# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ljf-h
_database_code_depnum_ccdc_archive 'CCDC 2527512'
loop_
_audit_author_name
_audit_author_address
'Wen-Jie Qiu'
;USTC
China
;
_audit_update_record             
;
2026-02-01 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_date             2025-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H15 N O2 S, C S2'
_chemical_formula_sum            'C76 H15 N O2 S3'
_chemical_formula_weight         1070.07
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.89343(15)
_cell_length_b                   13.8418(2)
_cell_length_c                   16.4878(3)
_cell_angle_alpha                104.5485(16)
_cell_angle_beta                 98.8265(15)
_cell_angle_gamma                96.0111(14)
_cell_volume                     2135.24(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11726
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      78.4930
_cell_measurement_theta_min      5.2400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27839
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.340
_diffrn_reflns_theta_min         4.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  32.00   0.50    0.50    --    0.00 -82.00 -30.00  130
  2  ω    -32.00  11.00   0.50    0.50    --    0.00 -82.00-180.00   86
  3  ω    -33.00  25.00   0.50    0.50    --    0.00 -82.00 -90.00  116
  4  ω    -44.00   4.00   0.50    0.50    --    0.00 -77.00 120.00   96
  5  ω    -27.00  28.00   0.50    0.50    --    0.00 -82.00  60.00  110
  6  ω    -30.00  25.00   0.50    0.50    --    0.00 -82.00-150.00  110
  7  ω     53.00 139.00   0.50    1.20    --  106.20 -82.00-150.00  172
  8  ω    104.00 139.00   0.50    1.20    --  106.20 -82.00  60.00   70
  9  ω     24.00 128.00   0.50    1.20    --  106.20 -45.00 150.00  208
 10  ω     51.00  83.00   0.50    1.20    --  106.20 -82.00  60.00   64
 11  ω     71.00 138.00   0.50    1.20    --  106.20 -82.00 120.00  134
 12  ω     18.00 131.00   0.50    1.20    --  106.20 -30.00-180.00  226
 13  ω     52.00 130.00   0.50    1.20    --  106.20 -82.00  30.00  156
 14  ω     22.00 130.00   0.50    1.20    --  106.20 -30.00 -60.00  216
 15  ω     18.00  47.00   0.50    1.20    --  106.20 -82.00  60.00   58
 16  ω     75.00 117.00   0.50    1.20    --  106.20 -82.00 -30.00   84
 17  ω     81.00 109.00   0.50    1.20    --  106.20 -82.00 -60.00   56
 18  ω     18.00 125.00   0.50    1.20    --  106.20 -45.00  60.00  214
 19  ω     92.00 195.00   0.50    1.20    --  106.20  15.00 -30.00  206
 20  ω     18.00  43.00   0.50    1.20    --  106.20 -77.00   0.00   50
 21  ω    101.00 133.00   0.50    1.20    --  106.20 -77.00   0.00   64
 22  ω     21.00 101.00   0.50    1.20    --  106.20 -30.00  60.00  160
 23  ω     46.00  72.00   0.50    1.20    --  106.20 -82.00 -30.00   52
 24  ω     18.00  49.00   0.50    1.20    --  106.20 -45.00-180.00   62
 25  ω     67.00 124.00   0.50    1.20    --  106.20 -45.00-180.00  114
 26  ω     42.00 120.00   0.50    1.20    --  106.20 -82.00 -90.00  156
 27  ω     71.00 143.00   0.50    1.20    --  106.20  15.00  90.00  144
 28  ω    119.00 144.00   0.50    1.20    --  106.20  82.00 -30.00   50
 29  ω    102.00 127.00   0.50    1.20    --  106.20 -82.00-180.00   50
 30  ω     83.00 108.00   0.50    1.20    --  106.20 -82.00-120.00   50
 31  ω     18.00  84.00   0.50    1.20    --  106.20 -45.00 -60.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0367851000
_diffrn_orient_matrix_UB_12      -0.0505307000
_diffrn_orient_matrix_UB_13      0.0721053000
_diffrn_orient_matrix_UB_21      0.1520728000
_diffrn_orient_matrix_UB_22      0.0489738000
_diffrn_orient_matrix_UB_23      0.0147898000
_diffrn_orient_matrix_UB_31      -0.0303751000
_diffrn_orient_matrix_UB_32      0.0925915000
_diffrn_orient_matrix_UB_33      0.0650932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7426
_reflns_number_total             8997
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.086
_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)+(0.0686P)²+1.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C022(H022)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01C(H01C), C01I(H01I), C01S(H01S), C01X(H01X), C023(H023),
 C026(H026)
2.c Idealised Me refined as rotating group:
 C028(H02a,H02b,H02c), C02A(H02d,H02e,H02f)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 0.65751(5) 0.39545(4) 0.45256(3) 0.02503(14) Uani 1 1 d . . . . .
S02 S 0.47823(7) 0.32072(6) 0.22984(5) 0.04268(18) Uani 1 1 d . . . . .
S03 S 0.18446(8) 0.24620(7) 0.12380(6) 0.0550(2) Uani 1 1 d . . . . .
O004 O 0.61747(17) 0.48076(13) 0.42513(11) 0.0304(4) Uani 1 1 d . . . . .
O005 O 0.68518(17) 0.31021(13) 0.39283(11) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.5301(2) 0.36013(15) 0.49488(13) 0.0265(4) Uani 1 1 d . . . . .
C007 C 0.4467(2) 0.37806(17) 0.74207(14) 0.0220(4) Uani 1 1 d . . . . .
C008 C 0.8905(2) 0.43533(17) 0.88311(14) 0.0236(4) Uani 1 1 d . . . . .
C009 C 0.2996(2) 0.12687(17) 0.71824(14) 0.0219(4) Uani 1 1 d . . . . .
C00A C 0.6215(2) 0.33213(17) 0.65350(14) 0.0211(4) Uani 1 1 d . . . . .
C00B C 0.7626(2) 0.31384(17) 0.66362(14) 0.0218(4) Uani 1 1 d . . . . .
C00C C 0.4497(2) 0.04210(17) 0.62942(14) 0.0228(4) Uani 1 1 d . . . . .
C00D C 0.4667(2) 0.41923(16) 0.83326(14) 0.0223(4) Uani 1 1 d . . . . .
C00E C 0.7108(2) 0.35750(18) 1.03354(13) 0.0241(5) Uani 1 1 d . . . . .
C00F C 0.8851(2) 0.20690(18) 1.00083(14) 0.0242(4) Uani 1 1 d . . . . .
C00G C 0.3617(2) 0.28797(17) 0.70225(14) 0.0221(4) Uani 1 1 d . . . . .
C00H C 0.6095(2) 0.46731(16) 0.86443(14) 0.0230(4) Uani 1 1 d . . . . .
C00I C 0.9981(2) 0.18812(18) 0.88404(14) 0.0238(4) Uani 1 1 d . . . . .
C00J C 0.8613(2) 0.15843(18) 0.66449(14) 0.0231(4) Uani 1 1 d . . . . .
C00K C 0.9974(2) 0.29515(18) 0.91999(14) 0.0240(5) Uani 1 1 d . . . . .
C00L C 0.5800(2) 0.40126(17) 0.71631(14) 0.0222(4) Uani 1 1 d . . . . .
C00M C 0.6801(2) 0.46292(17) 0.94277(14) 0.0233(4) Uani 1 1 d . . . . .
C00N C 0.3661(2) 0.11494(17) 0.64543(13) 0.0218(4) Uani 1 1 d . . . . .
C00O C 0.2762(2) 0.20552(17) 0.54035(14) 0.0233(4) Uani 1 1 d . . . . .
C00P C 0.3342(2) 0.23096(17) 0.47617(14) 0.0234(4) Uani 1 1 d . . . . .
