000  0.0000  10.50000  0.05    0.20
Q12   1   0.6762  0.3401  0.9801  11.00000  0.05    0.20
Q13   1   0.5569  0.5462  0.8562  11.00000  0.05    0.20
Q14   1   0.8269  0.1374  0.0448  11.00000  0.05    0.20
Q15   1   0.8778  0.0133  0.2672  11.00000  0.05    0.20
Q16   1   0.9007 -0.0584  0.6205  11.00000  0.05    0.19
Q17   1   0.7527  0.0452  0.9703  11.00000  0.05    0.19
Q18   1   0.6035  0.6005  0.8017  11.00000  0.05    0.19
Q19   1   0.9361 -0.0502  0.5195  11.00000  0.05    0.19
Q20   1   0.5288  0.4570  0.7831  11.00000  0.05    0.18
;
_shelx_res_checksum              69052

_shelx_hkl_file                  
;
 -27   0   1   -0.36 1.03005   1
 -27   0   2   5.045 0.74714   1
 -27   0   3    1.53 0.94357   1
 -27   0   4   12.69 1.26731   1
 -27   1   1    3.69 0.74692   1
 -27   1   2    3.79 0.72023   1
 -27   1   3  61.515 3.87867   1
 -27   2   2    0.44 0.86404   1
 -26   0   1    1.35 0.73718   1
 -26   0   2   7.385 0.91874   1
 -26   0   3    0.08 1.07922   1
 -26   0   4    3.01 1.06365   1
 -26   0   5   -0.09 0.89115   1
 -26   1   1 6.09838 1.07084   1
 -26   1   2 5.03848 0.74963   1
 -26   1   3 5.02796 0.63476   1
 -26   1   4 0.78199  0.6456   1
 -26   1   5   14.57 1.41835   1
 -26   2   1   7.525 1.05577   1
 -26   2   2 2.46912 0.73422   1
 -26   2   3 6.58317 0.72941   1
 -26   2   4   1.755 0.85211   1
 -26   3   1    0.94 1.41862   1
 -26   3   2   11.25 1.09767   1
 -26   3   3    1.72 1.36849   1
 -25   0   1  -0.135 1.15192   1
 -25   0   2    2.15 1.25911   1
 -25   0   3    1.83 1.40696   1
 -25   0   4   5.655 1.98898   1
 -25   0   5   0.115 0.82647   1
 -25   0   6    0.25 0.83776   1
 -25   1   1 6.13223 0.71892   1
 -25   1   2 4.01051 0.83308   1
 -25   1   3 19.3678 1.22642   1
 -25   1   4 34.7099 1.68701   1
 -25   1   5 6.67822 0.79036   1
 -25   2   1 14.5322 1.06712   1
 -25   2   2 2.71599 0.67844   1
 -25   2   3 1.20587 0.75958   1
 -25   2   4 1.26787 0.73156   1
 -25   2   5    1.77  1.5059   1
 -25   3   1   -0.34 1.68212   1
 -25   3   2  24.885 1.60129   1
 -25   3   3 1.62018 0.70809   1
 -25   3   4   40.66 2.31835   1
 -25   4   1   1.115 0.85079   1
 -25   4   2   0.825 0.85864   1
 -25   4   3    0.33 1.34721   1
 -24   0   1   0.345 1.01092   1
 -24   0   2   4.685 1.98835   1
 -24   0   3    0.08 1.53643   1
 -24   0   4  14.595 1.30423   1
 -24   0   5    0.61 0.97586   1
 -24   0   6  17.175  1.2475   1
 -24   1   1 4.44501 0.83051   1
 -24   1   2 15.4294 1.93059   1
 -24   1   3 2.19109 0.73155   1
 -24   1   4 0.44955 0.83112   1
 -24   1   5 10.5892 0.92495   1
 -24   1   6 9.68123 0.83525   1
 -24   2   1  52.475 6.67734   1
 -24   2   2 2.38477 0.73022   1
 -24   2   3  21.511 1.47644   1
 -24   2   4 27.5479 1.45721   1
 -24   2   5   4.125 1.25328   1
 -24   2   6-0.18019 1.11031   1
 -24   3   1   -0.14  1.8862   1
 -24   3   2 10.6321 1.73371   1
 -24   3   3 3.96379 0.69716   1
 -24   3   4 27.6843 2.15487   1
 -24   3   5    1.07 1.65934   1
 -24   4   1   31.97 2.95681   1
 -24   4   2   6.555 1.09717   1
 -24   4   3  6.5195  0.6526   1
 -24   4   4    4.49 0.90716   1
 -23   0   1    0.55 1.55566   1
 -23   0   2    4.17 1.58529   1
 -23   0   3   -2.38 1.67017   1
 -23   0   4   10.80 2.65009   1
 -23   0   5 0.27628 0.79907   1
 -23   0   6  12.205 1.18453   1
 -23   0   7    0.74 0.73116   1
 -23   1   1 12.5766 1.18897   1
 -23   1   2   8.915  1.3073   1
 -23   1   3 83.5577 3.57196   1
 -23   1   4 4.07499 0.77398   1
 -23   1   5 24.7386 1.70586   1
 -23   1   6  0.7807 0.77967   1
 -23   1   7    5.00 1.58589   1
 -23   2   1  52.785 5.48735   1
 -23   2   2   11.46 1.39955   1
 -23   2   3  5.0473 0.80925   1
 -23   2   4   0.975  1.5345   1
 -23   2   5 3.21131 1.09204   1
 -23   2   6 14.5758 1.03237   1
 -23   3   1 6.10675 0.99785   1
 -23   3   2 28.8824 2.27324   1
 -23   3   3 11.9606 1.07749   1
 -23   3   4 13.2151  0.8739   1
 -23   3   5    0.79 1.85587   1
 -23   3   6 0.32125 0.66173   1
 -23   4   1 85.2822 4.14234   1
 -23   4   2 7.50303 0.84774   1
 -23   4   3    9.64 0.86527   1
 -23   4   4    0.51 0.74062   1
 -23   4   5   12.65  1.2915   1
 -23   5   1 37.0596 2.34232   1
 -23   5   2 4.43129 0.72446   1
 -23   5   3   7.885 2.04734   1
 -22   0   1    1.58 2.91339   1
 -22   0   2    8.23 1.23808   1
 -22   0   3    2.00 1.88011   1
 -22   0   4  40.925 6.95275   1
 -22   0   5   -0.18    1.96   1
 -22   0   6   46.50 2.54745   1
 -22   0   7  -0.345 1.20252   1
 -22   1   1 0.53992 0.83551   1
 -22   1   2    3.95 1.24844   1
 -22   1   3 23.8735 2.24278   1
 -22   1   4 9.36405 1.08957   1
 -22   1   5 6.29669  0.8283   1
 -22   1   6 2.82199 0.73779   1
 -22   1   7  4.0043 0.62702   1
 -22   2   1 3.46074 0.78309   1
 -22   2   2 15.9843 1.03753   1
 -22   2   3 14.6417 1.09809   1
 -22   2   4   26.15 1.81883   1
 -22   2   5 23.1318 2.49205   1
 -22   2   6  10.605 1.30397   1
 -22   2   7   7.535 1.01691   1
 -22   3   1 1.07791   0.759   1
 -22   3   2  37.745 1.67064   1
 -22   3   3 1.09485 0.93667   1
 -22   3   4 5.92066 0.81174   1
 -22   3   5    1.30 1.18639   1
 -22   3   6    3.26 1.08537   1
 -22   4   1  24.055 2.13427   1
 -22   4   2 1.18266 0.77067   1
 -22   4   3   1.378 0.64398   1
 -22   4   4    9.86 1.05259   1
 -22   4   5   26.54 6.03915   1
 -22   4   6   0.165 0.81649   1
 -22   5   1  12.075 3.67485   1
 -22   5   2   20.24 1.71307   1
 -22   5   3 14.0119 1.07026   1
 -22   5   4 6.37472 0.81539   1
 -21   0   1-1.25166 1.64004   1
 -21   0   2 206.885 24.1861   1
 -21   0   3    0.15    1.96   1
 -21   0   4  63.735 12.3519   1
 -21   0   5   -0.26 1.59952   1
 -21   0   6  25.595 1.73846   1
