# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1478326'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H53 F12 N5 O12 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1148.04
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.8305(17)
_cell_length_b                   9.1614(18)
_cell_length_c                   16.760(3)
_cell_angle_alpha                75.104(5)
_cell_angle_beta                 81.510(5)
_cell_angle_gamma                77.835(5)
_cell_volume                     1274.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.3390
_cell_measurement_theta_max      26.1087
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.118
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594

_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            40481
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             10005
_reflns_number_gt                9686
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0559
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         10005
_refine_ls_number_parameters     705
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+0.2636P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 4680 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(11)

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'
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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.22982(18) 1.10291(16) 0.25183(9) 0.0338(3) Uani d . . . 1 . .
F F2 0.33679(19) 1.12335(18) 0.12722(10) 0.0401(4) Uani d . . . 1 . .
F F3 0.16156(17) 0.98392(17) 0.17303(10) 0.0345(3) Uani d . . . 1 . .
F F4 0.87274(19) 0.78988(18) 0.12269(12) 0.0452(4) Uani d . . . 1 . .
F F5 0.8849(2) 0.5535(2) 0.17962(11) 0.0532(5) Uani d . . . 1 . .
F F6 0.7611(2) 0.6532(3) 0.07363(11) 0.0590(5) Uani d . . . 1 . .
F F7 0.74560(17) 0.13753(17) 0.08614(9) 0.0328(3) Uani d . . . 1 . .
F F8 0.80217(18) 0.05300(17) 0.21184(9) 0.0385(4) Uani d . . . 1 . .
F F9 0.87389(17) 0.25994(18) 0.13741(10) 0.0379(4) Uani d . . . 1 . .
F F10 0.22748(19) 0.55879(18) 0.04740(10) 0.0393(4) Uani d . . . 1 . .
F F11 0.41062(18) 0.68565(18) 0.03304(10) 0.0409(4) Uani d . . . 1 . .
F F12 0.21685(18) 0.71464(16) 0.12450(9) 0.0319(3) Uani d . . . 1 . .
O O1 0.71832(17) 0.26109(18) 0.65927(9) 0.0217(3) Uani d . . . 1 . .
O O2 0.99683(18) -0.02171(18) 0.83903(10) 0.0234(3) Uani d . . . 1 . .
O O3 1.15929(18) 0.15997(17) 0.90501(9) 0.0222(3) Uani d . . . 1 . .
O O4 0.96609(18) 0.45847(17) 0.86849(10) 0.0223(3) Uani d . . . 1 . .
O O5 0.70378(19) 0.67759(19) 0.80709(10) 0.0275(4) Uani d . . . 1 . .
O O6 0.4216(2) 0.54370(18) 0.80777(11) 0.0276(4) Uani d . . . 1 . .
O O7 0.1554(2) 0.6528(2) 0.64771(10) 0.0307(4) Uani d . . . 1 . .
O O8 0.17386(18) 0.85235(17) 0.45968(10) 0.0223(3) Uani d . . . 1 . .
O O9 0.43295(19) -0.12424(18) 0.59390(10) 0.0257(4) Uani d . . . 1 . .
O O10 0.59433(18) -0.04863(18) 0.40690(10) 0.0241(3) Uani d . . . 1 . .
N N1 0.6292(2) 0.2514(2) 0.79332(11) 0.0176(4) Uani d . . . 1 . .
N N2 0.4587(2) 0.3995(2) 0.59761(11) 0.0182(4) Uani d . . . 1 . .
H H2N 0.535(3) 0.354(3) 0.5645(17) 0.026(7) Uiso d . . . 1 . .
N N3 0.4809(2) 0.5823(2) 0.41269(11) 0.0180(4) Uani d . . . 1 . .
H H3N 0.543(3) 0.506(4) 0.4212(18) 0.028(8) Uiso d . . . 1 . .
N N4 0.1800(2) 0.1996(2) 0.55366(11) 0.0182(4) Uani d . . . 1 . .
H H4N 0.135(3) 0.288(4) 0.5302(18) 0.029(7) Uiso d . . . 1 . .
N N5 0.3329(2) 0.2884(2) 0.37060(11) 0.0179(4) Uani d . . . 1 . .
H H5N 0.256(4) 0.349(3) 0.3821(18) 0.031(8) Uiso d . . . 1 . .
C C1 0.4423(2) 0.3297(2) 0.68652(13) 0.0173(4) Uani d . . . 1 . .
H H1 0.3804 0.4062 0.7174 0.021 Uiso calc U . R 1 . .
C C2 0.3627(2) 0.1894(3) 0.70236(13) 0.0185(4) Uani d . . . 1 . .
H H2A 0.4118 0.1261 0.6624 0.022 Uiso calc U . R 1 . .
H H2B 0.3791 0.1259 0.7589 0.022 Uiso calc U . R 1 . .
