# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_20150827PySF5Mes-2
_database_code_depnum_ccdc_archive 'CCDC 1531690'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H14 F8 I N O3 S2'
_chemical_formula_moiety         'C15 H14 F8 I N O3 S2'
_chemical_formula_weight         599.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.39686(15)
_cell_length_b                   21.2421(4)
_cell_length_c                   23.0334(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.3120(7)
_cell_angle_gamma                90.0000
_cell_volume                     4108.35(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34879
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336.00
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.912

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39660
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9366
_reflns_number_gt                8286
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0724
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9366
_refine_ls_number_parameters     541
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0396P)²+2.9621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.98536(2) 0.52097(2) 0.25600(2) 0.02639(5) Uani 1.0 4 d . . .
I2 I 0.51327(2) 0.16109(2) 0.22070(2) 0.02905(5) Uani 1.0 4 d . . .
S1 S 1.60967(8) 0.41801(3) 0.40429(3) 0.03132(13) Uani 1.0 4 d . . .
S2 S 0.61474(8) 0.54211(3) 0.16612(3) 0.03026(13) Uani 1.0 4 d . . .
S3 S 1.13037(9) 0.26200(3) 0.37351(3) 0.03950(16) Uani 1.0 4 d . . .
S4 S 1.14753(7) 0.13796(3) 0.13116(2) 0.02813(12) Uani 1.0 4 d . . .
F1 F 1.7204(2) 0.46156(9) 0.36674(8) 0.0501(5) Uani 1.0 4 d . . .
F2 F 1.6376(3) 0.36213(9) 0.36042(8) 0.0530(5) Uani 1.0 4 d . . .
F3 F 1.5106(2) 0.37294(9) 0.44451(8) 0.0511(5) Uani 1.0 4 d . . .
F4 F 1.5919(3) 0.47278(9) 0.45018(8) 0.0506(5) Uani 1.0 4 d . . .
F5 F 1.7639(2) 0.39577(9) 0.43833(7) 0.0495(5) Uani 1.0 4 d . . .
F6 F 0.7529(3) 0.51399(14) 0.06847(9) 0.0808(8) Uani 1.0 4 d . . .
F7 F 0.4993(3) 0.51963(11) 0.06290(8) 0.0638(6) Uani 1.0 4 d . . .
F8 F 0.6354(4) 0.60415(12) 0.06881(10) 0.0879(9) Uani 1.0 4 d . . .
F9 F 1.0874(4) 0.21845(13) 0.42529(9) 0.0847(9) Uani 1.0 4 d . . .
F10 F 1.0281(3) 0.31757(10) 0.39868(10) 0.0661(6) Uani 1.0 4 d . . .
F11 F 1.1843(3) 0.30770(9) 0.32273(8) 0.0533(5) Uani 1.0 4 d . . .
F12 F 1.2449(3) 0.21015(9) 0.34760(10) 0.0635(6) Uani 1.0 4 d . . .
F13 F 1.2760(3) 0.28735(11) 0.41002(9) 0.0651(6) Uani 1.0 4 d . . .
F14 F 1.2797(3) 0.16673(12) 0.03254(9) 0.0681(7) Uani 1.0 4 d . . .
F15 F 1.1524(4) 0.07857(11) 0.03243(9) 0.0769(7) Uani 1.0 4 d . . .
F16 F 1.0251(3) 0.16556(10) 0.03016(8) 0.0586(6) Uani 1.0 4 d . . .
O1 O 0.7618(3) 0.57105(9) 0.18506(9) 0.0406(5) Uani 1.0 4 d . . .
O2 O 0.6012(3) 0.47641(9) 0.17843(10) 0.0492(6) Uani 1.0 4 d . . .
O3 O 0.4755(3) 0.57935(11) 0.17923(10) 0.0501(6) Uani 1.0 4 d . . .
O4 O 1.2925(3) 0.10635(10) 0.14792(9) 0.0416(5) Uani 1.0 4 d . . .
O5 O 1.0051(3) 0.10251(9) 0.14439(8) 0.0361(4) Uani 1.0 4 d . . .
O6 O 1.1424(3) 0.20329(9) 0.14646(9) 0.0445(5) Uani 1.0 4 d . . .
N1 N 1.4481(3) 0.45088(11) 0.30876(9) 0.0351(5) Uani 1.0 4 d . . .
N2 N 0.8248(3) 0.23020(11) 0.35751(9) 0.0361(5) Uani 1.0 4 d . . .
C1 C 1.1776(3) 0.48392(10) 0.30525(10) 0.0251(5) Uani 1.0 4 d . . .
C2 C 1.3201(4) 0.47134(12) 0.27829(11) 0.0327(6) Uani 1.0 4 d . . .
C3 C 1.4301(3) 0.44367(11) 0.36538(10) 0.0260(5) Uani 1.0 4 d . . .
C4 C 1.2928(3) 0.45445(12) 0.39564(10) 0.0294(5) Uani 1.0 4 d . . .
C5 C 1.1608(3) 0.47480(12) 0.36433(11) 0.0306(5) Uani 1.0 4 d . . .
C6 C 1.0214(3) 0.46034(11) 0.18496(10) 0.0271(5) Uani 1.0 4 d . . .
C7 C 1.0938(3) 0.48421(12) 0.13538(11) 0.0311(6) Uani 1.0 4 d . . .
C8 C 1.1299(4) 0.44057(14) 0.09236(12) 0.0383(6) Uani 1.0 4 d . . .
C9 C 1.0943(4) 0.37683(14) 0.09796(12) 0.0416(7) Uani 1.0 4 d . . .
C10 C 1.0115(4) 0.35667(13) 0.14704(12) 0.0380(6) Uani 1.0 4 d . . .
C11 C 0.9721(3) 0.39756(11) 0.19173(11) 0.0296(5) Uani 1.0 4 d . . .
C12 C 1.1266(4) 0.55322(13) 0.12544(13) 0.0387(6) Uani 1.0 4 d . . .
C13 C 1.1416(6) 0.33013(17) 0.05159(15) 0.0609(10) Uani 1.0 4 d . . .
C14 C 0.8761(4) 0.37524(12) 0.24243(12) 0.0383(6) Uani 1.0 4 d . . .
C15 C 0.6274(4) 0.54517(16) 0.08718(12) 0.0454(7) Uani 1.0 4 d . . .
C16 C 0.7126(3) 0.19315(11) 0.26904(10) 0.0267(5) Uani 1.0 4 d . . .
C17 C 0.6978(4) 0.20985(13) 0.32678(11) 0.0346(6) Uani 1.0 4 d . . .