 -21   0   7    0.79 0.96115   1
 -21   0   8   23.64 2.16161   1
 -21   1   1 45.2149 2.96372   1
 -21   1   2  51.965 3.26582   1
 -21   1   3 19.1188 1.26647   1
 -21   1   4 3.64501 0.83337   1
 -21   1   5 7.47009 0.88961   1
 -21   1   6 8.12703 1.04594   1
 -21   1   7 2.93385  0.6903   1
 -21   1   8    1.00 1.34718   1
 -21   2   1 69.8025 3.68604   1
 -21   2   2 54.3307 1.98696   1
 -21   2   3 4.50154 0.86131   1
 -21   2   4 11.6033 1.65732   1
 -21   2   5 12.4509 1.09474   1
 -21   2   6   3.175 1.22305   1
 -21   2   7  21.065 1.83362   1
 -21   3   1 86.9881  6.8411   1
 -21   3   2 127.235 4.81766   1
 -21   3   3 55.1912 2.19698   1
 -21   3   4 15.9081 1.22598   1
 -21   3   5 1.72862 0.95042   1
 -21   3   6    1.28 1.16061   1
 -21   3   7    0.70 0.85857   1
 -21   4   1   46.55   2.458   1
 -21   4   2   3.775 1.46493   1
 -21   4   3   20.56 1.29605   1
 -21   4   4   15.73 1.35243   1
 -21   4   5   13.11 1.41073   1
 -21   4   6   0.755 0.95871   1
 -21   5   1 3.74682 1.41316   1
 -21   5   2 45.6438 2.17126   1
 -21   5   3   5.735 1.18753   1
 -21   5   4 12.5776 1.03695   1
 -21   5   5 3.83928 0.74946   1
 -21   6   1   23.20 6.40276   1
 -21   6   2   11.37 2.01621   1
 -21   6   3   3.565 1.01273   1
 -20   0   1-0.69532 1.60657   1
 -20   0   2   0.945 1.20924   1
 -20   0   3    0.71 1.51325   1
 -20   0   4  184.24 8.94001   1
 -20   0   5    0.81 1.15278   1
 -20   0   6  39.095 2.25912   1
 -20   0   7    1.37 1.04991   1
 -20   0   8    6.40 1.59611   1
 -20   1   1 1.18612 0.63722   1
 -20   1   2 11.2815 1.10985   1
 -20   1   3 17.1481 1.64419   1
 -20   1   4 11.2139 0.95858   1
 -20   1   5 4.64783 0.74111   1
 -20   1   6 2.60042 1.03211   1
 -20   1   7 4.37121 0.75153   1
 -20   1   8    1.86 0.99486   1
 -20   2   1 39.3953 2.27115   1
 -20   2   2 4.29498 1.06206   1
 -20   2   3 50.7278 1.83635   1
 -20   2   4 9.95868 1.08976   1
 -20   2   5 10.7824 1.06779   1
 -20   2   6  42.275  2.4773   1
 -20   2   7   38.75 2.14626   1
 -20   2   8   12.62 1.78961   1
 -20   3   1  5.2692 0.72968   1
 -20   3   2 226.774 8.92034   1
 -20   3   3 0.54145 0.71547   1
 -20   3   4   0.905 1.29685   1
 -20   3   5    1.32 0.96989   1
 -20   3   6    2.02 0.83248   1
 -20   3   7    3.91 1.02288   1
 -20   4   1 15.4272 1.79963   1
 -20   4   2 2.79561 0.79559   1
 -20   4   3   74.73 3.90256   1
 -20   4   4 1.31981 0.83905   1
 -20   4   5 25.4256  1.4951   1
 -20   4   6 0.04722 1.22527   1
 -20   4   7   6.915 0.89523   1
 -20   5   1  0.0438 0.75785   1
 -20   5   2  107.60 4.85779   1
 -20   5   3 9.29755 0.97335   1
 -20   5   4 2.09326 0.73671   1
 -20   5   5    0.63 1.09145   1
 -20   5   6    1.74 0.87343   1
 -20   6   1 14.4453 1.03442   1
 -20   6   2  35.395 2.08526   1
 -20   6   3  18.313   1.872   1
 -20   6   4   4.805 1.05632   1
 -19   0   1 -0.0605 1.69976   1
 -19   0   2   48.41 8.28032   1
 -19   0   3   0.605 1.11279   1
 -19   0   4    5.79 1.19201   1
 -19   0   5   -0.06 1.64339   1
 -19   0   6    8.93 1.34653   1
 -19   0   7   -0.10 1.53513   1
 -19   0   8    4.04 1.66829   1
 -19   1   1  5.7148 0.65233   1
 -19   1   2 11.7008 1.72142   1
 -19   1   3 289.737 17.9887   1
 -19   1   4 0.80728 0.81484   1
 -19   1   5 4.53912  0.7357   1
 -19   1   6 0.47817 1.03999   1
 -19   1   7 14.5528 0.98877   1
 -19   1   8   3.695 1.14274   1
 -19   2   1 5.99451 0.84938   1
 -19   2   2 1.32629 1.15652   1
 -19   2   3 3.62757 0.72421   1
 -19   2   4 36.5362 1.75914   1
 -19   2   5 158.295 7.72546   1
 -19   2   6  1.6367 1.00182   1
 -19   2   7 0.26395 0.71216   1
 -19   2   8   2.075 0.89449   1
 -19   3   1 1.56791 0.85022   1
 -19   3   2 9.71682 0.92965   1
 -19   3   3 65.4527 2.27712   1
 -19   3   4 5.20825 0.99801   1
 -19   3   5   2.235 1.11072   1
 -19   3   6   1.255 0.93024   1
 -19   3   7    9.95 1.32653   1
 -19   3   8   19.33 2.02115   1
 -19   4   1 16.9156 1.54565   1
 -19   4   2 17.6426 1.63181   1
 -19   4   3    6.75 1.92629   1
 -19   4   4 13.8319 2.03824   1
 -19   4   5 114.989 5.08734   1
 -19   4   6 9.19187 1.00766   1
 -19   4   7   15.31 1.98061   1
 -19   5   1 47.5718 4.05112   1
 -19   5   2 3.33842 0.79487   1
 -19   5   3 2.72502 0.73443   1
 -19   5   4 36.7007  2.2946   1
 -19   5   5   2.785 1.22192   1
 -19   5   6  0.1805 0.70498   1
 -19   6   1 3.48567  0.7172   1
 -19   6   2 20.4035  1.2063   1
 -19   6   3 14.1767 0.84871   1
 -19   6   4 21.7669 1.20693   1
 -19   6   5   16.60 1.22618   1
 -19   7   1  13.305 1.49275   1
 -19   7   2    1.50 0.79911   1
 -18   0   1   0.075 1.42129   1
 -18   0   2 373.645 28.5003   1
 -18   0   3    0.03 1.10307   1
 -18   0   4   16.38  2.0669   1
 -18   0   5    0.48 1.13388   1
 -18   0   6  36.025  2.1229   1
 -18   0   7    1.01 1.45673   1
 -18   0   8   23.54 2.47469   1
 -18   0   9    0.03 1.22561   1
 -18   1   1 88.2477 3.22752   1
 -18   1   2 8.40238 0.76616   1
 -18   1   3 352.081 13.6032   1
 -18   1   4 13.4814  0.8513   1
 -18   1   5 2.10186 0.81275   1
 -18   1   6 0.50674 1.04145   1
 -18   1   7 41.4017 1.96181   1
 -18   1   8    6.54 2.70313   1
 -18   2   1  163.84 5.58171   1
 -18   2   2 260.158 13.2425   1
 -18   2   3 2.80531  0.7984   1
 -18   2   4 10.9193  0.9318   1
 -18   2   5 80.9033 3.20087   1
 -18   2   6 19.7112 1.14873   1
 -18   2   7 16.1158 1.02162   1
 -18   2   8    5.76 1.99612   1
 -18   3   1 0.80209 0.63365   1
 -18   3   2 105.143 3.46558   1
 -18   3   3 81.2799 3.27866   1
 -18   3   4    4.99 0.86218   1
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   0   1   9   64.07 3.28994   1
   0   1  10   12.52 1.33003   1
