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

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

data_gua_
_database_code_depnum_ccdc_archive 'CCDC 2284950'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;CNRS Sorbonne Universite
France
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H F6 N O4 S2, C H6 N3'
_chemical_formula_sum            'C3 H6 F6 N4 O4 S2'
_chemical_formula_weight         340.24
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9721(9)
_cell_length_b                   18.6173(9)
_cell_length_c                   25.1641(5)
_cell_angle_alpha                89.960(3)
_cell_angle_beta                 85.636(3)
_cell_angle_gamma                87.428(4)
_cell_volume                     7453.5(6)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    11184
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.3610
_cell_measurement_theta_min      1.6190
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40087
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      293
_diffrn_detector                 'Rigaku Raxis4++ flat IP area detector'
_diffrn_detector_area_resol_mean 10 #pixels/mm
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -90.00  90.00   1.00  120.00   0.00   0.00   0.00    --   180
;
_diffrn_measurement_device       'Newport rotation stage'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136702000
_diffrn_orient_matrix_UB_12      -0.0342176000
_diffrn_orient_matrix_UB_13      -0.0070096000
_diffrn_orient_matrix_UB_21      -0.0422700000
_diffrn_orient_matrix_UB_22      0.0118110000
_diffrn_orient_matrix_UB_23      0.0068838000
_diffrn_orient_matrix_UB_31      -0.0037426000
_diffrn_orient_matrix_UB_32      0.0120054000
_diffrn_orient_matrix_UB_33      -0.0265069000
_diffrn_radiation_monochromator  'multilayer Osmic confocal optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'MM007HF rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12552
_reflns_number_total             20251
_reflns_odcompleteness_completeness 72.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.27
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2443
_refine_ls_number_reflns         20251
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1027
_refine_ls_restrained_S_all      1.108
_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)+(0.1304P)²+19.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2681
_refine_ls_wR_factor_ref         0.2976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Restrained distances
 S1-O2A
 1.416 with sigma of 0.02
 O27A-S16
 1.416 with sigma of 0.02
 S15-O26A
 1.416 with sigma of 0.02
 O1A-S1
 1.416 with sigma of 0.02
 S16-O28A
 1.416 with sigma of 0.02
 O25A-S15
 1.416 with sigma of 0.02
 O4A-S2
 1.416 with sigma of 0.02
 S2-O3A
 1.416 with sigma of 0.02
 O2-S1
 1.416 with sigma of 0.02
 O26-S15
 1.416 with sigma of 0.02
 S16-O27
 1.416 with sigma of 0.02
 S1-O1
 1.416 with sigma of 0.02
 O3-S2
 1.416 with sigma of 0.02
 S15-O25
 1.416 with sigma of 0.02
 S2-O4
 1.416 with sigma of 0.02
 O28-S16
 1.416 with sigma of 0.02
 O26-O25
 2.44 with sigma of 0.02
 O37-S21
 1.416 with sigma of 0.02
 O38-S21
 1.416 with sigma of 0.02
 O3A-O4A
 2.44 with sigma of 0.02
 O38-O37
 2.44 with sigma of 0.02
 O10-S5
 1.416 with sigma of 0.02
 O37A-S21
 1.416 with sigma of 0.02
 O40A-O39A
 2.44 with sigma of 0.02
 O38A-O37A
 2.44 with sigma of 0.02
 O9-S5
 1.416 with sigma of 0.02
 O10A-S5
 1.416 with sigma of 0.02
 O40-O39
 2.44 with sigma of 0.02
 O11-O12
 2.44 with sigma of 0.02
 O2-O1
 2.44 with sigma of 0.02
 O28-O27
 2.44 with sigma of 0.02
 O38A-S21
 1.416 with sigma of 0.02
 O9A-S5
 1.416 with sigma of 0.02
 O3-O4
 2.44 with sigma of 0.02
 O11-S6
 1.416 with sigma of 0.02
 O2A-O1A
 2.44 with sigma of 0.02
 O11A-S6
 1.416 with sigma of 0.02
 O28A-O27A
 2.44 with sigma of 0.02
 O12-S6
 1.416 with sigma of 0.02
 O26A-O25A
 2.44 with sigma of 0.02
 O12A-S6
 1.416 with sigma of 0.02
 O10-O9
 2.44 with sigma of 0.02
 O40A-S22
 1.416 with sigma of 0.02
 O10A-O9A
 2.44 with sigma of 0.02
 O40-S22
 1.416 with sigma of 0.02
 O11A-O12A
 2.44 with sigma of 0.02
 O39A-S22
 1.416 with sigma of 0.02
 S22-O39
 1.416 with sigma of 0.02
 F6A-F4A
 2.122 with sigma of 0.02
 F1A-F2A
 2.122 with sigma of 0.02
 C1-F3A
 1.305 with sigma of 0.02
 F34-F35 = C1-F2A
 1.305 with sigma of 0.02
 F2A-F3A
 2.122 with sigma of 0.02
 F5-F6
 2.122 with sigma of 0.02
 F3A-F1A
 2.122 with sigma of 0.02
 F4A-F5A
 2.122 with sigma of 0.02
 C1-F1A
 1.305 with sigma of 0.02
 F6-F4
 2.122 with sigma of 0.02
 F5A-F6A
 2.122 with sigma of 0.02
 C1-F2
 1.305 with sigma of 0.02
 F5-F4
 2.122 with sigma of 0.02
 F62A-F61A
 2.122 with sigma of 0.02
 F44-F43
 2.122 with sigma of 0.02
 F18A-F16A
 2.122 with sigma of 0.02
 F17-C6
 1.305 with sigma of 0.02
 C2-F4
 1.305 with sigma of 0.02
 F17A-F16A
 2.122 with sigma of 0.02
 F15A-F13A
 2.122 with sigma of 0.02
 F13A-C5
 1.305 with sigma of 0.02
 F15-F14
 2.122 with sigma of 0.02
 F66A-F65A
 2.122 with sigma of 0.02
 F15-F13
 2.122 with sigma of 0.02
 F2-C1
 1.305 with sigma of 0.02
 F63-F61
 2.122 with sigma of 0.02
 C2-F6
 1.305 with sigma of 0.02
 F62-F63
 2.122 with sigma of 0.02
 F15A-C5
 1.305 with sigma of 0.02
 C15-F43A
 1.305 with sigma of 0.02
 F18-F16
 2.122 with sigma of 0.02
 C15-F44A
 1.305 with sigma of 0.02
 F65A-F64A
 2.122 with sigma of 0.02
 C16-F46A
 1.305 with sigma of 0.02
 F1-C1
 1.305 with sigma of 0.02
 C16-F47A
 1.305 with sigma of 0.02
 S1-C1
 1.305 with sigma of 0.02
 C16-F48A
 1.305 with sigma of 0.02
 F65A-F66A
 2.122 with sigma of 0.02
 F48A-F46A
 2.122 with sigma of 0.02
 F46A-F47A
 2.122 with sigma of 0.02
 F14A-C5
 1.305 with sigma of 0.02
 F47A-F48A
 2.122 with sigma of 0.02
 F16A-C6
 1.305 with sigma of 0.02
 F45A-F43A
 2.122 with sigma of 0.02
 F18A-C6
 1.305 with sigma of 0.02
 F43A-F44A
 2.122 with sigma of 0.02
 F17-F18
 2.122 with sigma of 0.02
 F44A-F45A
 2.122 with sigma of 0.02
 F63A-F61A
 2.122 with sigma of 0.02
 F63-F62
 2.122 with sigma of 0.02
 F62A-F63A
 2.122 with sigma of 0.02
 F1A-C1
 1.305 with sigma of 0.02
 F64-F65
 2.122 with sigma of 0.02
 F2A-C1
 1.305 with sigma of 0.02
 F65-F66
 2.122 with sigma of 0.02
 F66-F64
 2.122 with sigma of 0.02
 F66A-F64A
 2.122 with sigma of 0.02
 C22-F66
 1.305 with sigma of 0.02
 C2-F5A
 1.305 with sigma of 0.02
 C22-F64
 1.305 with sigma of 0.02
 C2-F6A
 1.305 with sigma of 0.02
 C22-F65
 1.305 with sigma of 0.02
 F13-C5
 1.305 with sigma of 0.02
 C21-F61
 1.305 with sigma of 0.02
 F14-C5
 1.305 with sigma of 0.02
 C21-F62
 1.305 with sigma of 0.02
 F15-C5
 1.305 with sigma of 0.02
 C21-F63
 1.305 with sigma of 0.02
 C21-F61A
 1.305 with sigma of 0.02
 F16-C6
 1.305 with sigma of 0.02
 C21-F62A
 1.305 with sigma of 0.02
 F17A-C6
 1.305 with sigma of 0.02
 C21-F63A
 1.305 with sigma of 0.02
 F18-C6
 1.305 with sigma of 0.02
 C22-F66A
 1.305 with sigma of 0.02
 F16-F17
 2.122 with sigma of 0.02
 C22-F64A
 1.305 with sigma of 0.02
 F61A-F62A
 2.122 with sigma of 0.02
 C22-F65A
 1.305 with sigma of 0.02
 F14-F13
 2.122 with sigma of 0.02
 F48-F46
 2.122 with sigma of 0.02
 F62-F61
 2.122 with sigma of 0.02
 F46-F47
 2.122 with sigma of 0.02
 F65-F64
 2.122 with sigma of 0.02
 F47-F48
 2.122 with sigma of 0.02
 F64-F66
 2.122 with sigma of 0.02
 F45-F43
 2.122 with sigma of 0.02
 F64A-F65A
 2.122 with sigma of 0.02
 F43-F44
 2.122 with sigma of 0.02
 F61A-F63A
 2.122 with sigma of 0.02
 F44-F45
 2.122 with sigma of 0.02
 F63A-F62A
 2.122 with sigma of 0.02
 C15-F45
 1.305 with sigma of 0.02
 F18A-F17A
 2.122 with sigma of 0.02
 C15-F43
 1.305 with sigma of 0.02
 F15A-F14A
 2.122 with sigma of 0.02
 C15-F44
 1.305 with sigma of 0.02
 F14A-F13A
 2.122 with sigma of 0.02
 F3A-C1
 1.305 with sigma of 0.02
 C16-F48
 1.305 with sigma of 0.02
 C2-F4A
 1.305 with sigma of 0.02
 C16-F46
 1.305 with sigma of 0.02
 C2-F5
 1.305 with sigma of 0.02
 C16-F47
 1.305 with sigma of 0.02
 F45A-C15
 1.305 with sigma of 0.02
 F3-F2
 2.122 with sigma of 0.02
 F1-F2
 1.305 with sigma of 0.02
 C1-F3
 1.305 with sigma of 0.02
 C1-F1
 1.305 with sigma of 0.02
 F3-F1
 2.122 with sigma of 0.02
 F2-F3
 2.122 with sigma of 0.02
 F2-F1
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O26) = Uanis(S15)
4. Rigid body (RIGU) restrains
 O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, S2, O4, O4A, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8A, O28, O28A, S16, O27, O27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O2A, S1, O1, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O37, O37A, O38, O38A, S21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S22, O39, O39A, O40, O40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3A, C1, F1A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, F1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S15, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F62A(0.5) F1(0.5) F14(0.5) F13(0.5) F44A(0.5) F16A(0.5) F66A(0.5)
 F18A(0.5) F5(0.5) O37A(0.5) F6(0.5) F2(0.5) F47A(0.5) F65A(0.5) F64A(0.5)
 F63A(0.5) F48A(0.5) F4(0.5) F43A(0.5) F15(0.5) F46A(0.5) F45A(0.5) O26A(0.5)
 F61A(0.5) O39A(0.5) F17A(0.5) O9(0.5) O28A(0.5) O27A(0.5) O2(0.5) N1(0.5)
 H1(0.5) O4(0.5) O1(0.5) O3A(0.5) O10(0.5) O12A(0.5) N3A(0.5) H3A(0.5)
 O11A(0.5) O40A(0.5) O25A(0.5) N11(0.5) H11(0.5) O38A(0.5) N8A(0.5) H8A(0.5)
 N8(0.5) H8(0.5) N1A(0.5) H1A(0.5) N3(0.5) H3(0.5) N11A(0.5) H11A(0.5) O3(0.5)
 O2A(0.5) O1A(0.5) O4A(0.5) O26(0.5) O28(0.5) O27(0.5) O25(0.5) O37(0.5)
 O38(0.5) O39(0.5) O9A(0.5) O40(0.5) O12(0.5) O10A(0.5) O11(0.5) F4A(0.5)
 F5A(0.5) F3A(0.5) F1A(0.5) F6A(0.5) F2A(0.5) F65(0.5) F64(0.5) F14A(0.5)
 F15A(0.5) F66(0.5) F62(0.5) F17(0.5) F16(0.5) F13A(0.5) F43(0.5) F44(0.5)
 F63(0.5) F61(0.5) F48(0.5) F47(0.5) F46(0.5) F45(0.5) F18(0.5) F3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), N10(H10), N9(H9), N7(H7), N12(H12), N5(H5), N2(H2), N1(H1),
 N3A(H3A), N11(H11), N8A(H8A), N8(H8), N1A(H1A), N3(H3), N11A(H11A)
6.b X=CH2 refined with riding coordinates:
 N01J(H01A,H01B), N21(H21A,H21B), N28(H28A,H28B), N39(H39A,H39B), N29(H29A,
 H29B), N023(H02A,H02B), N42(H42A,H42B), N20(H20A,H20B), N19(H19A,H19B),
 N36(H36A,H36B), N02H(H02C,H02D), N30(H30A,H30B), N27(H27A,H27B), N17(H17A,
 H17B), N24(H24A,H24B), N44(H44A,H44B), N26(H26A,H26B), N16(H16A,H16B),
 N37(H37A,H37B), N35(H35A,H35B), N18(H18A,H18B), N33(H33A,H33B), N31(H31A,H31B),
  N25(H25A,H25B), N34(H34A,H34B), N15(H15A,H15B), N45(H45A,H45B), N40(H40A,
 H40B), N32(H32A,H32B), N43(H43A,H43B), N13(H13A,H13B), N23(H23A,H23B),
 N22(H22A,H22B), N38(H38A,H38B), N14(H14A,H14B), N41(H41A,H41B)
;
_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
S23 S 0.47472(13) 0.64066(9) 1.08026(7) 0.0486(5) Uani 1 1 d . . . . .
S17 S 0.46192(13) 0.63905(10) 0.58101(7) 0.0516(5) Uani 1 1 d . . . . .
S3 S 0.50211(12) -0.08870(10) 0.43227(7) 0.0491(5) Uani 1 1 d . . . . .
S12 S 0.86737(13) 0.13937(10) 0.46250(8) 0.0522(5) Uani 1 1 d . . . . .
S4 S 0.47124(13) -0.13653(9) 0.33017(7) 0.0478(5) Uani 1 1 d . . . . .
S10 S 0.53075(14) 0.13780(10) 0.16884(7) 0.0531(5) Uani 1 1 d . . . . .
S7 S 0.83761(13) -0.16618(11) 0.11091(8) 0.0546(5) Uani 1 1 d . . . . .