C00Q C 0.3335(2) 0.10470(17) 0.86333(14) 0.0238(4) Uani 1 1 d . . . . .
C00R C 0.7632(2) 0.20773(17) 0.62719(13) 0.0218(4) Uani 1 1 d . . . . .
C00S C 0.6792(2) 0.45614(16) 0.79250(14) 0.0226(4) Uani 1 1 d . . . . .
C00T C 0.8597(2) 0.36774(17) 0.73559(14) 0.0230(4) Uani 1 1 d . . . . .
C00U C 0.0518(2) 0.16091(17) 0.44864(15) 0.0249(5) Uani 1 1 d . . . . .
C00V C 0.4745(2) 0.36226(17) 0.96416(14) 0.0240(4) Uani 1 1 d . . . . .
C00W C 0.5826(2) 0.06551(17) 0.60326(13) 0.0227(4) Uani 1 1 d . . . . .
C00X C 0.9605(2) 0.31676(17) 0.77492(14) 0.0227(4) Uani 1 1 d . . . . .
C00Y C 0.3329(2) 0.20709(18) 0.89720(14) 0.0237(4) Uani 1 1 d . . . . .
C00Z C 0.6133(2) -0.03966(16) 0.69421(15) 0.0244(4) Uani 1 1 d . . . . .
C010 C 0.8167(2) 0.44076(17) 0.80188(14) 0.0230(4) Uani 1 1 d . . . . .
C011 C 0.4699(2) -0.02272(17) 0.68507(14) 0.0239(4) Uani 1 1 d . . . . .
C012 C 0.2979(2) 0.23356(17) 0.75357(14) 0.0226(4) Uani 1 1 d . . . . .
C013 C 0.4769(2) -0.01978(17) 0.83568(15) 0.0248(5) Uani 1 1 d . . . . .
C014 C 0.3829(2) 0.21348(17) 0.61991(14) 0.0221(4) Uani 1 1 d . . . . .
C015 C 0.1352(2) 0.16992(17) 0.52719(14) 0.0238(4) Uani 1 1 d . . . . .
H015 H 0.097051 0.152280 0.570568 0.029 Uiso 1 1 calc R U . . .
C016 C 0.6112(2) 0.40840(17) 0.99342(14) 0.0241(4) Uani 1 1 d . . . . .
C017 C 0.8261(2) 0.00026(17) 0.80244(15) 0.0252(5) Uani 1 1 d . . . . .
C018 C 0.6723(2) 0.08887(18) 0.98405(14) 0.0242(4) Uani 1 1 d . . . . .
C019 C 0.3143(2) 0.27253(17) 0.84167(14) 0.0226(4) Uani 1 1 d . . . . .
C01A C 0.5293(2) 0.10705(18) 0.97540(14) 0.0247(5) Uani 1 1 d . . . . .
C01B C 0.9803(2) 0.14851(18) 0.79571(15) 0.0245(5) Uani 1 1 d . . . . .
C01C C 0.9242(2) 0.39559(18) 0.52909(15) 0.0256(5) Uani 1 1 d . . . . .
H01C H 0.926143 0.340266 0.483781 0.031 Uiso 1 1 calc R U . . .
C01D C 0.9277(2) 0.30677(18) 0.99249(14) 0.0245(5) Uani 1 1 d . . . . .
C01E C 0.9798(2) 0.35835(17) 0.86670(14) 0.0239(5) Uani 1 1 d . . . . .
C01F C 0.8057(2) 0.44133(17) 0.53303(14) 0.0243(4) Uani 1 1 d . . . . .
C01G C 0.5286(2) 0.21345(18) 1.01134(14) 0.0244(5) Uani 1 1 d . . . . .
C01H C 0.7139(2) 0.01881(17) 0.91989(15) 0.0252(5) Uani 1 1 d . . . . .
C01I C 0.2509(2) 0.22701(17) 0.39874(14) 0.0252(5) Uani 1 1 d . . . . .
H01I H 0.288963 0.247497 0.356489 0.030 Uiso 1 1 calc R U . . .
C01J C 0.8449(2) 0.04160(17) 0.89413(15) 0.0249(5) Uani 1 1 d . . . . .
C01K C 0.8424(2) 0.38071(17) 1.00806(13) 0.0238(4) Uani 1 1 d . . . . .
C01L C 0.8200(2) 0.05922(17) 0.67302(14) 0.0242(4) Uani 1 1 d . . . . .
C01M C 0.6136(2) -0.03630(17) 0.84395(15) 0.0248(5) Uani 1 1 d . . . . .
C01N C 0.4008(2) 0.36813(17) 0.88291(14) 0.0230(4) Uani 1 1 d . . . . .
C01O C 0.4332(2) 0.05326(17) 0.90277(14) 0.0245(5) Uani 1 1 d . . . . .
C01P C 0.7598(2) 0.18497(18) 1.02557(14) 0.0244(5) Uani 1 1 d . . . . .
C01Q C 0.8231(2) 0.44597(17) 0.95238(14) 0.0241(4) Uani 1 1 d . . . . .
C01R C 0.6830(2) -0.04731(17) 0.77138(15) 0.0246(5) Uani 1 1 d . . . . .
C01S C 0.1109(2) 0.19221(17) 0.38566(14) 0.0258(5) Uani 1 1 d . . . . .
H01S H 0.054937 0.189505 0.334146 0.031 Uiso 1 1 calc R U . . .
C01T C 0.3151(2) 0.06337(17) 0.77136(14) 0.0231(4) Uani 1 1 d . . . . .
C01U C 0.9610(2) 0.21446(18) 0.74044(14) 0.0239(4) Uani 1 1 d . . . . .
C01V C 0.8926(2) 0.05242(18) 0.75402(15) 0.0252(5) Uani 1 1 d . . . . .
C01W C 0.9289(2) 0.13371(18) 0.93386(15) 0.0249(5) Uani 1 1 d . . . . .
C01X C 0.8031(2) 0.52582(18) 0.59967(15) 0.0277(5) Uani 1 1 d . . . . .
H01X H 0.724636 0.557270 0.601396 0.033 Uiso 1 1 calc R U . . .
C01Y C 0.5273(2) 0.24028(17) 0.59207(14) 0.0222(4) Uani 1 1 d . . . . .
C01Z C 0.4029(2) -0.01350(16) 0.75469(15) 0.0243(5) Uani 1 1 d . . . . .
C020 C 0.6221(2) 0.15963(17) 0.59340(13) 0.0218(4) Uani 1 1 d . . . . .
C021 C 0.6713(2) 0.26192(18) 1.04253(13) 0.0245(5) Uani 1 1 d . . . . .
C022 C 0.4891(2) 0.25815(18) 0.49963(14) 0.0250(5) Uani 1 1 d . . . . .
H022 H 0.530956 0.211157 0.459325 0.030 Uiso 1 1 calc R U . . .
C023 C 0.9189(3) 0.56199(19) 0.66299(16) 0.0303(5) Uani 1 1 d . . . . .
H023 H 0.917657 0.618311 0.707559 0.036 Uiso 1 1 calc R U . . .
C024 C 1.0380(2) 0.51607(19) 0.66176(16) 0.0302(5) Uani 1 1 d . . . . .
C025 C 0.6818(2) 0.01437(17) 0.64346(14) 0.0244(5) Uani 1 1 d . . . . .
C026 C 1.0390(2) 0.43336(19) 0.59332(15) 0.0284(5) Uani 1 1 d . . . . .
H026 H 1.118375 0.402994 0.590774 0.034 Uiso 1 1 calc R U . . .
C027 C 0.4323(2) 0.26258(18) 0.97342(14) 0.0239(4) Uani 1 1 d . . . . .