   0   2   0 9999.00 864.864   1
   0   2   1 91.3713 3.42013   1
   0   2   2   11.94 1.87899   1
   0   2   3 378.973 12.9966   1
   0   2   4 57.9153 2.05624   1
   0   2   5 2.70426 0.58796   1
   0   2   6  34.433 1.22109   1
   0   2   7 11.2586 1.01031   1
   0   2   8 131.327 4.34672   1
   0   2   9 25.1637 2.04564   1
   0   2  10    4.06 1.12675   1
   0   3   0    0.47 1.07708   1
   0   3   1 271.825 9.24742   1
   0   3   2 166.581 8.01674   1
   0   3   3  398.90 13.3765   1
   0   3   4 98.2158 2.87283   1
   0   3   5 13.8944 0.65287   1
   0   3   6  49.745 1.99202   1
   0   3   7 0.85417 0.61212   1
   0   3   8 92.6704 4.18786   1
   0   3   9   9.735  1.1734   1
   0   4   0   66.20  2.8062   1
   0   4   1 22.2682 1.01502   1
   0   4   2 0.89039  0.5862   1
   0   4   3 4.73618  0.4842   1
   0   4   4 14.0004 0.78931   1
   0   4   5 81.2458 2.71759   1
   0   4   6 8.37955  0.8559   1
   0   4   7 7.40653 0.89038   1
   0   4   8 3.59431 0.78775   1
   0   4   9    8.40 2.09725   1
   0   5   0-0.62795 1.21086   1
   0   5   1 26.1584 1.17784   1
   0   5   2 156.781 6.02536   1
   0   5   3 57.8416 2.03159   1
   0   5   4  22.575 1.32321   1
   0   5   5 106.077 4.00284   1
   0   5   6 6.85561 1.59912   1
   0   5   7 5.38183 0.96167   1
   0   5   8 90.4416 4.22538   1
   0   6   0  103.53 5.57694   1
   0   6   1    4.14 0.85727   1
   0   6   2 70.3081 3.12569   1
   0   6   3    4.32 1.30287   1
   0   6   4    2.14 1.10302   1
   0   6   5 1.48432 0.85998   1
   0   6   6    3.02 0.96339   1
   0   6   7 9.88228 0.98795   1
   0   6   8   8.935 0.97406   1
   0   7   0    4.90 1.53078   1
   0   7   1   25.55 1.49943   1
   0   7   2  37.555 1.88597   1
   0   7   3   96.31  17.884   1
   0   7   4   2.175 1.08977   1
   0   7   5   37.33 2.09299   1
   0   7   6    1.79 1.23759   1
   0   7   7   20.69 2.77705   1
   0   8   0  134.57  8.6213   1
   0   8   1  40.535 2.06731   1
   0   8   2    9.42 1.70874   1
   0   8   3    7.48  1.6657   1
   0   8   4   13.95 1.83816   1
   0   8   5    1.75 0.91966   1
   0   9   0    1.65 1.10862   1
   0   9   1    9.43   1.381   1
   0   9   2   4.925 0.83097   1
   0   9   3    6.46 0.83882   1
   0   9   4    5.71 1.60061   1
   1   0   1    0.50 0.87717   1
   1   0   2  382.72 13.5608   1
   1   0   3   0.015 0.77871   1
   1   0   4 31.9439 1.15252   1
   1   0   5 0.27793 0.57835   1
   1   0   6 1.53544   0.657   1
   1   0   7 0.89039 1.21078   1
   1   0   8  141.99 9.69629   1
   1   0   9    0.56  1.0057   1
   1   0  10   49.49   3.718   1
   1   1   0 127.348 5.47295   1
   1   1   1 386.067 11.4468   1
   1   1   2  568.13  17.122   1
   1   1   3 472.485 16.4325   1
   1   1   4 1.36148 0.41163   1
   1   1   5 385.622 11.5751   1
   1   1   6 3.75876 0.74498   1
   1   1   7 112.888 3.67963   1
   1   1   8 27.2556 1.26802   1
   1   1   9 39.2369 1.79725   1
   1   1  10    0.44 1.01826   1
   1   2   0 772.815 18.7873   1
   1   2   1 23.2878 1.34036   1
   1   2   2  128.01 7.45542   1
   1   2   3  4.6681 1.06069   1
   1   2   4 9.75174 1.09459   1
   1   2   5 1.10397 0.47344   1
   1   2   6 21.0835 0.85489   1
   1   2   7   27.76 1.21945   1
   1   2   8 7.86757 0.96108   1
   1   2   9 3.42747 1.05208   1
   1   3   0 100.581 3.56107   1
   1   3   1 83.7306  3.2662   1
   1   3   2 364.948  13.508   1
   1   3   3  576.98 16.0369   1
   1   3   4 2.30726 0.46711   1
   1   3   5  1.7554 0.42886   1
   1   3   6  96.972 3.33871   1
   1   3   7  29.658 1.46141   1
   1   3   8 49.9645 2.26129   1
   1   3   9   13.29 1.73032   1
   1   4   0 78.3196  4.6473   1
   1   4   1 107.405 3.78607   1
   1   4   2 56.2775 3.03375   1
   1   4   3 32.8406 1.04813   1
   1   4   4 25.6379 0.88425   1
   1   4   5 15.2157 0.99025   1
   1   4   6 10.3402 0.89719   1
   1   4   7 9.28354 1.13508   1
   1   4   8 1.65937 0.89768   1
   1   4   9   19.24 1.33204   1
   1   5   0 5.47251   0.567   1
   1   5   1   5.015 1.21175   1
   1   5   2 155.608 5.45825   1
   1   5   3 180.709 5.96394   1
   1   5   4 8.12891 0.82694   1
   1   5   5 7.65227 0.92536   1
   1   5   6   12.35  1.2383   1
   1   5   7 9.90672 0.92349   1
   1   5   8 49.1501 2.02876   1
   1   6   0  66.445 2.77142   1
   1   6   1  31.675 1.55203   1
   1   6   2 162.335 12.7693   1
   1   6   3    7.47 1.06922   1
   1   6   4  20.065 3.33147   1
   1   6   5 1.10704  0.8574   1
   1   6   6 3.88947 0.76451   1
   1   6   7  9.6565 0.92946   1
   1   6   8    4.92  1.1896   1
   1   7   0   90.63 3.93731   1
   1   7   1   0.445 0.96131   1
   1   7   2   12.55 3.25874   1
   1   7   3   95.15 5.88883   1
   1   7   4   1.095  1.4921   1
   1   7   5   52.53 8.04743   1
   1   7   6   29.10 1.68676   1
   1   7   7    5.57 0.96717   1
   1   8   0    3.51 2.03722   1
   1   8   1    3.22  2.0371   1
   1   8   2  80.105 3.81506   1
   1   8   3    2.84 1.53069   1
   1   8   4    4.77 1.60188   1
   1   8   5    2.43 1.38646   1
   1   9   0    8.04 1.31397   1
   1   9   1    4.95 1.22493   1
   1   9   2   14.46 2.65444   1
   1   9   3   12.61 2.65209   1
   1   9   4   14.78 3.13414   1
   2   0   0  60.885 3.50378   1
   2   0   1    2.37 1.21179   1
   2   0   2   88.77 5.58173   1
   2   0   3    4.91 1.20893   1
   2   0   4 753.664 22.0334   1
   2   0   5-0.29423  1.1826   1
   2   0   6 116.016 4.17173   1
   2   0   7 0.56758 1.56684   1
   2   0   8   19.16 2.05888   1
   2   0   9   0.725 0.98192   1
   2   0  10   20.59 1.90948   1
   2   1   0 210.815  8.1565   1
   2   1   1 749.461 18.2218   1
   2   1   2 7.73983 0.85544   1