S20 S 0.84922(13) 0.63367(11) 0.96599(8) 0.0540(5) Uani 1 1 d . . . . .
S13 S 0.86177(14) 0.33337(11) 0.60878(8) 0.0561(5) Uani 1 1 d . . . . .
S18 S 0.50556(15) 0.58900(11) 0.68036(7) 0.0597(6) Uani 1 1 d . . . . .
S24 S 0.50984(13) 0.59012(10) 1.18175(7) 0.0521(5) Uani 1 1 d . . . . .
S8 S 0.84672(12) -0.11797(11) 0.21572(8) 0.0539(5) Uani 1 1 d . . . . .
S14 S 0.87147(13) 0.37904(11) 0.71389(8) 0.0567(5) Uani 1 1 d . . . . .
S9 S 0.48416(15) 0.09168(11) 0.06948(7) 0.0584(6) Uani 1 1 d . . . . .
S19 S 0.84569(13) 0.58302(12) 0.86117(8) 0.0576(5) Uani 1 1 d . . . . .
S11 S 0.85229(13) 0.08686(11) 0.35942(8) 0.0559(5) Uani 1 1 d . . . . .
S21 S 0.13998(16) 0.66801(12) 0.78754(9) 0.0659(6) Uani 1 1 d D . . . .
S5 S 0.10945(13) -0.13126(13) 0.14317(8) 0.0603(6) Uani 1 1 d D . . . .
S22 S 0.11479(14) 0.62139(13) 0.89342(8) 0.0628(6) Uani 1 1 d D . . . .
S1 S 0.84901(16) -0.16532(14) 0.71769(9) 0.0712(6) Uani 1 1 d D . . . .
O42 O 0.5082(4) 0.5764(3) 1.0550(2) 0.0648(15) Uani 1 1 d . . . . .
O20 O 0.8939(4) 0.2062(3) 0.4820(2) 0.0718(16) Uani 1 1 d . . . . .
O16 O 0.8722(4) -0.0514(3) 0.2367(2) 0.0685(16) Uani 1 1 d . . . . .
O35 O 0.8948(4) 0.5710(3) 0.9805(2) 0.0703(16) Uani 1 1 d . . . . .
O47 O 0.4966(4) 0.0777(3) 0.1956(2) 0.0718(17) Uani 1 1 d . . . . .
F35 F 0.7116(4) 0.1778(4) 0.4812(3) 0.102(2) Uani 1 1 d D . . . .
O41 O 0.4902(4) 0.7073(3) 1.0540(2) 0.0703(16) Uani 1 1 d . . . . .
O14 O 0.8391(5) -0.2382(3) 0.1289(2) 0.083(2) Uani 1 1 d . . . . .
O18 O 0.8516(4) 0.0160(3) 0.3800(2) 0.0702(16) Uani 1 1 d . . . . .
O24 O 0.8911(4) 0.4464(3) 0.7365(2) 0.0776(18) Uani 1 1 d . . . . .
O15 O 0.8912(4) -0.1815(3) 0.2302(2) 0.0762(17) Uani 1 1 d . . . . .
O21 O 0.8650(4) 0.2608(3) 0.6260(2) 0.0748(17) Uani 1 1 d . . . . .
O36 O 0.8722(4) 0.7010(3) 0.9869(2) 0.0761(17) Uani 1 1 d . . . . .
O6 O 0.4864(4) -0.0168(3) 0.4162(2) 0.0725(17) Uani 1 1 d . . . . .
O29 O 0.4943(4) 0.5746(3) 0.5547(2) 0.0729(17) Uani 1 1 d . . . . .
O19 O 0.9121(4) 0.0758(3) 0.4768(2) 0.0712(16) Uani 1 1 d . . . . .
F40 F 0.7415(4) 0.2998(4) 0.7285(3) 0.107(2) Uani 1 1 d . . . . .
F34 F 0.7300(4) 0.0726(3) 0.4821(3) 0.102(2) Uani 1 1 d D . . . .
O48 O 0.5191(4) 0.2055(3) 0.1956(2) 0.0781(18) Uani 1 1 d . . . . .
O31 O 0.4847(5) 0.5181(3) 0.6659(2) 0.092(2) Uani 1 1 d . . . . .
O43 O 0.4926(5) 0.5193(3) 1.1663(2) 0.0810(19) Uani 1 1 d . . . . .
O23 O 0.9219(4) 0.3176(3) 0.7259(2) 0.0786(18) Uani 1 1 d . . . . .
F58 F 0.7140(4) 0.5606(4) 0.9814(3) 0.116(2) Uani 1 1 d . . . . .
O34 O 0.8481(4) 0.5112(3) 0.8805(2) 0.0785(18) Uani 1 1 d . . . . .
F59 F 0.6915(4) 0.6726(4) 0.9799(3) 0.117(2) Uani 1 1 d . . . . .
N6 N 0.8557(4) 0.1473(3) 0.4021(2) 0.0508(15) Uani 1 1 d . . . . .
H6 H 0.850471 0.190666 0.390592 0.061 Uiso 1 1 calc R U . . .
O8 O 0.5040(4) -0.0744(3) 0.3056(2) 0.0632(15) Uani 1 1 d . . . . .
O46 O 0.5010(5) 0.0193(3) 0.0839(2) 0.0814(19) Uani 1 1 d . . . . .
O7 O 0.4883(4) -0.2042(3) 0.3040(2) 0.0764(18) Uani 1 1 d . . . . .
F36 F 0.7668(5) 0.1331(4) 0.5467(2) 0.131(3) Uani 1 1 d . . . . .
N01J N 0.4836(4) -0.1407(3) 0.1023(2) 0.0588(17) Uani 1 1 d . . . . .
H01A H 0.484040 -0.101309 0.084405 0.071 Uiso 1 1 calc R U . . .
H01B H 0.480769 -0.181114 0.086218 0.071 Uiso 1 1 calc R U . . .
O45 O 0.5090(5) 0.1151(4) 0.0177(2) 0.092(2) Uani 1 1 d . . . . .
O5 O 0.4694(4) -0.1114(3) 0.4832(2) 0.0784(18) Uani 1 1 d . . . . .
N4 N 0.8359(4) -0.1066(3) 0.1559(3) 0.0579(17) Uani 1 1 d . . . . .
H4 H 0.828020 -0.062858 0.145748 0.069 Uiso 1 1 calc R U . . .
N10 N 0.8419(4) 0.6428(3) 0.9047(2) 0.0540(16) Uani 1 1 d . . . . .
H10 H 0.834818 0.686181 0.893654 0.065 Uiso 1 1 calc R U . . .
N9 N 0.4829(4) 0.6482(3) 0.6397(2) 0.0608(18) Uani 1 1 d . . . . .
H9 H 0.481854 0.691684 0.651246 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5057(5) 0.3581(4) 0.5952(3) 0.0518(19) Uani 1 1 d . . . . .
F24 F 0.7446(5) -0.1286(5) 0.2991(2) 0.139(3) Uani 1 1 d . . . . .
O30 O 0.4740(4) 0.7052(3) 0.5543(2) 0.0796(19) Uani 1 1 d . . . . .
C27 C 0.4875(5) -0.1390(4) 0.1551(3) 0.0533(19) Uani 1 1 d . . . . .
F57 F 0.6827(4) 0.5863(5) 0.8717(3) 0.126(3) Uani 1 1 d . . . . .
F22 F 0.7085(4) -0.1866(4) 0.2320(3) 0.123(3) Uani 1 1 d . . . . .
N21 N 0.9645(4) 0.1637(4) 0.6986(3) 0.0679(19) Uani 1 1 d . . . . .
H21A H 1.001196 0.163529 0.721894 0.081 Uiso 1 1 calc R U . . .
H21B H 0.944924 0.203764 0.686580 0.081 Uiso 1 1 calc R U . . .
N28 N 0.5095(5) 0.2983(3) 0.5676(3) 0.073(2) Uani 1 1 d . . . . .
H28A H 0.511056 0.299762 0.533432 0.087 Uiso 1 1 calc R U . . .
H28B H 0.510571 0.257526 0.583742 0.087 Uiso 1 1 calc R U . . .
N7 N 0.8597(4) 0.3920(3) 0.6539(3) 0.0596(17) Uani 1 1 d . . . . .
H7 H 0.851244 0.435946 0.644307 0.072 Uiso 1 1 calc R U . . .
O44 O 0.4792(4) 0.6160(4) 1.2332(2) 0.085(2) Uani 1 1 d . . . . .
N12 N 0.4896(4) 0.6496(3) 1.1401(2) 0.0568(17) Uani 1 1 d . . . . .
H12 H 0.486366 0.693021 1.151928 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5015(5) 0.1427(4) 0.3455(3) 0.0505(18) Uani 1 1 d . . . . .
N39 N 0.5133(4) 0.3573(4) 1.1475(3) 0.0649(18) Uani 1 1 d . . . . .
H39A H 0.513525 0.396567 1.165397 0.078 Uiso 1 1 calc R U . . .
H39B H 0.516058 0.316527 1.163490 0.078 Uiso 1 1 calc R U . . .
N29 N 0.5019(5) 0.3562(4) 0.6482(2) 0.0656(19) Uani 1 1 d . . . . .
H29A H 0.498532 0.395627 0.666237 0.079 Uiso 1 1 calc R U . . .
H29B H 0.502961 0.315564 0.664497 0.079 Uiso 1 1 calc R U . . .
N023 N 0.4918(5) -0.0781(3) 0.1797(3) 0.070(2) Uani 1 1 d . . . . .
H02A H 0.495001 -0.077272 0.213608 0.084 Uiso 1 1 calc R U . . .
H02B H 0.491525 -0.038541 0.161952 0.084 Uiso 1 1 calc R U . . .
F60 F 0.7432(5) 0.6244(5) 1.0472(2) 0.145(3) Uani 1 1 d . . . . .
N42 N 0.8920(5) 0.9139(4) 0.8628(3) 0.075(2) Uani 1 1 d . . . . .
H42A H 0.890558 0.955045 0.878481 0.090 Uiso 1 1 calc R U . . .
H42B H 0.896144 0.911547 0.828574 0.090 Uiso 1 1 calc R U . . .
O17 O 0.9085(5) 0.1002(4) 0.3142(3) 0.095(2) Uani 1 1 d . . . . .
N20 N 0.9679(5) 0.0414(4) 0.6993(3) 0.075(2) Uani 1 1 d . . . . .
H20A H 1.004594 0.040726 0.722629 0.090 Uiso 1 1 calc R U . . .
H20B H 0.950487 0.001630 0.687770 0.090 Uiso 1 1 calc R U . . .
F69 F 0.3351(4) 0.5795(4) 1.1071(3) 0.132(3) Uani 1 1 d . . . . .
N19 N 0.8850(5) 0.1030(4) 0.6438(3) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.867250 0.142998 0.630680 0.090 Uiso 1 1 calc R U . . .
H19B H 0.867909 0.063000 0.632456 0.090 Uiso 1 1 calc R U . . .
N5 N 0.5089(4) 0.1490(3) 0.1102(2) 0.0611(18) Uani 1 1 d . . . . .
H5 H 0.510546 0.192382 0.098665 0.073 Uiso 1 1 calc R U . . .
F38 F 0.7465(5) 0.4143(4) 0.5688(3) 0.139(3) Uani 1 1 d . . . . .
N36 N 0.1330(5) 0.3981(4) 0.8562(3) 0.078(2) Uani 1 1 d . . . . .
H36A H 0.156089 0.358864 0.867414 0.094 Uiso 1 1 calc R U . . .
H36B H 0.144407 0.438667 0.869585 0.094 Uiso 1 1 calc R U . . .
F23 F 0.6905(4) -0.0725(4) 0.2353(3) 0.121(2) Uani 1 1 d . . . . .
F32 F 0.7394(5) 0.1667(4) 0.3162(3) 0.142(3) Uani 1 1 d . . . . .
N2 N 0.4850(5) -0.1468(3) 0.3902(2) 0.0623(18) Uani 1 1 d . . . . .
H2 H 0.482961 -0.190237 0.401752 0.075 Uiso 1 1 calc R U . . .
F28 F 0.6643(5) 0.0593(5) 0.1387(3) 0.138(3) Uani 1 1 d . . . . .
N02H N 0.4879(5) -0.1993(3) 0.1817(3) 0.071(2) Uani 1 1 d . . . . .
H02C H 0.491056 -0.198869 0.215612 0.085 Uiso 1 1 calc R U . . .
H02D H 0.484998 -0.239464 0.165163 0.085 Uiso 1 1 calc R U . . .
N30 N 0.5041(5) 0.4200(3) 0.5707(3) 0.070(2) Uani 1 1 d . . . . .
H30A H 0.505619 0.421442 0.536517 0.084 Uiso 1 1 calc R U . . .
H30B H 0.501555 0.459337 0.588826 0.084 Uiso 1 1 calc R U . . .
F31 F 0.7352(5) 0.0556(4) 0.3002(3) 0.131(3) Uani 1 1 d . . . . .
N27 N 0.9565(5) 0.4169(4) 0.9504(3) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.934139 0.456300 0.938970 0.084 Uiso 1 1 calc R U . . .
H27B H 0.991133 0.418105 0.974915 0.084 Uiso 1 1 calc R U . . .
N17 N 0.5001(4) 0.1449(4) 0.3976(3) 0.0632(18) Uani 1 1 d . . . . .
H17A H 0.496214 0.105827 0.415679 0.076 Uiso 1 1 calc R U . . .
H17B H 0.502936 0.185339 0.413624 0.076 Uiso 1 1 calc R U . . .
F68 F 0.3219(4) 0.6919(5) 1.1033(3) 0.134(3) Uani 1 1 d . . . . .
N24 N 0.8987(5) 0.4181(4) 0.3573(3) 0.077(2) Uani 1 1 d . . . . .
H24A H 0.895035 0.459383 0.372902 0.092 Uiso 1 1 calc R U . . .
H24B H 0.901240 0.415564 0.323138 0.092 Uiso 1 1 calc R U . . .
N44 N 0.0971(5) 0.8409(4) 0.8899(3) 0.074(2) Uani 1 1 d . . . . .
H44A H 0.098313 0.800314 0.873485 0.089 Uiso 1 1 calc R U . . .
H44B H 0.092304 0.842089 0.924200 0.089 Uiso 1 1 calc R U . . .
O32 O 0.4820(5) 0.6143(4) 0.7323(2) 0.096(2) Uani 1 1 d . . . . .
N26 N 0.9738(5) 0.2958(4) 0.9470(3) 0.074(2) Uani 1 1 d . . . . .
H26A H 1.009452 0.296995 0.970900 0.089 Uiso 1 1 calc R U . . .
H26B H 0.961498 0.255274 0.933919 0.089 Uiso 1 1 calc R U . . .
F33 F 0.6902(4) 0.0974(5) 0.3764(3) 0.145(3) Uani 1 1 d . . . . .
F11 F 0.3172(4) -0.1757(4) 0.3483(3) 0.131(3) Uani 1 1 d . . . . .
F12 F 0.3400(4) -0.1124(5) 0.2789(3) 0.151(3) Uani 1 1 d . . . . .