C028 C -0.0990(2) 0.11565(19) 0.42997(16) 0.0303(5) Uani 1 1 d . . . . .
H02A H -0.114905 0.055609 0.383305 0.045 Uiso 1 1 calc R U . . .
H02B H -0.154903 0.163536 0.415162 0.045 Uiso 1 1 calc R U . . .
H02C H -0.123067 0.099018 0.479580 0.045 Uiso 1 1 calc R U . . .
C029 C 0.3316(3) 0.28410(19) 0.17692(16) 0.0341(6) Uani 1 1 d . . . . .
C02A C 1.1602(3) 0.5533(2) 0.73405(18) 0.0407(6) Uani 1 1 d . . . . .
H02D H 1.175921 0.625807 0.750684 0.061 Uiso 1 1 calc R U . . .
H02E H 1.240794 0.528599 0.715885 0.061 Uiso 1 1 calc R U . . .
H02F H 1.141821 0.529375 0.781668 0.061 Uiso 1 1 calc R U . . .
H1 H 0.482(4) 0.412(3) 0.524(2) 0.049 Uiso 1 1 d . 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
S01 O004 1.4377(18) . ?
S01 O005 1.4154(19) . ?
S01 N1 1.621(2) . ?
S01 C01F 1.760(2) . ?
S02 C029 1.536(3) . ?
S03 C029 1.543(3) . ?
N1 C022 1.452(3) . ?
N1 H1 0.97(3) . ?
C007 C00D 1.442(3) . ?
C007 C00G 1.376(3) . ?
C007 C00L 1.475(3) . ?
C008 C010 1.447(3) . ?
C008 C01E 1.454(3) . ?
C008 C01Q 1.393(3) . ?
C009 C00N 1.438(3) . ?
C009 C012 1.448(3) . ?
C009 C01T 1.392(3) . ?
C00A C00B 1.437(3) . ?
C00A C00L 1.368(3) . ?
C00A C01Y 1.525(3) . ?
C00B C00R 1.441(3) . ?
C00B C00T 1.393(3) . ?
C00C C00N 1.370(3) . ?
C00C C00W 1.475(3) . ?
C00C C011 1.443(3) . ?
C00D C00H 1.453(3) . ?
C00D C01N 1.397(3) . ?
C00E C016 1.444(3) . ?
C00E C01K 1.456(3) . ?
C00E C021 1.390(3) . ?
C00F C01D 1.449(3) . ?
C00F C01P 1.391(3) . ?
C00F C01W 1.453(3) . ?
C00G C012 1.437(3) . ?
C00G C014 1.543(3) . ?
C00H C00M 1.390(3) . ?
C00H C00S 1.445(3) . ?
C00I C00K 1.452(3) . ?
C00I C01B 1.397(3) . ?
C00I C01W 1.444(3) . ?
C00J C00R 1.397(3) . ?
C00J C01L 1.439(3) . ?
C00J C01U 1.454(3) . ?
C00K C01D 1.452(3) . ?
C00K C01E 1.392(3) . ?
C00L C00S 1.450(3) . ?
C00M C016 1.454(3) . ?
C00M C01Q 1.449(3) . ?
C00N C014 1.526(3) . ?
C00O C00P 1.380(3) . ?
C00O C014 1.525(3) . ?
C00O C015 1.394(3) . ?
C00P C01I 1.394(3) . ?
C00P C022 1.505(3) . ?
C00Q C00Y 1.388(3) . ?
C00Q C01O 1.444(3) . ?
C00Q C01T 1.455(3) . ?
C00R C020 1.444(3) . ?
C00S C010 1.390(3) . ?
C00T C00X 1.447(3) . ?
C00T C010 1.440(3) . ?
C00U C015 1.394(3) . ?
C00U C01S 1.402(3) . ?
C00U C028 1.510(3) . ?
C00V C016 1.390(3) . ?
C00V C01N 1.449(3) . ?
C00V C027 1.451(3) . ?
C00W C020 1.377(3) . ?
C00W C025 1.444(3) . ?
C00X C01E 1.452(3) . ?
C00X C01U 1.388(3) . ?
C00Y C019 1.446(3) . ?
C00Y C027 1.454(3) . ?
C00Z C011 1.454(3) . ?
C00Z C01R 1.386(3) . ?
C00Z C025 1.449(3) . ?
C011 C01Z 1.397(3) . ?
C012 C019 1.394(3) . ?
C013 C01M 1.387(3) . ?
C013 C01O 1.452(3) . ?
C013 C01Z 1.449(3) . ?
C014 C01Y 1.601(3) . ?
C015 H015 0.9300 . ?
C017 C01J 1.451(3) . ?
C017 C01R 1.453(3) . ?
C017 C01V 1.393(3) . ?
C018 C01A 1.454(3) . ?
C018 C01H 1.390(3) . ?
C018 C01P 1.452(3) . ?
C019 C01N 1.442(3) . ?
C01A C01G 1.444(3) . ?
C01A C01O 1.395(3) . ?
C01B C01U 1.450(3) . ?
C01B C01V 1.453(3) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.392(3) . ?
C01C C026 1.384(3) . ?
C01D C01K 1.394(3) . ?
C01F C01X 1.395(3) . ?
C01G C021 1.453(3) . ?
C01G C027 1.389(3) . ?
C01H C01J 1.453(3) . ?
C01H C01M 1.454(3) . ?
C01I H01I 0.9300 . ?
C01I C01S 1.383(3) . ?
C01J C01W 1.392(3) . ?
C01K C01Q 1.447(3) . ?
C01L C01V 1.446(3) . ?
C01L C025 1.399(3) . ?
C01M C01R 1.453(3) . ?
C01P C021 1.449(3) . ?
C01S H01S 0.9300 . ?
C01T C01Z 1.443(3) . ?
C01X H01X 0.9300 . ?
C01X C023 1.380(3) . ?
C01Y C020 1.534(3) . ?
C01Y C022 1.600(3) . ?
C022 H022 0.9800 . ?
C023 H023 0.9300 . ?
C023 C024 1.396(4) . ?
C024 C026 1.393(4) . ?
C024 C02A 1.506(3) . ?
C026 H026 0.9300 . ?
C028 H02A 0.9600 . ?
C028 H02B 0.9600 . ?
C028 H02C 0.9600 . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 S01 N1 104.04(10) . . ?
O004 S01 C01F 106.65(11) . . ?
O005 S01 O004 120.15(10) . . ?
O005 S01 N1 108.58(11) . . ?
O005 S01 C01F 108.13(11) . . ?
N1 S01 C01F 108.87(10) . . ?
S01 N1 H1 118(2) . . ?
C022 N1 S01 125.45(16) . . ?
C022 N1 H1 116(2) . . ?
C00D C007 C00L 107.29(18) . . ?
C00G C007 C00D 120.6(2) . . ?
C00G C007 C00L 120.6(2) . . ?
C010 C008 C01E 108.08(19) . . ?
C01Q C008 C010 119.6(2) . . ?
C01Q C008 C01E 119.9(2) . . ?
C00N C009 C012 108.16(19) . . ?
C01T C009 C00N 121.0(2) . . ?
C01T C009 C012 120.5(2) . . ?
C00B C00A C01Y 110.24(19) . . ?
C00L C00A C00B 119.9(2) . . ?
C00L C00A C01Y 124.60(19) . . ?
C00A C00B C00R 108.20(18) . . ?
C00T C00B C00A 121.0(2) . . ?
C00T C00B C00R 120.4(2) . . ?
C00N C00C C00W 119.8(2) . . ?
C00N C00C C011 120.1(2) . . ?
C011 C00C C00W 107.78(19) . . ?
C007 C00D C00H 108.56(19) . . ?
C01N C00D C007 120.7(2) . . ?