C18 C 0.9625(3) 0.23269(11) 0.33015(10) 0.0276(5) Uani 1.0 4 d . . .
C19 C 0.9885(3) 0.21612(12) 0.27347(11) 0.0300(5) Uani 1.0 4 d . . .
C20 C 0.8570(3) 0.19584(11) 0.24162(11) 0.0299(5) Uani 1.0 4 d . . .
C21 C 0.5631(3) 0.22154(11) 0.14980(11) 0.0283(5) Uani 1.0 4 d . . .
C22 C 0.5343(4) 0.28623(12) 0.15714(12) 0.0334(6) Uani 1.0 4 d . . .
C23 C 0.5796(4) 0.32469(13) 0.11156(14) 0.0411(7) Uani 1.0 4 d . . .
C24 C 0.6470(4) 0.30123(14) 0.06098(13) 0.0417(7) Uani 1.0 4 d . . .
C25 C 0.6674(4) 0.23654(14) 0.05565(12) 0.0377(6) Uani 1.0 4 d . . .
C26 C 0.6264(3) 0.19483(12) 0.09981(11) 0.0310(6) Uani 1.0 4 d . . .
C27 C 0.4537(4) 0.31418(14) 0.20965(14) 0.0447(7) Uani 1.0 4 d . . .
C28 C 0.6977(5) 0.34540(18) 0.01295(16) 0.0635(10) Uani 1.0 4 d . . .
C29 C 0.6489(4) 0.12499(13) 0.09101(12) 0.0362(6) Uani 1.0 4 d . . .
C30 C 1.1523(4) 0.13707(15) 0.05195(12) 0.0419(7) Uani 1.0 4 d . . .
H2 H 1.3286 0.4772 0.2375 0.0393 Uiso 1.0 4 calc R . .
H4 H 1.2881 0.4482 0.4364 0.0352 Uiso 1.0 4 calc R . .
H5 H 1.0619 0.4822 0.3830 0.0367 Uiso 1.0 4 calc R . .
H8 H 1.1806 0.4547 0.0580 0.0460 Uiso 1.0 4 calc R . .
H10 H 0.9812 0.3137 0.1499 0.0456 Uiso 1.0 4 calc R . .
H12A H 1.0945 0.5773 0.1597 0.0464 Uiso 1.0 4 calc R . .
H12B H 1.2406 0.5594 0.1186 0.0464 Uiso 1.0 4 calc R . .
H12C H 1.0660 0.5678 0.0915 0.0464 Uiso 1.0 4 calc R . .
H13A H 1.1070 0.2878 0.0629 0.0731 Uiso 1.0 4 calc R . .
H13B H 1.0910 0.3417 0.0147 0.0731 Uiso 1.0 4 calc R . .
H13C H 1.2576 0.3306 0.0471 0.0731 Uiso 1.0 4 calc R . .
H14A H 0.8599 0.4102 0.2695 0.0459 Uiso 1.0 4 calc R . .
H14B H 0.7726 0.3598 0.2287 0.0459 Uiso 1.0 4 calc R . .
H14C H 0.9331 0.3411 0.2622 0.0459 Uiso 1.0 4 calc R . .
H17 H 0.5968 0.2070 0.3450 0.0415 Uiso 1.0 4 calc R . .
H19 H 1.0915 0.2184 0.2567 0.0360 Uiso 1.0 4 calc R . .
H20 H 0.8670 0.1842 0.2020 0.0359 Uiso 1.0 4 calc R . .
H23 H 0.5639 0.3688 0.1150 0.0494 Uiso 1.0 4 calc R . .
H25 H 0.7107 0.2202 0.0207 0.0453 Uiso 1.0 4 calc R . .
H27A H 0.4299 0.2807 0.2375 0.0536 Uiso 1.0 4 calc R . .
H27B H 0.5245 0.3452 0.2278 0.0536 Uiso 1.0 4 calc R . .
H27C H 0.3544 0.3348 0.1976 0.0536 Uiso 1.0 4 calc R . .
H28A H 0.6744 0.3889 0.0242 0.0762 Uiso 1.0 4 calc R . .
H28B H 0.8123 0.3408 0.0063 0.0762 Uiso 1.0 4 calc R . .
H28C H 0.6394 0.3351 -0.0228 0.0762 Uiso 1.0 4 calc R . .
H29A H 0.6952 0.1174 0.0527 0.0435 Uiso 1.0 4 calc R . .
H29B H 0.7205 0.1085 0.1211 0.0435 Uiso 1.0 4 calc R . .
H29C H 0.5455 0.1038 0.0935 0.0435 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 C1 2.119(3) yes . .
I1 C6 2.105(3) yes . .
I2 C16 2.118(3) yes . .
I2 C21 2.121(3) yes . .
S1 F1 1.574(2) yes . .
S1 F2 1.577(2) yes . .
S1 F3 1.573(2) yes . .
S1 F4 1.579(2) yes . .
S1 F5 1.5826(19) yes . .
S1 C3 1.833(3) yes . .
S2 O1 1.445(2) yes . .
S2 O2 1.429(2) yes . .
S2 O3 1.445(3) yes . .
S2 C15 1.823(3) yes . .
S3 F9 1.553(3) yes . .
S3 F10 1.572(3) yes . .
S3 F11 1.588(2) yes . .
S3 F12 1.581(3) yes . .
S3 F13 1.575(3) yes . .
S3 C18 1.832(3) yes . .
S4 O4 1.441(3) yes . .
S4 O5 1.447(2) yes . .
S4 O6 1.432(2) yes . .
S4 C30 1.825(3) yes . .
F6 C15 1.319(4) yes . .
F7 C15 1.326(4) yes . .
F8 C15 1.324(5) yes . .
F14 C30 1.322(4) yes . .
F15 C30 1.322(4) yes . .
F16 C30 1.324(4) yes . .
N1 C2 1.353(4) yes . .
N1 C3 1.323(3) yes . .
N2 C17 1.348(4) yes . .
N2 C18 1.321(4) yes . .
C1 C2 1.378(4) yes . .
C1 C5 1.382(4) yes . .
C3 C4 1.370(4) yes . .
C4 C5 1.388(4) yes . .
C6 C7 1.392(4) yes . .
C6 C11 1.405(4) yes . .
C7 C8 1.392(4) yes . .
C7 C12 1.509(4) yes . .
C8 C9 1.393(5) yes . .
C9 C10 1.398(4) yes . .
C9 C13 1.512(5) yes . .
C10 C11 1.388(4) yes . .
C11 C14 1.500(4) yes . .
C16 C17 1.383(4) yes . .
C16 C20 1.372(4) yes . .
C18 C19 1.371(4) yes . .