F10 F 0.3304(4) -0.0638(4) 0.3561(3) 0.126(3) Uani 1 1 d . . . . .
N16 N 0.4971(5) 0.0815(3) 0.3213(3) 0.068(2) Uani 1 1 d . . . . .
H16A H 0.499110 0.079867 0.287050 0.082 Uiso 1 1 calc R U . . .
H16B H 0.492296 0.042555 0.339481 0.082 Uiso 1 1 calc R U . . .
F29 F 0.6834(5) 0.1713(5) 0.1380(3) 0.144(3) Uani 1 1 d . . . . .
F56 F 0.7326(5) 0.6589(4) 0.8154(4) 0.145(3) Uani 1 1 d . . . . .
F42 F 0.7731(5) 0.3583(5) 0.7969(3) 0.154(3) Uani 1 1 d . . . . .
F67 F 0.3427(5) 0.6313(6) 1.0304(3) 0.164(4) Uani 1 1 d . . . . .
N37 N 0.5048(5) 0.4210(3) 1.0708(3) 0.0659(19) Uani 1 1 d . . . . .
H37A H 0.504874 0.460821 1.088101 0.079 Uiso 1 1 calc R U . . .
H37B H 0.501887 0.421556 1.036772 0.079 Uiso 1 1 calc R U . . .
F20 F 0.7260(5) -0.1908(4) 0.0458(3) 0.134(3) Uani 1 1 d . . . . .
O33 O 0.9036(5) 0.6000(5) 0.8181(3) 0.101(2) Uani 1 1 d . . . . .
N35 N 0.0628(5) 0.3344(4) 0.7982(3) 0.074(2) Uani 1 1 d . . . . .
H35A H 0.027820 0.332894 0.773931 0.089 Uiso 1 1 calc R U . . .
H35B H 0.086469 0.295301 0.809138 0.089 Uiso 1 1 calc R U . . .
F41 F 0.7135(4) 0.4118(4) 0.7348(3) 0.129(3) Uani 1 1 d . . . . .
N18 N 0.5089(5) 0.2019(3) 0.3179(3) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.510850 0.200338 0.283700 0.086 Uiso 1 1 calc R U . . .
H18B H 0.511761 0.242338 0.333997 0.086 Uiso 1 1 calc R U . . .
N33 N 0.9404(5) 0.9168(4) 0.4544(3) 0.074(2) Uani 1 1 d . . . . .
H33A H 0.920828 0.957015 0.442488 0.089 Uiso 1 1 calc R U . . .
H33B H 0.974761 0.916600 0.479103 0.089 Uiso 1 1 calc R U . . .
N31 N 0.9506(5) 0.7952(4) 0.4519(3) 0.075(2) Uani 1 1 d . . . . .
H31A H 0.986553 0.795269 0.475681 0.091 Uiso 1 1 calc R U . . .
H31B H 0.935902 0.755219 0.439250 0.091 Uiso 1 1 calc R U . . .
F37 F 0.7480(5) 0.3052(4) 0.5460(3) 0.139(3) Uani 1 1 d . . . . .
F7 F 0.6381(5) -0.0565(5) 0.4729(3) 0.145(3) Uani 1 1 d . . . . .
O13 O 0.8932(5) -0.1484(4) 0.0675(3) 0.100(2) Uani 1 1 d . . . . .
C26 C 0.9385(5) 0.1028(4) 0.6813(3) 0.0540(19) Uani 1 1 d . . . . .
F72 F 0.6483(5) 0.5490(5) 1.2211(3) 0.152(3) Uani 1 1 d . . . . .
N25 N 0.8856(4) 0.3540(4) 0.8935(3) 0.070(2) Uani 1 1 d . . . . .
H25A H 0.863240 0.393407 0.882073 0.084 Uiso 1 1 calc R U . . .
H25B H 0.873321 0.313494 0.880357 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5090(5) 0.3595(4) 1.0962(3) 0.0502(18) Uani 1 1 d . . . . .
F8 F 0.6372(5) -0.1646(5) 0.4477(5) 0.172(4) Uani 1 1 d . . . . .
C33 C 0.8880(5) 0.8548(5) 0.8911(4) 0.066(2) Uani 1 1 d . . . . .
C31 C 0.9381(5) 0.3557(4) 0.9306(3) 0.0511(18) Uani 1 1 d . . . . .
O22 O 0.9160(5) 0.3529(4) 0.5647(3) 0.095(2) Uani 1 1 d . . . . .
C32 C 0.9179(5) 0.8564(4) 0.4350(3) 0.0526(19) Uani 1 1 d . . . . .
F39 F 0.6995(4) 0.3388(5) 0.6229(3) 0.145(3) Uani 1 1 d . . . . .
N34 N 0.0450(5) 0.4560(4) 0.8026(3) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.009886 0.455488 0.778317 0.094 Uiso 1 1 calc R U . . .
H34B H 0.057098 0.496151 0.816331 0.094 Uiso 1 1 calc R U . . .
F55 F 0.7366(5) 0.5495(5) 0.7972(3) 0.148(3) Uani 1 1 d . . . . .
N15 N 0.8852(5) -0.3359(4) 0.6131(3) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.880568 -0.295424 0.629821 0.104 Uiso 1 1 calc R U . . .
H15B H 0.888036 -0.336716 0.578872 0.104 Uiso 1 1 calc R U . . .
C29 C 0.9004(6) 0.3588(5) 0.3859(4) 0.071(2) Uani 1 1 d . . . . .
F62A F 0.2645(15) 0.6524(13) 0.7155(5) 0.119(8) Uani 0.5 1 d D . P A 2
F51 F 0.3254(5) 0.5776(5) 0.6146(3) 0.134(3) Uani 1 1 d . . . . .
N45 N 0.0997(5) 0.9625(4) 0.8879(3) 0.084(2) Uani 1 1 d . . . . .
H45A H 0.094362 0.964172 0.922179 0.101 Uiso 1 1 calc R U . . .
H45B H 0.103195 1.001582 0.869842 0.101 Uiso 1 1 calc R U . . .
N40 N 0.8938(6) 0.7905(4) 0.8663(3) 0.091(3) Uani 1 1 d . . . . .
H40A H 0.893349 0.751573 0.884697 0.110 Uiso 1 1 calc R U . . .
H40B H 0.897939 0.788429 0.832065 0.110 Uiso 1 1 calc R U . . .
F21 F 0.7214(7) -0.0858(5) 0.0728(4) 0.187(5) Uani 1 1 d . . . . .
C35 C 0.0800(5) 0.3959(4) 0.8184(3) 0.0549(19) Uani 1 1 d . . . . .
C22 C 0.2116(7) 0.6295(6) 0.9253(4) 0.089(3) Uani 1 1 d D . . . .
F1 F 0.7169(19) -0.1577(17) 0.7897(6) 0.206(17) Uani 0.5 1 d D . P B 1
F30 F 0.6699(5) 0.1164(6) 0.2120(3) 0.161(4) Uani 1 1 d . . . . .
N32 N 0.8655(5) 0.8565(4) 0.3973(3) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.845831 0.896563 0.385340 0.090 Uiso 1 1 calc R U . . .
H32B H 0.850829 0.816477 0.384655 0.090 Uiso 1 1 calc R U . . .
F14 F 0.2555(12) -0.1781(10) 0.1581(10) 0.128(9) Uani 0.5 1 d D . P C 1
N43 N 0.1096(5) 0.8983(4) 0.8108(3) 0.085(2) Uani 1 1 d . . . . .
H43A H 0.110871 0.857808 0.794248 0.102 Uiso 1 1 calc R U . . .
H43B H 0.113100 0.937697 0.793050 0.102 Uiso 1 1 calc R U . . .
F25 F 0.3390(5) 0.0793(7) 0.1191(4) 0.179(4) Uani 1 1 d . . . . .
F50 F 0.3103(5) 0.6906(6) 0.6061(3) 0.156(4) Uani 1 1 d . . . . .
C11 C 0.7484(7) 0.1031(6) 0.3370(4) 0.083(3) Uani 1 1 d . . . . .
F19 F 0.6765(4) -0.1649(7) 0.1234(4) 0.198(5) Uani 1 1 d . . . . .
F9 F 0.6525(5) -0.0810(6) 0.3916(4) 0.176(4) Uani 1 1 d . . . . .
N13 N 0.8939(6) -0.4583(4) 0.6141(3) 0.088(3) Uani 1 1 d . . . . .
H13A H 0.895133 -0.498280 0.631177 0.106 Uiso 1 1 calc R U . . .
H13B H 0.896773 -0.458413 0.579793 0.106 Uiso 1 1 calc R U . . .
C14 C 0.7666(7) 0.3608(6) 0.7449(4) 0.080(3) Uani 1 1 d . . . . .
N23 N 0.8966(5) 0.3617(5) 0.4377(3) 0.090(2) Uani 1 1 d . . . . .
H23A H 0.892890 0.402642 0.453687 0.108 Uiso 1 1 calc R U . . .
H23B H 0.897694 0.322620 0.455929 0.108 Uiso 1 1 calc R U . . .
F71 F 0.6462(6) 0.6554(5) 1.1917(5) 0.192(5) Uani 1 1 d . . . . .
C4 C 0.3570(7) -0.1203(7) 0.3293(4) 0.081(3) Uani 1 1 d . . . . .
F49 F 0.3236(5) 0.6232(6) 0.5370(3) 0.163(4) Uani 1 1 d . . . . .
N22 N 0.9089(6) 0.2953(4) 0.3614(3) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.911880 0.256454 0.379817 0.109 Uiso 1 1 calc R U . . .
H22B H 0.911454 0.293121 0.327201 0.109 Uiso 1 1 calc R U . . .
C36 C 0.1023(5) 0.9000(5) 0.8632(3) 0.061(2) Uani 1 1 d . . . . .
F13 F 0.1965(14) -0.1237(14) 0.2262(5) 0.124(10) Uani 0.5 1 d D . P C 1
C5 C 0.2066(6) -0.1239(5) 0.1762(4) 0.078(3) Uani 1 1 d D . . . .
N38 N 0.5090(5) 0.2994(4) 1.0680(3) 0.083(2) Uani 1 1 d . . . . .
H38A H 0.511887 0.258415 1.083720 0.099 Uiso 1 1 calc R U . . .
H38B H 0.506045 0.301392 1.034081 0.099 Uiso 1 1 calc R U . . .
N14 N 0.8834(6) -0.3959(5) 0.6923(3) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.884568 -0.435556 0.709768 0.109 Uiso 1 1 calc R U . . .
H14B H 0.879417 -0.355481 0.708995 0.109 Uiso 1 1 calc R U . . .
F44A F 0.772(2) 0.6324(18) 0.2802(7) 0.191(19) Uani 0.5 1 d D . P D 2
C10 C 0.6444(7) 0.1208(7) 0.1631(4) 0.086(3) Uani 1 1 d . . . . .
N41 N 0.8817(5) 0.8572(5) 0.9433(3) 0.091(3) Uani 1 1 d . . . . .
H41A H 0.880168 0.897995 0.959463 0.109 Uiso 1 1 calc R U . . .
H41B H 0.879110 0.818068 0.961354 0.109 Uiso 1 1 calc R U . . .
F16A F 0.2633(13) -0.1776(9) 0.0383(8) 0.135(7) Uani 0.5 1 d D . P E 2
F66A F 0.1993(16) 0.6299(16) 0.9749(5) 0.141(12) Uani 0.5 1 d D . P F 2
C25 C 0.8878(5) -0.3970(5) 0.6403(4) 0.064(2) Uani 1 1 d . . . . .
C23 C 0.3608(7) 0.6347(7) 1.0809(5) 0.089(3) Uani 1 1 d . . . . .
C8 C 0.7404(7) -0.1275(7) 0.2470(4) 0.083(3) Uani 1 1 d . . . . .
C12 C 0.7646(7) 0.1303(6) 0.4949(4) 0.079(3) Uani 1 1 d . . . . .
F70 F 0.6588(5) 0.5666(6) 1.1374(4) 0.180(4) Uani 1 1 d . . . . .
C17 C 0.3465(8) 0.6325(8) 0.5857(4) 0.092(3) Uani 1 1 d . . . . .
F26 F 0.3404(6) 0.0660(5) 0.0354(4) 0.173(4) Uani 1 1 d . . . . .
S15 S 0.86621(17) 0.63691(15) 0.35908(9) 0.0752(7) Uani 1 1 d D . . . .
C19 C 0.7443(7) 0.5964(6) 0.8351(4) 0.083(3) Uani 1 1 d . . . . .
F18A F 0.2970(19) -0.0691(12) 0.0363(10) 0.143(10) Uani 0.5 1 d D . P E 2
F5 F 0.7759(16) -0.1302(17) 0.5316(5) 0.156(12) Uani 0.5 1 d D . P G 1
C9 C 0.3679(9) 0.1047(8) 0.0744(6) 0.107(4) Uani 1 1 d . . . . .
F53 F 0.6443(6) 0.6514(7) 0.6860(7) 0.230(7) Uani 1 1 d . . . . .
C20 C 0.7424(7) 0.6230(7) 0.9961(4) 0.085(3) Uani 1 1 d . . . . .
C3 C 0.6156(7) -0.0986(7) 0.4357(5) 0.091(3) Uani 1 1 d . . . . .
F54 F 0.6457(6) 0.5429(6) 0.7113(4) 0.210(5) Uani 1 1 d . . . . .
C24 C 0.6239(8) 0.5905(7) 1.1827(5) 0.099(4) Uani 1 1 d . . . . .
C13 C 0.7583(7) 0.3488(6) 0.5847(4) 0.082(3) Uani 1 1 d . . . . .
F27 F 0.3461(6) 0.1694(6) 0.0684(5) 0.193(5) Uani 1 1 d . . . . .
C7 C 0.7343(7) -0.1514(7) 0.0867(5) 0.091(3) Uani 1 1 d . . . . .
O37A O 0.0930(10) 0.6423(8) 0.7477(6) 0.087(4) Uani 0.5 1 d D . P H 2
F6 F 0.723(2) -0.0713(12) 0.5991(14) 0.161(14) Uani 0.5 1 d D . P G 1
F2 F 0.698(2) -0.2024(15) 0.7293(12) 0.222(16) Uani 0.5 1 d D . P B 1
S16 S 0.84594(16) 0.58968(14) 0.46500(9) 0.0713(6) Uani 1 1 d D . . . .
F47A F 0.7212(18) 0.6667(10) 0.5098(16) 0.183(11) Uani 0.5 1 d D . P I 2
F65A F 0.2464(13) 0.6852(9) 0.9055(7) 0.144(8) Uani 0.5 1 d D . P F 2
F52 F 0.6487(6) 0.5651(9) 0.6307(5) 0.234(7) Uani 1 1 d . . . . .