C C3 0.1873(2) 0.2350(3) 0.69380(13) 0.0195(4) Uani d . . . 1 . .
H H3A 0.1301 0.217 0.7499 0.023 Uiso calc U . R 1 . .
H H3B 0.1628 0.3463 0.6681 0.023 Uiso calc U . R 1 . .
C C4 0.1300(3) 0.1474(3) 0.64200(13) 0.0191(4) Uani d . . . 1 . .
H H4A 0.1712 0.0363 0.6607 0.023 Uiso calc U . R 1 . .
H H4B 0.015 0.1624 0.6503 0.023 Uiso calc U . R 1 . .
C C5 0.6083(2) 0.2800(2) 0.71252(13) 0.0169(4) Uani d . . . 1 . .
C C6 0.7890(2) 0.2009(2) 0.81602(14) 0.0189(4) Uani d . . . 1 . .
H H6A 0.7955 0.2242 0.8698 0.023 Uiso calc U . R 1 . .
H H6B 0.8599 0.257 0.7735 0.023 Uiso calc U . R 1 . .
C C7 0.8388(3) 0.0286(3) 0.82277(15) 0.0231(5) Uani d . . . 1 . .
H H7A 0.7721 -0.0274 0.868 0.028 Uiso calc U . R 1 . .
H H7B 0.8244 0.0048 0.7703 0.028 Uiso calc U . R 1 . .
C C8 1.0222(3) -0.0548(3) 0.92417(14) 0.0248(5) Uani d . . . 1 . .
H H8A 1.0323 -0.1666 0.9483 0.03 Uiso calc U . R 1 . .
H H8B 0.9327 -0.0014 0.9551 0.03 Uiso calc U . R 1 . .
C C9 1.1692(3) -0.0016(3) 0.93127(15) 0.0255(5) Uani d . . . 1 . .
H H9A 1.1931 -0.0353 0.9898 0.031 Uiso calc U . R 1 . .
H H9B 1.2564 -0.0516 0.8975 0.031 Uiso calc U . R 1 . .
C C10 1.0751(3) 0.2376(3) 0.96587(14) 0.0228(5) Uani d . . . 1 . .
H H10A 1.1285 0.2038 1.0172 0.027 Uiso calc U . R 1 . .
H H10B 0.9691 0.2127 0.9795 0.027 Uiso calc U . R 1 . .
C C11 1.0652(3) 0.4069(3) 0.93264(14) 0.0234(5) Uani d . . . 1 . .
H H11A 1.0241 0.4608 0.9776 0.028 Uiso calc U . R 1 . .
H H11B 1.1702 0.4299 0.9111 0.028 Uiso calc U . R 1 . .
C C12 0.9700(3) 0.6144(3) 0.82866(15) 0.0238(5) Uani d . . . 1 . .
H H12A 1.076 0.6251 0.8018 0.029 Uiso calc U . R 1 . .
H H12B 0.9427 0.6783 0.87 0.029 Uiso calc U . R 1 . .
C C13 0.8558(3) 0.6667(3) 0.76491(15) 0.0251(5) Uani d . . . 1 . .
H H13A 0.8707 0.768 0.7291 0.03 Uiso calc U . R 1 . .
H H13B 0.8713 0.5924 0.7295 0.03 Uiso calc U . R 1 . .
C C14 0.5864(3) 0.7359(3) 0.75209(16) 0.0314(6) Uani d . . . 1 . .
H H14A 0.6127 0.6883 0.7039 0.038 Uiso calc U . R 1 . .
H H14B 0.5789 0.8484 0.7314 0.038 Uiso calc U . R 1 . .
C C15 0.4336(3) 0.7003(3) 0.79747(16) 0.0287(5) Uani d . . . 1 . .
H H15A 0.4219 0.7239 0.8527 0.034 Uiso calc U . R 1 . .
H H15B 0.3477 0.767 0.7663 0.034 Uiso calc U . R 1 . .
C C16 0.4937(3) 0.4378(3) 0.87553(14) 0.0237(5) Uani d . . . 1 . .
H H16A 0.4296 0.4455 0.9285 0.028 Uiso calc U . R 1 . .
H H16B 0.598 0.459 0.8783 0.028 Uiso calc U . R 1 . .
C C17 0.5073(3) 0.2796(3) 0.86006(13) 0.0211(5) Uani d . . . 1 . .
H H17A 0.5312 0.2012 0.9117 0.025 Uiso calc U . R 1 . .
H H17B 0.4063 0.2693 0.8452 0.025 Uiso calc U . R 1 . .
C C18 0.3743(2) 0.5288(2) 0.56037(13) 0.0172(4) Uani d . . . 1 . .
C C19 0.3803(2) 0.6141(2) 0.47755(13) 0.0160(4) Uani d . . . 1 . .
