# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_1o
_database_code_depnum_ccdc_archive 'CCDC 2395139'
loop_
_audit_author_name
_audit_author_address
'JunMiao Deng'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 F3.002 O4 S2, C28 H19 F3 O4 S2'
_chemical_formula_sum            'C56 H38 F6 O8 S4'
_chemical_formula_weight         1081.10
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8235(3)
_cell_length_b                   15.9748(5)
_cell_length_c                   17.4694(5)
_cell_angle_alpha                63.307(3)
_cell_angle_beta                 80.700(2)
_cell_angle_gamma                87.091(2)
_cell_volume                     2662.32(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.8170
_cell_measurement_theta_min      2.6850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_min         1.321
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7356
_reflns_number_total             10000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+1.9754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1947
_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, All O(H) groups
2. Restrained distances
 C025-C01X \\sim C2-C0
 with sigma of 0.02
 O023-C025 \\sim O0-C0
 with sigma of 0.02
 O00G-C00W \\sim O00H-C00W
 with sigma of 0.02
3. Rigid bond restraints
 C021, F01U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C01S) \\sim Ueq, Uanis(C01X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F01U) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C021) \\sim Ueq, Uanis(F01U) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C013, C4, C01Q, C01U, C3, C2, C1, C0, O0
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C013, C01S, C01X, C025, O023, C01Y, C01T, C01P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00W, O00H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00W, O00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C0)=Sof(H0)=Sof(O0)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C01U)=
 Sof(H01U)=Sof(C01Q)=Sof(H01Q)=1-FVAR(1)
 Sof(C01P)=Sof(H01P)=Sof(C01T)=Sof(H01T)=Sof(C01Y)=Sof(H01Y)=Sof(C01X)=
 Sof(C01S)=Sof(H01S)=Sof(O023)=Sof(C025)=Sof(H025)=FVAR(1)
 Sof(O00H)=1-FVAR(2)
 Sof(O00G)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C00M(H00M)
7.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C014(H014),
 C018(H018), C01A(H01I), C01P(H01P), C01T(H01T), C01Y(H01Y), C01S(H01S),
 C01D(H01G), C01F(H01J), C01G(H01H), C01H(H01K), C01K(H01L), C01R(H01X),
 C01V(H01Z), C01Z(H01), C020(H020), C025(H025), C0(H0), C1(H1), C3(H3),
 C01U(H01U), C01Q(H01Q)
7.c Fitted hexagon refined as free rotating group:
 C4(C1,C2,C3,C01U,C01Q)
7.d Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01M(H01M,H01N,H01O), C01N(H01R,
 H01V,H01W)
7.e Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.88418(7) 0.11729(6) 0.36201(5) 0.0400(2) Uani 1 1 d . U . . .
S002 S 0.56650(7) 0.41986(6) 0.15161(5) 0.0407(2) Uani 1 1 d . U . . .
S003 S 0.68554(8) -0.30031(7) 0.12513(5) 0.0441(2) Uani 1 1 d . U . . .
S004 S 0.88470(9) -0.04258(6) 0.23410(6) 0.0510(3) Uani 1 1 d . U . . .
O005 O 0.8503(2) -0.46698(15) 0.49003(13) 0.0377(5) Uani 1 1 d . U . . .
O006 O 0.5395(2) 0.32897(17) 0.53776(14) 0.0450(6) Uani 1 1 d . U . . .
O007 O 0.8087(2) -0.54480(16) 0.41248(15) 0.0432(5) Uani 1 1 d . U . . .
H007 H 0.876099 -0.531128 0.379999 0.065 Uiso 1 1 calc R U . . .
O008 O 0.0191(2) -0.49259(18) 0.29119(15) 0.0482(6) Uani 1 1 d . U . . .
O009 O 0.9559(2) -0.35413(17) 0.49724(15) 0.0509(6) Uani 1 1 d . U . . .
O00A O 0.4034(2) 0.41027(19) 0.44840(15) 0.0513(6) Uani 1 1 d . U . . .
F00B F 1.5824(2) 0.07913(19) 0.1826(2) 0.0872(9) Uani 1 1 d . U . . .
F00C F 0.0078(3) 0.2643(2) 0.0528(2) 0.0793(14) Uani 0.897(10) 1 d . U . A -1
F00D F 0.0197(3) 0.4060(4) -0.0307(2) 0.0811(18) Uani 0.809(12) 1 d . U . A -1
C00E C 0.7613(3) 0.2221(2) 0.42102(19) 0.0350(7) Uani 1 1 d . U . . .
C00F C 0.5735(3) 0.3289(2) 0.40345(19) 0.0351(7) Uani 1 1 d . U . . .
O00G O 0.7446(3) 0.2936(2) 0.5625(2) 0.0404(10) Uani 0.680(6) 1 d D U P B 1
C00H C 0.6626(3) 0.2748(2) 0.44632(19) 0.0351(7) Uani 1 1 d . U . . .
F00I F -0.1006(4) 0.3646(6) 0.0857(4) 0.0640(19) Uani 0.640(13) 1 d . U . A -1
C00J C 0.5468(3) 0.3586(2) 0.31504(19) 0.0346(7) Uani 1 1 d . U . . .
C00K C 0.8950(3) -0.3781(2) 0.4578(2) 0.0386(7) Uani 1 1 d . U . . .
C00L C 0.7489(3) 0.1740(2) 0.37406(19) 0.0344(7) Uani 1 1 d . U . . .
C00M C 0.7727(3) -0.4729(2) 0.4319(2) 0.0360(7) Uani 1 1 d . U . . .
H00M H 0.685521 -0.484558 0.460967 0.043 Uiso 1 1 calc R U . . .
C00N C 0.5999(3) -0.3862(2) 0.2858(2) 0.0362(7) Uani 1 1 d . U . . .
H00N H 0.548157 -0.420231 0.338220 0.043 Uiso 1 1 calc R U . . .
C00O C 0.4272(3) 0.3463(2) 0.29794(19) 0.0358(7) Uani 1 1 d . U . . .
H00O H 0.358323 0.321102 0.341302 0.043 Uiso 1 1 calc R U . . .
C00P C 0.8526(3) -0.3201(2) 0.3727(2) 0.0356(7) Uani 1 1 d . U . . .
C00Q C 0.4434(3) -0.3766(2) 0.1867(2) 0.0388(7) Uani 1 1 d . U . . .
C00R C 0.7244(3) -0.3566(2) 0.28043(19) 0.0360(7) Uani 1 1 d . U . . .