C01N C00D C00H 119.3(2) . . ?
C016 C00E C01K 107.9(2) . . ?
C021 C00E C016 120.4(2) . . ?
C021 C00E C01K 119.9(2) . . ?
C01D C00F C01W 108.12(19) . . ?
C01P C00F C01D 120.1(2) . . ?
C01P C00F C01W 120.2(2) . . ?
C007 C00G C012 118.8(2) . . ?
C007 C00G C014 124.00(19) . . ?
C012 C00G C014 109.85(19) . . ?
C00M C00H C00D 120.6(2) . . ?
C00M C00H C00S 120.0(2) . . ?
C00S C00H C00D 108.25(19) . . ?
C01B C00I C00K 119.8(2) . . ?
C01B C00I C01W 120.0(2) . . ?
C01W C00I C00K 108.02(19) . . ?
C00R C00J C01L 119.6(2) . . ?
C00R C00J C01U 119.6(2) . . ?
C01L C00J C01U 108.24(19) . . ?
C01D C00K C00I 108.07(19) . . ?
C01E C00K C00I 120.2(2) . . ?
C01E C00K C01D 120.0(2) . . ?
C00A C00L C007 120.1(2) . . ?
C00A C00L C00S 119.7(2) . . ?
C00S C00L C007 107.86(19) . . ?
C00H C00M C016 119.7(2) . . ?
C00H C00M C01Q 120.2(2) . . ?
C01Q C00M C016 107.8(2) . . ?
C009 C00N C014 110.40(19) . . ?
C00C C00N C009 119.7(2) . . ?
C00C C00N C014 124.50(19) . . ?
C00P C00O C014 112.92(19) . . ?
C00P C00O C015 120.7(2) . . ?
C015 C00O C014 126.2(2) . . ?
C00O C00P C01I 120.3(2) . . ?
C00O C00P C022 112.78(19) . . ?
C01I C00P C022 126.9(2) . . ?
C00Y C00Q C01O 120.4(2) . . ?
C00Y C00Q C01T 119.5(2) . . ?
C01O C00Q C01T 107.8(2) . . ?
C00B C00R C020 108.36(19) . . ?
C00J C00R C00B 119.8(2) . . ?
C00J C00R C020 121.5(2) . . ?
C00H C00S C00L 108.04(18) . . ?
C010 C00S C00H 119.8(2) . . ?
C010 C00S C00L 120.8(2) . . ?
C00B C00T C00X 119.9(2) . . ?
C00B C00T C010 119.39(19) . . ?
C010 C00T C00X 108.51(19) . . ?
C015 C00U C01S 119.0(2) . . ?
C015 C00U C028 121.0(2) . . ?
C01S C00U C028 120.0(2) . . ?
C016 C00V C01N 119.9(2) . . ?
C016 C00V C027 119.9(2) . . ?
C01N C00V C027 108.01(19) . . ?
C020 C00W C00C 120.4(2) . . ?
C020 C00W C025 120.6(2) . . ?
C025 C00W C00C 107.50(19) . . ?
C00T C00X C01E 107.8(2) . . ?
C01U C00X C00T 119.9(2) . . ?
C01U C00X C01E 120.1(2) . . ?
C00Q C00Y C019 120.4(2) . . ?
C00Q C00Y C027 119.7(2) . . ?
C019 C00Y C027 108.0(2) . . ?
C01R C00Z C011 120.2(2) . . ?
C01R C00Z C025 120.8(2) . . ?
C025 C00Z C011 108.1(2) . . ?
C00S C010 C008 120.5(2) . . ?
C00S C010 C00T 119.2(2) . . ?
C00T C010 C008 107.96(19) . . ?
C00C C011 C00Z 108.19(19) . . ?
C01Z C011 C00C 120.7(2) . . ?
C01Z C011 C00Z 119.7(2) . . ?
C00G C012 C009 108.41(19) . . ?
C019 C012 C009 119.3(2) . . ?
C019 C012 C00G 121.6(2) . . ?
C01M C013 C01O 120.1(2) . . ?
C01M C013 C01Z 120.1(2) . . ?
C01Z C013 C01O 107.7(2) . . ?
C00G C014 C01Y 114.05(17) . . ?
C00N C014 C00G 99.98(17) . . ?
C00N C014 C01Y 114.83(17) . . ?
C00O C014 C00G 115.31(18) . . ?
C00O C014 C00N 109.64(17) . . ?
C00O C014 C01Y 103.43(17) . . ?
C00O C015 H015 120.2 . . ?
C00U C015 C00O 119.6(2) . . ?
C00U C015 H015 120.2 . . ?
C00E C016 C00M 108.19(19) . . ?
C00V C016 C00E 120.0(2) . . ?
C00V C016 C00M 120.1(2) . . ?
C01J C017 C01R 107.95(19) . . ?
C01V C017 C01J 120.1(2) . . ?
C01V C017 C01R 119.8(2) . . ?
C01H C018 C01A 120.3(2) . . ?
C01H C018 C01P 120.0(2) . . ?
C01P C018 C01A 107.7(2) . . ?
C012 C019 C00Y 120.4(2) . . ?
C012 C019 C01N 119.4(2) . . ?
C01N C019 C00Y 108.21(19) . . ?
C01G C01A C018 108.24(19) . . ?
C01O C01A C018 119.9(2) . . ?
C01O C01A C01G 120.2(2) . . ?
C00I C01B C01U 119.8(2) . . ?
C00I C01B C01V 120.0(2) . . ?
C01U C01B C01V 108.1(2) . . ?
C01F C01C H01C 120.4 . . ?
C026 C01C H01C 120.4 . . ?
C026 C01C C01F 119.3(2) . . ?
C00F C01D C00K 107.8(2) . . ?
C01K C01D C00F 120.1(2) . . ?
C01K C01D C00K 119.8(2) . . ?
C00K C01E C008 120.0(2) . . ?
C00K C01E C00X 119.8(2) . . ?
C00X C01E C008 107.63(19) . . ?
C01C C01F S01 120.59(18) . . ?
C01C C01F C01X 120.7(2) . . ?
C01X C01F S01 118.69(18) . . ?
C01A C01G C021 108.0(2) . . ?
C027 C01G C01A 119.9(2) . . ?
C027 C01G C021 120.2(2) . . ?
C018 C01H C01J 120.1(2) . . ?
C018 C01H C01M 119.6(2) . . ?
C01J C01H C01M 108.1(2) . . ?
C00P C01I H01I 120.5 . . ?
C01S C01I C00P 119.1(2) . . ?
C01S C01I H01I 120.5 . . ?
C017 C01J C01H 108.0(2) . . ?
C01W C01J C017 120.0(2) . . ?
C01W C01J C01H 119.9(2) . . ?
C01D C01K C00E 119.8(2) . . ?
C01D C01K C01Q 120.3(2) . . ?
C01Q C01K C00E 107.99(19) . . ?
C00J C01L C01V 108.4(2) . . ?
C025 C01L C00J 118.9(2) . . ?
C025 C01L C01V 120.0(2) . . ?
C013 C01M C01H 120.4(2) . . ?
C013 C01M C01R 120.1(2) . . ?
C01R C01M C01H 107.74(19) . . ?
C00D C01N C00V 120.4(2) . . ?
C00D C01N C019 118.9(2) . . ?
C019 C01N C00V 108.1(2) . . ?
C00Q C01O C013 108.20(19) . . ?
C01A C01O C00Q 119.7(2) . . ?
C01A C01O C013 119.8(2) . . ?
C00F C01P C018 119.9(2) . . ?
C00F C01P C021 120.0(2) . . ?
C021 C01P C018 108.09(19) . . ?
C008 C01Q C00M 119.9(2) . . ?
C008 C01Q C01K 120.0(2) . . ?
