# Electronic Supplementary Material (ESI) for Soft Matter
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Soft Matter'
_journal_coden_cambridge         0777
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Schmitzer, Andreea R.'
_publ_contact_author_email       ar.schmitzer@umontreal.ca
_publ_author_name                'Andreea R. Schmitzer'

data_nadim2
_database_code_depnum_ccdc_archive 'CCDC 884299'
#TrackingRef '- Compound_2a_Cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 N4, 2(C F3 O3 S)'
_chemical_formula_sum            'C38 H60 F6 N4 O6 S2'
_chemical_formula_weight         847.02
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4599(2)
_cell_length_b                   8.5465(2)
_cell_length_c                   16.5655(4)
_cell_angle_alpha                81.9423(11)
_cell_angle_beta                 76.9685(11)
_cell_angle_gamma                72.9996(10)
_cell_volume                     1112.34(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9350
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      72.00

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program APEX2 and
a Nonius FR591 rotating anode equiped with a Montel 200 optics
The crystal-to-detector distance was 5.0 cm, and the data collection
was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total). One complete sphere of data was collected, to
better than 0.80\%A resolution.
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            29749
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         72.55
_reflns_number_total             4288
_reflns_number_gt                4056
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.3320P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0125(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.69253(15) 0.88405(14) 0.11950(7) 0.0292(3) Uani 1 1 d . . .
C2 C 0.58373(18) 0.83197(16) 0.09124(8) 0.0284(3) Uani 1 1 d . . .
H2 H 0.4779 0.8976 0.0801 0.034 Uiso 1 1 calc R . .
N3 N 0.64764(14) 0.67154(13) 0.08100(7) 0.0266(2) Uani 1 1 d . . .
C4 C 0.80379(18) 0.61997(17) 0.10387(9) 0.0304(3) Uani 1 1 d . . .
H4 H 0.8773 0.5120 0.1028 0.036 Uiso 1 1 calc R . .
C5 C 0.83157(18) 0.75320(17) 0.12814(9) 0.0322(3) Uani 1 1 d . . .
H5 H 0.9282 0.7561 0.1474 0.039 Uiso 1 1 calc R . .
C6 C 0.57202(17) 0.58121(15) 0.04094(8) 0.0258(3) Uani 1 1 d . . .
C7 C 0.39768(17) 0.62093(16) 0.05190(8) 0.0284(3) Uani 1 1 d . . .
H7 H 0.3291 0.7034 0.0874 0.034 Uiso 1 1 calc R . .
C8 C 0.67543(17) 0.46107(16) -0.01042(9) 0.0287(3) Uani 1 1 d . . .
H8 H 0.7945 0.4354 -0.0171 0.034 Uiso 1 1 calc R . .
C9 C 0.6700(2) 1.05888(17) 0.12978(9) 0.0325(3) Uani 1 1 d . . .
H9A H 0.5799 1.1270 0.1007 0.039 Uiso 1 1 calc R . .
H9B H 0.7756 1.0883 0.1029 0.039 Uiso 1 1 calc R . .
C10 C 0.62504(19) 1.09985(17) 0.21960(9) 0.0322(3) Uani 1 1 d . . .
H10A H 0.7236 1.0516 0.2465 0.039 Uiso 1 1 calc R . .
H10B H 0.5319 1.0536 0.2501 0.039 Uiso 1 1 calc R . .
C11 C 0.57134(19) 1.28656(17) 0.22193(9) 0.0323(3) Uani 1 1 d . . .
H11A H 0.6660 1.3302 0.1909 0.039 Uiso 1 1 calc R . .
H11B H 0.4757 1.3325 0.1927 0.039 Uiso 1 1 calc R . .
C12 C 0.5193(2) 1.34661(18) 0.30872(9) 0.0377(3) Uani 1 1 d . . .
H12A H 0.6151 1.3031 0.3380 0.045 Uiso 1 1 calc R . .
H12B H 0.4250 1.3031 0.3403 0.045 Uiso 1 1 calc R . .
C13 C 0.4650(2) 1.53348(18) 0.30729(10) 0.0391(4) Uani 1 1 d . . .
H13A H 0.5586 1.5767 0.2744 0.047 Uiso 1 1 calc R . .
H13B H 0.3679 1.5764 0.2789 0.047 Uiso 1 1 calc R . .
C14 C 0.4159(2) 1.59725(19) 0.39330(10) 0.0430(4) Uani 1 1 d . . .
H14A H 0.5147 1.5590 0.4206 0.052 Uiso 1 1 calc R . .
H14B H 0.3261 1.5498 0.4272 0.052 Uiso 1 1 calc R . .
C15 C 0.3536(2) 1.78389(19) 0.39189(10) 0.0429(4) Uani 1 1 d . . .
H15A H 0.2531 1.8219 0.3658 0.052 Uiso 1 1 calc R . .
H15B H 0.4423 1.8314 0.3569 0.052 Uiso 1 1 calc R . .
C16 C 0.3083(2) 1.84812(19) 0.47787(10) 0.0438(4) Uani 1 1 d . . .
H16A H 0.2226 1.7974 0.5135 0.053 Uiso 1 1 calc R . .
H16B H 0.4099 1.8137 0.5031 0.053 Uiso 1 1 calc R . .
C17 C 0.2401(3) 2.0341(2) 0.47649(10) 0.0452(4) Uani 1 1 d . . .