   2   1   3 669.565 21.6925   1
   2   1   4 219.533 5.90593   1
   2   1   5 212.888 7.17973   1
   2   1   6 5.08065 0.75193   1
   2   1   7 1.41019 1.00002   1
   2   1   8 7.62909 1.13676   1
   2   1   9 1.44502 0.69202   1
   2   1  10    4.58 1.14098   1
   2   2   0 77.5281 5.27566   1
   2   2   1 4269.98 103.512   1
   2   2   2   37.09 7.34906   1
   2   2   3  347.84 16.3332   1
   2   2   4 44.6818 1.42697   1
   2   2   5 24.4884 0.90843   1
   2   2   6 0.55481 0.58392   1
   2   2   7 51.2849 1.63825   1
   2   2   8  45.077 3.27782   1
   2   2   9 45.2546 3.59741   1
   2   3   0 9.09214 1.25636   1
   2   3   1 471.785 16.5436   1
   2   3   2 162.975 5.42299   1
   2   3   3  21.577 0.82736   1
   2   3   4 415.173 13.0935   1
   2   3   5 11.2595 0.73734   1
   2   3   6 5.77878 0.61324   1
   2   3   7 17.3537   0.804   1
   2   3   8 24.5698 1.14628   1
   2   3   9    1.00 1.34994   1
   2   4   0 22.1421 0.91642   1
   2   4   1  365.05 10.7694   1
   2   4   2  112.95 4.37618   1
   2   4   3 0.60424 0.40318   1
   2   4   4  1.0579 0.50375   1
   2   4   5 112.418 4.91732   1
   2   4   6  1.4657 0.72209   1
   2   4   7 29.8215 1.24282   1
   2   4   8 10.9423 1.04426   1
   2   4   9  31.955  1.8709   1
   2   5   0 151.747 4.69053   1
   2   5   1    6.56 1.27169   1
   2   5   2  487.27 19.0366   1
   2   5   3  2.1162 0.67754   1
   2   5   4 142.045  5.2414   1
   2   5   5 102.822 3.93537   1
   2   5   6   0.495 1.27989   1
   2   5   7 5.37563 0.67852   1
   2   5   8 27.9292 1.35536   1
   2   6   0    6.32 0.89358   1
   2   6   1   14.94 1.62687   1
   2   6   2   16.30 1.83724   1
   2   6   3  -0.615 1.36362   1
   2   6   4 8.86759 1.14497   1
   2   6   5 1.16604 0.86415   1
   2   6   6 2.43785 0.70701   1
   2   6   7 1.17676 0.65617   1
   2   7   0  25.005 1.94277   1
   2   7   1   8.715 1.05659   1
   2   7   2  373.25 20.6094   1
   2   7   3 194.425 10.4266   1
   2   7   4   14.27 1.99528   1
   2   7   5   49.98 5.54376   1
   2   7   6 10.4722 1.30776   1
   2   8   0 9.16437 1.09627   1
   2   8   1 6.48808 1.56828   1
   2   8   2 37.9722  1.6613   1
   2   8   3   2.395 0.93977   1
   2   8   4   10.47 1.72066   1
   2   8   5   0.165 0.84718   1
   2   9   0   42.10 3.00243   1
   2   9   1    4.44 1.15034   1
   2   9   2   31.15 8.35838   1
   2   9   3  23.135   3.674   1
   3   0   0    0.57 0.93087   1
   3   0   1    2.66 1.40025   1
   3   0   2 2229.39 111.629   1
   3   0   3    4.27 1.11865   1
   3   0   4 328.282 13.9425   1
   3   0   5 0.26739 0.95823   1
   3   0   6  56.463 2.17237   1
   3   0   7  -0.765    4.15   1
   3   0   8  126.73  6.0899   1
   3   0   9    1.20 1.30122   1
   3   1   0  205.18 9.05779   1
   3   1   1 8613.82 208.626   1
   3   1   2 83.5681 3.04832   1
   3   1   3 19.5933 0.94048   1
   3   1   4 3.02786 0.44322   1
   3   1   5 177.898 6.54095   1
   3   1   6 80.4628 3.51151   1
   3   1   7 2.70695  0.9307   1
   3   1   8 9.21309  0.9633   1
   3   1   9 10.0778  0.6768   1
   3   2   0  130.26   5.901   1
   3   2   1 1764.52 41.9924   1
   3   2   2   46.10 2.28897   1
   3   2   3 37.7424 2.09577   1
   3   2   4 354.815 10.5081   1
   3   2   5 49.0568 1.52452   1
   3   2   6 87.7448 2.67499   1
   3   2   7 5.45735 0.63657   1
   3   2   8 3.68146 0.78928   1
   3   2   9  38.115 7.23058   1
   3   3   0 194.098 6.36464   1
   3   3   1 1283.80 36.5002   1
   3   3   2 3.54456 0.55681   1
   3   3   3 61.1255 1.77005   1
   3   3   4 172.694 5.27494   1
   3   3   5 47.7534 1.69389   1
   3   3   6 118.149 3.66084   1
   3   3   7 4.23248 0.68785   1
   3   3   8 4.83532 0.65768   1
   3   3   9    3.47  1.3855   1
   3   4   0    0.99 0.52356   1
   3   4   1  658.60  20.056   1
   3   4   2 3.65673 0.62029   1
   3   4   3 14.4735 0.72271   1
   3   4   4 32.6214 1.15339   1
   3   4   5 2.00246 0.61361   1
   3   4   6 1.03815 1.03393   1
   3   4   7 15.6674 0.98876   1
   3   4   8 12.9301 0.93779   1
   3   4   9   48.38 2.67356   1
   3   5   0 207.917 7.30578   1
   3   5   1    1.97 1.19016   1
   3   5   2 56.7654 2.52494   1
   3   5   3 8.15431 0.97952   1
   3   5   4 104.839 4.10206   1
   3   5   5 9.29388 0.98745   1
   3   5   6 44.1534 1.93085   1
   3   5   7 39.0437 1.62167   1
   3   5   8 4.82377 0.77858   1
   3   6   0   5.225 1.40957   1
   3   6   1   24.62 1.95556   1
   3   6   2    2.89 1.50028   1
   3   6   3  10.085 1.97926   1
   3   6   4 9.40126 0.93057   1
   3   6   5 6.25957  0.9175   1
   3   6   6  23.477 1.30842   1
   3   6   7 1.07344 0.65201   1
   3   7   0 16.4431 0.94869   1
   3   7   1  50.925 2.38061   1
   3   7   2   13.99 1.21687   1
   3   7   3   68.54 3.18756   1
   3   7   4    5.26 1.76219   1
   3   7   5  10.345 2.02188   1
   3   7   6   1.145 0.93369   1
   3   8   0   27.25 1.47645   1
   3   8   1 21.8259 1.13483   1
   3   8   2 1.86339 0.72626   1
   3   8   3  10.265 1.05897   1
   3   8   4    0.49 1.44579   1
   3   8   5   6.575 0.92151   1
   3   9   0  106.18 7.46772   1
   3   9   1    2.09 1.09472   1
   3   9   2   9.145 1.80891   1
   3   9   3  10.275 2.52959   1
   4   0   0    4.26  1.1919   1
   4   0   1   -0.40 1.62328   1
   4   0   2  389.13 19.7276   1
   4   0   3   -0.54 1.10547   1
   4   0   4  886.80 35.6127   1
   4   0   5-0.89791 1.22561   1
   4   0   6  117.24 4.87374   1
   4   0   7    1.61 1.23063   1
   4   0   8  216.51 11.4063   1
   4   0   9   0.305 0.95857   1
   4   1   0  219.86 12.3106   1
   4   1   1 824.185 20.0372   1
   4   1   2 488.187 14.7046   1
   4   1   3 10.4558 0.59316   1
   4   1   4 16.0859 0.80724   1