C01K C01Q C00M 108.12(19) . . ?
C00Z C01R C017 119.7(2) . . ?
C00Z C01R C01M 119.9(2) . . ?
C01M C01R C017 108.2(2) . . ?
C00U C01S H01S 119.4 . . ?
C01I C01S C00U 121.2(2) . . ?
C01I C01S H01S 119.4 . . ?
C009 C01T C00Q 119.9(2) . . ?
C009 C01T C01Z 119.5(2) . . ?
C01Z C01T C00Q 108.0(2) . . ?
C00X C01U C00J 120.3(2) . . ?
C00X C01U C01B 120.3(2) . . ?
C01B C01U C00J 107.5(2) . . ?
C017 C01V C01B 119.7(2) . . ?
C017 C01V C01L 120.3(2) . . ?
C01L C01V C01B 107.8(2) . . ?
C00I C01W C00F 108.0(2) . . ?
C01J C01W C00F 119.9(2) . . ?
C01J C01W C00I 120.1(2) . . ?
C01F C01X H01X 120.5 . . ?
C023 C01X C01F 118.9(2) . . ?
C023 C01X H01X 120.5 . . ?
C00A C01Y C014 114.38(17) . . ?
C00A C01Y C020 100.09(17) . . ?
C00A C01Y C022 110.51(18) . . ?
C020 C01Y C014 113.44(18) . . ?
C020 C01Y C022 112.55(18) . . ?
C022 C01Y C014 106.02(16) . . ?
C011 C01Z C013 119.9(2) . . ?
C011 C01Z C01T 119.0(2) . . ?
C01T C01Z C013 108.2(2) . . ?
C00R C020 C01Y 109.65(19) . . ?
C00W C020 C00R 118.6(2) . . ?
C00W C020 C01Y 124.78(19) . . ?
C00E C021 C01G 119.5(2) . . ?
C00E C021 C01P 120.2(2) . . ?
C01P C021 C01G 108.0(2) . . ?
N1 C022 C00P 109.94(19) . . ?
N1 C022 C01Y 115.39(18) . . ?
N1 C022 H022 109.0 . . ?
C00P C022 C01Y 104.42(17) . . ?
C00P C022 H022 109.0 . . ?
C01Y C022 H022 109.0 . . ?
C01X C023 H023 119.2 . . ?
C01X C023 C024 121.6(2) . . ?
C024 C023 H023 119.2 . . ?
C023 C024 C02A 120.6(2) . . ?
C026 C024 C023 118.3(2) . . ?
C026 C024 C02A 121.1(2) . . ?
C00W C025 C00Z 108.43(19) . . ?
C01L C025 C00W 120.8(2) . . ?
C01L C025 C00Z 119.4(2) . . ?
C01C C026 C024 121.2(2) . . ?
C01C C026 H026 119.4 . . ?
C024 C026 H026 119.4 . . ?
C00V C027 C00Y 107.64(19) . . ?
C01G C027 C00V 119.9(2) . . ?
C01G C027 C00Y 120.0(2) . . ?
C00U C028 H02A 109.5 . . ?
C00U C028 H02B 109.5 . . ?
C00U C028 H02C 109.5 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
S02 C029 S03 179.4(2) . . ?
C024 C02A H02D 109.5 . . ?
C024 C02A H02E 109.5 . . ?
C024 C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 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
S01 N1 C022 C00P -135.98(18) . . . . ?
S01 N1 C022 C01Y 106.3(2) . . . . ?
S01 C01F C01X C023 179.89(18) . . . . ?
O004 S01 N1 C022 152.46(18) . . . . ?
O004 S01 C01F C01C -128.94(19) . . . . ?
O004 S01 C01F C01X 49.5(2) . . . . ?
O005 S01 N1 C022 23.4(2) . . . . ?
O005 S01 C01F C01C 1.6(2) . . . . ?
O005 S01 C01F C01X -179.95(17) . . . . ?
N1 S01 C01F C01C 119.36(19) . . . . ?
N1 S01 C01F C01X -62.2(2) . . . . ?
C007 C00D C00H C00M -143.7(2) . . . . ?
C007 C00D C00H C00S 0.0(2) . . . . ?
C007 C00D C01N C00V 138.5(2) . . . . ?
C007 C00D C01N C019 1.1(3) . . . . ?
C007 C00G C012 C009 -140.5(2) . . . . ?
C007 C00G C012 C019 3.5(3) . . . . ?
C007 C00G C014 C00N 132.8(2) . . . . ?
C007 C00G C014 C00O -109.8(2) . . . . ?
C007 C00G C014 C01Y 9.7(3) . . . . ?
C007 C00L C00S C00H -0.1(2) . . . . ?
C007 C00L C00S C010 143.3(2) . . . . ?
C009 C00N C014 C00G 17.2(2) . . . . ?
C009 C00N C014 C00O -104.4(2) . . . . ?
C009 C00N C014 C01Y 139.74(18) . . . . ?
C009 C012 C019 C00Y 0.0(3) . . . . ?
C009 C012 C019 C01N 138.3(2) . . . . ?
C009 C01T C01Z C011 -0.3(3) . . . . ?
C009 C01T C01Z C013 141.3(2) . . . . ?
C00A C00B C00R C00J -145.0(2) . . . . ?
C00A C00B C00R C020 0.6(2) . . . . ?
C00A C00B C00T C00X 139.9(2) . . . . ?
C00A C00B C00T C010 1.8(3) . . . . ?
C00A C00L C00S C00H -142.3(2) . . . . ?
C00A C00L C00S C010 1.2(3) . . . . ?
C00A C01Y C020 C00R -17.4(2) . . . . ?
C00A C01Y C020 C00W 132.6(2) . . . . ?
C00A C01Y C022 N1 -9.5(3) . . . . ?
C00A C01Y C022 C00P -130.27(19) . . . . ?
C00B C00A C00L C007 -137.1(2) . . . . ?
C00B C00A C00L C00S 0.4(3) . . . . ?
C00B C00A C01Y C014 139.51(19) . . . . ?
C00B C00A C01Y C020 17.9(2) . . . . ?
C00B C00A C01Y C022 -100.9(2) . . . . ?
C00B C00R C020 C00W -140.8(2) . . . . ?
C00B C00R C020 C01Y 11.3(2) . . . . ?
C00B C00T C00X C01E -141.9(2) . . . . ?
C00B C00T C00X C01U 0.5(3) . . . . ?
C00B C00T C010 C008 142.2(2) . . . . ?
C00B C00T C010 C00S -0.2(3) . . . . ?
C00C C00N C014 C00G -136.5(2) . . . . ?
C00C C00N C014 C00O 101.9(2) . . . . ?
C00C C00N C014 C01Y -14.0(3) . . . . ?
C00C C00W C020 C00R 136.2(2) . . . . ?
C00C C00W C020 C01Y -11.4(3) . . . . ?
C00C C00W C025 C00Z -0.3(2) . . . . ?
C00C C00W C025 C01L -143.5(2) . . . . ?
C00C C011 C01Z C013 -138.4(2) . . . . ?
C00C C011 C01Z C01T -1.3(3) . . . . ?
C00D C007 C00G C012 -2.6(3) . . . . ?
C00D C007 C00G C014 -149.6(2) . . . . ?
C00D C007 C00L C00A 142.1(2) . . . . ?
C00D C007 C00L C00S 0.1(2) . . . . ?
C00D C00H C00M C016 1.0(3) . . . . ?
C00D C00H C00M C01Q 138.8(2) . . . . ?
C00D C00H C00S C00L 0.1(2) . . . . ?
C00D C00H C00S C010 -143.8(2) . . . . ?
C00E C01K C01Q C008 -142.9(2) . . . . ?