F64A F 0.2589(12) 0.5724(9) 0.9086(10) 0.143(9) Uani 0.5 1 d D . P F 2
F63A F 0.2871(17) 0.7128(9) 0.7836(9) 0.145(9) Uani 0.5 1 d D . P A 2
F48A F 0.725(2) 0.5560(14) 0.5287(11) 0.175(15) Uani 0.5 1 d D . P I 2
F4 F 0.7392(13) -0.1844(10) 0.6037(8) 0.138(7) Uani 0.5 1 d D . P G 1
F43A F 0.721(2) 0.5805(14) 0.3489(14) 0.190(14) Uani 0.5 1 d D . P D 2
F15 F 0.2422(11) -0.0655(8) 0.1575(8) 0.115(5) Uani 0.5 1 d D . P C 1
F46A F 0.6809(17) 0.592(3) 0.4552(9) 0.22(2) Uani 0.5 1 d D . P I 2
F45A F 0.7221(17) 0.6937(12) 0.3473(13) 0.192(15) Uani 0.5 1 d D . P D 2
C18 C 0.6202(10) 0.5886(10) 0.6759(6) 0.128(5) Uani 1 1 d . . . . .
C15 C 0.7646(8) 0.6340(8) 0.3316(5) 0.121(5) Uani 1 1 d D . . . .
O26A O 0.8976(8) 0.7075(6) 0.3387(5) 0.082(4) Uani 0.5 1 d D . P J 2
C2 C 0.7710(7) -0.1258(6) 0.5819(5) 0.100(4) Uani 1 1 d D . . . .
F61A F 0.2832(11) 0.5998(9) 0.7894(7) 0.121(6) Uani 0.5 1 d D . P A 2
S6 S 0.14050(16) -0.09052(13) 0.03663(9) 0.0677(6) Uani 1 1 d D . . . .
O39A O 0.0827(10) 0.5524(6) 0.9140(6) 0.092(4) Uani 0.5 1 d D . P H 2
F17A F 0.2643(18) -0.1190(17) -0.0345(5) 0.169(13) Uani 0.5 1 d D . P E 2
O9 O 0.0794(9) -0.2005(6) 0.1641(7) 0.088(4) Uani 0.5 1 d D . P K 1
O28A O 0.8954(12) 0.6108(10) 0.5053(7) 0.101(5) Uani 0.5 1 d D . P J 2
C16 C 0.7360(9) 0.6027(7) 0.4892(5) 0.120(5) Uani 1 1 d D . . . .
O27A O 0.8552(11) 0.5195(6) 0.4440(5) 0.101(5) Uani 0.5 1 d D . P J 2
S2 S 0.87022(15) -0.11944(13) 0.61150(9) 0.0662(6) Uani 1 1 d D . . . .
O2 O 0.8864(11) -0.1046(7) 0.7366(6) 0.085(5) Uani 0.5 1 d D . P L 1
N1 N 0.8524(9) -0.1805(6) 0.6574(5) 0.057(3) Uani 0.5 1 d . . P L 1
H1 H 0.844535 -0.223616 0.647210 0.068 Uiso 0.5 1 calc R U P L 1
O4 O 0.9303(14) -0.1519(10) 0.5746(8) 0.099(6) Uani 0.5 1 d D . P L 1
O1 O 0.8670(11) -0.2343(6) 0.7424(6) 0.105(5) Uani 0.5 1 d D . P L 1
O3A O 0.8966(12) -0.0496(6) 0.5894(7) 0.110(5) Uani 0.5 1 d D . P L 2
O10 O 0.0587(18) -0.0708(8) 0.1593(9) 0.090(8) Uani 0.5 1 d D . P K 1
O12A O 0.0945(12) -0.1478(8) 0.0184(6) 0.090(6) Uani 0.5 1 d D . P K 2
C6 C 0.2489(7) -0.1145(6) 0.0161(4) 0.090(3) Uani 1 1 d D . . . .
N3A N 0.1308(9) -0.0733(7) 0.0950(5) 0.060(3) Uani 0.5 1 d . . P K 2
H3A H 0.136818 -0.029408 0.104187 0.072 Uiso 0.5 1 calc R U P K 2
O11A O 0.1350(10) -0.0228(6) 0.0084(6) 0.096(5) Uani 0.5 1 d D . P K 2
O40A O 0.0657(11) 0.6823(6) 0.9108(8) 0.077(5) Uani 0.5 1 d D . P H 2
O25A O 0.9115(17) 0.5754(7) 0.3422(8) 0.097(7) Uani 0.5 1 d D . P J 2
N11 N 0.1331(8) 0.6819(6) 0.8476(5) 0.052(3) Uani 0.5 1 d . . P H 1
H11 H 0.139453 0.725161 0.858065 0.062 Uiso 0.5 1 calc R U P H 1
O38A O 0.1322(12) 0.7387(6) 0.8050(6) 0.112(6) Uani 0.5 1 d D . P H 2
C1 C 0.7472(6) -0.1498(7) 0.7412(4) 0.118(4) Uani 1 1 d D . . . .
C21 C 0.2519(7) 0.6553(6) 0.7660(4) 0.091(3) Uani 1 1 d D . . . .
N8A N 0.8511(8) 0.6524(6) 0.4197(5) 0.056(3) Uani 0.5 1 d . . P J 2
H8A H 0.845029 0.696504 0.429992 0.067 Uiso 0.5 1 calc R U P J 2
N8 N 0.8487(10) 0.5725(8) 0.4081(6) 0.079(4) Uani 0.5 1 d . . P J 1
H8 H 0.841318 0.528974 0.398649 0.095 Uiso 0.5 1 calc R U P J 1
N1A N 0.8560(9) -0.1027(7) 0.6692(6) 0.073(4) Uani 0.5 1 d . . P L 2
H1A H 0.851085 -0.058196 0.678543 0.088 Uiso 0.5 1 calc R U P L 2
N3 N 0.1269(9) -0.1524(8) 0.0847(6) 0.076(4) Uani 0.5 1 d . . P K 1
H3 H 0.129943 -0.197159 0.076146 0.091 Uiso 0.5 1 calc R U P K 1
N11A N 0.1314(9) 0.6051(7) 0.8355(6) 0.066(4) Uani 0.5 1 d . . P H 2
H11A H 0.136972 0.560661 0.825969 0.079 Uiso 0.5 1 calc R U P H 2
O3 O 0.8744(11) -0.0510(6) 0.6310(6) 0.098(5) Uani 0.5 1 d D . P L 1
O2A O 0.8986(12) -0.1399(10) 0.7566(5) 0.097(6) Uani 0.5 1 d D . P L 2
O1A O 0.8565(12) -0.2356(7) 0.6989(6) 0.115(6) Uani 0.5 1 d D . P L 2
O4A O 0.9223(15) -0.1792(7) 0.5935(8) 0.081(5) Uani 0.5 1 d D . P L 2
O26 O 0.8711(8) 0.7028(6) 0.3762(5) 0.0752(7) Uani 0.5 1 d D . P J 1
O28 O 0.8795(12) 0.6513(8) 0.4859(7) 0.100(5) Uani 0.5 1 d D . P J 1
O27 O 0.8670(12) 0.5226(7) 0.4908(7) 0.122(6) Uani 0.5 1 d D . P J 1
O25 O 0.9189(18) 0.5965(9) 0.3234(7) 0.095(7) Uani 0.5 1 d D . P J 1
O37 O 0.1074(10) 0.6049(6) 0.7698(6) 0.081(4) Uani 0.5 1 d D . P H 1
O38 O 0.1188(10) 0.7367(6) 0.7633(6) 0.087(4) Uani 0.5 1 d D . P H 1
O39 O 0.1222(10) 0.5528(5) 0.8745(5) 0.087(4) Uani 0.5 1 d D . P H 1
O9A O 0.1094(11) -0.2012(6) 0.1253(6) 0.090(5) Uani 0.5 1 d D . P K 2
O40 O 0.0494(11) 0.6497(10) 0.9285(8) 0.100(6) Uani 0.5 1 d D . P H 1
O12 O 0.0927(13) -0.1130(10) -0.0028(6) 0.099(6) Uani 0.5 1 d D . P K 1
O10A O 0.0490(16) -0.0964(10) 0.1767(9) 0.085(6) Uani 0.5 1 d D . P K 2
O11 O 0.1393(11) -0.0192(6) 0.0542(6) 0.105(5) Uani 0.5 1 d D . P K 1
F4A F 0.7575(15) -0.1890(9) 0.5615(14) 0.171(10) Uani 0.5 1 d D . P G 2
F5A F 0.7796(15) -0.0818(14) 0.5403(7) 0.151(10) Uani 0.5 1 d D . P G 2
F3A F 0.7262(15) -0.0819(8) 0.7566(10) 0.180(10) Uani 0.5 1 d D . P B 2
F1A F 0.7395(14) -0.1830(12) 0.7887(6) 0.128(7) Uani 0.5 1 d D . P B 2
F6A F 0.7044(16) -0.1031(16) 0.6107(11) 0.133(10) Uani 0.5 1 d D . P G 2
F2A F 0.6889(15) -0.1690(17) 0.7119(9) 0.178(11) Uani 0.5 1 d D . P B 2
F65 F 0.2174(16) 0.6944(8) 0.9473(11) 0.169(9) Uani 0.5 1 d D . P F 1
F64 F 0.2815(11) 0.6139(18) 0.8980(8) 0.165(13) Uani 0.5 1 d D . P F 1
F14A F 0.2766(11) -0.1434(14) 0.1516(8) 0.127(10) Uani 0.5 1 d D . P C 2
F15A F 0.2117(13) -0.0581(7) 0.1966(9) 0.128(6) Uani 0.5 1 d D . P C 2
F66 F 0.2078(17) 0.5861(11) 0.9674(7) 0.115(8) Uani 0.5 1 d D . P F 1
F62 F 0.264(2) 0.6934(11) 0.7233(7) 0.143(10) Uani 0.5 1 d D . P A 1
F17 F 0.2675(19) -0.0718(11) -0.0255(6) 0.149(9) Uani 0.5 1 d D . P E 1
F16 F 0.2577(13) -0.1806(8) -0.0033(12) 0.168(10) Uani 0.5 1 d D . P E 1
F13A F 0.1957(16) -0.1652(10) 0.2191(6) 0.111(7) Uani 0.5 1 d D . P C 2
F43 F 0.754(2) 0.5656(9) 0.3224(14) 0.27(3) Uani 0.5 1 d D . P D 1
F44 F 0.7731(18) 0.6658(14) 0.2858(7) 0.130(9) Uani 0.5 1 d D . P D 1
F63 F 0.3035(14) 0.6673(19) 0.8000(8) 0.179(15) Uani 0.5 1 d D . P A 1
F61 F 0.2632(10) 0.5872(7) 0.7484(10) 0.131(6) Uani 0.5 1 d D . P A 1
F48 F 0.7288(15) 0.605(3) 0.5411(6) 0.190(15) Uani 0.5 1 d D . P I 1
F47 F 0.7027(18) 0.6591(14) 0.4691(13) 0.192(13) Uani 0.5 1 d D . P I 1
F46 F 0.6969(19) 0.5464(13) 0.4739(17) 0.190(13) Uani 0.5 1 d D . P I 1
F45 F 0.7021(14) 0.662(2) 0.3600(10) 0.23(3) Uani 0.5 1 d D . P D 1
F18 F 0.3034(14) -0.1057(16) 0.0500(8) 0.138(12) Uani 0.5 1 d D . P E 1
F3 F 0.7099(17) -0.0915(12) 0.7209(9) 0.194(14) Uani 0.5 1 d D . P B 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
S23 O42 1.419(5) . ?
S23 O41 1.428(5) . ?
S23 N12 1.553(6) . ?
S23 C23 1.827(12) . ?
S17 O29 1.428(5) . ?
S17 N9 1.550(6) . ?
S17 O30 1.417(6) . ?
S17 C17 1.848(12) . ?
S3 O6 1.415(5) . ?
S3 O5 1.419(5) . ?
S3 N2 1.562(6) . ?
S3 C3 1.822(12) . ?
S12 O20 1.431(5) . ?
S12 O19 1.415(6) . ?
S12 N6 1.552(6) . ?
S12 C12 1.791(11) . ?
S4 O8 1.413(5) . ?
S4 O7 1.428(5) . ?
S4 N2 1.553(6) . ?
S4 C4 1.837(11) . ?
S10 O47 1.414(5) . ?
S10 O48 1.427(5) . ?
S10 N5 1.553(6) . ?
S10 C10 1.823(11) . ?
S7 O14 1.415(6) . ?
S7 N4 1.583(6) . ?
S7 O13 1.402(7) . ?
S7 C7 1.811(10) . ?
S20 O35 1.410(6) . ?
S20 O36 1.433(6) . ?
S20 N10 1.564(6) . ?
S20 C20 1.833(10) . ?
S13 O21 1.418(6) . ?
S13 N7 1.574(6) . ?
S13 O22 1.413(7) . ?
S13 C13 1.814(10) . ?
S18 O31 1.430(6) . ?
S18 N9 1.552(6) . ?
S18 O32 1.409(6) . ?
S18 C18 1.825(16) . ?
S24 O43 1.419(6) . ?
S24 O44 1.426(6) . ?
S24 N12 1.564(6) . ?
S24 C24 1.824(12) . ?
S8 O16 1.434(6) . ?
S8 O15 1.414(6) . ?
S8 N4 1.543(7) . ?
S8 C8 1.833(11) . ?
S14 O24 1.435(6) . ?
S14 O23 1.415(6) . ?
S14 N7 1.553(7) . ?
S14 C14 1.838(10) . ?
S9 O46 1.415(6) . ?
S9 O45 1.407(6) . ?
S9 N5 1.564(6) . ?
S9 C9 1.856(15) . ?
S19 O34 1.421(6) . ?
S19 N10 1.558(6) . ?
S19 O33 1.415(7) . ?
S19 C19 1.800(10) . ?
S11 O18 1.418(6) . ?
S11 N6 1.561(6) . ?
S11 O17 1.424(7) . ?
S11 C11 1.805(10) . ?
S21 O37A 1.396(12) . ?
S21 N11 1.528(12) . ?
S21 O38A 1.384(10) . ?
S21 C21 1.832(12) . ?
S21 N11A 1.684(14) . ?
S21 O37 1.394(11) . ?
S21 O38 1.455(10) . ?
S5 C5 1.825(10) . ?
S5 O9 1.477(11) . ?
S5 O10 1.399(14) . ?
S5 N3A 1.648(13) . ?
S5 N3 1.525(15) . ?
S5 O9A 1.377(10) . ?
S5 O10A 1.374(13) . ?
S22 C22 1.807(10) . ?
S22 O39A 1.483(11) . ?
S22 O40A 1.400(12) . ?
S22 N11 1.632(12) . ?
S22 N11A 1.490(14) . ?
S22 O39 1.361(10) . ?
S22 O40 1.400(12) . ?
S1 O2 1.402(12) . ?
S1 N1 1.540(12) . ?
S1 O1 1.453(11) . ?
S1 C1 1.699(10) . ?
S1 N1A 1.688(15) . ?
S1 O2A 1.400(12) . ?
S1 O1A 1.388(11) . ?
F35 C12 1.261(12) . ?
F40 C14 1.299(11) . ?
F34 C12 1.281(11) . ?
F58 C20 1.329(12) . ?
F59 C20 1.289(13) . ?