C00S C 0.7837(3) -0.3763(2) 0.35660(19) 0.0342(7) Uani 1 1 d . U . . .
C00T C 0.5637(3) -0.3604(2) 0.2076(2) 0.0394(7) Uani 1 1 d . U . . .
C00U C 0.2283(3) -0.4346(2) 0.2310(2) 0.0391(7) Uani 1 1 d . U . . .
C00V C 0.8829(3) 0.2107(2) 0.4473(2) 0.0389(7) Uani 1 1 d . U . . .
H00V H 0.906856 0.238392 0.479586 0.047 Uiso 1 1 calc R U . . .
C00W C 0.6465(3) 0.2707(3) 0.5365(2) 0.0421(8) Uani 1 1 d D U . . .
C00X C 0.4943(3) 0.3618(3) 0.4614(2) 0.0411(8) Uani 1 1 d . U . . .
C00Y C 0.3418(3) -0.4191(2) 0.2511(2) 0.0404(7) Uani 1 1 d . U . . .
H00Y H 0.349598 -0.437656 0.308713 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.1987(3) 0.3343(2) 0.2214(2) 0.0428(8) Uani 1 1 d . U . . .
H00Z H 0.188089 0.314804 0.280883 0.051 Uiso 1 1 calc R U . . .
C010 C 0.3156(3) 0.3691(2) 0.1718(2) 0.0394(7) Uani 1 1 d . U . . .
C011 C 0.6328(3) 0.4000(2) 0.2413(2) 0.0384(7) Uani 1 1 d . U . . .
C012 C 0.8873(3) -0.2204(2) 0.3238(2) 0.0389(7) Uani 1 1 d . U . . .
C013 C 0.9590(3) 0.1561(2) 0.4206(2) 0.0421(8) Uani 1 1 d . U . . .
C014 C 0.0981(3) 0.3279(3) 0.1841(2) 0.0457(8) Uani 1 1 d . U . . .
H014 H 0.021014 0.304091 0.218396 0.055 Uiso 1 1 calc R U . . .
C015 C 0.6388(3) 0.1615(2) 0.3381(2) 0.0408(7) Uani 1 1 d . U . . .
H01A H 0.642946 0.208150 0.279001 0.061 Uiso 1 1 calc R U . . .
H01B H 0.562972 0.168079 0.371802 0.061 Uiso 1 1 calc R U . . .
H01C H 0.639815 0.100243 0.340544 0.061 Uiso 1 1 calc R U . . .
C016 C 0.4217(3) 0.3747(2) 0.2120(2) 0.0385(7) Uani 1 1 d . U . . .
C017 C 0.1130(3) 0.3575(3) 0.0950(2) 0.0448(8) Uani 1 1 d . U . . .
C018 C 1.0118(3) -0.1864(2) 0.3109(2) 0.0421(8) Uani 1 1 d . U . . .
H018 H 1.077187 -0.224997 0.333602 0.050 Uiso 1 1 calc R U . . .
C019 C 0.7837(3) -0.3092(2) 0.1966(2) 0.0405(7) Uani 1 1 d . U . . .
C01A C 0.1232(3) -0.4789(3) 0.3016(2) 0.0479(8) Uani 1 1 d . U . . .
H01I H 0.137265 -0.497821 0.358061 0.057 Uiso 1 1 calc R U . . .
C01B C 0.7663(3) 0.4285(3) 0.2319(2) 0.0450(8) Uani 1 1 d . U . . .
H01D H 0.819333 0.376608 0.237630 0.068 Uiso 1 1 calc R U . . .
H01E H 0.774922 0.446787 0.276107 0.068 Uiso 1 1 calc R U . . .
H01F H 0.790093 0.480222 0.175805 0.068 Uiso 1 1 calc R U . . .
C01P C 1.1289(12) 0.0530(9) 0.4076(9) 0.055(3) Uani 0.390(5) 1 d . U P C 1
H01P H 1.074969 0.032935 0.382482 0.066 Uiso 0.390(5) 1 calc R U P C 1
C01T C 1.2529(9) 0.0146(8) 0.4189(7) 0.046(2) Uani 0.390(5) 1 d . U P C 1
H01T H 1.282804 -0.029471 0.399847 0.055 Uiso 0.390(5) 1 calc R U P C 1
C01Y C 1.3235(10) 0.0467(8) 0.4589(7) 0.039(2) Uani 0.390(5) 1 d . U P C 1
H01Y H 1.402713 0.022636 0.468131 0.047 Uiso 0.390(5) 1 calc R U P C 1
C01X C 1.2811(10) 0.1147(8) 0.4867(7) 0.042(2) Uani 0.390(5) 1 d D U P C 1
C01S C 1.1669(12) 0.1529(10) 0.4750(9) 0.052(2) Uani 0.390(5) 1 d . U P C 1
H01S H 1.143308 0.198371 0.493632 0.063 Uiso 0.390(5) 1 calc R U P C 1
C01D C 0.3271(3) 0.3980(3) 0.0828(2) 0.0500(9) Uani 1 1 d . U . . .
H01G H 0.403906 0.421740 0.048114 0.060 Uiso 1 1 calc R U . . .
C01E C 0.8063(3) -0.1496(2) 0.2859(2) 0.0448(8) Uani 1 1 d . U . . .
C01F C 0.2147(3) -0.4079(3) 0.1453(2) 0.0485(9) Uani 1 1 d . U . . .
H01J H 0.138701 -0.417702 0.131924 0.058 Uiso 1 1 calc R U . . .
C01G C 0.2278(3) 0.3924(3) 0.0452(2) 0.0509(9) Uani 1 1 d . U . . .
H01H H 0.238179 0.412420 -0.014380 0.061 Uiso 1 1 calc R U . . .
C01H C 0.4272(3) -0.3517(3) 0.1016(2) 0.0545(10) Uani 1 1 d . U . . .
H01K H 0.494080 -0.323802 0.057182 0.065 Uiso 1 1 calc R U . . .
C01I C 1.0262(3) -0.0910(2) 0.2617(2) 0.0468(8) Uani 1 1 d . U . . .
C01K C 0.3147(4) -0.3670(3) 0.0808(2) 0.0578(10) Uani 1 1 d . U . . .
H01L H 0.307096 -0.349615 0.023342 0.069 Uiso 1 1 calc R U . . .
C01L C 1.1428(4) -0.0342(3) 0.2331(2) 0.0494(9) Uani 1 1 d . U . . .