C00E C01K C01Q C00M -0.3(2) . . . . ?
C00F C01D C01K C00E 0.6(3) . . . . ?
C00F C01D C01K C01Q -137.6(2) . . . . ?
C00F C01P C021 C00E 0.5(3) . . . . ?
C00F C01P C021 C01G 142.4(2) . . . . ?
C00G C007 C00D C00H 143.4(2) . . . . ?
C00G C007 C00D C01N 0.4(3) . . . . ?
C00G C007 C00L C00A -1.3(3) . . . . ?
C00G C007 C00L C00S -143.3(2) . . . . ?
C00G C012 C019 C00Y -140.3(2) . . . . ?
C00G C012 C019 C01N -2.1(3) . . . . ?
C00G C014 C01Y C00A 2.4(3) . . . . ?
C00G C014 C01Y C020 116.4(2) . . . . ?
C00G C014 C01Y C022 -119.6(2) . . . . ?
C00H C00D C01N C00V -0.6(3) . . . . ?
C00H C00D C01N C019 -138.1(2) . . . . ?
C00H C00M C016 C00E 142.0(2) . . . . ?
C00H C00M C016 C00V -1.0(3) . . . . ?
C00H C00M C01Q C008 0.8(3) . . . . ?
C00H C00M C01Q C01K -141.8(2) . . . . ?
C00H C00S C010 C008 0.3(3) . . . . ?
C00H C00S C010 C00T 137.9(2) . . . . ?
C00I C00K C01D C00F -0.3(2) . . . . ?
C00I C00K C01D C01K -142.5(2) . . . . ?
C00I C00K C01E C008 137.9(2) . . . . ?
C00I C00K C01E C00X 0.7(3) . . . . ?
C00I C01B C01U C00J -142.7(2) . . . . ?
C00I C01B C01U C00X 0.2(3) . . . . ?
C00I C01B C01V C017 0.2(3) . . . . ?
C00I C01B C01V C01L 142.7(2) . . . . ?
C00J C00R C020 C00W 4.0(3) . . . . ?
C00J C00R C020 C01Y 156.17(19) . . . . ?
C00J C01L C01V C017 141.9(2) . . . . ?
C00J C01L C01V C01B -0.3(2) . . . . ?
C00J C01L C025 C00W 1.4(3) . . . . ?
C00J C01L C025 C00Z -137.9(2) . . . . ?
C00K C00I C01B C01U -0.1(3) . . . . ?
C00K C00I C01B C01V -138.2(2) . . . . ?
C00K C00I C01W C00F 0.0(2) . . . . ?
C00K C00I C01W C01J 142.6(2) . . . . ?
C00K C01D C01K C00E 138.1(2) . . . . ?
C00K C01D C01K C01Q -0.1(3) . . . . ?
C00L C007 C00D C00H 0.0(2) . . . . ?
C00L C007 C00D C01N -143.0(2) . . . . ?
C00L C007 C00G C012 136.0(2) . . . . ?
C00L C007 C00G C014 -11.0(3) . . . . ?
C00L C00A C00B C00R 143.1(2) . . . . ?
C00L C00A C00B C00T -1.9(3) . . . . ?
C00L C00A C01Y C014 -14.6(3) . . . . ?
C00L C00A C01Y C020 -136.2(2) . . . . ?
C00L C00A C01Y C022 105.0(2) . . . . ?
C00L C00S C010 C008 -138.9(2) . . . . ?
C00L C00S C010 C00T -1.3(3) . . . . ?
C00M C00H C00S C00L 144.0(2) . . . . ?
C00M C00H C00S C010 0.2(3) . . . . ?
C00N C009 C012 C00G 0.7(2) . . . . ?
C00N C009 C012 C019 -144.30(19) . . . . ?
C00N C009 C01T C00Q 139.3(2) . . . . ?
C00N C009 C01T C01Z 2.0(3) . . . . ?
C00N C00C C00W C020 -1.1(3) . . . . ?
C00N C00C C00W C025 142.3(2) . . . . ?
C00N C00C C011 C00Z -141.9(2) . . . . ?
C00N C00C C011 C01Z 1.3(3) . . . . ?
C00N C014 C01Y C00A -112.2(2) . . . . ?
C00N C014 C01Y C020 1.8(3) . . . . ?
C00N C014 C01Y C022 125.81(19) . . . . ?
C00O C00P C01I C01S -3.4(3) . . . . ?
C00O C00P C022 N1 -121.3(2) . . . . ?
C00O C00P C022 C01Y 3.0(3) . . . . ?
C00O C014 C01Y C00A 128.41(19) . . . . ?
C00O C014 C01Y C020 -117.63(19) . . . . ?
C00O C014 C01Y C022 6.4(2) . . . . ?
C00P C00O C014 C00G 120.3(2) . . . . ?
C00P C00O C014 C00N -127.9(2) . . . . ?
C00P C00O C014 C01Y -4.9(2) . . . . ?
C00P C00O C015 C00U -0.7(3) . . . . ?
C00P C01I C01S C00U -0.1(3) . . . . ?
C00Q C00Y C019 C012 -0.5(3) . . . . ?
C00Q C00Y C019 C01N -142.9(2) . . . . ?
C00Q C00Y C027 C00V 142.9(2) . . . . ?
C00Q C00Y C027 C01G 0.9(3) . . . . ?
C00Q C01T C01Z C011 -142.1(2) . . . . ?
C00Q C01T C01Z C013 -0.5(2) . . . . ?
C00R C00B C00T C00X -0.9(3) . . . . ?
C00R C00B C00T C010 -139.1(2) . . . . ?
C00R C00J C01L C01V -141.5(2) . . . . ?
C00R C00J C01L C025 0.1(3) . . . . ?
C00R C00J C01U C00X -1.1(3) . . . . ?
C00R C00J C01U C01B 141.7(2) . . . . ?
C00S C00H C00M C016 -138.5(2) . . . . ?
C00S C00H C00M C01Q -0.7(3) . . . . ?
C00T C00B C00R C00J 0.3(3) . . . . ?
C00T C00B C00R C020 145.8(2) . . . . ?
C00T C00X C01E C008 -0.2(2) . . . . ?
C00T C00X C01E C00K 141.7(2) . . . . ?
C00T C00X C01U C00J 0.5(3) . . . . ?
C00T C00X C01U C01B -137.6(2) . . . . ?
C00W C00C C00N C009 -137.2(2) . . . . ?
C00W C00C C00N C014 14.2(3) . . . . ?
C00W C00C C011 C00Z 0.2(2) . . . . ?
C00W C00C C011 C01Z 143.4(2) . . . . ?
C00X C00T C010 C008 -0.2(2) . . . . ?
C00X C00T C010 C00S -142.6(2) . . . . ?
C00Y C00Q C01O C013 -142.0(2) . . . . ?
C00Y C00Q C01O C01A 0.0(3) . . . . ?
C00Y C00Q C01T C009 1.1(3) . . . . ?
C00Y C00Q C01T C01Z 142.7(2) . . . . ?
C00Y C019 C01N C00D 142.5(2) . . . . ?
C00Y C019 C01N C00V 0.4(2) . . . . ?
C00Z C011 C01Z C013 0.7(3) . . . . ?
C00Z C011 C01Z C01T 137.8(2) . . . . ?
C010 C008 C01E C00K -141.7(2) . . . . ?
C010 C008 C01E C00X 0.1(2) . . . . ?
C010 C008 C01Q C00M -0.3(3) . . . . ?
C010 C008 C01Q C01K 137.9(2) . . . . ?
C010 C00T C00X C01E 0.3(2) . . . . ?
C010 C00T C00X C01U 142.7(2) . . . . ?
C011 C00C C00N C009 0.4(3) . . . . ?