N6 H6 0.8600 . ?
F36 C12 1.308(11) . ?
N01J H01A 0.8600 . ?
N01J H01B 0.8600 . ?
N01J C27 1.335(9) . ?
N4 H4 0.8600 . ?
N10 H10 0.8600 . ?
N9 H9 0.8600 . ?
C30 N28 1.310(9) . ?
C30 N29 1.331(10) . ?
C30 N30 1.307(9) . ?
F24 C8 1.317(11) . ?
C27 N023 1.299(9) . ?
C27 N02H 1.307(9) . ?
F57 C19 1.314(13) . ?
F22 C8 1.301(11) . ?
N21 H21A 0.8600 . ?
N21 H21B 0.8600 . ?
N21 C26 1.309(10) . ?
N28 H28A 0.8600 . ?
N28 H28B 0.8600 . ?
N7 H7 0.8600 . ?
N12 H12 0.8600 . ?
C28 N17 1.308(9) . ?
C28 N16 1.301(9) . ?
C28 N18 1.306(9) . ?
N39 H39A 0.8600 . ?
N39 H39B 0.8600 . ?
N39 C34 1.298(9) . ?
N29 H29A 0.8600 . ?
N29 H29B 0.8600 . ?
N023 H02A 0.8600 . ?
N023 H02B 0.8600 . ?
F60 C20 1.286(11) . ?
N42 H42A 0.8600 . ?
N42 H42B 0.8600 . ?
N42 C33 1.312(11) . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
N20 C26 1.311(10) . ?
F69 C23 1.286(13) . ?
N19 H19A 0.8600 . ?
N19 H19B 0.8600 . ?
N19 C26 1.322(10) . ?
N5 H5 0.8600 . ?
F38 C13 1.294(12) . ?
N36 H36A 0.8600 . ?
N36 H36B 0.8600 . ?
N36 C35 1.323(10) . ?
F23 C8 1.317(13) . ?
F32 C11 1.300(12) . ?
N2 H2 0.8600 . ?
F28 C10 1.315(12) . ?
N02H H02C 0.8600 . ?
N02H H02D 0.8600 . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
F31 C11 1.317(11) . ?
N27 H27A 0.8600 . ?
N27 H27B 0.8600 . ?
N27 C31 1.299(9) . ?
N17 H17A 0.8600 . ?
N17 H17B 0.8600 . ?
F68 C23 1.313(13) . ?
N24 H24A 0.8600 . ?
N24 H24B 0.8600 . ?
N24 C29 1.317(11) . ?
N44 H44A 0.8600 . ?
N44 H44B 0.8600 . ?
N44 C36 1.292(10) . ?
N26 H26A 0.8600 . ?
N26 H26B 0.8600 . ?
N26 C31 1.310(9) . ?
F33 C11 1.313(13) . ?
F11 C4 1.307(12) . ?
F12 C4 1.325(11) . ?
F10 C4 1.288(12) . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
F29 C10 1.290(13) . ?
F56 C19 1.277(12) . ?
F42 C14 1.322(11) . ?
F67 C23 1.326(12) . ?
N37 H37A 0.8600 . ?
N37 H37B 0.8600 . ?
N37 C34 1.314(9) . ?
F20 C7 1.285(11) . ?
N35 H35A 0.8600 . ?
N35 H35B 0.8600 . ?
N35 C35 1.302(10) . ?
F41 C14 1.284(12) . ?
N18 H18A 0.8600 . ?
N18 H18B 0.8600 . ?
N33 H33A 0.8600 . ?
N33 H33B 0.8600 . ?
N33 C32 1.302(9) . ?
N31 H31A 0.8600 . ?
N31 H31B 0.8600 . ?
N31 C32 1.315(10) . ?
F37 C13 1.291(11) . ?
F7 C3 1.303(12) . ?
F72 C24 1.308(12) . ?
N25 H25A 0.8600 . ?
N25 H25B 0.8600 . ?
N25 C31 1.304(10) . ?
C34 N38 1.324(9) . ?
F8 C3 1.304(14) . ?
C33 N40 1.346(11) . ?
C33 N41 1.309(11) . ?
C32 N32 1.312(10) . ?
F39 C13 1.311(13) . ?
N34 H34A 0.8600 . ?
N34 H34B 0.8600 . ?
N34 C35 1.303(10) . ?
F55 C19 1.310(12) . ?
N15 H15A 0.8600 . ?
N15 H15B 0.8600 . ?
N15 C25 1.328(11) . ?
C29 N23 1.300(12) . ?
C29 N22 1.331(12) . ?
F62A C21 1.273(14) . ?
F51 C17 1.295(13) . ?
N45 H45A 0.8600 . ?
N45 H45B 0.8600 . ?
N45 C36 1.318(11) . ?
N40 H40A 0.8600 . ?
N40 H40B 0.8600 . ?
F21 C7 1.282(14) . ?
C22 F66A 1.249(14) . ?
C22 F65A 1.282(13) . ?
C22 F64A 1.326(15) . ?
C22 F65 1.340(14) . ?
C22 F64 1.287(15) . ?
C22 F66 1.331(15) . ?
F1 C1 1.289(13) . ?
F30 C10 1.327(11) . ?
N32 H32A 0.8600 . ?
N32 H32B 0.8600 . ?
F14 C5 1.308(15) . ?
N43 H43A 0.8600 . ?
N43 H43B 0.8600 . ?
N43 C36 1.315(11) . ?
F25 C9 1.281(15) . ?
F50 C17 1.291(14) . ?
F19 C7 1.287(15) . ?
F9 C3 1.266(13) . ?
N13 H13A 0.8600 . ?
N13 H13B 0.8600 . ?
N13 C25 1.314(11) . ?
N23 H23A 0.8600 . ?
N23 H23B 0.8600 . ?
F71 C24 1.300(14) . ?
F49 C17 1.320(12) . ?
N22 H22A 0.8600 . ?
N22 H22B 0.8600 . ?
F13 C5 1.257(14) . ?
C5 F15 1.320(13) . ?
C5 F14A 1.274(14) . ?
C5 F15A 1.338(13) . ?
C5 F13A 1.331(15) . ?
N38 H38A 0.8600 . ?
N38 H38B 0.8600 . ?
N14 H14A 0.8600 . ?
N14 H14B 0.8600 . ?
N14 C25 1.305(11) . ?
F44A C15 1.289(16) . ?
N41 H41A 0.8600 . ?
N41 H41B 0.8600 . ?
F16A C6 1.319(14) . ?
F70 C24 1.302(14) . ?
F26 C9 1.331(13) . ?
S15 C15 1.815(13) . ?
S15 O26A 1.503(9) . ?
S15 O25A 1.376(15) . ?
S15 N8A 1.551(12) . ?
S15 N8 1.736(16) . ?
S15 O26 1.308(10) . ?
S15 O25 1.383(13) . ?
F18A C6 1.296(16) . ?
F5 C2 1.263(14) . ?
C9 F27 1.252(15) . ?
F53 C18 1.280(19) . ?
F54 C18 1.307(16) . ?
F6 C2 1.302(17) . ?
F2 C1 1.333(13) . ?
S16 O28A 1.400(13) . ?
S16 C16 1.820(14) . ?
S16 O27A 1.407(10) . ?
S16 N8A 1.632(12) . ?
S16 N8 1.464(14) . ?
S16 O28 1.406(11) . ?
S16 O27 1.445(12) . ?
F47A C16 1.304(16) . ?
F52 C18 1.261(17) . ?
F63A C21 1.325(15) . ?
F48A C16 1.325(16) . ?
F4 C2 1.324(15) . ?
F43A C15 1.299(17) . ?
F46A C16 1.298(16) . ?
F45A C15 1.321(18) . ?
C15 F43 1.316(17) . ?
C15 F44 1.295(16) . ?
C15 F45 1.277(17) . ?
C2 S2 1.811(11) . ?
C2 F4A 1.317(14) . ?
C2 F5A 1.330(16) . ?
C2 F6A 1.295(16) . ?
F61A C21 1.288(13) . ?
S6 O12A 1.418(11) . ?
S6 C6 1.805(11) . ?
S6 N3A 1.500(13) . ?
S6 O11A 1.448(11) . ?
S6 N3 1.678(18) . ?
S6 O12 1.374(13) . ?
S6 O11 1.398(11) . ?
F17A C6 1.282(14) . ?
C16 F48 1.303(16) . ?
C16 F47 1.277(16) . ?
C16 F46 1.318(17) . ?
S2 N1 1.639(13) . ?
S2 O4 1.400(13) . ?
S2 O3A 1.479(12) . ?
S2 N1A 1.483(15) . ?
S2 O3 1.373(10) . ?
S2 O4A 1.413(12) . ?
N1 H1 0.8600 . ?
C6 F17 1.337(15) . ?
C6 F16 1.323(14) . ?
C6 F18 1.278(16) . ?
N3A H3A 0.8600 . ?
N11 H11 0.8600 . ?
C1 F3A 1.345(13) . ?
C1 F1A 1.345(12) . ?
C1 F2A 1.295(13) . ?
C1 F3 1.337(16) . ?
C21 F62 1.295(15) . ?
C21 F63 1.258(15) . ?
C21 F61 1.344(14) . ?
N8A H8A 0.8600 . ?
N8 H8 0.8600 . ?
N1A H1A 0.8600 . ?
N3 H3 0.8600 . ?
N11A H11A 0.8600 . ?

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
O42 S23 O41 118.2(4) . . ?
O42 S23 N12 116.7(3) . . ?
O42 S23 C23 104.9(5) . . ?
O41 S23 N12 108.3(3) . . ?
O41 S23 C23 103.5(5) . . ?
N12 S23 C23 103.3(5) . . ?
O29 S17 N9 116.3(3) . . ?
O29 S17 C17 105.2(5) . . ?
N9 S17 C17 103.8(4) . . ?
O30 S17 O29 118.1(4) . . ?
O30 S17 N9 108.4(3) . . ?
O30 S17 C17 103.1(5) . . ?
O6 S3 O5 119.4(4) . . ?
O6 S3 N2 114.8(3) . . ?
O6 S3 C3 105.4(5) . . ?
O5 S3 N2 108.8(4) . . ?
O5 S3 C3 103.8(5) . . ?
N2 S3 C3 102.6(5) . . ?
O20 S12 N6 108.5(4) . . ?
O20 S12 C12 104.4(4) . . ?
O19 S12 O20 117.6(4) . . ?
O19 S12 N6 115.0(3) . . ?
O19 S12 C12 103.7(5) . . ?
N6 S12 C12 106.5(4) . . ?
O8 S4 O7 118.4(4) . . ?
O8 S4 N2 116.6(3) . . ?
O8 S4 C4 103.2(4) . . ?
O7 S4 N2 108.1(3) . . ?
O7 S4 C4 104.7(5) . . ?
N2 S4 C4 103.8(4) . . ?
O47 S10 O48 117.0(4) . . ?
O47 S10 N5 116.4(4) . . ?
O47 S10 C10 106.2(5) . . ?
O48 S10 N5 108.0(3) . . ?
O48 S10 C10 104.1(5) . . ?
N5 S10 C10 103.6(4) . . ?
O14 S7 N4 115.8(4) . . ?
O14 S7 C7 104.5(5) . . ?
N4 S7 C7 101.3(4) . . ?
O13 S7 O14 118.2(5) . . ?
O13 S7 N4 110.3(4) . . ?
O13 S7 C7 104.3(6) . . ?
O35 S20 O36 117.8(4) . . ?
O35 S20 N10 114.7(4) . . ?
O35 S20 C20 104.7(5) . . ?
O36 S20 N10 108.0(4) . . ?
O36 S20 C20 103.7(5) . . ?
N10 S20 C20 106.6(4) . . ?
O21 S13 N7 116.0(4) . . ?
O21 S13 C13 105.6(5) . . ?
N7 S13 C13 101.0(4) . . ?
O22 S13 O21 118.5(4) . . ?
O22 S13 N7 110.3(4) . . ?
O22 S13 C13 102.9(5) . . ?
O31 S18 N9 114.5(3) . . ?
O31 S18 C18 105.9(7) . . ?
N9 S18 C18 102.3(6) . . ?
O32 S18 O31 119.2(4) . . ?
O32 S18 N9 109.1(4) . . ?
O32 S18 C18 103.9(6) . . ?
O43 S24 O44 119.4(4) . . ?
O43 S24 N12 114.7(3) . . ?
O43 S24 C24 105.3(6) . . ?
O44 S24 N12 108.0(4) . . ?
O44 S24 C24 104.2(5) . . ?
N12 S24 C24 103.4(5) . . ?
O16 S8 N4 107.5(4) . . ?
O16 S8 C8 104.0(4) . . ?
O15 S8 O16 117.2(4) . . ?
O15 S8 N4 117.1(4) . . ?
O15 S8 C8 104.0(5) . . ?
N4 S8 C8 105.6(4) . . ?
O24 S14 N7 107.4(4) . . ?
O24 S14 C14 104.5(4) . . ?
O23 S14 O24 117.5(4) . . ?
O23 S14 N7 115.9(4) . . ?
O23 S14 C14 104.3(5) . . ?
N7 S14 C14 105.9(4) . . ?
O46 S9 N5 115.1(4) . . ?
O46 S9 C9 105.8(6) . . ?
O45 S9 O46 119.7(4) . . ?
O45 S9 N5 108.4(4) . . ?
O45 S9 C9 104.1(6) . . ?
N5 S9 C9 101.4(5) . . ?
O34 S19 N10 115.4(4) . . ?
O34 S19 C19 105.4(5) . . ?
N10 S19 C19 101.4(4) . . ?
O33 S19 O34 117.7(5) . . ?
O33 S19 N10 110.4(4) . . ?
O33 S19 C19 104.4(5) . . ?
O18 S11 N6 115.0(3) . . ?
O18 S11 O17 117.8(4) . . ?
O18 S11 C11 104.5(5) . . ?
N6 S11 C11 101.8(4) . . ?
O17 S11 N6 110.5(4) . . ?
O17 S11 C11 105.2(5) . . ?
O37A S21 C21 108.7(8) . . ?
O37A S21 N11A 103.8(8) . . ?
N11 S21 C21 107.5(6) . . ?
O38A S21 O37A 122.4(10) . . ?
O38A S21 C21 103.7(9) . . ?
O38A S21 N11A 115.7(8) . . ?
N11A S21 C21 100.1(6) . . ?
O37 S21 N11 117.4(7) . . ?
O37 S21 C21 102.1(7) . . ?
O37 S21 O38 120.5(9) . . ?
O38 S21 N11 105.6(8) . . ?
O38 S21 C21 101.7(7) . . ?
O9 S5 C5 101.7(7) . . ?
O9 S5 N3 98.8(9) . . ?
O10 S5 C5 105.8(13) . . ?
O10 S5 O9 114.9(11) . . ?
O10 S5 N3 122.3(12) . . ?
N3A S5 C5 97.1(6) . . ?
N3 S5 C5 111.6(7) . . ?
O9A S5 C5 106.1(8) . . ?
O9A S5 N3A 113.1(7) . . ?
O10A S5 C5 104.5(14) . . ?