C01M C 0.6697(3) -0.1555(3) 0.2847(3) 0.0561(10) Uani 1 1 d . U . . .
H01M H 0.657383 -0.154309 0.231074 0.084 Uiso 1 1 calc R U . . .
H01N H 0.629027 -0.103146 0.290158 0.084 Uiso 1 1 calc R U . . .
H01O H 0.634632 -0.212764 0.332275 0.084 Uiso 1 1 calc R U . . .
C01N C 0.9148(3) -0.2700(3) 0.1626(2) 0.0497(9) Uani 1 1 d . U . . .
H01R H 0.944150 -0.274208 0.109605 0.075 Uiso 1 1 calc R U . . .
H01V H 0.968142 -0.305180 0.204655 0.075 Uiso 1 1 calc R U . . .
H01W H 0.916147 -0.205586 0.151816 0.075 Uiso 1 1 calc R U . . .
C01O C 0.0077(4) 0.3463(3) 0.0544(3) 0.0561(9) Uani 1 1 d . U . . .
F01Q F 1.5001(4) 0.1894(4) 0.0861(3) 0.217(3) Uani 1 1 d . U . . .
C01R C 1.1425(4) 0.0623(3) 0.1998(3) 0.0599(10) Uani 1 1 d . U . . .
H01X H 1.066653 0.092902 0.194019 0.072 Uiso 1 1 calc R U . . .
F01U F 1.4715(4) 0.1789(3) 0.2066(4) 0.1570(19) Uani 1 1 d . U . . .
C01V C 1.2532(4) 0.1141(3) 0.1747(3) 0.0647(11) Uani 1 1 d . U . . .
H01Z H 1.250920 0.179053 0.152319 0.078 Uiso 1 1 calc R U . . .
C01W C 1.3662(4) 0.0704(3) 0.1826(3) 0.0629(11) Uani 1 1 d . U . . .
C01Z C 1.2585(4) -0.0772(3) 0.2379(3) 0.0695(12) Uani 1 1 d . U . . .
H01 H 1.261562 -0.141857 0.258167 0.083 Uiso 1 1 calc R U . . .
C020 C 1.3688(4) -0.0253(3) 0.2130(3) 0.0804(15) Uani 1 1 d . U . . .
H020 H 1.445150 -0.055197 0.216802 0.097 Uiso 1 1 calc R U . . .
C021 C 1.4826(5) 0.1259(4) 0.1594(4) 0.0871(15) Uani 1 1 d . U . . .
O023 O 1.4496(5) 0.1144(4) 0.5530(4) 0.0473(18) Uani 0.390(5) 1 d D U P C 1
C025 C 1.3485(8) 0.1464(6) 0.5312(6) 0.045(2) Uani 0.390(5) 1 d D U P C 1
H025 H 1.315207 0.193796 0.544821 0.054 Uiso 0.390(5) 1 calc R U P C 1
C0 C 1.3364(5) -0.0206(4) 0.4026(4) 0.0409(12) Uani 0.610(5) 1 d D U P C 2
H0 H 1.288978 -0.044649 0.376706 0.049 Uiso 0.610(5) 1 calc R U P C 2
O0 O 1.4432(3) -0.0473(3) 0.4085(3) 0.0453(11) Uani 0.610(5) 1 d D U P C 2
C4 C 1.0895(2) 0.1287(2) 0.4391(2) 0.0538(10) Uani 1 1 d G U . . .
C1 C 1.1573(4) 0.0683(3) 0.4116(3) 0.0440(19) Uani 0.610(5) 1 d G U P C 2
H1 H 1.122468 0.044456 0.379987 0.053 Uiso 0.610(5) 1 calc R U P C 2
C2 C 1.2773(4) 0.0436(3) 0.4314(3) 0.0379(14) Uani 0.610(5) 1 d DG U P C 2
C3 C 1.3294(3) 0.0793(3) 0.4787(3) 0.0348(13) Uani 0.610(5) 1 d G U P C 2
H3 H 1.409718 0.062797 0.491914 0.042 Uiso 0.610(5) 1 calc R U P C 2
C01U C 1.2616(4) 0.1397(4) 0.5062(3) 0.0417(15) Uani 0.610(5) 1 d G U P C 2
H01U H 1.296445 0.163609 0.537829 0.050 Uiso 0.610(5) 1 calc R U P C 2
C01Q C 1.1416(4) 0.1644(3) 0.4864(3) 0.047(2) Uani 0.610(5) 1 d G U P C 2
H01Q H 1.096183 0.204846 0.504823 0.056 Uiso 0.610(5) 1 calc R U P C 2
O00H O 0.6297(6) 0.1955(5) 0.5982(4) 0.043(2) Uani 0.320(6) 1 d D U P B 2
F1 F -0.1033(9) 0.3028(11) 0.1208(8) 0.082(3) Uani 0.324(11) 1 d . U . A 1
F2 F -0.0708(14) 0.4199(12) 0.0334(13) 0.077(3) Uani 0.211(8) 1 d . U . A 1
F8 F 0.030(2) 0.339(3) -0.009(2) 0.070(4) Uani 0.122(8) 1 d . U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00L 1.716(3) . ?
S001 C013 1.726(4) . ?
S002 C011 1.721(3) . ?
S002 C016 1.729(3) . ?
S003 C00T 1.734(3) . ?
S003 C019 1.721(3) . ?
S004 C01E 1.724(4) . ?
S004 C01I 1.720(4) . ?
O005 C00K 1.354(4) . ?
O005 C00M 1.455(3) . ?
O006 C00W 1.453(4) . ?
O006 C00X 1.360(4) . ?
O007 H007 0.8200 . ?
O007 C00M 1.359(4) . ?
O008 C01A 1.215(4) . ?
O009 C00K 1.210(4) . ?
O00A C00X 1.207(4) . ?
F00B C021 1.296(6) . ?
F00C C01O 1.323(5) . ?
F00C F8 1.19(4) . ?
F00D C01O 1.347(5) . ?
F00D F2 1.453(18) . ?
F00D F8 0.97(4) . ?
C00E C00H 1.462(4) . ?
C00E C00L 1.376(4) . ?
C00E C00V 1.440(4) . ?
C00F C00H 1.343(4) . ?
C00F C00J 1.472(4) . ?
C00F C00X 1.479(5) . ?
O00G C00W 1.346(4) . ?
C00H C00W 1.528(4) . ?
F00I C01O 1.288(6) . ?