C C20 0.2394(3) 0.6408(3) 0.58488(14) 0.0202(4) Uani d . . . 1 . .
C C21 0.2487(2) 0.7317(2) 0.49639(14) 0.0187(4) Uani d . . . 1 . .
C C22 0.4945(2) 0.6714(2) 0.33187(13) 0.0176(4) Uani d . . . 1 . .
C C23 0.6238(3) 0.6287(2) 0.27848(14) 0.0181(4) Uani d . . . 1 . .
H H23 0.6973 0.5385 0.297 0.022 Uiso calc U . R 1 . .
C C24 0.3852(3) 0.8020(2) 0.30374(13) 0.0185(4) Uani d . . . 1 . .
H H24 0.2966 0.8324 0.3394 0.022 Uiso calc U . R 1 . .
C C25 0.4077(3) 0.8872(2) 0.22278(14) 0.0198(4) Uani d . . . 1 . .
C C26 0.6451(3) 0.7170(3) 0.19900(14) 0.0208(4) Uani d . . . 1 . .
C C27 0.5369(3) 0.8479(3) 0.16959(14) 0.0220(5) Uani d . . . 1 . .
H H27 0.5514 0.9083 0.1147 0.026 Uiso calc U . R 1 . .
C C28 0.2850(3) 1.0237(3) 0.19357(15) 0.0242(5) Uani d . . . 1 . .
C C29 0.7894(3) 0.6786(3) 0.14354(15) 0.0258(5) Uani d . . . 1 . .
C C30 0.3001(2) 0.1277(2) 0.51317(13) 0.0163(4) Uani d . . . 1 . .
C C31 0.3718(2) 0.1625(2) 0.43163(14) 0.0166(4) Uani d . . . 1 . .
C C32 0.4101(3) -0.0194(2) 0.53356(14) 0.0188(4) Uani d . . . 1 . .
C C33 0.4848(2) 0.0181(2) 0.44565(13) 0.0181(4) Uani d . . . 1 . .
C C34 0.4047(2) 0.3227(2) 0.28991(13) 0.0175(4) Uani d . . . 1 . .
C C35 0.5443(3) 0.2355(3) 0.26485(14) 0.0196(4) Uani d . . . 1 . .
H H35 0.5954 0.1505 0.3032 0.024 Uiso calc U . R 1 . .
C C36 0.3313(3) 0.4474(2) 0.23308(14) 0.0185(4) Uani d . . . 1 . .
H H36 0.2362 0.5075 0.25 0.022 Uiso calc U . R 1 . .
C C37 0.6077(3) 0.2745(3) 0.18324(14) 0.0217(5) Uani d . . . 1 . .
C C38 0.3976(3) 0.4833(2) 0.15185(14) 0.0193(4) Uani d . . . 1 . .
C C39 0.5362(3) 0.3980(3) 0.12545(14) 0.0216(5) Uani d . . . 1 . .
H H39 0.5809 0.4231 0.0696 0.026 Uiso calc U . R 1 . .
C C40 0.7571(3) 0.1811(3) 0.15551(15) 0.0257(5) Uani d . . . 1 . .
C C41 0.3135(3) 0.6112(3) 0.08948(14) 0.0237(5) Uani d . . . 1 . .
S S1A 0.83065(5) 0.21580(5) 0.48122(3) 0.01686(11) Uani d . . . 1 . .
O O1A 0.66330(17) 0.28621(17) 0.46557(10) 0.0197(3) Uani d . . . 1 . .
C C1A 0.8280(3) 0.0246(2) 0.54174(15) 0.0216(5) Uani d . . . 1 . .
H H1A1 0.7753 0.0282 0.5971 0.032 Uiso calc U . R 1 . .
H H1A2 0.935 -0.0313 0.5467 0.032 Uiso calc U . R 1 . .
H H1A3 0.7721 -0.0279 0.5146 0.032 Uiso calc U . R 1 . .
C C2A 0.9206(3) 0.1686(3) 0.38602(15) 0.0250(5) Uani d . . . 1 . .
H H2A1 0.8569 0.1098 0.3679 0.037 Uiso calc U . R 1 . .
H H2A2 1.0245 0.1069 0.3945 0.037 Uiso calc U . R 1 . .
H H2A3 0.9296 0.2632 0.3435 0.037 Uiso calc U . R 1 . .
S S1B 0.91809(6) 0.56643(5) 0.41921(3) 0.01832(11) Uani d . . . 1 . .
O O1B 1.08399(18) 0.48853(17) 0.43455(10) 0.0214(3) Uani d . . . 1 . .
C C1B 0.9304(3) 0.7543(2) 0.35686(15) 0.0233(5) Uani d . . . 1 . .
H H1B1 0.9901 0.8043 0.3833 0.035 Uiso calc U . R 1 . .