O10A S5 N3A 104.7(10) . . ?
O10A S5 O9A 126.9(12) . . ?
O39A S22 C22 103.7(7) . . ?
O39A S22 N11A 101.5(8) . . ?
O40A S22 C22 104.0(10) . . ?
O40A S22 O39A 114.3(8) . . ?
O40A S22 N11A 120.9(10) . . ?
N11 S22 C22 96.6(6) . . ?
N11A S22 C22 111.3(6) . . ?
O39 S22 C22 102.4(7) . . ?
O39 S22 N11 113.5(7) . . ?
O39 S22 O40 125.7(10) . . ?
O40 S22 C22 107.4(10) . . ?
O40 S22 N11 106.9(9) . . ?
O2 S1 N1 120.1(8) . . ?
O2 S1 O1 118.3(10) . . ?
O2 S1 C1 101.4(8) . . ?
N1 S1 C1 109.1(6) . . ?
O1 S1 N1 105.6(8) . . ?
O1 S1 C1 100.2(8) . . ?
N1A S1 C1 100.0(6) . . ?
O2A S1 C1 106.6(9) . . ?
O2A S1 N1A 104.1(8) . . ?
O1A S1 C1 107.0(9) . . ?
O1A S1 N1A 113.9(9) . . ?
O1A S1 O2A 122.8(11) . . ?
S12 N6 S11 128.5(4) . . ?
S12 N6 H6 115.8 . . ?
S11 N6 H6 115.8 . . ?
H01A N01J H01B 120.0 . . ?
C27 N01J H01A 120.0 . . ?
C27 N01J H01B 120.0 . . ?
S7 N4 H4 116.2 . . ?
S8 N4 S7 127.5(4) . . ?
S8 N4 H4 116.2 . . ?
S20 N10 H10 115.9 . . ?
S19 N10 S20 128.1(4) . . ?
S19 N10 H10 115.9 . . ?
S17 N9 S18 128.5(4) . . ?
S17 N9 H9 115.8 . . ?
S18 N9 H9 115.8 . . ?
N28 C30 N29 120.3(7) . . ?
N30 C30 N28 119.9(7) . . ?
N30 C30 N29 119.8(7) . . ?
N023 C27 N01J 120.3(7) . . ?
N023 C27 N02H 120.4(7) . . ?
N02H C27 N01J 119.2(7) . . ?
H21A N21 H21B 120.0 . . ?
C26 N21 H21A 120.0 . . ?
C26 N21 H21B 120.0 . . ?
C30 N28 H28A 120.0 . . ?
C30 N28 H28B 120.0 . . ?
H28A N28 H28B 120.0 . . ?
S13 N7 H7 116.6 . . ?
S14 N7 S13 126.9(4) . . ?
S14 N7 H7 116.6 . . ?
S23 N12 S24 128.7(4) . . ?
S23 N12 H12 115.7 . . ?
S24 N12 H12 115.7 . . ?
N16 C28 N17 119.9(7) . . ?
N16 C28 N18 120.1(7) . . ?
N18 C28 N17 120.0(7) . . ?
H39A N39 H39B 120.0 . . ?
C34 N39 H39A 120.0 . . ?
C34 N39 H39B 120.0 . . ?
C30 N29 H29A 120.0 . . ?
C30 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
C27 N023 H02A 120.0 . . ?
C27 N023 H02B 120.0 . . ?
H02A N023 H02B 120.0 . . ?
H42A N42 H42B 120.0 . . ?
C33 N42 H42A 120.0 . . ?
C33 N42 H42B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C26 N20 H20A 120.0 . . ?
C26 N20 H20B 120.0 . . ?
H19A N19 H19B 120.0 . . ?
C26 N19 H19A 120.0 . . ?
C26 N19 H19B 120.0 . . ?
S10 N5 S9 128.6(4) . . ?
S10 N5 H5 115.7 . . ?
S9 N5 H5 115.7 . . ?
H36A N36 H36B 120.0 . . ?
C35 N36 H36A 120.0 . . ?
C35 N36 H36B 120.0 . . ?
S3 N2 H2 115.7 . . ?
S4 N2 S3 128.5(4) . . ?
S4 N2 H2 115.7 . . ?
C27 N02H H02C 120.0 . . ?
C27 N02H H02D 120.0 . . ?
H02C N02H H02D 120.0 . . ?
C30 N30 H30A 120.0 . . ?
C30 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
C31 N27 H27A 120.0 . . ?
C31 N27 H27B 120.0 . . ?
C28 N17 H17A 120.0 . . ?
C28 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C29 N24 H24A 120.0 . . ?
C29 N24 H24B 120.0 . . ?
H44A N44 H44B 120.0 . . ?
C36 N44 H44A 120.0 . . ?
C36 N44 H44B 120.0 . . ?
H26A N26 H26B 120.0 . . ?
C31 N26 H26A 120.0 . . ?
C31 N26 H26B 120.0 . . ?
C28 N16 H16A 120.0 . . ?
C28 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
H37A N37 H37B 120.0 . . ?
C34 N37 H37A 120.0 . . ?
C34 N37 H37B 120.0 . . ?
H35A N35 H35B 120.0 . . ?
C35 N35 H35A 120.0 . . ?
C35 N35 H35B 120.0 . . ?
C28 N18 H18A 120.0 . . ?
C28 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
H33A N33 H33B 120.0 . . ?
C32 N33 H33A 120.0 . . ?
C32 N33 H33B 120.0 . . ?
H31A N31 H31B 120.0 . . ?
C32 N31 H31A 120.0 . . ?
C32 N31 H31B 120.0 . . ?
N21 C26 N20 120.6(7) . . ?
N21 C26 N19 120.0(7) . . ?
N20 C26 N19 119.3(8) . . ?
H25A N25 H25B 120.0 . . ?
C31 N25 H25A 120.0 . . ?
C31 N25 H25B 120.0 . . ?
N39 C34 N37 121.2(7) . . ?
N39 C34 N38 120.6(7) . . ?
N37 C34 N38 118.2(7) . . ?
N42 C33 N40 119.6(9) . . ?
N41 C33 N42 121.0(9) . . ?
N41 C33 N40 119.4(9) . . ?
N27 C31 N26 120.1(7) . . ?
N27 C31 N25 119.9(7) . . ?
N25 C31 N26 120.0(7) . . ?
N33 C32 N31 119.7(7) . . ?
N33 C32 N32 120.3(7) . . ?
N32 C32 N31 120.0(7) . . ?
H34A N34 H34B 120.0 . . ?
C35 N34 H34A 120.0 . . ?
C35 N34 H34B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C25 N15 H15A 120.0 . . ?
C25 N15 H15B 120.0 . . ?
N24 C29 N22 119.5(9) . . ?
N23 C29 N24 120.8(10) . . ?
N23 C29 N22 119.6(9) . . ?
H45A N45 H45B 120.0 . . ?
C36 N45 H45A 120.0 . . ?
C36 N45 H45B 120.0 . . ?
C33 N40 H40A 120.0 . . ?
C33 N40 H40B 120.0 . . ?
H40A N40 H40B 120.0 . . ?
N35 C35 N36 119.9(8) . . ?
N35 C35 N34 121.3(8) . . ?
N34 C35 N36 118.8(8) . . ?
F66A C22 S22 111.7(14) . . ?
F66A C22 F65A 114.8(13) . . ?
F66A C22 F64A 111.0(15) . . ?
F65A C22 S22 106.7(10) . . ?
F65A C22 F64A 107.6(12) . . ?
F64A C22 S22 104.5(12) . . ?
F65 C22 S22 112.5(11) . . ?
F64 C22 S22 118.4(13) . . ?
F64 C22 F65 107.8(12) . . ?
F64 C22 F66 107.2(13) . . ?
F66 C22 S22 106.8(13) . . ?
F66 C22 F65 102.8(12) . . ?
C32 N32 H32A 120.0 . . ?
C32 N32 H32B 120.0 . . ?
H32A N32 H32B 120.0 . . ?
H43A N43 H43B 120.0 . . ?
C36 N43 H43A 120.0 . . ?
C36 N43 H43B 120.0 . . ?
F32 C11 S11 111.8(9) . . ?
F32 C11 F31 107.6(9) . . ?
F32 C11 F33 108.2(10) . . ?
F31 C11 S11 109.5(7) . . ?
F33 C11 S11 111.3(7) . . ?
F33 C11 F31 108.2(11) . . ?
H13A N13 H13B 120.0 . . ?
C25 N13 H13A 120.0 . . ?
C25 N13 H13B 120.0 . . ?
F40 C14 S14 111.0(7) . . ?
F40 C14 F42 109.7(9) . . ?
F42 C14 S14 106.9(8) . . ?
F41 C14 S14 110.5(8) . . ?
F41 C14 F40 110.1(10) . . ?
F41 C14 F42 108.7(9) . . ?
C29 N23 H23A 120.0 . . ?
C29 N23 H23B 120.0 . . ?
H23A N23 H23B 120.0 . . ?
F11 C4 S4 110.7(8) . . ?
F11 C4 F12 107.6(9) . . ?
F12 C4 S4 107.4(7) . . ?
F10 C4 S4 112.2(7) . . ?
F10 C4 F11 109.1(10) . . ?
F10 C4 F12 109.7(10) . . ?
C29 N22 H22A 120.0 . . ?
C29 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
N44 C36 N45 120.5(8) . . ?
N44 C36 N43 120.2(9) . . ?
N43 C36 N45 119.3(8) . . ?
F14 C5 S5 105.2(12) . . ?
F14 C5 F15 106.0(12) . . ?
F13 C5 S5 114.0(12) . . ?
F13 C5 F14 112.0(15) . . ?
F13 C5 F15 112.1(13) . . ?
F15 C5 S5 106.9(10) . . ?
F14A C5 S5 119.7(12) . . ?
F14A C5 F15A 109.6(12) . . ?
F14A C5 F13A 107.8(14) . . ?
F15A C5 S5 111.0(9) . . ?
F13A C5 S5 104.0(12) . . ?
F13A C5 F15A 103.4(11) . . ?
C34 N38 H38A 120.0 . . ?
C34 N38 H38B 120.0 . . ?
H38A N38 H38B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C25 N14 H14A 120.0 . . ?
C25 N14 H14B 120.0 . . ?
F28 C10 S10 110.6(8) . . ?
F28 C10 F30 108.2(10) . . ?
F29 C10 S10 112.5(9) . . ?
F29 C10 F28 109.0(10) . . ?
F29 C10 F30 108.6(10) . . ?
F30 C10 S10 107.8(8) . . ?
C33 N41 H41A 120.0 . . ?
C33 N41 H41B 120.0 . . ?
H41A N41 H41B 120.0 . . ?
N13 C25 N15 119.1(9) . . ?
N14 C25 N15 120.1(9) . . ?
N14 C25 N13 120.8(8) . . ?
F69 C23 S23 111.6(8) . . ?
F69 C23 F68 107.5(11) . . ?
F69 C23 F67 111.0(11) . . ?
F68 C23 S23 111.0(8) . . ?
F68 C23 F67 109.0(10) . . ?
F67 C23 S23 106.7(8) . . ?
F24 C8 S8 108.3(8) . . ?
F24 C8 F23 108.0(9) . . ?
F22 C8 S8 111.4(7) . . ?
F22 C8 F24 109.2(10) . . ?
F22 C8 F23 109.0(10) . . ?
F23 C8 S8 110.8(8) . . ?
F35 C12 S12 113.2(8) . . ?
F35 C12 F34 101.3(8) . . ?
F35 C12 F36 108.3(10) . . ?
F34 C12 S12 113.5(8) . . ?
F34 C12 F36 109.3(9) . . ?
F36 C12 S12 110.8(7) . . ?
F51 C17 S17 109.8(8) . . ?
F51 C17 F49 109.2(11) . . ?
F50 C17 S17 110.4(9) . . ?
F50 C17 F51 110.0(11) . . ?
F50 C17 F49 109.9(11) . . ?
F49 C17 S17 107.5(8) . . ?
O26A S15 C15 102.5(7) . . ?
O26A S15 N8A 101.4(7) . . ?
O25A S15 C15 106.8(13) . . ?
O25A S15 O26A 117.4(10) . . ?
O25A S15 N8A 119.2(10) . . ?
N8A S15 C15 108.1(7) . . ?
N8 S15 C15 97.0(7) . . ?
O26 S15 C15 105.7(8) . . ?
O26 S15 N8 115.6(8) . . ?
O26 S15 O25 130.7(12) . . ?
O25 S15 C15 103.4(14) . . ?
O25 S15 N8 99.1(9) . . ?
F57 C19 S19 111.9(8) . . ?
F56 C19 S19 113.1(8) . . ?
F56 C19 F57 108.0(10) . . ?
F56 C19 F55 107.4(10) . . ?
F55 C19 S19 109.6(8) . . ?
F55 C19 F57 106.5(10) . . ?
F25 C9 S9 108.5(10) . . ?
F25 C9 F26 108.4(12) . . ?
F26 C9 S9 106.7(10) . . ?
F27 C9 S9 111.1(10) . . ?
F27 C9 F25 112.7(15) . . ?
F27 C9 F26 109.2(13) . . ?
F58 C20 S20 110.1(8) . . ?
F59 C20 S20 110.7(8) . . ?
F59 C20 F58 106.7(9) . . ?
F60 C20 S20 109.3(7) . . ?
F60 C20 F58 109.1(10) . . ?
F60 C20 F59 110.9(11) . . ?
F7 C3 S3 109.2(8) . . ?
F7 C3 F8 108.2(11) . . ?
F8 C3 S3 110.2(8) . . ?
F9 C3 S3 109.9(9) . . ?
F9 C3 F7 108.9(11) . . ?
F9 C3 F8 110.5(12) . . ?
F72 C24 S24 109.6(9) . . ?
F71 C24 S24 109.5(9) . . ?
F71 C24 F72 108.3(11) . . ?
F71 C24 F70 110.6(12) . . ?
F70 C24 S24 109.5(9) . . ?
F70 C24 F72 109.3(12) . . ?
F38 C13 S13 111.7(8) . . ?
F38 C13 F39 106.0(10) . . ?
F37 C13 S13 110.4(8) . . ?
F37 C13 F38 109.4(9) . . ?
F37 C13 F39 108.6(10) . . ?
F39 C13 S13 110.6(7) . . ?
F20 C7 S7 111.0(8) . . ?
F20 C7 F19 109.4(12) . . ?
F21 C7 S7 111.4(9) . . ?
F21 C7 F20 107.3(10) . . ?
F21 C7 F19 106.8(12) . . ?
F19 C7 S7 110.8(8) . . ?
O28A S16 C16 108.1(10) . . ?
O28A S16 O27A 120.4(9) . . ?
O28A S16 N8A 106.6(9) . . ?
O27A S16 C16 106.3(8) . . ?
O27A S16 N8A 113.7(7) . . ?
N8A S16 C16 99.5(6) . . ?
N8 S16 C16 107.7(8) . . ?
O28 S16 C16 100.6(9) . . ?
O28 S16 N8 124.2(10) . . ?
O28 S16 O27 115.8(10) . . ?