F00I F1 0.897(12) . ?
F00I F2 0.963(17) . ?
C00J C00O 1.417(4) . ?
C00J C011 1.369(4) . ?
C00K C00P 1.490(4) . ?
C00L C015 1.494(4) . ?
C00M H00M 0.9800 . ?
C00M C00S 1.506(4) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.425(4) . ?
C00N C00T 1.357(4) . ?
C00O H00O 0.9300 . ?
C00O C016 1.371(4) . ?
C00P C00S 1.342(4) . ?
C00P C012 1.464(5) . ?
C00Q C00T 1.473(4) . ?
C00Q C00Y 1.388(5) . ?
C00Q C01H 1.395(4) . ?
C00R C00S 1.471(4) . ?
C00R C019 1.371(5) . ?
C00U C00Y 1.392(4) . ?
C00U C01A 1.469(5) . ?
C00U C01F 1.392(4) . ?
C00V H00V 0.9300 . ?
C00V C013 1.351(5) . ?
C00W O00H 1.197(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.395(5) . ?
C00Z C014 1.386(4) . ?
C010 C016 1.465(4) . ?
C010 C01D 1.393(4) . ?
C011 C01B 1.498(4) . ?
C012 C018 1.425(5) . ?
C012 C01E 1.379(4) . ?
C013 C4 1.499(4) . ?
C014 H014 0.9300 . ?
C014 C017 1.393(5) . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C017 C01G 1.377(5) . ?
C017 C01O 1.492(4) . ?
C018 H018 0.9300 . ?
C018 C01I 1.374(5) . ?
C019 C01N 1.497(5) . ?
C01A H01I 0.9300 . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01B H01F 0.9600 . ?
C01P H01P 0.9300 . ?
C01P C01T 1.452(15) . ?
C01P C4 1.555(17) . ?
C01T H01T 0.9300 . ?
C01T C01Y 1.367(14) . ?
C01Y H01Y 0.9300 . ?
C01Y C01X 1.406(14) . ?
C01X C01S 1.355(16) . ?
C01X C025 1.404(12) . ?
C01S H01S 0.9300 . ?
C01S C4 1.290(16) . ?
C01D H01G 0.9300 . ?
C01D C01G 1.374(5) . ?
C01E C01M 1.490(5) . ?
C01F H01J 0.9300 . ?
C01F C01K 1.373(5) . ?
C01G H01H 0.9300 . ?
C01H H01K 0.9300 . ?
C01H C01K 1.388(5) . ?
C01I C01L 1.474(5) . ?
C01K H01L 0.9300 . ?
C01L C01R 1.381(5) . ?
C01L C01Z 1.393(6) . ?
C01M H01M 0.9600 . ?
C01M H01N 0.9600 . ?
C01M H01O 0.9600 . ?
C01N H01R 0.9600 . ?
C01N H01V 0.9600 . ?
C01N H01W 0.9600 . ?
C01O F1 1.478(12) . ?
C01O F2 1.360(14) . ?
C01O F8 1.15(2) . ?
F01Q C021 1.216(6) . ?
C01R H01X 0.9300 . ?
C01R C01V 1.386(6) . ?
F01U C021 1.413(7) . ?
C01V H01Z 0.9300 . ?
C01V C01W 1.373(6) . ?
C01W C020 1.375(6) . ?
C01W C021 1.470(6) . ?
C01Z H01 0.9300 . ?
C01Z C020 1.383(6) . ?
C020 H020 0.9300 . ?
O023 C025 1.227(9) . ?
C025 H025 0.9300 . ?
C0 H0 0.9300 . ?
C0 O0 1.215(6) . ?
C0 C2 1.418(7) . ?
C4 C1 1.3900 . ?
C4 C01Q 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C01U 1.3900 . ?
C01U H01U 0.9300 . ?
C01U C01Q 1.3900 . ?
C01Q H01Q 0.9300 . ?

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
C00L S001 C013 93.05(15) . . ?
C011 S002 C016 93.43(15) . . ?
C019 S003 C00T 93.02(15) . . ?
C01I S004 C01E 93.23(16) . . ?
C00K O005 C00M 109.6(2) . . ?
C00X O006 C00W 109.7(2) . . ?
C00M O007 H007 109.5 . . ?
F8 F00C C01O 54.0(12) . . ?
C01O F00D F2 58.0(6) . . ?
F8 F00D C01O 56.6(15) . . ?
F8 F00D F2 106.6(18) . . ?
C00L C00E C00H 125.3(3) . . ?
C00L C00E C00V 111.9(3) . . ?
C00V C00E C00H 122.8(3) . . ?
C00H C00F C00J 132.1(3) . . ?
C00H C00F C00X 108.2(3) . . ?
C00J C00F C00X 119.7(3) . . ?
C00E C00H C00W 120.1(2) . . ?
C00F C00H C00E 131.0(3) . . ?
C00F C00H C00W 108.9(3) . . ?
F1 F00I C01O 83.0(8) . . ?
F1 F00I F2 153.7(14) . . ?
F2 F00I C01O 72.7(10) . . ?
C00O C00J C00F 122.6(3) . . ?
C011 C00J C00F 124.5(3) . . ?
C011 C00J C00O 112.8(3) . . ?
O005 C00K C00P 109.1(2) . . ?
O009 C00K O005 122.0(3) . . ?
O009 C00K C00P 128.8(3) . . ?
C00E C00L S001 110.8(2) . . ?
C00E C00L C015 130.6(3) . . ?
C015 C00L S001 118.6(2) . . ?
O005 C00M H00M 108.6 . . ?
O005 C00M C00S 104.1(2) . . ?
O007 C00M O005 110.5(2) . . ?
O007 C00M H00M 108.6 . . ?
O007 C00M C00S 116.1(3) . . ?
C00S C00M H00M 108.6 . . ?
C00R C00N H00N 123.0 . . ?
C00T C00N H00N 123.0 . . ?
C00T C00N C00R 113.9(3) . . ?
C00J C00O H00O 122.9 . . ?
C016 C00O C00J 114.2(3) . . ?
C016 C00O H00O 122.9 . . ?
C00S C00P C00K 107.4(3) . . ?
C00S C00P C012 132.2(3) . . ?
C012 C00P C00K 120.4(3) . . ?
C00Y C00Q C00T 121.4(3) . . ?
C00Y C00Q C01H 117.0(3) . . ?
C01H C00Q C00T 121.6(3) . . ?