H H1B2 0.8253 0.815 0.3512 0.035 Uiso calc U . R 1 . .
H H1B3 0.9824 0.7466 0.3019 0.035 Uiso calc U . R 1 . .
C C2B 0.8305(3) 0.6150(3) 0.51387(15) 0.0252(5) Uani d . . . 1 . .
H H2B1 0.8141 0.5214 0.5556 0.038 Uiso calc U . R 1 . .
H H2B2 0.7302 0.6838 0.5046 0.038 Uiso calc U . R 1 . .
H H2B3 0.8991 0.6668 0.5336 0.038 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C28 . 1.339(3) ?
F2 C28 . 1.335(3) ?
F3 C28 . 1.335(3) ?
F4 C29 . 1.327(3) ?
F5 C29 . 1.333(3) ?
F6 C29 . 1.320(3) ?
F7 C40 . 1.346(3) ?
F8 C40 . 1.331(3) ?
F9 C40 . 1.336(3) ?
F10 C41 . 1.338(3) ?
F11 C41 . 1.331(3) ?
F12 C41 . 1.330(3) ?
O1 C5 . 1.234(3) ?
O2 C7 . 1.418(3) ?
O2 C8 . 1.422(3) ?
O3 C9 . 1.419(3) ?
O3 C10 . 1.423(3) ?
O4 C11 . 1.409(3) ?
O4 C12 . 1.418(3) ?
O5 C14 . 1.416(3) ?
O5 C13 . 1.418(3) ?
O6 C16 . 1.422(3) ?
O6 C15 . 1.425(3) ?
O7 C20 . 1.210(3) ?
O8 C21 . 1.225(3) ?
O9 C32 . 1.211(3) ?
O10 C33 . 1.225(3) ?
N1 C5 . 1.344(3) ?
N1 C6 . 1.464(3) ?
N1 C17 . 1.467(3) ?
N2 C18 . 1.316(3) ?
N2 C1 . 1.461(3) ?
N2 H2N . 0.91(3) ?
N3 C19 . 1.351(3) ?
N3 C22 . 1.393(3) ?
N3 H3N . 0.78(3) ?
N4 C30 . 1.319(3) ?
N4 C4 . 1.465(3) ?
N4 H4N . 0.85(3) ?
N5 C31 . 1.351(3) ?
N5 C34 . 1.393(3) ?
N5 H5N . 0.81(3) ?
C1 C5 . 1.534(3) ?
C1 C2 . 1.539(3) ?
C1 H1 . 1.0 ?
C2 C3 . 1.535(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.521(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C6 C7 . 1.526(3) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.509(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.495(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.496(3) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.504(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.514(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.407(3) ?
C18 C20 . 1.483(3) ?
C19 C21 . 1.466(3) ?
C20 C21 . 1.502(3) ?
C22 C24 . 1.394(3) ?
C22 C23 . 1.395(3) ?
C23 C26 . 1.378(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.390(3) ?
C24 H24 . 0.95 ?
C25 C27 . 1.385(3) ?
C25 C28 . 1.499(3) ?
C26 C27 . 1.395(3) ?
C26 C29 . 1.498(3) ?
C27 H27 . 0.95 ?
C30 C31 . 1.406(3) ?
C30 C32 . 1.478(3) ?
C31 C33 . 1.468(3) ?
C32 C33 . 1.508(3) ?
C34 C35 . 1.392(3) ?
C34 C36 . 1.394(3) ?
C35 C37 . 1.385(3) ?
C35 H35 . 0.95 ?
C36 C38 . 1.386(3) ?
C36 H36 . 0.95 ?
C37 C39 . 1.390(3) ?
C37 C40 . 1.496(3) ?
C38 C39 . 1.386(3) ?
C38 C41 . 1.500(3) ?
C39 H39 . 0.95 ?
S1A O1A . 1.5147(16) ?
S1A C1A . 1.787(2) ?
S1A C2A . 1.789(2) ?
C1A H1A1 . 0.98 ?
C1A H1A2 . 0.98 ?
C1A H1A3 . 0.98 ?
C2A H2A1 . 0.98 ?
C2A H2A2 . 0.98 ?
C2A H2A3 . 0.98 ?
S1B O1B . 1.5159(16) ?
S1B C2B . 1.780(2) ?
S1B C1B . 1.785(2) ?
C1B H1B1 . 0.98 ?
C1B H1B2 . 0.98 ?
C1B H1B3 . 0.98 ?
C2B H2B1 . 0.98 ?
C2B H2B2 . 0.98 ?
C2B H2B3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O2 C8 . . 114.72(18) ?
C9 O3 C10 . . 112.30(17) ?
C11 O4 C12 . . 110.75(17) ?
C14 O5 C13 . . 112.48(19) ?