C011 C00C C00N C014 151.9(2) . . . . ?
C011 C00C C00W C020 -143.4(2) . . . . ?
C011 C00C C00W C025 0.0(2) . . . . ?
C011 C00Z C01R C017 -139.3(2) . . . . ?
C011 C00Z C01R C01M -1.3(3) . . . . ?
C011 C00Z C025 C00W 0.4(2) . . . . ?
C011 C00Z C025 C01L 144.2(2) . . . . ?
C012 C009 C00N C00C 143.1(2) . . . . ?
C012 C009 C00N C014 -12.1(2) . . . . ?
C012 C009 C01T C00Q -1.6(3) . . . . ?
C012 C009 C01T C01Z -138.9(2) . . . . ?
C012 C00G C014 C00N -16.7(2) . . . . ?
C012 C00G C014 C00O 100.7(2) . . . . ?
C012 C00G C014 C01Y -139.77(18) . . . . ?
C012 C019 C01N C00D -0.2(3) . . . . ?
C012 C019 C01N C00V -142.4(2) . . . . ?
C013 C01M C01R C00Z 1.0(3) . . . . ?
C013 C01M C01R C017 143.4(2) . . . . ?
C014 C00G C012 C009 10.7(2) . . . . ?
C014 C00G C012 C019 154.8(2) . . . . ?
C014 C00O C00P C01I 179.5(2) . . . . ?
C014 C00O C00P C022 1.3(3) . . . . ?
C014 C00O C015 C00U -175.8(2) . . . . ?
C014 C01Y C020 C00R -139.73(18) . . . . ?
C014 C01Y C020 C00W 10.3(3) . . . . ?
C014 C01Y C022 N1 115.0(2) . . . . ?
C014 C01Y C022 C00P -5.8(2) . . . . ?
C015 C00O C00P C01I 3.8(3) . . . . ?
C015 C00O C00P C022 -174.5(2) . . . . ?
C015 C00O C014 C00G -64.3(3) . . . . ?
C015 C00O C014 C00N 47.6(3) . . . . ?
C015 C00O C014 C01Y 170.5(2) . . . . ?
C015 C00U C01S C01I 3.1(3) . . . . ?
C016 C00E C01K C01D -142.7(2) . . . . ?
C016 C00E C01K C01Q 0.1(2) . . . . ?
C016 C00E C021 C01G -0.1(3) . . . . ?
C016 C00E C021 C01P 137.6(2) . . . . ?
C016 C00M C01Q C008 143.1(2) . . . . ?
C016 C00M C01Q C01K 0.5(2) . . . . ?
C016 C00V C01N C00D 0.5(3) . . . . ?
C016 C00V C01N C019 142.0(2) . . . . ?
C016 C00V C027 C00Y -142.1(2) . . . . ?
C016 C00V C027 C01G -0.1(3) . . . . ?
C017 C01J C01W C00F 138.0(2) . . . . ?
C017 C01J C01W C00I -0.3(3) . . . . ?
C018 C01A C01G C021 0.0(2) . . . . ?
C018 C01A C01G C027 142.9(2) . . . . ?
C018 C01A C01O C00Q -138.5(2) . . . . ?
C018 C01A C01O C013 -0.7(3) . . . . ?
C018 C01H C01J C017 -142.5(2) . . . . ?
C018 C01H C01J C01W 0.1(3) . . . . ?
C018 C01H C01M C013 -0.5(3) . . . . ?
C018 C01H C01M C01R 142.4(2) . . . . ?
C018 C01P C021 C00E -142.1(2) . . . . ?
C018 C01P C021 C01G -0.1(2) . . . . ?
C019 C00Y C027 C00V -0.1(2) . . . . ?
C019 C00Y C027 C01G -142.0(2) . . . . ?
C01A C018 C01H C01J 137.9(2) . . . . ?
C01A C018 C01H C01M 0.0(3) . . . . ?
C01A C018 C01P C00F -142.5(2) . . . . ?
C01A C018 C01P C021 0.1(2) . . . . ?
C01A C01G C021 C00E 142.3(2) . . . . ?
C01A C01G C021 C01P 0.1(2) . . . . ?
C01A C01G C027 C00V -137.9(2) . . . . ?
C01A C01G C027 C00Y -0.5(3) . . . . ?
C01B C00I C00K C01D 142.6(2) . . . . ?
C01B C00I C00K C01E -0.4(3) . . . . ?
C01B C00I C01W C00F -142.3(2) . . . . ?
C01B C00I C01W C01J 0.3(3) . . . . ?
C01C C01F C01X C023 -1.6(3) . . . . ?
C01D C00F C01P C018 138.5(2) . . . . ?
C01D C00F C01P C021 0.4(3) . . . . ?
C01D C00F C01W C00I -0.2(2) . . . . ?
C01D C00F C01W C01J -142.9(2) . . . . ?
C01D C00K C01E C008 -0.6(3) . . . . ?
C01D C00K C01E C00X -137.9(2) . . . . ?
C01D C01K C01Q C008 -0.3(3) . . . . ?
C01D C01K C01Q C00M 142.2(2) . . . . ?
C01E C008 C010 C00S 141.9(2) . . . . ?
C01E C008 C010 C00T 0.1(2) . . . . ?
C01E C008 C01Q C00M -138.0(2) . . . . ?
C01E C008 C01Q C01K 0.2(3) . . . . ?
C01E C00K C01D C00F 142.7(2) . . . . ?
C01E C00K C01D C01K 0.6(3) . . . . ?
C01E C00X C01U C00J 138.3(2) . . . . ?
C01E C00X C01U C01B 0.2(3) . . . . ?
C01F S01 N1 C022 -94.1(2) . . . . ?
C01F C01C C026 C024 0.1(3) . . . . ?
C01F C01X C023 C024 0.0(4) . . . . ?
C01G C01A C01O C00Q 0.4(3) . . . . ?
C01G C01A C01O C013 138.1(2) . . . . ?
C01H C018 C01A C01G -142.6(2) . . . . ?
C01H C018 C01A C01O 0.6(3) . . . . ?
C01H C018 C01P C00F 0.2(3) . . . . ?
C01H C018 C01P C021 142.8(2) . . . . ?
C01H C01J C01W C00F -0.2(3) . . . . ?
C01H C01J C01W C00I -138.4(2) . . . . ?
C01H C01M C01R C00Z -142.0(2) . . . . ?
C01H C01M C01R C017 0.4(2) . . . . ?
C01I C00P C022 N1 60.5(3) . . . . ?
C01I C00P C022 C01Y -175.1(2) . . . . ?
C01J C017 C01R C00Z 141.9(2) . . . . ?
C01J C017 C01R C01M -0.5(2) . . . . ?
C01J C017 C01V C01B -0.2(3) . . . . ?
C01J C017 C01V C01L -138.1(2) . . . . ?
C01J C01H C01M C013 -142.9(2) . . . . ?
C01J C01H C01M C01R 0.0(2) . . . . ?
C01K C00E C016 C00M 0.2(2) . . . . ?
C01K C00E C016 C00V 143.3(2) . . . . ?
C01K C00E C021 C01G -138.4(2) . . . . ?
C01K C00E C021 C01P -0.8(3) . . . . ?
C01L C00J C00R C00B 138.2(2) . . . . ?
C01L C00J C00R C020 -2.8(3) . . . . ?
C01L C00J C01U C00X -142.9(2) . . . . ?
C01L C00J C01U C01B -0.1(2) . . . . ?
C01M C013 C01O C00Q 142.3(2) . . . . ?
C01M C013 C01O C01A 0.3(3) . . . . ?
C01M C013 C01Z C011 -0.9(3) . . . . ?
C01M C013 C01Z C01T -142.1(2) . . . . ?