C00N C00R C00S 123.7(3) . . ?
C019 C00R C00N 112.8(3) . . ?
C019 C00R C00S 123.5(3) . . ?
C00P C00S C00M 109.7(2) . . ?
C00P C00S C00R 130.2(3) . . ?
C00R C00S C00M 120.1(3) . . ?
C00N C00T S003 109.9(2) . . ?
C00N C00T C00Q 129.9(3) . . ?
C00Q C00T S003 120.2(2) . . ?
C00Y C00U C01A 119.1(3) . . ?
C01F C00U C00Y 120.4(3) . . ?
C01F C00U C01A 120.6(3) . . ?
C00E C00V H00V 123.1 . . ?
C013 C00V C00E 113.8(3) . . ?
C013 C00V H00V 123.1 . . ?
O006 C00W C00H 103.9(2) . . ?
O00G C00W O006 112.2(3) . . ?
O00G C00W C00H 119.1(3) . . ?
O00H C00W O006 109.6(4) . . ?
O00H C00W C00H 118.2(5) . . ?
O006 C00X C00F 109.3(3) . . ?
O00A C00X O006 121.5(3) . . ?
O00A C00X C00F 129.3(3) . . ?
C00Q C00Y C00U 121.2(3) . . ?
C00Q C00Y H00Y 119.4 . . ?
C00U C00Y H00Y 119.4 . . ?
C010 C00Z H00Z 119.2 . . ?
C014 C00Z H00Z 119.2 . . ?
C014 C00Z C010 121.6(3) . . ?
C00Z C010 C016 121.1(3) . . ?
C01D C010 C00Z 117.3(3) . . ?
C01D C010 C016 121.6(3) . . ?
C00J C011 S002 110.3(2) . . ?
C00J C011 C01B 129.0(3) . . ?
C01B C011 S002 120.8(2) . . ?
C018 C012 C00P 122.3(3) . . ?
C01E C012 C00P 125.2(3) . . ?
C01E C012 C018 112.6(3) . . ?
C00V C013 S001 110.5(2) . . ?
C00V C013 C4 126.9(3) . . ?
C4 C013 S001 122.6(3) . . ?
C00Z C014 H014 120.2 . . ?
C00Z C014 C017 119.6(3) . . ?
C017 C014 H014 120.2 . . ?
C00L C015 H01A 109.5 . . ?
C00L C015 H01B 109.5 . . ?
C00L C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00O C016 S002 109.2(2) . . ?
C00O C016 C010 128.8(3) . . ?
C010 C016 S002 122.0(2) . . ?
C014 C017 C01O 120.3(3) . . ?
C01G C017 C014 119.4(3) . . ?
C01G C017 C01O 120.2(3) . . ?
C012 C018 H018 123.2 . . ?
C01I C018 C012 113.6(3) . . ?
C01I C018 H018 123.2 . . ?
C00R C019 S003 110.3(2) . . ?
C00R C019 C01N 130.0(3) . . ?
C01N C019 S003 119.6(2) . . ?
O008 C01A C00U 124.6(3) . . ?
O008 C01A H01I 117.7 . . ?
C00U C01A H01I 117.7 . . ?
C011 C01B H01D 109.5 . . ?
C011 C01B H01E 109.5 . . ?
C011 C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C01T C01P H01P 121.2 . . ?
C01T C01P C4 117.7(12) . . ?
C4 C01P H01P 121.2 . . ?
C01P C01T H01T 121.7 . . ?
C01Y C01T C01P 116.6(12) . . ?
C01Y C01T H01T 121.7 . . ?
C01T C01Y H01Y 118.7 . . ?
C01T C01Y C01X 122.6(9) . . ?
C01X C01Y H01Y 118.7 . . ?
C01S C01X C01Y 121.7(11) . . ?
C01S C01X C025 114.0(11) . . ?
C025 C01X C01Y 124.3(10) . . ?
C01X C01S H01S 118.7 . . ?
C4 C01S C01X 122.7(14) . . ?
C4 C01S H01S 118.7 . . ?
C010 C01D H01G 119.2 . . ?
C01G C01D C010 121.6(3) . . ?
C01G C01D H01G 119.2 . . ?
C012 C01E S004 110.4(3) . . ?
C012 C01E C01M 129.3(3) . . ?
C01M C01E S004 120.2(3) . . ?
C00U C01F H01J 120.3 . . ?
C01K C01F C00U 119.3(3) . . ?
C01K C01F H01J 120.3 . . ?
C017 C01G H01H 119.7 . . ?
C01D C01G C017 120.5(3) . . ?
C01D C01G H01H 119.7 . . ?
C00Q C01H H01K 118.8 . . ?
C01K C01H C00Q 122.3(3) . . ?
C01K C01H H01K 118.8 . . ?
C018 C01I S004 110.2(3) . . ?
C018 C01I C01L 127.5(3) . . ?
C01L C01I S004 122.3(3) . . ?
C01F C01K C01H 119.8(3) . . ?
C01F C01K H01L 120.1 . . ?
C01H C01K H01L 120.1 . . ?
C01R C01L C01I 122.1(4) . . ?
C01R C01L C01Z 117.7(4) . . ?
C01Z C01L C01I 120.2(3) . . ?
C01E C01M H01M 109.5 . . ?
C01E C01M H01N 109.5 . . ?
C01E C01M H01O 109.5 . . ?
H01M C01M H01N 109.5 . . ?
H01M C01M H01O 109.5 . . ?
H01N C01M H01O 109.5 . . ?
C019 C01N H01R 109.5 . . ?
C019 C01N H01V 109.5 . . ?
C019 C01N H01W 109.5 . . ?
H01R C01N H01V 109.5 . . ?
H01R C01N H01W 109.5 . . ?
H01V C01N H01W 109.5 . . ?
F00C C01O F00D 101.4(4) . . ?
F00C C01O C017 112.4(3) . . ?
F00C C01O F1 81.5(6) . . ?
F00C C01O F2 134.8(6) . . ?
F00D C01O C017 112.1(4) . . ?
F00D C01O F1 132.1(5) . . ?
F00D C01O F2 64.9(9) . . ?
F00I C01O F00C 112.1(5) . . ?
F00I C01O F00D 103.7(5) . . ?
F00I C01O C017 114.1(4) . . ?
F00I C01O F1 37.1(5) . . ?
F00I C01O F2 42.6(8) . . ?
F1 C01O C017 110.5(5) . . ?
F2 C01O C017 112.6(6) . . ?