C16 O6 C15 . . 115.94(18) ?
C5 N1 C6 . . 117.43(17) ?
C5 N1 C17 . . 125.59(18) ?
C6 N1 C17 . . 116.74(17) ?
C18 N2 C1 . . 125.25(19) ?
C18 N2 H2N . . 115.8(17) ?
C1 N2 H2N . . 118.9(17) ?
C19 N3 C22 . . 128.16(19) ?
C19 N3 H3N . . 117.(2) ?
C22 N3 H3N . . 115.(2) ?
C30 N4 C4 . . 124.5(2) ?
C30 N4 H4N . . 119.5(19) ?
C4 N4 H4N . . 115.4(19) ?
C31 N5 C34 . . 127.58(19) ?
C31 N5 H5N . . 116.(2) ?
C34 N5 H5N . . 117.(2) ?
N2 C1 C5 . . 105.85(17) ?
N2 C1 C2 . . 109.68(17) ?
C5 C1 C2 . . 110.38(17) ?
N2 C1 H1 . . 110.3 ?
C5 C1 H1 . . 110.3 ?
C2 C1 H1 . . 110.3 ?
C3 C2 C1 . . 112.42(18) ?
C3 C2 H2A . . 109.1 ?
C1 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 113.61(18) ?
C4 C3 H3A . . 108.8 ?
C2 C3 H3A . . 108.8 ?
C4 C3 H3B . . 108.8 ?
C2 C3 H3B . . 108.8 ?
H3A C3 H3B . . 107.7 ?
N4 C4 C3 . . 111.16(18) ?
N4 C4 H4A . . 109.4 ?
C3 C4 H4A . . 109.4 ?
N4 C4 H4B . . 109.4 ?
C3 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
O1 C5 N1 . . 121.82(19) ?
O1 C5 C1 . . 119.15(19) ?
N1 C5 C1 . . 118.96(18) ?
N1 C6 C7 . . 109.96(17) ?
N1 C6 H6A . . 109.7 ?
C7 C6 H6A . . 109.7 ?
N1 C6 H6B . . 109.7 ?
C7 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
O2 C7 C6 . . 111.18(18) ?
O2 C7 H7A . . 109.4 ?
C6 C7 H7A . . 109.4 ?
O2 C7 H7B . . 109.4 ?
C6 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
O2 C8 C9 . . 109.04(19) ?
O2 C8 H8A . . 109.9 ?
C9 C8 H8A . . 109.9 ?
O2 C8 H8B . . 109.9 ?
C9 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
O3 C9 C8 . . 113.55(18) ?
O3 C9 H9A . . 108.9 ?
C8 C9 H9A . . 108.9 ?
O3 C9 H9B . . 108.9 ?
C8 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
O3 C10 C11 . . 109.10(18) ?
O3 C10 H10A . . 109.9 ?
C11 C10 H10A . . 109.9 ?
O3 C10 H10B . . 109.9 ?
C11 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
O4 C11 C10 . . 109.50(18) ?
O4 C11 H11A . . 109.8 ?
C10 C11 H11A . . 109.8 ?
O4 C11 H11B . . 109.8 ?
C10 C11 H11B . . 109.8 ?
H11A C11 H11B . . 108.2 ?
O4 C12 C13 . . 108.77(19) ?
O4 C12 H12A . . 109.9 ?
C13 C12 H12A . . 109.9 ?
O4 C12 H12B . . 109.9 ?
C13 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
O5 C13 C12 . . 107.99(19) ?
O5 C13 H13A . . 110.1 ?
C12 C13 H13A . . 110.1 ?
O5 C13 H13B . . 110.1 ?
C12 C13 H13B . . 110.1 ?
H13A C13 H13B . . 108.4 ?
O5 C14 C15 . . 108.9(2) ?
O5 C14 H14A . . 109.9 ?
C15 C14 H14A . . 109.9 ?
O5 C14 H14B . . 109.9 ?
C15 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
O6 C15 C14 . . 112.4(2) ?
O6 C15 H15A . . 109.1 ?
C14 C15 H15A . . 109.1 ?
O6 C15 H15B . . 109.1 ?
C14 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.9 ?
O6 C16 C17 . . 106.36(18) ?
O6 C16 H16A . . 110.5 ?
C17 C16 H16A . . 110.5 ?
O6 C16 H16B . . 110.5 ?
C17 C16 H16B . . 110.5 ?
H16A C16 H16B . . 108.6 ?
N1 C17 C16 . . 111.99(19) ?
N1 C17 H17A . . 109.2 ?
C16 C17 H17A . . 109.2 ?
N1 C17 H17B . . 109.2 ?
C16 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
N2 C18 C19 . . 132.2(2) ?
N2 C18 C20 . . 136.4(2) ?
C19 C18 C20 . . 91.42(17) ?