C19 C20 1.391(4) yes . .
C21 C22 1.406(4) yes . .
C21 C26 1.392(4) yes . .
C22 C23 1.385(4) yes . .
C22 C27 1.511(5) yes . .
C23 C24 1.390(5) yes . .
C24 C25 1.390(5) yes . .
C24 C28 1.514(5) yes . .
C25 C26 1.394(4) yes . .
C26 C29 1.509(4) yes . .
C2 H2 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 I1 C6 94.40(9) yes . . .
C16 I2 C21 92.95(10) yes . . .
F1 S1 F2 89.99(11) yes . . .
F1 S1 F3 175.66(11) yes . . .
F1 S1 F4 89.60(11) yes . . .
F1 S1 F5 87.91(10) yes . . .
F1 S1 C3 92.49(11) yes . . .
F2 S1 F3 90.02(11) yes . . .
F2 S1 F4 176.37(11) yes . . .
F2 S1 F5 88.19(10) yes . . .
F2 S1 C3 92.04(11) yes . . .
F3 S1 F4 90.12(11) yes . . .
F3 S1 F5 87.75(10) yes . . .
F3 S1 C3 91.86(11) yes . . .
F4 S1 F5 88.19(10) yes . . .
F4 S1 C3 91.59(11) yes . . .
F5 S1 C3 179.55(11) yes . . .
O1 S2 O2 115.10(14) yes . . .
O1 S2 O3 113.28(13) yes . . .
O1 S2 C15 103.40(14) yes . . .
O2 S2 O3 115.36(15) yes . . .
O2 S2 C15 103.76(15) yes . . .
O3 S2 C15 103.91(15) yes . . .
F9 S3 F10 91.98(14) yes . . .
F9 S3 F11 176.38(13) yes . . .
F9 S3 F12 91.10(13) yes . . .
F9 S3 F13 88.65(13) yes . . .
F9 S3 C18 92.01(13) yes . . .
F10 S3 F11 88.34(12) yes . . .
F10 S3 F12 175.23(12) yes . . .
F10 S3 F13 88.29(12) yes . . .
F10 S3 C18 92.08(12) yes . . .
F11 S3 F12 88.36(11) yes . . .
F11 S3 F13 87.75(11) yes . . .
F11 S3 C18 91.59(11) yes . . .
F12 S3 F13 88.14(12) yes . . .
F12 S3 C18 91.45(12) yes . . .
F13 S3 C18 179.23(12) yes . . .
O4 S4 O5 113.52(12) yes . . .
O4 S4 O6 114.31(13) yes . . .
O4 S4 C30 103.88(14) yes . . .
O5 S4 O6 115.25(13) yes . . .
O5 S4 C30 103.16(13) yes . . .
O6 S4 C30 104.88(14) yes . . .
C2 N1 C3 117.0(3) yes . . .
C17 N2 C18 117.0(3) yes . . .
I1 C1 C2 119.45(18) yes . . .
I1 C1 C5 119.84(18) yes . . .
C2 C1 C5 120.7(3) yes . . .
N1 C2 C1 121.2(3) yes . . .
S1 C3 N1 114.70(19) yes . . .
S1 C3 C4 119.57(18) yes . . .
N1 C3 C4 125.7(3) yes . . .
C3 C4 C5 117.4(3) yes . . .
C1 C5 C4 118.0(3) yes . . .
I1 C6 C7 118.68(18) yes . . .
I1 C6 C11 116.79(18) yes . . .
C7 C6 C11 124.5(3) yes . . .
C6 C7 C8 116.1(3) yes . . .
C6 C7 C12 124.0(3) yes . . .
C8 C7 C12 119.9(3) yes . . .
C7 C8 C9 122.3(3) yes . . .
C8 C9 C10 118.7(3) yes . . .
C8 C9 C13 121.0(3) yes . . .
C10 C9 C13 120.3(3) yes . . .
C9 C10 C11 122.0(3) yes . . .
C6 C11 C10 116.1(3) yes . . .
C6 C11 C14 123.1(3) yes . . .
C10 C11 C14 120.7(3) yes . . .
S2 C15 F6 111.0(3) yes . . .
S2 C15 F7 110.8(2) yes . . .
S2 C15 F8 110.8(3) yes . . .
F6 C15 F7 107.7(3) yes . . .
F6 C15 F8 109.2(3) yes . . .
F7 C15 F8 107.1(3) yes . . .
I2 C16 C17 120.88(19) yes . . .
I2 C16 C20 118.01(18) yes . . .
C17 C16 C20 121.1(3) yes . . .
N2 C17 C16 120.8(3) yes . . .
S3 C18 N2 115.23(18) yes . . .
S3 C18 C19 118.7(2) yes . . .
N2 C18 C19 126.1(3) yes . . .
C18 C19 C20 116.9(3) yes . . .
C16 C20 C19 118.1(3) yes . . .
I2 C21 C22 117.68(19) yes . . .
I2 C21 C26 117.91(18) yes . . .
C22 C21 C26 124.4(3) yes . . .
C21 C22 C23 115.9(3) yes . . .
C21 C22 C27 124.0(3) yes . . .
C23 C22 C27 120.1(3) yes . . .
C22 C23 C24 122.6(3) yes . . .
C23 C24 C25 118.6(3) yes . . .
C23 C24 C28 120.5(3) yes . . .
C25 C24 C28 120.9(3) yes . . .
C24 C25 C26 122.2(3) yes . . .
C21 C26 C25 116.2(3) yes . . .
C21 C26 C29 124.1(3) yes . . .
C25 C26 C29 119.7(3) yes . . .
S4 C30 F14 110.8(2) yes . . .
S4 C30 F15 110.5(2) yes . . .
S4 C30 F16 110.6(2) yes . . .
F14 C30 F15 109.3(3) yes . . .
F14 C30 F16 107.9(3) yes . . .
F15 C30 F16 107.6(3) yes . . .
N1 C2 H2 119.376 no . . .
C1 C2 H2 119.383 no . . .
C3 C4 H4 121.315 no . . .
C5 C4 H4 121.328 no . . .
C1 C5 H5 121.003 no . . .
C4 C5 H5 120.979 no . . .
C7 C8 H8 118.874 no . . .
C9 C8 H8 118.848 no . . .
C9 C10 H10 118.999 no . . .
C11 C10 H10 119.025 no . . .
C7 C12 H12A 109.477 no . . .
C7 C12 H12B 109.475 no . . .
C7 C12 H12C 109.475 no . . .
H12A C12 H12B 109.463 no . . .
H12A C12 H12C 109.465 no . . .
H12B C12 H12C 109.472 no . . .