F2 C01O F1 79.2(10) . . ?
F8 C01O F00C 57(2) . . ?
F8 C01O F00D 45.1(19) . . ?
F8 C01O F00I 125.5(11) . . ?
F8 C01O C017 119.0(11) . . ?
F8 C01O F1 123.9(16) . . ?
F8 C01O F2 103.1(19) . . ?
C01L C01R H01X 119.4 . . ?
C01L C01R C01V 121.1(4) . . ?
C01V C01R H01X 119.4 . . ?
C01R C01V H01Z 119.8 . . ?
C01W C01V C01R 120.5(4) . . ?
C01W C01V H01Z 119.8 . . ?
C01V C01W C020 119.3(4) . . ?
C01V C01W C021 119.9(4) . . ?
C020 C01W C021 120.8(4) . . ?
C01L C01Z H01 119.5 . . ?
C020 C01Z C01L 121.0(4) . . ?
C020 C01Z H01 119.5 . . ?
C01W C020 C01Z 120.3(4) . . ?
C01W C020 H020 119.8 . . ?
C01Z C020 H020 119.8 . . ?
F00B C021 F01U 101.4(4) . . ?
F00B C021 C01W 116.3(4) . . ?
F01Q C021 F00B 113.2(6) . . ?
F01Q C021 F01U 99.4(5) . . ?
F01Q C021 C01W 115.3(4) . . ?
F01U C021 C01W 108.6(5) . . ?
C01X C025 H025 118.6 . . ?
O023 C025 C01X 122.8(9) . . ?
O023 C025 H025 118.6 . . ?
O0 C0 H0 117.0 . . ?
O0 C0 C2 126.0(5) . . ?
C2 C0 H0 117.0 . . ?
C013 C4 C01P 107.1(6) . . ?
C01S C4 C013 134.1(8) . . ?
C01S C4 C01P 118.7(9) . . ?
C1 C4 C013 121.9(3) . . ?
C1 C4 C01Q 120.0 . . ?
C01Q C4 C013 118.1(3) . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C0 115.2(4) . . ?
C1 C2 C3 120.0 . . ?
C3 C2 C0 124.7(4) . . ?
C2 C3 H3 120.0 . . ?
C01U C3 C2 120.0 . . ?
C01U C3 H3 120.0 . . ?
C3 C01U H01U 120.0 . . ?
C3 C01U C01Q 120.0 . . ?
C01Q C01U H01U 120.0 . . ?
C4 C01Q H01Q 120.0 . . ?
C01U C01Q C4 120.0 . . ?
C01U C01Q H01Q 120.0 . . ?
F00I F1 C01O 59.9(7) . . ?
F00I F2 F00D 116.7(14) . . ?
F00I F2 C01O 64.8(9) . . ?
C01O F2 F00D 57.1(7) . . ?
F00D F8 F00C 145(3) . . ?
F00D F8 C01O 78(2) . . ?
C01O F8 F00C 68.9(19) . . ?

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
S001 C013 C4 C01P -7.5(6) . . . . ?
S001 C013 C4 C01S 174.3(9) . . . . ?
S001 C013 C4 C1 -1.5(4) . . . . ?
S001 C013 C4 C01Q 179.5(2) . . . . ?
S004 C01I C01L C01R 15.1(5) . . . . ?
S004 C01I C01L C01Z -163.9(3) . . . . ?
O005 C00K C00P C00S 0.0(4) . . . . ?
O005 C00K C00P C012 179.5(3) . . . . ?
O005 C00M C00S C00P -3.8(3) . . . . ?
O005 C00M C00S C00R 175.6(3) . . . . ?
O007 C00M C00S C00P -125.4(3) . . . . ?
O007 C00M C00S C00R 53.9(4) . . . . ?
O009 C00K C00P C00S -177.7(4) . . . . ?
O009 C00K C00P C012 1.8(5) . . . . ?
F00C C01O F1 F00I -146.0(7) . . . . ?
F00C C01O F2 F00D -81.0(11) . . . . ?
F00C C01O F2 F00I 72.6(14) . . . . ?
F00C C01O F8 F00D 167.7(18) . . . . ?
F00D C01O F1 F00I -48.3(11) . . . . ?
F00D C01O F2 F00I 153.6(9) . . . . ?
F00D C01O F8 F00C -167.7(18) . . . . ?
C00E C00H C00W O006 -178.7(3) . . . . ?
C00E C00H C00W O00G 55.6(5) . . . . ?
C00E C00H C00W O00H -57.0(6) . . . . ?
C00E C00V C013 S001 0.3(4) . . . . ?
C00E C00V C013 C4 -178.3(3) . . . . ?
C00F C00H C00W O006 -0.4(4) . . . . ?
C00F C00H C00W O00G -126.1(3) . . . . ?
C00F C00H C00W O00H 121.3(5) . . . . ?
C00F C00J C00O C016 -177.4(3) . . . . ?
C00F C00J C011 S002 177.7(3) . . . . ?
C00F C00J C011 C01B -3.3(6) . . . . ?
C00H C00E C00L S001 -177.4(3) . . . . ?
C00H C00E C00L C015 -0.5(6) . . . . ?
C00H C00E C00V C013 177.1(3) . . . . ?
C00H C00F C00J C00O 127.2(4) . . . . ?
C00H C00F C00J C011 -52.4(5) . . . . ?
C00H C00F C00X O006 1.8(4) . . . . ?
C00H C00F C00X O00A -178.6(4) . . . . ?
F00I C01O F2 F00D -153.6(9) . . . . ?
F00I C01O F8 F00C -95.1(18) . . . . ?
F00I C01O F8 F00D 73(2) . . . . ?
C00J C00F C00H C00E -3.6(6) . . . . ?
C00J C00F C00H C00W 178.3(3) . . . . ?
C00J C00F C00X O006 -177.4(3) . . . . ?
C00J C00F C00X O00A 2.1(6) . . . . ?
C00J C00O C016 S002 -1.5(4) . . . . ?
C00J C00O C016 C010 177.6(3) . . . . ?
C00K O005 C00M O007 129.1(3) . . . . ?
C00K O005 C00M C00S 3.7(3) . . . . ?
C00K C00P C00S C00M 2.4(4) . . . . ?
C00K C00P C00S C00R -176.9(3) . . . . ?
C00K C00P C012 C018 46.4(5) . . . . ?
C00K C00P C012 C01E -133.5(3) . . . . ?
C00L S001 C013 C00V -0.5(3) . . . . ?