   4   1   5 108.373  3.5267   1
   4   1   6 2.72346 0.70867   1
   4   1   7   4.671 0.88732   1
   4   1   8 13.6193 0.88282   1
   4   1   9 0.73009 0.64803   1
   4   2   0  515.15 26.0936   1
   4   2   1 511.254 14.3788   1
   4   2   2  46.985 2.32021   1
   4   2   3  108.69 3.25765   1
   4   2   4  381.66 11.3059   1
   4   2   5 55.2496 1.76929   1
   4   2   6  16.308 1.12599   1
   4   2   7  28.036 1.06409   1
   4   2   8 74.0131 2.81098   1
   4   2   9  31.135 5.50214   1
   4   3   0 3.49602 1.04055   1
   4   3   1 3.82129 1.11271   1
   4   3   2 710.548 22.4537   1
   4   3   3 64.5574 1.86357   1
   4   3   4 20.6719 0.78757   1
   4   3   5 5.64834  0.7353   1
   4   3   6 151.153  4.7125   1
   4   3   7 10.3795 0.78439   1
   4   3   8 6.98036 0.84057   1
   4   3   9   8.295 2.96568   1
   4   4   0 0.57573 0.56171   1
   4   4   1 13.1982 0.59728   1
   4   4   2 32.1528 1.09319   1
   4   4   3 12.8773 0.75051   1
   4   4   4 4.26714 0.69071   1
   4   4   5 6.59122 0.71253   1
   4   4   6 16.8826 0.99308   1
   4   4   7 6.29601 0.70224   1
   4   4   8   1.345 1.06493   1
   4   5   0   0.495  0.6568   1
   4   5   1 54.0105 1.98545   1
   4   5   2  249.54 10.3971   1
   4   5   3 325.653 10.8499   1
   4   5   4 28.9134 1.20292   1
   4   5   5 7.54325 0.76585   1
   4   5   6 54.2196 2.08796   1
   4   5   7 23.6826 1.61726   1
   4   5   8 0.49016 0.71246   1
   4   6   0   81.36 11.4709   1
   4   6   1   74.19 4.17642   1
   4   6   2    0.24    1.54   1
   4   6   3  -0.655    2.39   1
   4   6   4 62.6833 3.40644   1
   4   6   5  0.8425 0.94368   1
   4   6   6 37.1772 2.90339   1
   4   6   7    1.93 2.50334   1
   4   7   0 24.2562 1.93228   1
   4   7   1   84.58 3.75457   1
   4   7   2  54.135 2.55838   1
   4   7   3   33.27 2.59632   1
   4   7   4    1.14 1.02956   1
   4   7   5   11.24 1.16434   1
   4   7   6   0.725 0.91271   1
   4   8   0   2.475 0.91306   1
   4   8   1 10.8832 0.86586   1
   4   8   2 9.56942 0.96352   1
   4   8   3 1.34065 0.70873   1
   4   8   4   20.14 2.03305   1
   4   8   5    3.90  0.8583   1
   4   9   0   46.10 3.30334   1
   4   9   1    1.78 1.14606   1
   4   9   2    0.22 0.82755   1
   4   9   3    1.17  0.8236   1
   5   0   0   31.57 2.96274   1
   5   0   1   -0.37 1.77914   1
   5   0   2 106.395 7.92346   1
   5   0   3 0.05961 0.49761   1
   5   0   4 575.749 17.8724   1
   5   0   5 0.01678 0.72286   1
   5   0   6  173.04 12.5904   1
   5   0   7    0.35 1.09997   1
   5   0   8    1.35 1.27297   1
   5   0   9   0.825 0.98893   1
   5   1   0  858.71 43.2412   1
   5   1   1 558.656 15.8267   1
   5   1   2 64.2456  2.6153   1
   5   1   3 300.483 8.57139   1
   5   1   4 6.52159 0.52843   1
   5   1   5 196.136 7.80853   1
   5   1   6 9.69663 0.92378   1
   5   1   7 2.47985 0.78431   1
   5   1   8 3.18149 0.74692   1
   5   1   9 6.83557 0.86156   1
   5   2   0  35.165  2.0959   1
   5   2   1 134.539 6.83105   1
   5   2   2 33.6382 1.72193   1
   5   2   3 77.3818  2.1413   1
   5   2   4 260.829 7.44682   1
   5   2   5 2.21923 0.47344   1
   5   2   6 1.65156 0.56598   1
   5   2   7 11.0906 0.75933   1
   5   2   8   6.005 1.14038   1
   5   2   9 60.1773 3.79259   1
   5   3   0  122.58 5.50051   1
   5   3   1 32.8441   1.377   1
   5   3   2 582.914 15.8118   1
   5   3   3 65.8752 1.97234   1
   5   3   4 91.7938 2.72354   1
   5   3   5 107.729 3.77572   1
   5   3   6 4.57589 0.79672   1
   5   3   7 1.41514 0.74166   1
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   7   1   1 624.475 19.9604   1
   7   1   2 3.98898 0.66866   1
   7   1   3 51.3076 1.46924   1
   7   1   4 37.4571  1.3842   1
   7   1   5 46.8821 1.67387   1
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   7   2   3 297.413 8.22383   1
   7   2   4  60.251 1.67554   1
   7   2   5 33.7735 1.07689   1
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   7   2   7 129.994 5.56488   1
   7   2   8   2.735  1.0419   1
   7   2   9 15.4658 0.81818   1
   7   3   0 40.7279 1.39946   1
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   7   3   6 35.0719 1.28211   1
   7   3   7 1.56648 0.89199   1
   7   3   8 29.1072 1.78877   1
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   7   4   2 43.2484 1.50569   1
   7   4   3 99.5327 3.72885   1
   7   4   4 175.364 5.38795   1
   7   4   5 109.428 3.28924   1
   7   4   6 36.5637 1.33883   1
   7   4   7   69.08 7.63048   1
   7   4   8    5.38 0.93263   1
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   7   5   3 80.8269 2.73375   1
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   7   6   3 323.409 20.0856   1
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   8   0   1    2.16 1.62733   1
   8   0   2 29.6298 1.27269   1
   8   0   3 0.80043 0.46374   1
   8   0   4 363.915 15.4843   1
   8   0   5    0.63  0.9085   1
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   8   0   7    2.95 1.70026   1
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   8   1   2 2.58167 0.47765   1
   8   1   3 200.102  5.2751   1
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   8   2   4 61.4571   1.811   1
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   8   3   5 1.79247  0.6026   1
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   8   3   7 3.54933 0.94967   1
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   8   4   4 84.6933 2.62034   1
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   9   0   2 108.606 3.26214   1
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   9   0   4  90.255 8.22118   1