C9 C13 H13A 109.474 no . . .
C9 C13 H13B 109.466 no . . .
C9 C13 H13C 109.471 no . . .
H13A C13 H13B 109.474 no . . .
H13A C13 H13C 109.481 no . . .
H13B C13 H13C 109.461 no . . .
C11 C14 H14A 109.464 no . . .
C11 C14 H14B 109.477 no . . .
C11 C14 H14C 109.473 no . . .
H14A C14 H14B 109.463 no . . .
H14A C14 H14C 109.473 no . . .
H14B C14 H14C 109.477 no . . .
N2 C17 H17 119.612 no . . .
C16 C17 H17 119.586 no . . .
C18 C19 H19 121.578 no . . .
C20 C19 H19 121.566 no . . .
C16 C20 H20 120.934 no . . .
C19 C20 H20 120.932 no . . .
C22 C23 H23 118.717 no . . .
C24 C23 H23 118.711 no . . .
C24 C25 H25 118.896 no . . .
C26 C25 H25 118.901 no . . .
C22 C27 H27A 109.465 no . . .
C22 C27 H27B 109.466 no . . .
C22 C27 H27C 109.473 no . . .
H27A C27 H27B 109.471 no . . .
H27A C27 H27C 109.481 no . . .
H27B C27 H27C 109.472 no . . .
C24 C28 H28A 109.479 no . . .
C24 C28 H28B 109.469 no . . .
C24 C28 H28C 109.477 no . . .
H28A C28 H28B 109.467 no . . .
H28A C28 H28C 109.462 no . . .
H28B C28 H28C 109.473 no . . .
C26 C29 H29A 109.463 no . . .
C26 C29 H29B 109.466 no . . .
C26 C29 H29C 109.463 no . . .
H29A C29 H29B 109.475 no . . .
H29A C29 H29C 109.481 no . . .
H29B C29 H29C 109.479 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 I1 C6 C7 -103.42(16) no . . . .
C1 I1 C6 C11 75.51(16) no . . . .
C6 I1 C1 C2 42.95(16) no . . . .
C6 I1 C1 C5 -139.43(15) no . . . .
C16 I2 C21 C22 -72.53(17) no . . . .
C16 I2 C21 C26 105.63(17) no . . . .
C21 I2 C16 C17 132.41(17) no . . . .
C21 I2 C16 C20 -48.65(17) no . . . .
F1 S1 C3 N1 39.59(17) no . . . .
F1 S1 C3 C4 -139.55(17) no . . . .
F2 S1 C3 N1 -50.49(17) no . . . .
F2 S1 C3 C4 130.37(17) no . . . .
F3 S1 C3 N1 -140.57(16) no . . . .
F3 S1 C3 C4 40.28(18) no . . . .
F4 S1 C3 N1 129.26(16) no . . . .
F4 S1 C3 C4 -49.89(18) no . . . .
O1 S2 C15 F6 60.0(3) no . . . .
O1 S2 C15 F7 179.66(19) no . . . .
O1 S2 C15 F8 -61.5(3) no . . . .
O2 S2 C15 F6 -60.5(3) no . . . .
O2 S2 C15 F7 59.2(3) no . . . .
O2 S2 C15 F8 178.0(2) no . . . .
O3 S2 C15 F6 178.5(2) no . . . .
O3 S2 C15 F7 -61.8(3) no . . . .
O3 S2 C15 F8 57.0(3) no . . . .
F9 S3 C18 N2 47.34(18) no . . . .
F9 S3 C18 C19 -133.23(18) no . . . .
F10 S3 C18 N2 -44.71(18) no . . . .
F10 S3 C18 C19 134.72(18) no . . . .
F11 S3 C18 N2 -133.11(17) no . . . .
F11 S3 C18 C19 46.32(18) no . . . .
F12 S3 C18 N2 138.49(17) no . . . .
F12 S3 C18 C19 -42.08(18) no . . . .
O4 S4 C30 F14 -59.8(3) no . . . .
O4 S4 C30 F15 61.5(3) no . . . .
O4 S4 C30 F16 -179.36(19) no . . . .
O5 S4 C30 F14 -178.44(18) no . . . .
O5 S4 C30 F15 -57.1(3) no . . . .
O5 S4 C30 F16 62.0(3) no . . . .
O6 S4 C30 F14 60.5(3) no . . . .
O6 S4 C30 F15 -178.15(19) no . . . .
O6 S4 C30 F16 -59.1(3) no . . . .
C2 N1 C3 S1 -178.34(19) no . . . .
C2 N1 C3 C4 0.7(4) no . . . .
C3 N1 C2 C1 -0.1(4) no . . . .
C17 N2 C18 S3 178.94(19) no . . . .
C17 N2 C18 C19 -0.4(4) no . . . .
C18 N2 C17 C16 -0.7(4) no . . . .
I1 C1 C2 N1 176.41(15) no . . . .
I1 C1 C5 C4 -175.76(14) no . . . .
C2 C1 C5 C4 1.8(4) no . . . .
C5 C1 C2 N1 -1.2(4) no . . . .
S1 C3 C4 C5 178.97(15) no . . . .
N1 C3 C4 C5 -0.1(4) no . . . .
C3 C4 C5 C1 -1.2(4) no . . . .
I1 C6 C7 C8 173.35(14) no . . . .
I1 C6 C7 C12 -9.5(4) no . . . .
I1 C6 C11 C10 -173.53(14) no . . . .
I1 C6 C11 C14 9.2(3) no . . . .
C7 C6 C11 C10 5.3(4) no . . . .
C7 C6 C11 C14 -171.9(3) no . . . .
C11 C6 C7 C8 -5.5(4) no . . . .
C11 C6 C7 C12 171.6(3) no . . . .
C6 C7 C8 C9 0.8(4) no . . . .
C12 C7 C8 C9 -176.5(3) no . . . .
C7 C8 C9 C10 3.7(5) no . . . .
C7 C8 C9 C13 -177.3(3) no . . . .
C8 C9 C10 C11 -3.9(5) no . . . .
C13 C9 C10 C11 177.1(3) no . . . .
C9 C10 C11 C6 -0.4(4) no . . . .
C9 C10 C11 C14 176.9(3) no . . . .
I2 C16 C17 N2 179.94(16) no . . . .
I2 C16 C20 C19 -179.20(14) no . . . .
C17 C16 C20 C19 -0.3(4) no . . . .
C20 C16 C17 N2 1.0(4) no . . . .
S3 C18 C19 C20 -178.19(15) no . . . .
N2 C18 C19 C20 1.2(4) no . . . .
C18 C19 C20 C16 -0.8(4) no . . . .