C01M C01H C01J C017 -0.3(3) . . . . ?
C01M C01H C01J C01W 142.3(2) . . . . ?
C01N C00D C00H C00M -0.1(3) . . . . ?
C01N C00D C00H C00S 143.5(2) . . . . ?
C01N C00V C016 C00E -138.5(2) . . . . ?
C01N C00V C016 C00M 0.3(3) . . . . ?
C01N C00V C027 C00Y 0.3(2) . . . . ?
C01N C00V C027 C01G 142.3(2) . . . . ?
C01O C00Q C00Y C019 137.7(2) . . . . ?
C01O C00Q C00Y C027 -0.7(3) . . . . ?
C01O C00Q C01T C009 -141.3(2) . . . . ?
C01O C00Q C01T C01Z 0.3(2) . . . . ?
C01O C013 C01M C01H 0.4(3) . . . . ?
C01O C013 C01M C01R -138.0(2) . . . . ?
C01O C013 C01Z C011 141.7(2) . . . . ?
C01O C013 C01Z C01T 0.5(2) . . . . ?
C01O C01A C01G C021 -143.1(2) . . . . ?
C01O C01A C01G C027 -0.2(3) . . . . ?
C01P C00F C01D C00K -143.0(2) . . . . ?
C01P C00F C01D C01K -0.9(3) . . . . ?
C01P C00F C01W C00I 143.0(2) . . . . ?
C01P C00F C01W C01J 0.3(3) . . . . ?
C01P C018 C01A C01G 0.0(2) . . . . ?
C01P C018 C01A C01O 143.2(2) . . . . ?
C01P C018 C01H C01J -0.1(3) . . . . ?
C01P C018 C01H C01M -138.1(2) . . . . ?
C01Q C008 C010 C00S -0.2(3) . . . . ?
C01Q C008 C010 C00T -142.0(2) . . . . ?
C01Q C008 C01E C00K 0.3(3) . . . . ?
C01Q C008 C01E C00X 142.1(2) . . . . ?
C01Q C00M C016 C00E -0.4(2) . . . . ?
C01Q C00M C016 C00V -143.5(2) . . . . ?
C01R C00Z C011 C00C 144.1(2) . . . . ?
C01R C00Z C011 C01Z 0.4(3) . . . . ?
C01R C00Z C025 C00W -143.8(2) . . . . ?
C01R C00Z C025 C01L 0.0(3) . . . . ?
C01R C017 C01J C01H 0.5(2) . . . . ?
C01R C017 C01J C01W -142.0(2) . . . . ?
C01R C017 C01V C01B 137.7(2) . . . . ?
C01R C017 C01V C01L -0.1(3) . . . . ?
C01S C00U C015 C00O -2.8(3) . . . . ?
C01T C009 C00N C00C -2.1(3) . . . . ?
C01T C009 C00N C014 -157.22(19) . . . . ?
C01T C009 C012 C00G 146.06(19) . . . . ?
C01T C009 C012 C019 1.0(3) . . . . ?
C01T C00Q C00Y C019 0.0(3) . . . . ?
C01T C00Q C00Y C027 -138.4(2) . . . . ?
C01T C00Q C01O C013 0.0(2) . . . . ?
C01T C00Q C01O C01A 142.1(2) . . . . ?
C01U C00J C00R C00B 0.7(3) . . . . ?
C01U C00J C00R C020 -140.2(2) . . . . ?
C01U C00J C01L C01V 0.2(2) . . . . ?
C01U C00J C01L C025 141.8(2) . . . . ?
C01U C00X C01E C008 -142.5(2) . . . . ?
C01U C00X C01E C00K -0.6(3) . . . . ?
C01U C01B C01V C017 -142.2(2) . . . . ?
C01U C01B C01V C01L 0.3(2) . . . . ?
C01V C017 C01J C01H 142.8(2) . . . . ?
C01V C017 C01J C01W 0.3(3) . . . . ?
C01V C017 C01R C00Z -0.6(3) . . . . ?
C01V C017 C01R C01M -143.0(2) . . . . ?
C01V C01B C01U C00J -0.1(2) . . . . ?
C01V C01B C01U C00X 142.7(2) . . . . ?
C01V C01L C025 C00W 138.5(2) . . . . ?
C01V C01L C025 C00Z -0.7(3) . . . . ?
C01W C00F C01D C00K 0.3(2) . . . . ?
C01W C00F C01D C01K 142.3(2) . . . . ?
C01W C00F C01P C018 -0.3(3) . . . . ?
C01W C00F C01P C021 -138.5(2) . . . . ?
C01W C00I C00K C01D 0.2(2) . . . . ?
C01W C00I C00K C01E -142.8(2) . . . . ?
C01W C00I C01B C01U 137.9(2) . . . . ?
C01W C00I C01B C01V -0.2(3) . . . . ?
C01X C023 C024 C026 1.6(4) . . . . ?
C01X C023 C024 C02A -176.6(2) . . . . ?
C01Y C00A C00B C00R -12.4(2) . . . . ?
C01Y C00A C00B C00T -157.4(2) . . . . ?
C01Y C00A C00L C007 14.7(3) . . . . ?
C01Y C00A C00L C00S 152.2(2) . . . . ?
C01Z C013 C01M C01H 138.4(2) . . . . ?
C01Z C013 C01M C01R 0.0(3) . . . . ?
C01Z C013 C01O C00Q -0.3(2) . . . . ?
C01Z C013 C01O C01A -142.4(2) . . . . ?
C020 C00W C025 C00Z 143.1(2) . . . . ?
C020 C00W C025 C01L -0.1(3) . . . . ?
C020 C01Y C022 N1 -120.4(2) . . . . ?
C020 C01Y C022 C00P 118.8(2) . . . . ?
C021 C00E C016 C00M -142.5(2) . . . . ?
C021 C00E C016 C00V 0.6(3) . . . . ?
C021 C00E C01K C01D 0.2(3) . . . . ?
C021 C00E C01K C01Q 143.0(2) . . . . ?
C021 C01G C027 C00V 0.6(3) . . . . ?
C021 C01G C027 C00Y 138.0(2) . . . . ?
C022 C00P C01I C01S 174.6(2) . . . . ?
C022 C01Y C020 C00R 99.9(2) . . . . ?
C022 C01Y C020 C00W -110.1(2) . . . . ?
C023 C024 C026 C01C -1.7(3) . . . . ?
C025 C00W C020 C00R -2.5(3) . . . . ?
C025 C00W C020 C01Y -150.1(2) . . . . ?
C025 C00Z C011 C00C -0.4(2) . . . . ?
C025 C00Z C011 C01Z -144.0(2) . . . . ?
C025 C00Z C01R C017 0.7(3) . . . . ?
C025 C00Z C01R C01M 138.7(2) . . . . ?
C025 C01L C01V C017 0.8(3) . . . . ?
C025 C01L C01V C01B -141.4(2) . . . . ?
C026 C01C C01F S01 -179.98(17) . . . . ?
C026 C01C C01F C01X 1.6(3) . . . . ?
C027 C00V C016 C00E -0.5(3) . . . . ?
C027 C00V C016 C00M 138.3(2) . . . . ?
C027 C00V C01N C00D -141.9(2) . . . . ?
C027 C00V C01N C019 -0.4(2) . . . . ?
C027 C00Y C019 C012 142.1(2) . . . . ?
C027 C00Y C019 C01N -0.2(2) . . . . ?
C027 C01G C021 C00E -0.5(3) . . . . ?
C027 C01G C021 C01P -142.8(2) . . . . ?
C028 C00U C015 C00O 175.6(2) . . . . ?
C028 C00U C01S C01I -175.2(2) . . . . ?
C02A C024 C026 C01C 176.5(2) . . . . ?

_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 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.709