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   9   0   8   43.52 2.35356   1
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   9   1   7 90.4627 3.80604   1
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   9   2   2 28.6108 0.91449   1
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   9   3   4 5.84692 0.58203   1
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   9   3   6 92.6364 3.30012   1
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   9   4   0 80.1769  3.3983   1
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   9   4   3 26.3099 1.62018   1
   9   4   4 25.2619 1.54766   1
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   9   4   6 7.38581 0.73803   1
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   9   5   3 144.977 4.74313   1
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   9   5   5 33.8214 1.47769   1
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   9   7   3    7.93  1.5228   1
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  11   1   4 1.35424 1.22433   1
  11   1   5 164.026 6.18903   1
  11   1   6 3.58193 1.25157   1
  11   1   7 29.6384 1.45899   1
  11   1   8 16.8018 0.91349   1
  11   2   0 218.343 6.38574   1
  11   2   1 154.098 4.89713   1
  11   2   2 21.4112 0.71296   1
  11   2   3 44.3143 1.35382   1
  11   2   4 20.4103 0.91537   1
  11   2   5 113.466 4.88469   1
  11   2   6 3.30638 1.12836   1
  11   2   7 0.56694 0.81237   1
  11   2   8 0.82661 0.77199   1
  11   3   0  1.6357 0.43867   1
  11   3   1  89.594 3.47995   1
  11   3   2  39.458 1.80083   1
  11   3   3 81.7606 2.70321   1
  11   3   4  1.7193 0.59841   1
  11   3   5 6.96209  0.6649   1
  11   3   6 64.8782   2.582   1
  11   3   7 1.79619 0.78187   1
  11   3   8   14.55 1.29342   1
  11   4   0 1.21783 0.59036   1
  11   4   1 1.14914 0.72004   1
  11   4   2 68.4386 3.51952   1
  11   4   3 413.228 15.3543   1
  11   4   4 16.2246 0.84743   1
  11   4   5 8.32769  0.8684   1
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  11   4   7    2.17 0.82476   1
  11   5   0 0.94276 1.19433   1
  11   5   1 8.85293 0.88076   1
  11   5   2 22.6665 1.06298   1
  11   5   3 160.539 6.10516   1
  11   5   4 20.4011 1.49958   1
  11   5   5 34.3615 2.27739   1
  11   5   6   0.885 2.59512   1
  11   5   7    1.88 1.20154   1
  11   6   0 77.5805 2.97433   1
  11   6   1   2.235 2.24181   1
  11   6   2    1.39 1.05172   1
  11   6   3 77.7172 4.55879   1
  11   6   4 51.5249 2.31613   1
  11   6   5 1.38931 0.79998   1
  11   6   6    5.39 0.79615   1
  11   7   0  24.465 1.55722   1
  11   7   1   15.01 1.18728   1
  11   7   2  4.7336 0.80129   1
  11   7   3   5.085 2.14404   1
  11   7   4   27.90 1.47679   1
  11   7   5   56.98 4.12621   1
  11   8   0    6.44 0.98368   1
  11   8   1 42.4033 2.29596   1
  11   8   2 2.32325 0.69542   1
  11   8   3    1.10  0.5921   1
  12   0   0  777.54 23.7219   1
  12   0   1 1.84218 0.55862   1
  12   0   2 107.495 3.46388   1
  12   0   3 0.31743 0.50807   1
  12   0   4 104.342 3.50532   1
  12   0   5 1.92046 0.85497   1
  12   0   6 55.5421 4.19199   1
  12   0   7 1.96457 1.10427   1
  12   0   8  21.455 1.48745   1
  12   1   0  17.286 0.97584   1
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  12   1   2 24.3758 0.80142   1
  12   1   3 37.1991 1.17867   1
  12   1   4 19.0339 0.82329   1
  12   1   5 5.81443 1.57846   1
  12   1   6  47.062 1.80981   1
  12   1   7 109.485 4.84114   1
  12   1   8-0.17804 1.28792   1
  12   2   0 120.452 4.57624   1
  12   2   1 10.5349 0.58637   1
  12   2   2 36.6865  1.1222   1
  12   2   3 81.7294 2.46382   1
  12   2   4 72.0962 2.36841   1
  12   2   5 6.22949 0.78824   1
  12   2   6 51.7832 2.10629   1
  12   2   7 1.72913 0.80005   1
  12   2   8 8.47118 1.07212   1
  12   3   0 1.26224  0.4725   1
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  12   4   0 1.13066 0.63318   1
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  12   5   4-0.17741  2.2795   1
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  12   7   4   12.07 0.98721   1
  12   8   0   26.35 2.14797   1
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  12   8   2 1.67788 1.07723   1
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  13   0   1 1.22175 0.48229   1
  13   0   2 290.567 9.69537   1
  13   0   3-0.57994 1.17176   1
  13   0   4 53.8726  3.1539   1
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  13   0   6 160.886 8.94033   1
  13   0   7-0.52468 2.88476   1
  13   0   8   47.76 3.56683   1
  13   1   0 50.0802 1.59972   1
  13   1   1 30.9353 1.00157   1
  13   1   2 1.33418 0.41617   1
  13   1   3 144.376  4.1814   1
  13   1   4 115.628 4.80899   1
  13   1   5 20.2878  1.0188   1
  13   1   6 5.85325 0.95014   1
  13   1   7  61.773 2.59786   1
  13   1   8    0.77 1.03945   1
  13   2   0 47.6858 1.46915   1
  13   2   1 48.3771  1.5407   1
  13   2   2 57.4651 1.66362   1
  13   2   3 5.89652 0.70277   1
  13   2   4 117.244 3.82041   1
  13   2   5 1.41926 0.68143   1
  13   2   6 2.22094 0.98657   1
  13   2   7   1.535 0.99895   1
  13   3   0 1.41001 0.47524   1
  13   3   1  0.4514  0.4451   1
  13   3   2 0.67049 0.61508   1
  13   3   3 54.7259 2.04261   1
  13   3   4 274.723 10.6593   1
  13   3   5  2.5269 0.93954   1
  13   3   6 56.9346 2.28928   1
  13   3   7 0.71703 0.66043   1
  13   4   0 19.0149 0.86173   1
  13   4   1 118.319 3.97622   1
  13   4   2 4.57238  0.6869   1
  13   4   3 23.6806 1.80623   1
  13   4   4   15.22 1.11506   1
  13   4   5 1.97298 1.27088   1
  13   4   6 0.70627 0.57632   1
  13   4   7   14.30 1.77262   1