I2 C21 C22 C23 175.28(15) no . . . .
I2 C21 C22 C27 -7.0(4) no . . . .
I2 C21 C26 C25 -175.88(14) no . . . .
I2 C21 C26 C29 5.4(4) no . . . .
C22 C21 C26 C25 2.1(4) no . . . .
C22 C21 C26 C29 -176.6(3) no . . . .
C26 C21 C22 C23 -2.8(4) no . . . .
C26 C21 C22 C27 175.0(3) no . . . .
C21 C22 C23 C24 1.1(4) no . . . .
C27 C22 C23 C24 -176.8(3) no . . . .
C22 C23 C24 C25 1.0(5) no . . . .
C22 C23 C24 C28 -178.7(3) no . . . .
C23 C24 C25 C26 -1.7(5) no . . . .
C28 C24 C25 C26 178.0(3) no . . . .
C24 C25 C26 C21 0.2(4) no . . . .
C24 C25 C26 C29 179.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I1 C12 3.310(3) no . .
I1 C14 3.243(3) no . .
I2 C27 3.300(3) no . .
I2 C29 3.293(3) no . .
F1 N1 2.651(3) no . .
F2 N1 2.735(3) no . .
F2 C4 3.594(4) no . .
F3 N1 3.574(3) no . .
F3 C4 2.754(3) no . .
F4 N1 3.499(3) no . .
F4 C4 2.829(4) no . .
F6 O1 2.947(3) no . .
F6 O2 2.951(4) no . .
F7 O2 2.938(3) no . .
F7 O3 2.972(3) no . .
F8 O1 2.960(4) no . .
F8 O3 2.930(4) no . .
F9 N2 2.706(4) no . .
F9 C19 3.590(4) no . .
F10 N2 2.691(4) no . .
F11 N2 3.534(3) no . .
F11 C19 2.784(4) no . .
F12 N2 3.561(4) no . .
F12 C19 2.743(4) no . .
F14 O4 2.952(3) no . .
F14 O6 2.975(3) no . .
F15 O4 2.962(3) no . .
F15 O5 2.911(3) no . .
F16 O5 2.958(3) no . .
F16 O6 2.960(3) no . .
N1 C5 2.784(4) no . .
N2 C20 2.782(4) no . .
C1 C3 2.667(4) no . .
C2 C4 2.738(4) no . .
C2 C6 3.303(4) no . .
C6 C9 2.748(4) no . .
C7 C10 2.809(4) no . .
C8 C11 2.804(4) no . .
C16 C18 2.657(4) no . .
C16 C22 3.571(4) no . .
C17 C19 2.742(4) no . .
C20 C21 3.287(4) no . .
C21 C24 2.750(4) no . .
C22 C25 2.803(4) no . .
C23 C26 2.800(4) no . .
I1 O1 2.700(2) no . .
I1 O5 2.876(2) no . 2_755
I2 O3 2.887(3) no . 2_645
I2 O4 2.750(2) no . 1_455
F1 F15 3.562(3) no . 2_855
F1 O4 3.096(3) no . 2_855
F2 F10 3.520(3) no . 1_655
F2 N2 3.214(3) no . 1_655
F2 C14 3.396(4) no . 1_655
F2 C17 3.365(4) no . 1_655
F3 F13 2.793(3) no . .
F3 F14 2.936(3) no . 4_555
F3 C29 3.563(4) no . 4_655
F4 F4 3.004(3) no . 3_866
F4 F15 3.132(4) no . 2_855
F5 F10 2.922(3) no . 1_655
F5 F16 3.306(3) no . 4_655
F6 C7 3.304(4) no . .
F6 C8 3.569(4) no . .
F6 C12 3.495(4) no . .
F7 F7 3.015(3) no . 3_665
F7 C8 3.595(4) no . 1_455
F7 C12 3.525(4) no . 1_455
F8 F9 3.366(4) no . 2_755
F8 F12 3.125(4) no . 2_755
F8 C28 3.530(5) no . 3_665
F9 F8 3.366(4) no . 2_745
F9 F16 3.492(4) no . 4_555
F9 C13 3.118(5) no . 4_555
F10 F2 3.520(3) no . 1_455
F10 F5 2.922(3) no . 1_455
F10 F16 3.050(3) no . 4_555
F11 C14 3.482(4) no . .
F11 C27 3.462(4) no . 1_655
F12 F8 3.125(4) no . 2_745
F12 O1 3.049(3) no . 2_745
F13 F3 2.793(3) no . .
F13 F14 2.986(3) no . 4_555
F13 C4 3.568(4) no . .
F14 F3 2.936(3) no . 4_554
F14 F13 2.986(3) no . 4_554
F14 C26 3.344(4) no . 1_655
F14 C29 3.487(4) no . 1_655
F15 F1 3.562(3) no . 2_845
F15 F4 3.132(4) no . 2_845
F15 C4 3.442(4) no . 4_554
F16 F5 3.306(3) no . 4_454
F16 F9 3.492(4) no . 4_554
F16 F10 3.050(3) no . 4_554
F16 C25 3.414(4) no . .
F16 C29 3.568(4) no . .
O1 I1 2.700(2) no . .
O1 F12 3.049(3) no . 2_755
O1 C6 3.206(3) no . .
O1 C7 3.538(4) no . .
O1 C12 3.385(4) no . .
O2 N1 3.317(4) no . 1_455
O2 C2 3.307(4) no . 1_455
O2 C6 3.547(4) no . .
O2 C11 3.548(4) no . .
O2 C14 3.476(4) no . .
O2 C23 3.576(4) no . .
O3 I2 2.887(3) no . 2_655
O3 C2 3.494(4) no . 1_455
O3 C12 3.223(4) no . 1_455
O3 C16 3.127(4) no . 2_655
O3 C17 3.134(4) no . 2_655
O4 I2 2.750(2) no . 1_655
O4 F1 3.096(3) no . 2_845
O4 C21 3.339(4) no . 1_655
O4 C26 3.557(4) no . 1_655
O4 C29 3.297(4) no . 1_655
O5 I1 2.876(2) no . 2_745
O5 C1 3.172(3) no . 2_745
O5 C5 3.056(4) no . 2_745
O5 C20 3.244(3) no . .
O5 C29 3.263(4) no . .
O6 C10 3.439(4) no . .
O6 C13 3.469(4) no . .
O6 C19 3.216(4) no . .
O6 C20 3.260(4) no . .
O6 C21 3.554(4) no . 1_655
N1 O2 3.317(4) no . 1_655
N2 F2 3.214(3) no . 1_455
C1 O5 3.172(3) no . 2_755
C2 O2 3.307(4) no . 1_655
C2 O3 3.494(4) no . 1_655
C4 F13 3.568(4) no . .