O27 S16 C16 100.2(9) . . ?
O27 S16 N8 105.2(10) . . ?
F53 C18 S18 109.9(11) . . ?
F53 C18 F54 109.8(15) . . ?
F54 C18 S18 107.1(12) . . ?
F52 C18 S18 109.5(12) . . ?
F52 C18 F53 113.1(18) . . ?
F52 C18 F54 107.1(15) . . ?
F44A C15 S15 111(2) . . ?
F44A C15 F43A 109.1(17) . . ?
F44A C15 F45A 108.9(17) . . ?
F43A C15 S15 114(2) . . ?
F43A C15 F45A 107.2(17) . . ?
F45A C15 S15 106.4(17) . . ?
F43 C15 S15 105.6(18) . . ?
F44 C15 S15 105.8(14) . . ?
F44 C15 F43 107.4(15) . . ?
F45 C15 S15 116.3(16) . . ?
F45 C15 F43 110.9(16) . . ?
F45 C15 F44 110.4(17) . . ?
F5 C2 F6 111.8(17) . . ?
F5 C2 F4 110.7(14) . . ?
F5 C2 S2 115.4(14) . . ?
F6 C2 F4 107.3(15) . . ?
F6 C2 S2 107.3(19) . . ?
F4 C2 S2 103.7(11) . . ?
F4A C2 S2 115.3(12) . . ?
F4A C2 F5A 105.2(15) . . ?
F5A C2 S2 102.6(12) . . ?
F6A C2 S2 116.4(17) . . ?
F6A C2 F4A 109.2(15) . . ?
F6A C2 F5A 106.9(15) . . ?
O12A S6 C6 104.9(9) . . ?
O12A S6 N3A 117.6(8) . . ?
O12A S6 O11A 117.5(9) . . ?
N3A S6 C6 110.4(6) . . ?
O11A S6 C6 97.5(7) . . ?
O11A S6 N3A 107.0(8) . . ?
N3 S6 C6 97.6(6) . . ?
O12 S6 C6 107.4(10) . . ?
O12 S6 N3 104.1(9) . . ?
O12 S6 O11 123.2(10) . . ?
O11 S6 C6 105.9(8) . . ?
O11 S6 N3 115.4(8) . . ?
F47A C16 S16 110.8(14) . . ?
F47A C16 F48A 107.1(15) . . ?
F48A C16 S16 104.8(16) . . ?
F46A C16 S16 116.5(17) . . ?
F46A C16 F47A 108.6(17) . . ?
F46A C16 F48A 108.5(16) . . ?
F48 C16 S16 110.4(14) . . ?
F48 C16 F46 108.4(16) . . ?
F47 C16 S16 111.0(15) . . ?
F47 C16 F48 111.1(17) . . ?
F47 C16 F46 108.6(16) . . ?
F46 C16 S16 107.1(17) . . ?
N1 S2 C2 96.1(6) . . ?
O4 S2 C2 105.1(12) . . ?
O4 S2 N1 105.1(9) . . ?
O3A S2 C2 99.9(8) . . ?
O3A S2 N1A 101.8(9) . . ?
N1A S2 C2 110.6(7) . . ?
O3 S2 C2 108.2(8) . . ?
O3 S2 N1 114.3(7) . . ?
O3 S2 O4 124.2(11) . . ?
O4A S2 C2 107.5(12) . . ?
O4A S2 O3A 114.5(10) . . ?
O4A S2 N1A 120.7(11) . . ?
S1 N1 S2 123.9(8) . . ?
S1 N1 H1 118.1 . . ?
S2 N1 H1 118.1 . . ?
F16A C6 S6 104.7(10) . . ?
F18A C6 F16A 107.9(15) . . ?
F18A C6 S6 109.4(16) . . ?
F17A C6 F16A 110.2(14) . . ?
F17A C6 F18A 110.7(15) . . ?
F17A C6 S6 113.7(15) . . ?
F17 C6 S6 104.5(14) . . ?
F16 C6 S6 111.6(11) . . ?
F16 C6 F17 105.0(13) . . ?
F18 C6 S6 117.6(14) . . ?
F18 C6 F17 107.7(15) . . ?
F18 C6 F16 109.6(15) . . ?
S5 N3A H3A 117.2 . . ?
S6 N3A S5 125.5(8) . . ?
S6 N3A H3A 117.2 . . ?
S21 N11 S22 125.3(7) . . ?
S21 N11 H11 117.3 . . ?
S22 N11 H11 117.3 . . ?
F1 C1 S1 126.4(16) . . ?
F1 C1 F2 85.9(11) . . ?
F1 C1 F3 108.6(15) . . ?
F2 C1 S1 113.1(19) . . ?
F2 C1 F3 103.2(13) . . ?
F3A C1 S1 115.5(12) . . ?
F3A C1 F1A 99.8(13) . . ?
F1A C1 S1 105.7(12) . . ?
F2A C1 S1 118.2(14) . . ?
F2A C1 F3A 106.1(15) . . ?
F2A C1 F1A 110.0(14) . . ?
F3 C1 S1 114.2(12) . . ?
F62A C21 S21 112.0(13) . . ?
F62A C21 F63A 108.8(13) . . ?
F62A C21 F61A 113.0(12) . . ?
F63A C21 S21 105.0(14) . . ?
F61A C21 S21 109.6(10) . . ?
F61A C21 F63A 107.9(13) . . ?
F62 C21 S21 106.0(15) . . ?
F62 C21 F61 103.7(12) . . ?
F63 C21 S21 117.1(13) . . ?
F63 C21 F62 112.7(15) . . ?
F63 C21 F61 109.9(15) . . ?
F61 C21 S21 106.4(9) . . ?
S15 N8A S16 123.6(8) . . ?
S15 N8A H8A 118.2 . . ?
S16 N8A H8A 118.2 . . ?
S15 N8 H8 118.9 . . ?
S16 N8 S15 122.3(10) . . ?
S16 N8 H8 118.9 . . ?
S1 N1A H1A 117.9 . . ?
S2 N1A S1 124.3(9) . . ?
S2 N1A H1A 117.9 . . ?
S5 N3 S6 121.8(9) . . ?
S5 N3 H3 119.1 . . ?
S6 N3 H3 119.1 . . ?
S21 N11A H11A 117.9 . . ?
S22 N11A S21 124.2(9) . . ?
S22 N11A H11A 117.9 . . ?

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
O42 S23 N12 S24 -22.0(7) . . . . ?
O42 S23 C23 F69 60.4(10) . . . . ?
O42 S23 C23 F68 -179.6(7) . . . . ?
O42 S23 C23 F67 -61.1(10) . . . . ?
O20 S12 N6 S11 161.2(5) . . . . ?
O20 S12 C12 F35 65.1(8) . . . . ?
O20 S12 C12 F34 179.9(7) . . . . ?
O20 S12 C12 F36 -56.7(9) . . . . ?
O16 S8 N4 S7 158.6(5) . . . . ?
O16 S8 C8 F24 -59.5(9) . . . . ?
O16 S8 C8 F22 -179.6(8) . . . . ?
O16 S8 C8 F23 58.9(8) . . . . ?
O35 S20 N10 S19 25.9(7) . . . . ?
O35 S20 C20 F58 -53.7(8) . . . . ?
O35 S20 C20 F59 -171.5(7) . . . . ?
O35 S20 C20 F60 66.1(10) . . . . ?
O47 S10 N5 S9 -25.2(8) . . . . ?
O47 S10 C10 F28 56.2(8) . . . . ?
O47 S10 C10 F29 178.3(8) . . . . ?
O47 S10 C10 F30 -61.9(10) . . . . ?
O41 S23 N12 S24 -158.2(5) . . . . ?
O41 S23 C23 F69 -175.1(9) . . . . ?
O41 S23 C23 F68 -55.1(9) . . . . ?
O41 S23 C23 F67 63.5(10) . . . . ?
O14 S7 N4 S8 8.3(7) . . . . ?
O14 S7 C7 F20 -65.6(11) . . . . ?
O14 S7 C7 F21 174.9(9) . . . . ?
O14 S7 C7 F19 56.1(11) . . . . ?
O18 S11 N6 S12 6.7(7) . . . . ?
O18 S11 C11 F32 -179.2(8) . . . . ?
O18 S11 C11 F31 -60.0(10) . . . . ?
O18 S11 C11 F33 59.6(9) . . . . ?
O24 S14 N7 S13 162.2(5) . . . . ?
O24 S14 C14 F40 -178.8(7) . . . . ?
O24 S14 C14 F42 -59.2(9) . . . . ?
O24 S14 C14 F41 58.8(8) . . . . ?
O15 S8 N4 S7 24.3(7) . . . . ?
O15 S8 C8 F24 63.7(9) . . . . ?
O15 S8 C8 F22 -56.4(9) . . . . ?
O15 S8 C8 F23 -178.0(7) . . . . ?
O21 S13 N7 S14 7.8(7) . . . . ?
O21 S13 C13 F38 178.4(8) . . . . ?
O21 S13 C13 F37 -59.7(10) . . . . ?
O21 S13 C13 F39 60.6(9) . . . . ?
O36 S20 N10 S19 159.6(5) . . . . ?
O36 S20 C20 F58 -177.8(7) . . . . ?
O36 S20 C20 F59 64.4(8) . . . . ?
O36 S20 C20 F60 -58.0(10) . . . . ?
O6 S3 N2 S4 13.8(8) . . . . ?
O6 S3 C3 F7 64.5(10) . . . . ?
O6 S3 C3 F8 -176.8(9) . . . . ?
O6 S3 C3 F9 -54.9(10) . . . . ?
O29 S17 N9 S18 -24.0(8) . . . . ?
O29 S17 C17 F51 62.5(9) . . . . ?
O29 S17 C17 F50 -176.0(7) . . . . ?
O29 S17 C17 F49 -56.2(10) . . . . ?
O19 S12 N6 S11 27.2(7) . . . . ?
O19 S12 C12 F35 -171.2(7) . . . . ?
O19 S12 C12 F34 -56.4(8) . . . . ?
O19 S12 C12 F36 66.9(9) . . . . ?
O48 S10 N5 S9 -159.2(6) . . . . ?
O48 S10 C10 F28 -179.8(7) . . . . ?
O48 S10 C10 F29 -57.7(9) . . . . ?
O48 S10 C10 F30 62.1(10) . . . . ?
O31 S18 N9 S17 -16.4(8) . . . . ?
O31 S18 C18 F53 177.2(12) . . . . ?
O31 S18 C18 F54 -63.5(13) . . . . ?
O31 S18 C18 F52 52.3(14) . . . . ?
O43 S24 N12 S23 -16.4(7) . . . . ?
O43 S24 C24 F72 -67.2(11) . . . . ?
O43 S24 C24 F71 174.1(9) . . . . ?
O43 S24 C24 F70 52.6(10) . . . . ?
O23 S14 N7 S13 28.5(7) . . . . ?
O23 S14 C14 F40 -54.8(9) . . . . ?
O23 S14 C14 F42 64.7(8) . . . . ?
O23 S14 C14 F41 -177.2(7) . . . . ?
O34 S19 N10 S20 6.6(7) . . . . ?
O34 S19 C19 F57 58.7(9) . . . . ?
O34 S19 C19 F56 -179.1(8) . . . . ?
O34 S19 C19 F55 -59.3(10) . . . . ?
N6 S12 C12 F35 -49.5(8) . . . . ?
N6 S12 C12 F34 65.3(9) . . . . ?
N6 S12 C12 F36 -171.4(8) . . . . ?
N6 S11 C11 F32 60.9(9) . . . . ?
N6 S11 C11 F31 -179.9(8) . . . . ?
N6 S11 C11 F33 -60.3(9) . . . . ?
O8 S4 N2 S3 22.8(8) . . . . ?
O8 S4 C4 F11 176.4(7) . . . . ?
O8 S4 C4 F12 59.2(9) . . . . ?
O8 S4 C4 F10 -61.5(8) . . . . ?
O46 S9 N5 S10 -14.6(8) . . . . ?
O46 S9 C9 F25 47.9(11) . . . . ?
O46 S9 C9 F26 -68.7(11) . . . . ?
O46 S9 C9 F27 172.3(10) . . . . ?
O7 S4 N2 S3 159.2(6) . . . . ?
O7 S4 C4 F11 51.8(8) . . . . ?
O7 S4 C4 F12 -65.4(9) . . . . ?
O7 S4 C4 F10 173.9(7) . . . . ?
O45 S9 N5 S10 -151.8(6) . . . . ?
O45 S9 C9 F25 175.0(9) . . . . ?
O45 S9 C9 F26 58.3(11) . . . . ?
O45 S9 C9 F27 -60.6(12) . . . . ?
O5 S3 N2 S4 150.6(6) . . . . ?
O5 S3 C3 F7 -61.8(10) . . . . ?
O5 S3 C3 F8 56.9(10) . . . . ?
O5 S3 C3 F9 178.8(9) . . . . ?
N4 S7 C7 F20 173.8(10) . . . . ?
N4 S7 C7 F21 54.3(10) . . . . ?
N4 S7 C7 F19 -64.5(11) . . . . ?
N4 S8 C8 F24 -172.5(8) . . . . ?
N4 S8 C8 F22 67.4(9) . . . . ?
N4 S8 C8 F23 -54.1(8) . . . . ?
N10 S20 C20 F58 68.3(9) . . . . ?
N10 S20 C20 F59 -49.5(9) . . . . ?
N10 S20 C20 F60 -171.9(9) . . . . ?
N10 S19 C19 F57 -62.0(9) . . . . ?
N10 S19 C19 F56 60.3(10) . . . . ?
N10 S19 C19 F55 -179.9(8) . . . . ?
N9 S17 C17 F51 -60.2(10) . . . . ?
N9 S17 C17 F50 61.3(9) . . . . ?
N9 S17 C17 F49 -178.9(9) . . . . ?
N9 S18 C18 F53 57.0(13) . . . . ?
N9 S18 C18 F54 176.3(11) . . . . ?
N9 S18 C18 F52 -67.8(14) . . . . ?
O30 S17 N9 S18 -159.9(6) . . . . ?
O30 S17 C17 F51 -173.2(8) . . . . ?
O30 S17 C17 F50 -51.7(8) . . . . ?
O30 S17 C17 F49 68.1(10) . . . . ?
N7 S13 C13 F38 57.3(9) . . . . ?
N7 S13 C13 F37 179.2(9) . . . . ?
N7 S13 C13 F39 -60.6(9) . . . . ?
N7 S14 C14 F40 68.0(9) . . . . ?
N7 S14 C14 F42 -172.5(7) . . . . ?
N7 S14 C14 F41 -54.5(8) . . . . ?
O44 S24 N12 S23 -152.3(5) . . . . ?
O44 S24 C24 F72 59.3(11) . . . . ?
O44 S24 C24 F71 -59.4(10) . . . . ?
O44 S24 C24 F70 179.1(9) . . . . ?
N12 S23 C23 F69 -62.2(10) . . . . ?
N12 S23 C23 F68 57.7(9) . . . . ?
N12 S23 C23 F67 176.3(8) . . . . ?