  13   5   0-0.26896 1.49473   1
  13   5   1 27.3857  1.3885   1
  13   5   2 3.38168 0.66204   1
  13   5   3 29.5387  1.7582   1
  13   5   4 92.9564 3.28327   1
  13   5   5    1.91 1.03184   1
  13   5   6  14.775 1.45431   1
  13   6   0 70.5253  2.7682   1
  13   6   1    8.12 1.05625   1
  13   6   2  23.815 1.63615   1
  13   6   3 11.3722 0.90375   1
  13   6   4 24.3108 1.96995   1
  13   6   5    3.65 0.90276   1
  13   7   0 1.89676 0.71493   1
  13   7   1 0.68957  0.7704   1
  13   7   2  13.135 1.42239   1
  13   7   3   0.985  0.8442   1
  13   7   4    0.92 1.04276   1
  13   8   0  18.565 2.87879   1
  13   8   1 13.7826  1.3231   1
  13   8   2 30.2796  1.4673   1
  14   0   0 53.9625 1.79843   1
  14   0   1 0.71193 0.48842   1
  14   0   2 253.051 8.53114   1
  14   0   3-0.07935 1.25994   1
  14   0   4 247.826 12.6119   1
  14   0   5 0.72822 1.08666   1
  14   0   6 29.9259  3.0427   1
  14   0   7   1.205 1.04053   1
  14   1   0 22.8223 0.87013   1
  14   1   1 17.4187 0.67799   1
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  14   1   3 72.2423 2.31208   1
  14   1   4 57.4686 1.92376   1
  14   1   5 16.1466 1.18626   1
  14   1   6 2.81873 1.01073   1
  14   1   7 26.1074 1.61171   1
  14   2   0 125.297 3.67812   1
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  14   3   5-0.05076 2.50657   1
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  14   3   7   0.845 1.12438   1
  14   4   0 10.6565 0.73369   1
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  14   4   4  70.015 3.34034   1
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  14   5   4 32.5882 2.48923   1
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  19   1   5 0.73773 0.75589   1
  19   1   6    2.50 2.17825   1
  19   2   0 60.0197  2.1915   1
  19   2   1 18.1856 0.80896   1
  19   2   2 23.6192 1.42937   1
  19   2   3 1.18447 0.83212   1
  19   2   4 1.38716 1.64872   1
  19   2   5 15.5989  1.9803   1
  19   3   0 53.7361 2.05641   1
  19   3   1 6.97349 0.97255   1
  19   3   2 56.9172 2.05219   1
  19   3   3 2.32111 0.85802   1
  19   3   4  6.1625 0.84034   1
  19   3   5 2.75216 0.82925   1
  19   4   0  12.195  1.2955   1
  19   4   1 0.76457 0.84967   1
  19   4   2 2.92473 0.82865   1
  19   4   3  4.5762 1.00056   1
  19   4   4-0.75091  2.1686   1
  19   5   0 12.7047 1.14106   1
  19   5   1   12.46 1.51196   1
  19   5   2   45.27 2.34644   1
  19   5   3   40.92 3.03979   1
  19   5   4    6.58 1.11326   1
  19   6   0 3.78304 0.72734   1
  19   6   1 6.27296 0.84043   1
  19   6   2   6.185 1.19901   1
  19   7   0    2.65  0.7038   1
  20   0   0 2.15321 0.90874   1
  20   0   1 0.83466 0.79049   1
  20   0   2 32.8482 2.44484   1
  20   0   3-0.53022 1.26013   1
  20   0   4   14.10 1.57098   1
  20   0   5   -0.23 1.05457   1
  20   1   0 7.14885 0.74613   1
  20   1   1 63.8346  2.3383   1
  20   1   2 9.61673  1.0537   1
  20   1   3 25.1908 1.44388   1
  20   1   4 2.41573 0.78748   1
  20   1   5 1.46925 0.71363   1
  20   2   0 5.61889 0.60634   1
  20   2   1 7.70711 0.69834   1
  20   2   2 4.84482 0.68514   1
  20   2   3 2.95202 0.83728   1
  20   2   4  15.953 1.14559   1
  20   2   5 16.3955 1.19126   1
  20   3   0 1.15142  0.6305   1
  20   3   1 13.3103 1.02171   1
  20   3   2 12.1593 2.12987   1
  20   3   3 11.5844 1.26723   1
  20   3   4    3.01 1.19396   1
  20   4   0   14.78 2.96493   1
  20   4   1 0.07769 0.83178   1
  20   4   2 7.06376 0.84985   1
  20   4   3 4.30005 0.93976   1
  20   4   4   -0.59 1.38951   1
  20   5   0 16.4918 2.03228   1
  20   5   1   46.48 5.15794   1
  20   5   2   43.98 2.63885   1
  20   5   3   20.63 1.88172   1
  20   6   0 0.30192 0.62351   1
  20   6   1 12.9044 0.81456   1
  21   0   0 7.83468 1.00096   1
  21   0   1 1.42456 1.07948   1
  21   0   2 4.18577 0.91396   1
  21   0   3 0.87422  0.7315   1
  21   0   4  22.165 4.20776   1
  21   0   5    1.19 1.33928   1
  21   1   0 21.8795 1.17688   1
  21   1   1 78.7976 2.94521   1
  21   1   2-0.04173 1.99548   1
  21   1   3 13.8751 0.97105   1
  21   1   4    4.34  1.3735   1
  21   1   5   3.185 2.08657   1
  21   2   0 12.1617 0.76907   1
  21   2   1 30.0306 1.70055   1
  21   2   2 0.93103 0.99435   1
  21   2   3 3.62664 1.33992   1
  21   2   4 2.61627 0.79003   1
  21   3   0 78.3853 2.80787   1
  21   3   1 4.10918 0.73242   1
  21   3   2 2.10097 1.56299   1
  21   3   3    2.97 1.24917   1
  21   3   4   9.935 1.90859   1
  21   4   0  11.185 1.41464   1
  21   4   1  0.7209 0.95304   1
  21   4   2-0.24972 1.61421   1
  21   4   3   10.51 1.64888   1
  21   5   0 12.2506 1.04908   1
  21   5   1   -0.39 0.97398   1
  21   5   2    3.42  1.2069   1
  21   6   0 0.01909 0.64421   1
  22   0   0 14.3304 1.61718   1
  22   0   1 0.22056 0.87554   1
  22   0   2 122.965 6.16956   1
  22   0   3    0.40 0.94203   1
  22   0   4    8.40 1.59702   1
  22   1   0 15.5904  1.0565   1
  22   1   1 20.2876 1.01315   1
  22   1   2 5.78495 0.71357   1
  22   1   3  6.2257 0.84015   1
  22   1   4    8.20 1.38513   1
  22   2   0    7.25 1.28792   1
  22   2   1 8.02134 0.86099   1
  22   2   2 26.5213 2.86817   1
  22   2   3 34.1659 1.91089   1
  22   2   4    0.73 1.48497   1
  22   3   0 43.5248 2.11082   1
  22   3   1 0.59459 0.95925   1
  22   3   2  35.585 2.22144   1
  22   3   3    1.44   1.118   1
  22   4   0  12.875 1.42362   1
  22   4   1  54.865 3.71599   1
  22   4   2    2.43  1.7617   1
  22   4   3   20.50 2.12848   1
  22   5   0   12.10 1.41308   1
  22   5   1    2.33 0.85518   1
  23   0   0 21.7999 1.48614   1
  23   0   1   1.055 1.01899   1