C4 F15 3.442(4) no . 4_555
C5 O5 3.056(4) no . 2_755
C6 O1 3.206(3) no . .
C6 O2 3.547(4) no . .
C7 F6 3.304(4) no . .
C7 O1 3.538(4) no . .
C8 F6 3.569(4) no . .
C8 F7 3.595(4) no . 1_655
C10 O6 3.439(4) no . .
C11 O2 3.548(4) no . .
C12 F6 3.495(4) no . .
C12 F7 3.525(4) no . 1_655
C12 O1 3.385(4) no . .
C12 O3 3.223(4) no . 1_655
C13 F9 3.118(5) no . 4_554
C13 O6 3.469(4) no . .
C14 F2 3.396(4) no . 1_455
C14 F11 3.482(4) no . .
C14 O2 3.476(4) no . .
C14 C19 3.581(4) no . .
C16 O3 3.127(4) no . 2_645
C17 F2 3.365(4) no . 1_455
C17 O3 3.134(4) no . 2_645
C19 O6 3.216(4) no . .
C19 C14 3.581(4) no . .
C20 O5 3.244(3) no . .
C20 O6 3.260(4) no . .
C21 O4 3.339(4) no . 1_455
C21 O6 3.554(4) no . 1_455
C23 O2 3.576(4) no . .
C25 F16 3.414(4) no . .
C26 F14 3.344(4) no . 1_455
C26 O4 3.557(4) no . 1_455
C27 F11 3.462(4) no . 1_455
C28 F8 3.530(5) no . 3_665
C29 F3 3.563(4) no . 4_454
C29 F14 3.487(4) no . 1_455
C29 F16 3.568(4) no . .
C29 O4 3.297(4) no . 1_455
C29 O5 3.263(4) no . .
I1 H2 3.0608 no . .
I1 H5 3.1016 no . .
I1 H12A 2.6852 no . .
I1 H14A 2.5974 no . .
I2 H17 3.1013 no . .
I2 H20 3.0432 no . .
I2 H27A 2.6640 no . .
I2 H29B 3.0956 no . .
I2 H29C 3.1850 no . .
S1 H4 2.8765 no . .
S3 H19 2.8619 no . .
F3 H4 2.4656 no . .
F4 H4 2.6214 no . .
F11 H19 2.5504 no . .
F12 H19 2.4578 no . .
N1 H4 3.2406 no . .
N2 H19 3.2439 no . .
C1 H4 3.2460 no . .
C1 H14A 3.1972 no . .
C2 H5 3.2593 no . .
C3 H2 3.1426 no . .
C3 H5 3.2258 no . .
C5 H2 3.2502 no . .
C6 H2 2.8663 no . .
C6 H8 3.2246 no . .
C6 H10 3.2353 no . .
C6 H12A 2.6251 no . .
C6 H12B 3.1909 no . .
C6 H12C 3.1607 no . .
C6 H14A 2.6067 no . .
C6 H14B 3.1559 no . .
C6 H14C 3.1855 no . .
C7 H2 3.0655 no . .
C8 H10 3.2552 no . .
C8 H12A 3.3072 no . .
C8 H12B 2.7555 no . .
C8 H12C 2.7555 no . .
C8 H13A 3.3195 no . .
C8 H13B 2.7767 no . .
C8 H13C 2.7767 no . .
C10 H8 3.2550 no . .
C10 H13A 2.5593 no . .
C10 H13B 3.1405 no . .
C10 H13C 3.1511 no . .
C10 H14A 3.3032 no . .
C10 H14B 2.7577 no . .
C10 H14C 2.7575 no . .
C11 H2 3.5913 no . .
C12 H2 3.4796 no . .
C12 H8 2.6465 no . .
C13 H8 2.6711 no . .
C13 H10 2.6638 no . .
C14 H10 2.6557 no . .
C16 H19 3.2408 no . .
C16 H27A 3.0981 no . .
C17 H20 3.2591 no . .
C17 H27A 3.3908 no . .
C18 H17 3.1395 no . .
C18 H20 3.2239 no . .
C20 H17 3.2493 no . .
C20 H29B 3.5255 no . .
C21 H20 2.9243 no . .
C21 H23 3.2297 no . .
C21 H25 3.2271 no . .
C21 H27A 2.6340 no . .
C21 H27B 3.2004 no . .
C21 H27C 3.1768 no . .
C21 H29A 3.3398 no . .
C21 H29B 2.8213 no . .
C21 H29C 2.8213 no . .
C23 H25 3.2462 no . .
C23 H27A 3.3035 no . .
C23 H27B 2.7551 no . .
C23 H27C 2.7551 no . .
C23 H28A 2.5611 no . .
C23 H28B 3.1413 no . .
C23 H28C 3.1448 no . .
C25 H23 3.2451 no . .
C25 H28A 3.3172 no . .
C25 H28B 2.7739 no . .
C25 H28C 2.7740 no . .
C25 H29A 2.5425 no . .
C25 H29B 3.1405 no . .
C25 H29C 3.1265 no . .
C26 H20 3.1015 no . .
C27 H23 2.6420 no . .
C28 H23 2.6575 no . .
C28 H25 2.6671 no . .
C29 H20 3.3792 no . .
C29 H25 2.6442 no . .
H2 H12A 3.4007 no . .
H2 H12B 3.3286 no . .
H4 H5 2.3710 no . .
H5 H14A 3.4637 no . .
H8 H12A 3.5793 no . .
H8 H12B 2.6715 no . .
H8 H12C 2.7018 no . .
H8 H13B 2.7047 no . .
H8 H13C 2.7279 no . .
H10 H13A 2.3347 no . .
H10 H13B 3.3067 no . .
H10 H13C 3.3436 no . .
H10 H14A 3.5867 no . .
H10 H14B 2.7122 no . .
H10 H14C 2.6856 no . .
H17 H27A 3.2414 no . .
H19 H20 2.3764 no . .
H20 H29B 2.7468 no . .
H23 H27A 3.5742 no . .
H23 H27B 2.6697 no . .
H23 H27C 2.6976 no . .
H23 H28A 2.3312 no . .
H23 H28B 3.3210 no . .
H23 H28C 3.3171 no . .
H25 H28A 3.5970 no . .
H25 H28B 2.7207 no . .
H25 H28C 2.7036 no . .
H25 H29A 2.3088 no . .
H25 H29B 3.3140 no . .
H25 H29C 3.2990 no . .
S1 H29A 3.5688 no . 4_655
S2 H2 3.2287 no . 1_455
S2 H12B 3.3414 no . 1_455
S3 H14C 3.4772 no . .