N3 C19 C18 . . 127.9(2) ?
N3 C19 C21 . . 139.8(2) ?
C18 C19 C21 . . 92.30(18) ?
O7 C20 C18 . . 136.4(2) ?
O7 C20 C21 . . 135.7(2) ?
C18 C20 C21 . . 87.91(17) ?
O8 C21 C19 . . 138.2(2) ?
O8 C21 C20 . . 133.5(2) ?
C19 C21 C20 . . 88.36(17) ?
N3 C22 C24 . . 122.2(2) ?
N3 C22 C23 . . 118.2(2) ?
C24 C22 C23 . . 119.6(2) ?
C26 C23 C22 . . 120.2(2) ?
C26 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C25 C24 C22 . . 119.1(2) ?
C25 C24 H24 . . 120.5 ?
C22 C24 H24 . . 120.5 ?
C27 C25 C24 . . 122.0(2) ?
C27 C25 C28 . . 120.3(2) ?
C24 C25 C28 . . 117.7(2) ?
C23 C26 C27 . . 121.1(2) ?
C23 C26 C29 . . 120.5(2) ?
C27 C26 C29 . . 118.4(2) ?
C25 C27 C26 . . 118.0(2) ?
C25 C27 H27 . . 121.0 ?
C26 C27 H27 . . 121.0 ?
F3 C28 F2 . . 106.76(19) ?
F3 C28 F1 . . 105.82(19) ?
F2 C28 F1 . . 106.33(19) ?
F3 C28 C25 . . 112.27(19) ?
F2 C28 C25 . . 112.8(2) ?
F1 C28 C25 . . 112.39(19) ?
F6 C29 F4 . . 106.7(2) ?
F6 C29 F5 . . 106.3(2) ?
F4 C29 F5 . . 105.5(2) ?
F6 C29 C26 . . 113.3(2) ?
F4 C29 C26 . . 112.0(2) ?
F5 C29 C26 . . 112.5(2) ?
N4 C30 C31 . . 133.2(2) ?
N4 C30 C32 . . 135.1(2) ?
C31 C30 C32 . . 91.63(18) ?
N5 C31 C30 . . 127.8(2) ?
N5 C31 C33 . . 139.9(2) ?
C30 C31 C33 . . 92.35(18) ?
O9 C32 C30 . . 136.7(2) ?
O9 C32 C33 . . 135.3(2) ?
C30 C32 C33 . . 87.94(16) ?
O10 C33 C31 . . 138.4(2) ?
O10 C33 C32 . . 133.5(2) ?
C31 C33 C32 . . 88.08(17) ?
C35 C34 N5 . . 122.1(2) ?
C35 C34 C36 . . 119.9(2) ?
N5 C34 C36 . . 118.00(19) ?
C37 C35 C34 . . 119.1(2) ?
C37 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
C38 C36 C34 . . 119.7(2) ?
C38 C36 H36 . . 120.2 ?
C34 C36 H36 . . 120.2 ?
C35 C37 C39 . . 122.1(2) ?
C35 C37 C40 . . 119.5(2) ?
C39 C37 C40 . . 118.4(2) ?
C39 C38 C36 . . 121.5(2) ?
C39 C38 C41 . . 118.8(2) ?
C36 C38 C41 . . 119.6(2) ?
C38 C39 C37 . . 117.9(2) ?
C38 C39 H39 . . 121.1 ?
C37 C39 H39 . . 121.1 ?
F8 C40 F9 . . 107.2(2) ?
F8 C40 F7 . . 106.41(19) ?
F9 C40 F7 . . 106.13(18) ?
F8 C40 C37 . . 113.13(19) ?
F9 C40 C37 . . 112.00(19) ?
F7 C40 C37 . . 111.5(2) ?
F12 C41 F11 . . 107.30(19) ?
F12 C41 F10 . . 106.57(19) ?
F11 C41 F10 . . 106.24(19) ?
F12 C41 C38 . . 112.43(18) ?
F11 C41 C38 . . 112.35(19) ?
F10 C41 C38 . . 111.55(19) ?
O1A S1A C1A . . 106.14(10) ?
O1A S1A C2A . . 105.18(10) ?
C1A S1A C2A . . 97.92(11) ?
S1A C1A H1A1 . . 109.5 ?
S1A C1A H1A2 . . 109.5 ?
H1A1 C1A H1A2 . . 109.5 ?
S1A C1A H1A3 . . 109.5 ?
H1A1 C1A H1A3 . . 109.5 ?
H1A2 C1A H1A3 . . 109.5 ?
S1A C2A H2A1 . . 109.5 ?
S1A C2A H2A2 . . 109.5 ?
H2A1 C2A H2A2 . . 109.5 ?
S1A C2A H2A3 . . 109.5 ?
H2A1 C2A H2A3 . . 109.5 ?