C00L S001 C013 C4 178.2(3) . . . . ?
C00L C00E C00H C00F -38.3(5) . . . . ?
C00L C00E C00H C00W 139.7(3) . . . . ?
C00L C00E C00V C013 0.2(4) . . . . ?
C00M O005 C00K O009 175.4(3) . . . . ?
C00M O005 C00K C00P -2.5(3) . . . . ?
C00N C00R C00S C00M 45.3(5) . . . . ?
C00N C00R C00S C00P -135.6(4) . . . . ?
C00N C00R C019 S003 0.6(4) . . . . ?
C00N C00R C019 C01N -177.3(4) . . . . ?
C00O C00J C011 S002 -1.9(4) . . . . ?
C00O C00J C011 C01B 177.1(3) . . . . ?
C00P C012 C018 C01I 178.5(3) . . . . ?
C00P C012 C01E S004 -179.6(3) . . . . ?
C00P C012 C01E C01M 0.2(6) . . . . ?
C00Q C01H C01K C01F 0.1(7) . . . . ?
C00R C00N C00T S003 1.2(4) . . . . ?
C00R C00N C00T C00Q -179.2(3) . . . . ?
C00S C00P C012 C018 -134.3(4) . . . . ?
C00S C00P C012 C01E 45.8(6) . . . . ?
C00S C00R C019 S003 179.6(3) . . . . ?
C00S C00R C019 C01N 1.7(6) . . . . ?
C00T S003 C019 C00R 0.1(3) . . . . ?
C00T S003 C019 C01N 178.2(3) . . . . ?
C00T C00N C00R C00S 179.8(3) . . . . ?
C00T C00N C00R C019 -1.2(4) . . . . ?
C00T C00Q C00Y C00U -179.8(3) . . . . ?
C00T C00Q C01H C01K 179.6(4) . . . . ?
C00U C01F C01K C01H -0.9(6) . . . . ?
C00V C00E C00H C00F 145.2(3) . . . . ?
C00V C00E C00H C00W -36.9(5) . . . . ?
C00V C00E C00L S001 -0.5(3) . . . . ?
C00V C00E C00L C015 176.4(3) . . . . ?
C00V C013 C4 C01P 170.9(6) . . . . ?
C00V C013 C4 C01S -7.3(11) . . . . ?
C00V C013 C4 C1 177.0(3) . . . . ?
C00V C013 C4 C01Q -2.0(5) . . . . ?
C00W O006 C00X O00A 178.3(3) . . . . ?
C00W O006 C00X C00F -2.1(4) . . . . ?
C00X O006 C00W O00G 131.5(3) . . . . ?
C00X O006 C00W C00H 1.5(3) . . . . ?
C00X O006 C00W O00H -125.7(5) . . . . ?
C00X C00F C00H C00E 177.3(3) . . . . ?
C00X C00F C00H C00W -0.8(4) . . . . ?
C00X C00F C00J C00O -53.8(4) . . . . ?
C00X C00F C00J C011 126.7(4) . . . . ?
C00Y C00Q C00T S003 -175.9(3) . . . . ?
C00Y C00Q C00T C00N 4.5(6) . . . . ?
C00Y C00Q C01H C01K 0.9(6) . . . . ?
C00Y C00U C01A O008 177.2(4) . . . . ?
C00Y C00U C01F C01K 0.7(6) . . . . ?
C00Z C010 C016 S002 -178.6(3) . . . . ?
C00Z C010 C016 C00O 2.4(6) . . . . ?
C00Z C010 C01D C01G -0.2(6) . . . . ?
C00Z C014 C017 C01G 0.1(5) . . . . ?
C00Z C014 C017 C01O 176.6(3) . . . . ?
C010 C00Z C014 C017 -0.4(6) . . . . ?
C010 C01D C01G C017 -0.1(6) . . . . ?
C011 S002 C016 C00O 0.3(3) . . . . ?
C011 S002 C016 C010 -178.9(3) . . . . ?
C011 C00J C00O C016 2.3(4) . . . . ?
C012 C00P C00S C00M -177.0(3) . . . . ?
C012 C00P C00S C00R 3.8(6) . . . . ?
C012 C018 C01I S004 1.9(4) . . . . ?
C012 C018 C01I C01L -177.1(3) . . . . ?
C013 S001 C00L C00E 0.6(3) . . . . ?
C013 S001 C00L C015 -176.7(3) . . . . ?
C013 C4 C1 C2 -179.0(3) . . . . ?
C013 C4 C01Q C01U 179.0(3) . . . . ?
C014 C00Z C010 C016 -179.4(3) . . . . ?
C014 C00Z C010 C01D 0.4(5) . . . . ?
C014 C017 C01G C01D 0.2(6) . . . . ?
C014 C017 C01O F00C -88.8(5) . . . . ?
C014 C017 C01O F00D 157.7(4) . . . . ?
C014 C017 C01O F00I 40.2(7) . . . . ?
C014 C017 C01O F1 0.2(8) . . . . ?
C014 C017 C01O F2 86.8(10) . . . . ?
C014 C017 C01O F8 -152(2) . . . . ?
C016 S002 C011 C00J 1.0(3) . . . . ?
C016 S002 C011 C01B -178.1(3) . . . . ?
C016 C010 C01D C01G 179.7(4) . . . . ?
C017 C01O F1 F00I 103.2(7) . . . . ?
C017 C01O F2 F00D 104.8(5) . . . . ?
C017 C01O F2 F00I -101.6(7) . . . . ?
C017 C01O F8 F00C 99.2(13) . . . . ?
C017 C01O F8 F00D -93.1(14) . . . . ?
C018 C012 C01E S004 0.6(4) . . . . ?
C018 C012 C01E C01M -179.7(4) . . . . ?
C018 C01I C01L C01R -166.0(4) . . . . ?
C018 C01I C01L C01Z 14.9(6) . . . . ?
C019 S003 C00T C00N -0.7(3) . . . . ?
C019 S003 C00T C00Q 179.6(3) . . . . ?
C019 C00R C00S C00M -133.6(3) . . . . ?
C019 C00R C00S C00P 45.5(5) . . . . ?
C01A C00U C00Y C00Q -179.3(3) . . . . ?
C01A C00U C01F C01K -179.7(4) . . . . ?
C01P C01T C01Y C01X -1.2(15) . . . . ?
C01T C01P C4 C013 -179.8(7) . . . . ?
C01T C01P C4 C01S -1.2(13) . . . . ?