S4 H13A 3.5662 no . .
S4 H19 3.3940 no . .
S4 H20 3.0361 no . .
S4 H29C 3.5326 no . 1_655
F1 H5 2.9229 no . 1_655
F1 H14A 2.7578 no . 1_655
F2 H14A 2.9920 no . 1_655
F2 H14B 3.2456 no . 1_655
F2 H14C 3.3950 no . 1_655
F2 H17 3.3327 no . 1_655
F2 H27B 3.2134 no . 1_655
F3 H25 3.1294 no . 4_655
F3 H29A 2.9343 no . 4_655
F3 H29C 3.4790 no . 4_655
F4 H4 3.2591 no . 3_866
F4 H29A 3.1580 no . 4_655
F4 H29C 3.1738 no . 2_755
F5 H5 3.3606 no . 1_655
F5 H25 3.1438 no . 4_655
F5 H29A 2.7140 no . 4_655
F6 H8 3.0421 no . 3_765
F6 H12C 2.9126 no . .
F6 H28A 2.9199 no . .
F7 H8 3.0118 no . 1_455
F7 H12B 2.6658 no . 1_455
F7 H23 3.4627 no . .
F7 H28A 3.2681 no . .
F7 H28A 3.1457 no . 3_665
F7 H28C 3.4237 no . 3_665
F8 H8 3.5400 no . 3_765
F8 H13B 3.2170 no . 3_765
F8 H13C 3.1440 no . 3_765
F8 H17 3.5431 no . 2_655
F8 H28A 3.3641 no . 3_665
F8 H28C 2.8436 no . 3_665
F9 H12C 3.4705 no . 2_745
F9 H13A 3.1765 no . 4_555
F9 H13B 2.4236 no . 4_555
F9 H13C 3.3097 no . 4_555
F9 H28B 3.2324 no . 4_555
F10 H5 3.5280 no . .
F10 H14C 3.2765 no . .
F11 H14C 2.6196 no . .
F11 H27A 2.9117 no . 1_655
F11 H27C 3.2742 no . 1_655
F12 H17 2.9566 no . 1_655
F12 H27A 3.3357 no . 1_655
F13 H4 3.4728 no . .
F13 H17 3.5299 no . 1_655
F14 H4 3.2971 no . 4_554
F14 H13A 3.0373 no . .
F14 H13C 3.5013 no . .
F14 H29C 2.9514 no . 1_655
F15 H4 2.5570 no . 4_554
F15 H5 3.3559 no . 2_745
F16 H13A 2.7902 no . .
F16 H25 2.8906 no . .
F16 H29A 3.0009 no . .
F16 H29B 3.5293 no . .
O1 H12A 2.8595 no . .
O1 H12C 3.3506 no . .
O2 H2 2.6697 no . 1_455
O2 H14A 3.3233 no . .
O2 H14B 3.0861 no . .
O2 H23 2.7297 no . .
O2 H27B 3.0801 no . .
O3 H2 2.8383 no . 1_455
O3 H12A 3.2291 no . 1_455
O3 H12B 2.4479 no . 1_455
O3 H17 2.8329 no . 2_655
O4 H29C 2.4727 no . 1_655
O5 H5 2.6902 no . 2_745
O5 H20 2.4765 no . .
O5 H29A 3.3580 no . .
O5 H29B 2.4498 no . .
O6 H10 2.7092 no . .
O6 H13A 2.6478 no . .
O6 H19 2.5978 no . .
O6 H20 2.6801 no . .
O6 H27A 3.5882 no . 1_655
O6 H27C 3.5125 no . 1_655
N1 H27B 2.9896 no . 1_655
N2 H12A 3.3420 no . 2_745
N2 H14C 3.3486 no . .
N2 H28C 3.4643 no . 4_555
C1 H29B 3.2553 no . 2_755
C2 H27B 3.3908 no . 1_655
C2 H27C 3.4575 no . 1_655
C3 H29C 3.5353 no . 2_755
C4 H29B 3.2966 no . 2_755
C4 H29C 3.4583 no . 2_755
C5 H29B 3.0278 no . 2_755
C9 H27C 3.2838 no . 1_655
C9 H28B 3.2553 no . .
C10 H27C 3.1353 no . 1_655
C11 H27C 3.4781 no . 1_655
C13 H28B 2.9589 no . .
C14 H27B 3.0373 no . .
C15 H12B 3.3448 no . 1_455
C16 H12A 3.3681 no . 2_745
C17 H12A 3.3260 no . 2_745
C17 H12B 3.4727 no . 2_745
C18 H12A 3.3436 no . 2_745
C18 H14C 2.7943 no . .
C19 H10 3.5214 no . .
C19 H12A 3.4001 no . 2_745
C19 H14C 2.7080 no . .
C20 H10 3.4413 no . .
C20 H12A 3.4146 no . 2_745
C20 H14B 3.5670 no . .
C20 H14C 3.1865 no . .
C22 H13C 3.5559 no . 1_455
C22 H14B 3.0207 no . .
C23 H10 3.4895 no . .
C23 H13C 3.0797 no . 1_455
C23 H14B 3.2266 no . .
C24 H10 3.4754 no . .
C24 H13C 3.3419 no . 1_455
C27 H14B 2.8789 no . .
C28 H13B 3.3028 no . .
C30 H4 3.4200 no . 4_554
C30 H13A 3.2355 no . .
C30 H29C 3.5056 no . 1_655
H2 S2 3.2287 no . 1_655
H2 O2 2.6697 no . 1_655
H2 O3 2.8383 no . 1_655
H2 H27B 3.2581 no . 1_655
H2 H27C 3.1684 no . 1_655
H4 F4 3.2591 no . 3_866
H4 F13 3.4728 no . .
H4 F14 3.2971 no . 4_555
H4 F15 2.5570 no . 4_555
H4 C30 3.4200 no . 4_555
H5 F1 2.9229 no . 1_455
H5 F5 3.3606 no . 1_455
H5 F10 3.5280 no . .
H5 F15 3.3559 no . 2_755
H5 O5 2.6902 no . 2_755
H5 H29B 3.2471 no . 2_755
H8 F6 3.0421 no . 3_765
H8 F7 3.0118 no . 1_655
H8 F8 3.5400 no . 3_765
H10 O6 2.7092 no . .
H10 C19 3.5214 no . .
H10 C20 3.4413 no . .
H10 C23 3.4895 no . .
H10 C24 3.4754 no . .
H10 H19 3.3148 no . .
H10 H20 3.1528 no . .
H10 H27C 3.3457 no . 1_655
H12A O1 2.8595 no . .