H2A2 C2A H2A3 . . 109.5 ?
O1B S1B C2B . . 105.84(11) ?
O1B S1B C1B . . 105.86(10) ?
C2B S1B C1B . . 99.39(12) ?
S1B C1B H1B1 . . 109.5 ?
S1B C1B H1B2 . . 109.5 ?
H1B1 C1B H1B2 . . 109.5 ?
S1B C1B H1B3 . . 109.5 ?
H1B1 C1B H1B3 . . 109.5 ?
H1B2 C1B H1B3 . . 109.5 ?
S1B C2B H2B1 . . 109.5 ?
S1B C2B H2B2 . . 109.5 ?
H2B1 C2B H2B2 . . 109.5 ?
S1B C2B H2B3 . . 109.5 ?
H2B1 C2B H2B3 . . 109.5 ?
H2B2 C2B H2B3 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C18 N2 C1 C5 . . . . -135.2(2) ?
C18 N2 C1 C2 . . . . 105.7(2) ?
N2 C1 C2 C3 . . . . -75.1(2) ?
C5 C1 C2 C3 . . . . 168.69(17) ?
C1 C2 C3 C4 . . . . 133.25(19) ?
C30 N4 C4 C3 . . . . 99.9(2) ?
C2 C3 C4 N4 . . . . -73.0(2) ?
C6 N1 C5 O1 . . . . 1.7(3) ?
C17 N1 C5 O1 . . . . 175.9(2) ?
C6 N1 C5 C1 . . . . 178.66(18) ?
C17 N1 C5 C1 . . . . -7.2(3) ?
N2 C1 C5 O1 . . . . -21.3(3) ?
C2 C1 C5 O1 . . . . 97.4(2) ?
N2 C1 C5 N1 . . . . 161.74(18) ?
C2 C1 C5 N1 . . . . -79.6(2) ?
C5 N1 C6 C7 . . . . -82.4(2) ?
C17 N1 C6 C7 . . . . 102.9(2) ?
C8 O2 C7 C6 . . . . 84.3(2) ?
N1 C6 C7 O2 . . . . 175.93(18) ?
C7 O2 C8 C9 . . . . -141.65(19) ?
C10 O3 C9 C8 . . . . 78.2(2) ?
O2 C8 C9 O3 . . . . 65.0(2) ?
C9 O3 C10 C11 . . . . -178.11(18) ?
C12 O4 C11 C10 . . . . -172.53(18) ?
O3 C10 C11 O4 . . . . 69.7(2) ?
C11 O4 C12 C13 . . . . -176.42(18) ?
C14 O5 C13 C12 . . . . 176.2(2) ?
O4 C12 C13 O5 . . . . 70.6(2) ?
C13 O5 C14 C15 . . . . 163.23(19) ?
C16 O6 C15 C14 . . . . 82.2(3) ?
O5 C14 C15 O6 . . . . -76.5(3) ?
C15 O6 C16 C17 . . . . -164.08(19) ?
C5 N1 C17 C16 . . . . -91.5(2) ?
C6 N1 C17 C16 . . . . 82.7(2) ?
O6 C16 C17 N1 . . . . 73.4(2) ?
C1 N2 C18 C19 . . . . 176.4(2) ?
C1 N2 C18 C20 . . . . -4.3(4) ?
C22 N3 C19 C18 . . . . -175.1(2) ?
C22 N3 C19 C21 . . . . 3.5(4) ?
N2 C18 C19 N3 . . . . -0.6(4) ?
C20 C18 C19 N3 . . . . 179.8(2) ?
N2 C18 C19 C21 . . . . -179.7(2) ?
C20 C18 C19 C21 . . . . 0.72(18) ?
N2 C18 C20 O7 . . . . -2.0(5) ?
C19 C18 C20 O7 . . . . 177.5(3) ?
N2 C18 C20 C21 . . . . 179.8(3) ?
C19 C18 C20 C21 . . . . -0.70(17) ?
N3 C19 C21 O8 . . . . 0.4(5) ?
C18 C19 C21 O8 . . . . 179.4(3) ?
N3 C19 C21 C20 . . . . -179.6(3) ?
C18 C19 C21 C20 . . . . -0.71(17) ?
O7 C20 C21 O8 . . . . 2.3(5) ?
C18 C20 C21 O8 . . . . -179.4(3) ?
O7 C20 C21 C19 . . . . -177.6(3) ?
C18 C20 C21 C19 . . . . 0.67(16) ?
C19 N3 C22 C24 . . . . -9.6(3) ?
C19 N3 C22 C23 . . . . 169.2(2) ?
N3 C22 C23 C26 . . . . -177.4(2) ?
C24 C22 C23 C26 . . . . 1.4(3) ?
N3 C22 C24 C25 . . . . 178.77(19) ?