C01T C01Y C01X C01S -0.3(16) . . . . ?
C01T C01Y C01X C025 177.2(10) . . . . ?
C01Y C01X C01S C4 1.1(16) . . . . ?
C01Y C01X C025 O023 -3.0(15) . . . . ?
C01X C01S C4 C013 177.8(6) . . . . ?
C01X C01S C4 C01P -0.2(15) . . . . ?
C01S C01X C025 O023 174.6(9) . . . . ?
C01D C010 C016 S002 1.5(5) . . . . ?
C01D C010 C016 C00O -177.4(4) . . . . ?
C01E S004 C01I C018 -1.3(3) . . . . ?
C01E S004 C01I C01L 177.7(3) . . . . ?
C01E C012 C018 C01I -1.6(4) . . . . ?
C01F C00U C00Y C00Q 0.3(5) . . . . ?
C01F C00U C01A O008 -2.4(6) . . . . ?
C01G C017 C01O F00C 87.7(5) . . . . ?
C01G C017 C01O F00D -25.8(6) . . . . ?
C01G C017 C01O F00I -143.3(6) . . . . ?
C01G C017 C01O F1 176.7(7) . . . . ?
C01G C017 C01O F2 -96.7(10) . . . . ?
C01G C017 C01O F8 24(2) . . . . ?
C01H C00Q C00T S003 5.5(5) . . . . ?
C01H C00Q C00T C00N -174.1(4) . . . . ?
C01H C00Q C00Y C00U -1.0(5) . . . . ?
C01I S004 C01E C012 0.4(3) . . . . ?
C01I S004 C01E C01M -179.3(3) . . . . ?
C01I C01L C01R C01V 178.8(4) . . . . ?
C01I C01L C01Z C020 -178.7(4) . . . . ?
C01L C01R C01V C01W -0.1(7) . . . . ?
C01L C01Z C020 C01W -0.2(8) . . . . ?
C01O F00C F8 F00D -21(3) . . . . ?
C01O F00D F2 F00I -26.7(8) . . . . ?
C01O F00D F8 F00C 20(3) . . . . ?
C01O F00I F2 F00D 24.7(7) . . . . ?
C01O C017 C01G C01D -176.4(4) . . . . ?
C01R C01L C01Z C020 2.3(7) . . . . ?
C01R C01V C01W C020 2.2(7) . . . . ?
C01R C01V C01W C021 -177.3(5) . . . . ?
C01V C01W C020 C01Z -2.1(8) . . . . ?
C01V C01W C021 F00B 168.3(5) . . . . ?
C01V C01W C021 F01Q -55.7(9) . . . . ?
C01V C01W C021 F01U 54.7(6) . . . . ?
C01Z C01L C01R C01V -2.1(6) . . . . ?
C020 C01W C021 F00B -11.3(8) . . . . ?
C020 C01W C021 F01Q 124.8(7) . . . . ?
C020 C01W C021 F01U -124.8(5) . . . . ?
C021 C01W C020 C01Z 177.5(5) . . . . ?
C025 C01X C01S C4 -176.7(10) . . . . ?
C0 C2 C3 C01U -177.9(5) . . . . ?
O0 C0 C2 C1 175.5(5) . . . . ?
O0 C0 C2 C3 -6.5(8) . . . . ?
C4 C01P C01T C01Y 1.9(13) . . . . ?
C4 C1 C2 C0 178.1(5) . . . . ?
C4 C1 C2 C3 0.0 . . . . ?
C1 C4 C01Q C01U 0.0 . . . . ?
C1 C2 C3 C01U 0.0 . . . . ?
C2 C3 C01U C01Q 0.0 . . . . ?
C3 C01U C01Q C4 0.0 . . . . ?
C01Q C4 C1 C2 0.0 . . . . ?
F1 F00I C01O F00C 36.7(8) . . . . ?
F1 F00I C01O F00D 145.2(7) . . . . ?
F1 F00I C01O C017 -92.6(8) . . . . ?
F1 F00I C01O F2 169.7(11) . . . . ?
F1 F00I C01O F8 101(3) . . . . ?
F1 F00I F2 F00D 1(3) . . . . ?
F1 F00I F2 C01O -24(2) . . . . ?
F1 C01O F2 F00D -147.3(6) . . . . ?
F1 C01O F2 F00I 6.3(7) . . . . ?
F1 C01O F8 F00C -49.7(18) . . . . ?
F1 C01O F8 F00D 118.0(18) . . . . ?
F2 F00D C01O F00C 134.4(7) . . . . ?
F2 F00D C01O F00I 18.0(7) . . . . ?
F2 F00D C01O C017 -105.5(7) . . . . ?
F2 F00D C01O F1 45.6(11) . . . . ?
F2 F00D C01O F8 144.9(17) . . . . ?
F2 F00D F8 F00C -10(4) . . . . ?
F2 F00D F8 C01O -30.6(12) . . . . ?
F2 F00I C01O F00C -133.1(9) . . . . ?
F2 F00I C01O F00D -24.5(9) . . . . ?
F2 F00I C01O C017 97.7(9) . . . . ?
F2 F00I C01O F1 -169.7(11) . . . . ?
F2 F00I C01O F8 -69(3) . . . . ?
F2 F00I F1 C01O 23(2) . . . . ?
F2 C01O F1 F00I -7.1(8) . . . . ?
F2 C01O F8 F00C -135.4(10) . . . . ?
F2 C01O F8 F00D 32.3(16) . . . . ?
F8 F00C C01O F00D 8.9(13) . . . . ?
F8 F00C C01O F00I 118.9(13) . . . . ?
F8 F00C C01O C017 -111.0(13) . . . . ?
F8 F00C C01O F1 140.2(13) . . . . ?
F8 F00C C01O F2 74.7(18) . . . . ?
F8 F00D C01O F00C -10.5(16) . . . . ?
F8 F00D C01O F00I -126.9(16) . . . . ?
F8 F00D C01O C017 109.6(16) . . . . ?
F8 F00D C01O F1 -99.3(18) . . . . ?
F8 F00D C01O F2 -144.9(17) . . . . ?
F8 F00D F2 F00I 3.3(17) . . . . ?
F8 F00D F2 C01O 30.0(13) . . . . ?
F8 C01O F1 F00I -106(2) . . . . ?
F8 C01O F2 F00D -24.7(16) . . . . ?
F8 C01O F2 F00I 128.9(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.227 0.000 0.000 337.6 69.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