H12A O3 3.2291 no . 1_655
H12A N2 3.3420 no . 2_755
H12A C16 3.3681 no . 2_755
H12A C17 3.3260 no . 2_755
H12A C18 3.3436 no . 2_755
H12A C19 3.4001 no . 2_755
H12A C20 3.4146 no . 2_755
H12B S2 3.3414 no . 1_655
H12B F7 2.6658 no . 1_655
H12B O3 2.4479 no . 1_655
H12B C15 3.3448 no . 1_655
H12B C17 3.4727 no . 2_755
H12B H17 3.5187 no . 2_755
H12B H28A 3.5445 no . 3_765
H12B H28B 3.5991 no . 3_765
H12B H28C 3.3073 no . 3_765
H12C F6 2.9126 no . .
H12C F9 3.4705 no . 2_755
H12C O1 3.3506 no . .
H12C H13B 3.3734 no . 3_765
H12C H28A 3.5738 no . 3_765
H12C H28B 3.1490 no . 3_765
H12C H28C 3.5959 no . 3_765
H13A S4 3.5662 no . .
H13A F9 3.1765 no . 4_554
H13A F14 3.0373 no . .
H13A F16 2.7902 no . .
H13A O6 2.6478 no . .
H13A C30 3.2355 no . .
H13A H28B 3.0089 no . .
H13B F8 3.2170 no . 3_765
H13B F9 2.4236 no . 4_554
H13B C28 3.3028 no . .
H13B H12C 3.3734 no . 3_765
H13B H28B 2.3466 no . .
H13C F8 3.1440 no . 3_765
H13C F9 3.3097 no . 4_554
H13C F14 3.5013 no . .
H13C C22 3.5559 no . 1_655
H13C C23 3.0797 no . 1_655
H13C C24 3.3419 no . 1_655
H13C H23 3.1111 no . 1_655
H13C H27C 3.5581 no . 1_655
H13C H28C 3.5958 no . 1_655
H14A F1 2.7578 no . 1_455
H14A F2 2.9920 no . 1_455
H14A O2 3.3233 no . .
H14A H27B 3.2754 no . .
H14B F2 3.2456 no . 1_455
H14B O2 3.0861 no . .
H14B C20 3.5670 no . .
H14B C22 3.0207 no . .
H14B C23 3.2266 no . .
H14B C27 2.8789 no . .
H14B H23 3.1481 no . .
H14B H27A 3.3396 no . .
H14B H27B 2.1061 no . .
H14C S3 3.4772 no . .
H14C F2 3.3950 no . 1_455
H14C F10 3.2765 no . .
H14C F11 2.6196 no . .
H14C N2 3.3486 no . .
H14C C18 2.7943 no . .
H14C C19 2.7080 no . .
H14C C20 3.1865 no . .
H14C H19 2.9303 no . .
H14C H27B 3.5178 no . .
H17 F2 3.3327 no . 1_455
H17 F8 3.5431 no . 2_645
H17 F12 2.9566 no . 1_455
H17 F13 3.5299 no . 1_455
H17 O3 2.8329 no . 2_645
H17 H12B 3.5187 no . 2_745
H17 H28C 3.1922 no . 4_555
H19 S4 3.3940 no . .
H19 O6 2.5978 no . .
H19 H10 3.3148 no . .
H19 H14C 2.9303 no . .
H19 H27A 3.1675 no . 1_655
H19 H27C 3.5880 no . 1_655
H20 S4 3.0361 no . .
H20 O5 2.4765 no . .
H20 O6 2.6801 no . .
H20 H10 3.1528 no . .
H23 F7 3.4627 no . .
H23 O2 2.7297 no . .
H23 H13C 3.1111 no . 1_455
H23 H14B 3.1481 no . .
H25 F3 3.1294 no . 4_454
H25 F5 3.1438 no . 4_454
H25 F16 2.8906 no . .
H27A F11 2.9117 no . 1_455
H27A F12 3.3357 no . 1_455
H27A O6 3.5882 no . 1_455
H27A H14B 3.3396 no . .
H27A H19 3.1675 no . 1_455
H27B F2 3.2134 no . 1_455
H27B O2 3.0801 no . .
H27B N1 2.9896 no . 1_455
H27B C2 3.3908 no . 1_455
H27B C14 3.0373 no . .
H27B H2 3.2581 no . 1_455
H27B H14A 3.2754 no . .
H27B H14B 2.1061 no . .
H27B H14C 3.5178 no . .
H27C F11 3.2742 no . 1_455
H27C O6 3.5125 no . 1_455
H27C C2 3.4575 no . 1_455
H27C C9 3.2838 no . 1_455
H27C C10 3.1353 no . 1_455
H27C C11 3.4781 no . 1_455
H27C H2 3.1684 no . 1_455
H27C H10 3.3457 no . 1_455
H27C H13C 3.5581 no . 1_455
H27C H19 3.5880 no . 1_455
H28A F6 2.9199 no . .
H28A F7 3.2681 no . .
H28A F7 3.1457 no . 3_665
H28A F8 3.3641 no . 3_665
H28A H12B 3.5445 no . 3_765
H28A H12C 3.5738 no . 3_765
H28B F9 3.2324 no . 4_554
H28B C9 3.2553 no . .
H28B C13 2.9589 no . .
H28B H12B 3.5991 no . 3_765
H28B H12C 3.1490 no . 3_765
H28B H13A 3.0089 no . .
H28B H13B 2.3466 no . .
H28C F7 3.4237 no . 3_665
H28C F8 2.8436 no . 3_665
H28C N2 3.4643 no . 4_554
H28C H12B 3.3073 no . 3_765
H28C H12C 3.5959 no . 3_765
H28C H13C 3.5958 no . 1_455
H28C H17 3.1922 no . 4_554
H29A S1 3.5688 no . 4_454
H29A F3 2.9343 no . 4_454
H29A F4 3.1580 no . 4_454
H29A F5 2.7140 no . 4_454
H29A F16 3.0009 no . .
H29A O5 3.3580 no . .
H29B F16 3.5293 no . .
H29B O5 2.4498 no . .
H29B C1 3.2553 no . 2_745
H29B C4 3.2966 no . 2_745
H29B C5 3.0278 no . 2_745
H29B H5 3.2471 no . 2_745
H29C S4 3.5326 no . 1_455
H29C F3 3.4790 no . 4_454
H29C F4 3.1738 no . 2_745
H29C F14 2.9514 no . 1_455
H29C O4 2.4727 no . 1_455
H29C C3 3.5353 no . 2_745
H29C C4 3.4583 no . 2_745
H29C C30 3.5056 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