  23   0   2  65.285 3.30195   1
  23   0   3    0.55 1.48062   1
  23   0   4    8.33 1.39014   1
  23   1   0  -0.594 1.79717   1
  23   1   1 1.36669 0.66668   1
  23   1   2 11.8388 0.78096   1
  23   1   3 1.98557 0.99513   1
  23   1   4    1.41 1.26723   1
  23   2   0  5.5712 0.95529   1
  23   2   1    0.83 1.06369   1
  23   2   2 16.6294 1.78324   1
  23   2   3 9.36155 0.91946   1
  23   3   0   18.14  2.4955   1
  23   3   1   -0.89    4.32   1
  23   3   2   15.57 1.47643   1
  23   3   3 2.12439 0.88671   1
  23   4   0    0.70 1.28698   1
  23   4   1    7.93 1.90531   1
  23   4   2    5.54 1.59886   1
  23   5   0   43.37 3.10066   1
  24   0   0    2.51 1.29012   1
  24   0   1   -1.45    3.12   1
  24   0   2   35.11   5.037   1
  24   0   3    0.08 1.23017   1
  24   1   0  0.7898 0.83223   1
  24   1   1 1.86416 0.62687   1
  24   1   2 0.59175 0.65005   1
  24   1   3    0.51 1.33424   1
  24   2   0 3.06237  0.8644   1
  24   2   1 9.70271 1.35732   1
  24   2   2  18.245 1.38369   1
  24   3   0   10.64  1.3023   1
  24   3   1   24.27 4.09097   1
  24   3   2   0.525 1.19504   1
  24   4   0   -0.68 1.62096   1
  24   4   1  19.385 3.07708   1
  25   0   0    6.43 1.31237   1
  25   0   1    0.41 1.03978   1
  25   0   2   10.18 1.47847   1
  25   1   0-0.06667 1.29833   1
  25   1   1   26.17 2.09194   1
  25   1   2   -0.15    1.42   1
  25   2   0 2.05039  0.7914   1
  25   2   1    3.57 1.04804   1
  25   2   2    1.64 0.87622   1
  25   3   0    3.82 1.03548   1
  25   3   1  25.145 2.69528   1
  26   0   0   30.54 2.36281   1
  26   0   1    0.71 0.89058   1
  26   1   0    0.47 0.75009   1
  26   1   1    4.75 1.04869   1
  26   2   0    1.69 0.88674   1
  26   2   1    0.49 0.91512   1
  27   0   0   23.09 1.88612   1
  27   1   0    1.01 0.92629   1
   0   0   0    0.00    0.00   1

_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_monochromator         mirror
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            1.54184
_diffrn_source                          'Rotating-anode X-ray tube'
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        10
_diffrn_measurement_device              '\k-geometry diffractometer'
_diffrn_measurement_device_type         'Agilent Technologies XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method              '\w scans'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_orient_matrix_UB_11             -0.029999
_diffrn_orient_matrix_UB_12             -0.134264
_diffrn_orient_matrix_UB_13             0.083199
_diffrn_orient_matrix_UB_21             -0.060264
_diffrn_orient_matrix_UB_22             0.085676
_diffrn_orient_matrix_UB_23             -0.050879
_diffrn_orient_matrix_UB_31             -0.011123
_diffrn_orient_matrix_UB_32             -0.101539
_diffrn_orient_matrix_UB_33             -0.152796
_diffrn_reflns_limit_h_min              -27
_diffrn_reflns_limit_h_max              27
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              9
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              10
_diffrn_reflns_theta_min                3.916
_diffrn_reflns_theta_max                68.192
_diffrn_reflns_av_unetI/netI            0.0523
_diffrn_reflns_av_R_equivalents         0.041
_diffrn_reflns_number                   3143
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          10588
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             100.00(10)
_computing_data_collection              'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement              'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction               'CrysalisPro (Agilent Technologies,     )'
_diffrn_reflns_reduction_process
)
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
)
_exptl_crystal_description                'block'
_exptl_crystal_colour                     'light green'
_exptl_crystal_size_max                             0.050
_exptl_crystal_size_mid                             0.040
_exptl_crystal_size_min                             0.030
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     680
_cell_length_a                          22.9690(10)
_cell_length_b                          8.1561(3)
_cell_length_c                          8.6458(3)
_cell_angle_alpha                       89.979(3)
_cell_angle_beta                        100.575(4)
_cell_angle_gamma                       89.978(3)
_cell_volume                            1592.17(11)
_cell_measurement_temperature           100.00(10)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           3560
_cell_measurement_theta_max             70.11
_cell_measurement_theta_min             5.77
_exptl_absorpt_coefficient_mu           1.898
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
)
_exptl_absorpt_correction_T_min         0.682
_exptl_absorpt_correction_T_max         1
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 68
H 80
O 16
S 4
_cell_formula_units_Z                   1
_chemical_formula_moiety               'C34 H42 O8 S2'
_chemical_formula_sum                  'C68 H84 O16 S4'
_chemical_compound_source               ?
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt              'P 1 21/c 1'
_space_group_name_Hall                 '-P 2ybc'
_space_group_IT_number                  14
_computing_structure_solution          'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement        'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material        'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          dual
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              25168