N12 S24 C24 F72 172.1(9) . . . . ?
N12 S24 C24 F71 53.4(10) . . . . ?
N12 S24 C24 F70 -68.0(10) . . . . ?
O17 S11 N6 S12 -129.6(6) . . . . ?
O17 S11 C11 F32 -54.5(9) . . . . ?
O17 S11 C11 F31 64.8(10) . . . . ?
O17 S11 C11 F33 -175.6(8) . . . . ?
N5 S10 C10 F28 -66.9(9) . . . . ?
N5 S10 C10 F29 55.2(9) . . . . ?
N5 S10 C10 F30 174.9(8) . . . . ?
N5 S9 C9 F25 -72.5(10) . . . . ?
N5 S9 C9 F26 170.8(9) . . . . ?
N5 S9 C9 F27 51.9(12) . . . . ?
N2 S3 C3 F7 -175.0(9) . . . . ?
N2 S3 C3 F8 -56.3(10) . . . . ?
N2 S3 C3 F9 65.6(10) . . . . ?
N2 S4 C4 F11 -61.5(8) . . . . ?
N2 S4 C4 F12 -178.7(8) . . . . ?
N2 S4 C4 F10 60.6(9) . . . . ?
O32 S18 N9 S17 -152.8(6) . . . . ?
O32 S18 C18 F53 -56.5(13) . . . . ?
O32 S18 C18 F54 62.8(13) . . . . ?
O32 S18 C18 F52 178.6(13) . . . . ?
O33 S19 N10 S20 -129.9(6) . . . . ?
O33 S19 C19 F57 -176.7(8) . . . . ?
O33 S19 C19 F56 -54.5(10) . . . . ?
O33 S19 C19 F55 65.3(10) . . . . ?
O13 S7 N4 S8 -129.4(6) . . . . ?
O13 S7 C7 F20 59.2(11) . . . . ?
O13 S7 C7 F21 -60.3(10) . . . . ?
O13 S7 C7 F19 -179.1(10) . . . . ?
O22 S13 N7 S14 -130.4(6) . . . . ?
O22 S13 C13 F38 -56.8(9) . . . . ?
O22 S13 C13 F37 65.2(10) . . . . ?
O22 S13 C13 F39 -174.6(8) . . . . ?
C22 S22 N11 S21 119.0(10) . . . . ?
C22 S22 N11A S21 -90.2(11) . . . . ?
C11 S11 N6 S12 119.0(6) . . . . ?
C14 S14 N7 S13 -86.6(6) . . . . ?
C4 S4 N2 S3 -89.9(7) . . . . ?
C5 S5 N3A S6 117.2(10) . . . . ?
C5 S5 N3 S6 -89.2(11) . . . . ?
C10 S10 N5 S9 90.8(7) . . . . ?
C23 S23 N12 S24 92.5(7) . . . . ?
C8 S8 N4 S7 -90.9(6) . . . . ?
C12 S12 N6 S11 -86.9(6) . . . . ?
C17 S17 N9 S18 91.0(7) . . . . ?
C19 S19 N10 S20 119.8(6) . . . . ?
F5 C2 S2 N1 -132.7(18) . . . . ?
F5 C2 S2 O4 -25(2) . . . . ?
F5 C2 S2 O3 109.2(19) . . . . ?
C9 S9 N5 S10 99.0(7) . . . . ?
C20 S20 N10 S19 -89.4(7) . . . . ?
C3 S3 N2 S4 -99.9(7) . . . . ?
C24 S24 N12 S23 97.6(7) . . . . ?
C13 S13 N7 S14 121.3(6) . . . . ?
C7 S7 N4 S8 120.6(7) . . . . ?
O37A S21 C21 F62A 24.6(15) . . . . ?
O37A S21 C21 F63A 142.6(13) . . . . ?
O37A S21 C21 F61A -101.7(14) . . . . ?
O37A S21 N11A S22 -135.8(12) . . . . ?
F6 C2 S2 N1 101.9(17) . . . . ?
F6 C2 S2 O4 -150.7(18) . . . . ?
F6 C2 S2 O3 -16.2(18) . . . . ?
F4 C2 S2 N1 -11.5(13) . . . . ?
F4 C2 S2 O4 95.9(15) . . . . ?
F4 C2 S2 O3 -129.6(14) . . . . ?
C18 S18 N9 S17 97.6(8) . . . . ?
C15 S15 N8A S16 93.3(10) . . . . ?
C15 S15 N8 S16 -115.6(12) . . . . ?
O26A S15 C15 F44A 63.4(18) . . . . ?
O26A S15 C15 F43A -172.8(19) . . . . ?
O26A S15 C15 F45A -55.1(16) . . . . ?
O26A S15 N8A S16 -159.3(10) . . . . ?
C2 S2 N1 S1 -118.9(10) . . . . ?
C2 S2 N1A S1 91.1(11) . . . . ?
O39A S22 C22 F66A -59.3(17) . . . . ?
O39A S22 C22 F65A 174.5(14) . . . . ?
O39A S22 C22 F64A 60.7(14) . . . . ?
O39A S22 N11A S21 160.0(10) . . . . ?
O9 S5 C5 F14 63.6(14) . . . . ?
O9 S5 C5 F13 -59.6(16) . . . . ?
O9 S5 C5 F15 176.0(13) . . . . ?
O9 S5 N3 S6 164.5(11) . . . . ?
O28A S16 C16 F47A 49(2) . . . . ?
O28A S16 C16 F48A -66.0(19) . . . . ?
O28A S16 C16 F46A 174(3) . . . . ?
O28A S16 N8A S15 134.1(12) . . . . ?
C16 S16 N8A S15 -113.6(10) . . . . ?
C16 S16 N8 S15 98.0(12) . . . . ?
O27A S16 C16 F47A 180(2) . . . . ?
O27A S16 C16 F48A 64.6(18) . . . . ?
O27A S16 C16 F46A -55(3) . . . . ?
O27A S16 N8A S15 -1.0(14) . . . . ?
O2 S1 N1 S2 -20.1(15) . . . . ?
O2 S1 C1 F1 -76(2) . . . . ?
O2 S1 C1 F2 -178.4(17) . . . . ?
O2 S1 C1 F3 64.0(17) . . . . ?
N1 S1 C1 F1 156(2) . . . . ?
N1 S1 C1 F2 54.0(17) . . . . ?
N1 S1 C1 F3 -63.6(17) . . . . ?
O4 S2 N1 S1 133.7(15) . . . . ?
O1 S1 N1 S2 -157.0(11) . . . . ?
O1 S1 C1 F1 46(2) . . . . ?
O1 S1 C1 F2 -56.6(17) . . . . ?
O1 S1 C1 F3 -174.2(17) . . . . ?
O3A S2 N1A S1 -163.5(12) . . . . ?
O10 S5 C5 F14 -176.0(15) . . . . ?
O10 S5 C5 F13 60.8(17) . . . . ?
O10 S5 C5 F15 -63.6(15) . . . . ?
O10 S5 N3 S6 37.5(19) . . . . ?
O12A S6 C6 F16A -57.6(15) . . . . ?
O12A S6 C6 F18A -172.9(15) . . . . ?
O12A S6 C6 F17A 62.7(18) . . . . ?
O12A S6 N3A S5 29.4(16) . . . . ?
C6 S6 N3A S5 -90.9(11) . . . . ?
C6 S6 N3 S5 115.1(10) . . . . ?
N3A S5 C5 F14A -63.9(17) . . . . ?
N3A S5 C5 F15A 65.3(14) . . . . ?
N3A S5 C5 F13A 175.8(12) . . . . ?
N3A S6 C6 F16A 70.0(14) . . . . ?
N3A S6 C6 F18A -45.3(15) . . . . ?
N3A S6 C6 F17A -169.7(16) . . . . ?
O11A S6 C6 F16A -178.7(14) . . . . ?
O11A S6 C6 F18A 66.0(15) . . . . ?
O11A S6 C6 F17A -58.4(17) . . . . ?
O11A S6 N3A S5 164.2(11) . . . . ?
O40A S22 C22 F66A 60.5(17) . . . . ?
O40A S22 C22 F65A -65.6(14) . . . . ?
O40A S22 C22 F64A -179.4(14) . . . . ?
O40A S22 N11A S21 32.3(15) . . . . ?
O25A S15 C15 F44A -60.5(19) . . . . ?
O25A S15 C15 F43A 63(2) . . . . ?
O25A S15 C15 F45A -179.1(17) . . . . ?
O25A S15 N8A S16 -28.8(17) . . . . ?
N11 S21 C21 F62 -134.3(13) . . . . ?
N11 S21 C21 F63 -8(2) . . . . ?
N11 S21 C21 F61 115.7(13) . . . . ?
N11 S22 C22 F65 64.3(17) . . . . ?
N11 S22 C22 F64 -62.5(19) . . . . ?
N11 S22 C22 F66 176.4(12) . . . . ?
O38A S21 C21 F62A -107.1(14) . . . . ?
O38A S21 C21 F63A 10.9(13) . . . . ?
O38A S21 C21 F61A 126.6(14) . . . . ?
O38A S21 N11A S22 1.2(15) . . . . ?
C1 S1 N1 S2 96.1(10) . . . . ?
C1 S1 N1A S2 -114.7(11) . . . . ?
C21 S21 N11 S22 -96.9(10) . . . . ?
C21 S21 N11A S22 111.9(10) . . . . ?
N8A S15 C15 F44A 170.1(17) . . . . ?
N8A S15 C15 F43A -66(2) . . . . ?
N8A S15 C15 F45A 51.5(16) . . . . ?
N8A S16 C16 F47A -62(2) . . . . ?
N8A S16 C16 F48A -177.1(18) . . . . ?
N8A S16 C16 F46A 63(3) . . . . ?
N8 S15 C15 F43 -50.8(19) . . . . ?
N8 S15 C15 F44 -164.5(15) . . . . ?
N8 S15 C15 F45 73(2) . . . . ?
N8 S16 C16 F48 169(3) . . . . ?
N8 S16 C16 F47 -68(2) . . . . ?
N8 S16 C16 F46 51(2) . . . . ?
N1A S1 C1 F3A -55.1(15) . . . . ?
N1A S1 C1 F1A -164.3(13) . . . . ?
N1A S1 C1 F2A 72.0(18) . . . . ?
N3 S5 C5 F14 -40.8(15) . . . . ?
N3 S5 C5 F13 -164.0(16) . . . . ?
N3 S5 C5 F15 71.6(14) . . . . ?
N3 S6 C6 F17 176.0(12) . . . . ?
N3 S6 C6 F16 63.1(17) . . . . ?
N3 S6 C6 F18 -64.7(17) . . . . ?
N11A S21 C21 F62A 133.1(13) . . . . ?
N11A S21 C21 F63A -108.9(12) . . . . ?
N11A S21 C21 F61A 6.8(14) . . . . ?
N11A S22 C22 F66A -167.7(16) . . . . ?
N11A S22 C22 F65A 66.1(14) . . . . ?
N11A S22 C22 F64A -47.7(14) . . . . ?
O3 S2 N1 S1 -5.7(14) . . . . ?
O2A S1 C1 F3A 53.0(16) . . . . ?
O2A S1 C1 F1A -56.3(14) . . . . ?
O2A S1 C1 F2A -179.9(18) . . . . ?
O2A S1 N1A S2 135.2(13) . . . . ?
O1A S1 C1 F3A -174.0(16) . . . . ?
O1A S1 C1 F1A 76.8(14) . . . . ?
O1A S1 C1 F2A -46.9(19) . . . . ?
O1A S1 N1A S2 -0.9(16) . . . . ?
O4A S2 N1A S1 -35.5(17) . . . . ?
O26 S15 C15 F43 -169.9(19) . . . . ?
O26 S15 C15 F44 76.4(16) . . . . ?
O26 S15 C15 F45 -46(2) . . . . ?
O26 S15 N8 S16 -4.5(15) . . . . ?
O28 S16 C16 F48 -60(3) . . . . ?
O28 S16 C16 F47 64(2) . . . . ?
O28 S16 C16 F46 -178(2) . . . . ?
O28 S16 N8 S15 -18.8(18) . . . . ?
O27 S16 C16 F48 59(3) . . . . ?
O27 S16 C16 F47 -177(2) . . . . ?
O27 S16 C16 F46 -59(2) . . . . ?
O27 S16 N8 S15 -155.8(12) . . . . ?
O25 S15 C15 F43 50(2) . . . . ?
O25 S15 C15 F44 -63.4(17) . . . . ?
O25 S15 C15 F45 174(2) . . . . ?
O25 S15 N8 S16 139.6(17) . . . . ?
O37 S21 N11 S22 17.5(14) . . . . ?
O37 S21 C21 F62 101.5(14) . . . . ?
O37 S21 C21 F63 -132(2) . . . . ?
O37 S21 C21 F61 -8.5(14) . . . . ?
O38 S21 N11 S22 155.1(10) . . . . ?
O38 S21 C21 F62 -23.6(14) . . . . ?
O38 S21 C21 F63 103(2) . . . . ?
O38 S21 C21 F61 -133.6(14) . . . . ?
O39 S22 C22 F65 -179.8(17) . . . . ?
O39 S22 C22 F64 53.4(19) . . . . ?
O39 S22 C22 F66 -67.7(13) . . . . ?
O39 S22 N11 S21 12.4(14) . . . . ?
O9A S5 C5 F14A 52.8(17) . . . . ?
O9A S5 C5 F15A -178.0(14) . . . . ?
O9A S5 C5 F13A -67.5(13) . . . . ?
O9A S5 N3A S6 6.3(14) . . . . ?
O40 S22 C22 F65 -45.7(19) . . . . ?
O40 S22 C22 F64 -173(2) . . . . ?
O40 S22 C22 F66 66.4(15) . . . . ?
O40 S22 N11 S21 -130.5(13) . . . . ?
O12 S6 C6 F17 68.5(14) . . . . ?
O12 S6 C6 F16 -44.4(18) . . . . ?
O12 S6 C6 F18 -172.2(18) . . . . ?
O12 S6 N3 S5 -134.7(13) . . . . ?
O10A S5 C5 F14A -171.2(18) . . . . ?
O10A S5 C5 F15A -42.0(16) . . . . ?
O10A S5 C5 F13A 68.5(14) . . . . ?
O10A S5 N3A S6 -135.7(17) . . . . ?
O11 S6 C6 F17 -64.8(13) . . . . ?
O11 S6 C6 F16 -177.7(18) . . . . ?
O11 S6 C6 F18 54.5(18) . . . . ?
O11 S6 N3 S5 3.4(15) . . . . ?
F4A C2 S2 O3A 135(2) . . . . ?
F4A C2 S2 N1A -118(2) . . . . ?
F4A C2 S2 O4A 16(2) . . . . ?
F5A C2 S2 O3A 21.6(16) . . . . ?
F5A C2 S2 N1A 128.2(15) . . . . ?
F5A C2 S2 O4A -98.1(16) . . . . ?
F6A C2 S2 O3A -94.7(18) . . . . ?
F6A C2 S2 N1A 11.9(18) . . . . ?
F6A C2 S2 O4A 145.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.235