C23 C22 C24 C25 . . . . 0.0(3) ?
C22 C24 C25 C27 . . . . -1.2(3) ?
C22 C24 C25 C28 . . . . 177.82(19) ?
C22 C23 C26 C27 . . . . -1.6(3) ?
C22 C23 C26 C29 . . . . 175.4(2) ?
C24 C25 C27 C26 . . . . 1.1(3) ?
C28 C25 C27 C26 . . . . -177.9(2) ?
C23 C26 C27 C25 . . . . 0.3(3) ?
C29 C26 C27 C25 . . . . -176.7(2) ?
C27 C25 C28 F3 . . . . 100.0(3) ?
C24 C25 C28 F3 . . . . -79.1(3) ?
C27 C25 C28 F2 . . . . -20.7(3) ?
C24 C25 C28 F2 . . . . 160.3(2) ?
C27 C25 C28 F1 . . . . -140.9(2) ?
C24 C25 C28 F1 . . . . 40.1(3) ?
C23 C26 C29 F6 . . . . 121.9(3) ?
C27 C26 C29 F6 . . . . -61.1(3) ?
C23 C26 C29 F4 . . . . -117.3(2) ?
C27 C26 C29 F4 . . . . 59.7(3) ?
C23 C26 C29 F5 . . . . 1.3(3) ?
C27 C26 C29 F5 . . . . 178.3(2) ?
C4 N4 C30 C31 . . . . -175.5(2) ?
C4 N4 C30 C32 . . . . 5.7(4) ?
C34 N5 C31 C30 . . . . 179.8(2) ?
C34 N5 C31 C33 . . . . -1.5(4) ?
N4 C30 C31 N5 . . . . 0.7(4) ?
C32 C30 C31 N5 . . . . 179.9(2) ?
N4 C30 C31 C33 . . . . -178.5(2) ?
C32 C30 C31 C33 . . . . 0.69(17) ?
N4 C30 C32 O9 . . . . -2.2(5) ?
C31 C30 C32 O9 . . . . 178.6(3) ?
N4 C30 C32 C33 . . . . 178.5(2) ?
C31 C30 C32 C33 . . . . -0.67(17) ?
N5 C31 C33 O10 . . . . 1.0(5) ?
C30 C31 C33 O10 . . . . 180.0(3) ?
N5 C31 C33 C32 . . . . -179.7(3) ?
C30 C31 C33 C32 . . . . -0.68(17) ?
O9 C32 C33 O10 . . . . 0.7(4) ?
C30 C32 C33 O10 . . . . -179.9(3) ?
O9 C32 C33 C31 . . . . -178.7(3) ?
C30 C32 C33 C31 . . . . 0.65(16) ?
C31 N5 C34 C35 . . . . -8.8(3) ?
C31 N5 C34 C36 . . . . 170.3(2) ?
N5 C34 C35 C37 . . . . 178.8(2) ?
C36 C34 C35 C37 . . . . -0.2(3) ?
C35 C34 C36 C38 . . . . 0.3(3) ?
N5 C34 C36 C38 . . . . -178.80(19) ?
C34 C35 C37 C39 . . . . -0.1(3) ?
C34 C35 C37 C40 . . . . -179.6(2) ?
C34 C36 C38 C39 . . . . -0.1(3) ?
C34 C36 C38 C41 . . . . 176.1(2) ?
C36 C38 C39 C37 . . . . -0.2(3) ?
C41 C38 C39 C37 . . . . -176.4(2) ?
C35 C37 C39 C38 . . . . 0.3(3) ?
C40 C37 C39 C38 . . . . 179.8(2) ?
C35 C37 C40 F8 . . . . 9.4(3) ?
C39 C37 C40 F8 . . . . -170.2(2) ?
C35 C37 C40 F9 . . . . -111.9(2) ?
C39 C37 C40 F9 . . . . 68.6(3) ?
C35 C37 C40 F7 . . . . 129.3(2) ?
C39 C37 C40 F7 . . . . -50.2(3) ?
C39 C38 C41 F12 . . . . -158.2(2) ?
C36 C38 C41 F12 . . . . 25.5(3) ?
C39 C38 C41 F11 . . . . -37.0(3) ?
C36 C38 C41 F11 . . . . 146.7(2) ?
C39 C38 C41 F10 . . . . 82.2(3) ?
C36 C38 C41 F10 . . . . -94.2(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N O1A . 0.91(3) 2.02(3) 2.907(2) 163.(2) ?
N3 H3N O1A . 0.78(3) 2.08(3) 2.843(2) 166.(3) ?
N4 H4N O1B 1_455 0.85(3) 2.12(3) 2.924(3) 158.(3) ?
N5 H5N O1B 1_455 0.81(3) 2.02(3) 2.821(2) 168.(3) ?