H17A H 0.3252 2.0845 0.4400 0.054 Uiso 1 1 calc R . .
H17B H 0.1378 2.0680 0.4518 0.054 Uiso 1 1 calc R . .
C18 C 0.1966(3) 2.1008(2) 0.56145(10) 0.0465(4) Uani 1 1 d . . .
H18A H 0.1130 2.0493 0.5984 0.056 Uiso 1 1 calc R . .
H18B H 0.2994 2.0692 0.5857 0.056 Uiso 1 1 calc R . .
C19 C 0.1259(3) 2.2857(2) 0.55912(13) 0.0613(5) Uani 1 1 d . . .
H19A H 0.0228 2.3174 0.5351 0.074 Uiso 1 1 calc R . .
H19B H 0.2093 2.3374 0.5220 0.074 Uiso 1 1 calc R . .
C20 C 0.0829(4) 2.3524(3) 0.64431(16) 0.0805(8) Uani 1 1 d . . .
H20A H -0.0030 2.3053 0.6808 0.121 Uiso 1 1 calc R . .
H20B H 0.0396 2.4722 0.6385 0.121 Uiso 1 1 calc R . .
H20C H 0.1845 2.3225 0.6684 0.121 Uiso 1 1 calc R . .
S25 S 0.11704(4) 0.12404(4) 0.12380(2) 0.03121(14) Uani 1 1 d . . .
O26 O -0.01489(14) 0.23660(13) 0.08630(7) 0.0393(3) Uani 1 1 d . . .
O27 O 0.28527(14) 0.12513(14) 0.08101(8) 0.0453(3) Uani 1 1 d . . .
O28 O 0.09436(16) -0.03673(14) 0.15067(8) 0.0482(3) Uani 1 1 d . . .
C21 C 0.0971(2) 0.2154(2) 0.22010(10) 0.0408(4) Uani 1 1 d . . .
F22 F 0.21326(16) 0.12949(17) 0.26309(8) 0.0665(3) Uani 1 1 d . . .
F23 F -0.05270(15) 0.22581(18) 0.26875(7) 0.0669(4) Uani 1 1 d . . .
F24 F 0.11586(16) 0.36742(14) 0.20360(8) 0.0611(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0369(6) 0.0219(6) 0.0304(6) -0.0042(4) -0.0090(5) -0.0074(5)
C2 0.0354(7) 0.0202(6) 0.0298(7) -0.0036(5) -0.0092(5) -0.0049(5)
N3 0.0314(6) 0.0199(5) 0.0284(5) -0.0027(4) -0.0078(4) -0.0050(4)
C4 0.0320(7) 0.0249(7) 0.0336(7) -0.0026(5) -0.0094(5) -0.0042(5)
C5 0.0339(7) 0.0282(7) 0.0356(7) -0.0032(5) -0.0109(6) -0.0066(5)
C6 0.0337(7) 0.0184(6) 0.0260(6) -0.0008(5) -0.0089(5) -0.0060(5)
C7 0.0330(7) 0.0209(6) 0.0292(6) -0.0058(5) -0.0053(5) -0.0029(5)
C8 0.0288(6) 0.0239(7) 0.0320(7) -0.0033(5) -0.0067(5) -0.0039(5)
C9 0.0455(8) 0.0204(7) 0.0344(7) -0.0028(5) -0.0105(6) -0.0111(6)
C10 0.0410(8) 0.0231(7) 0.0316(7) -0.0035(5) -0.0070(6) -0.0067(6)
C11 0.0396(7) 0.0229(7) 0.0325(7) -0.0028(5) -0.0050(6) -0.0066(5)
C12 0.0513(9) 0.0252(7) 0.0318(7) -0.0046(6) -0.0006(6) -0.0075(6)
C13 0.0540(9) 0.0256(8) 0.0333(8) -0.0049(6) -0.0018(6) -0.0080(6)
C14 0.0626(10) 0.0272(8) 0.0326(8) -0.0053(6) 0.0006(7) -0.0082(7)
C15 0.0648(11) 0.0268(8) 0.0322(8) -0.0056(6) -0.0020(7) -0.0091(7)
C16 0.0655(11) 0.0293(8) 0.0323(8) -0.0058(6) -0.0024(7) -0.0100(7)
C17 0.0689(11) 0.0297(8) 0.0333(8) -0.0071(6) -0.0030(7) -0.0108(7)
C18 0.0656(11) 0.0372(9) 0.0351(8) -0.0108(7) -0.0023(7) -0.0132(8)
C19 0.0897(15) 0.0390(10) 0.0513(11) -0.0189(8) -0.0045(10) -0.0112(10)
C20 0.108(2) 0.0633(15) 0.0687(15) -0.0408(12) -0.0035(14) -0.0152(14)
S25 0.0332(2) 0.0223(2) 0.0337(2) -0.00252(13) -0.00549(14) -0.00127(13)
O26 0.0428(6) 0.0310(6) 0.0405(6) -0.0050(4) -0.0158(5) 0.0022(4)
O27 0.0368(6) 0.0381(6) 0.0484(7) -0.0001(5) 0.0034(5) -0.0012(5)
O28 0.0563(7) 0.0262(6) 0.0619(8) 0.0014(5) -0.0133(6) -0.0118(5)
C21 0.0367(8) 0.0473(9) 0.0380(8) -0.0039(7) -0.0099(6) -0.0087(7)
F22 0.0642(7) 0.0843(9) 0.0541(7) 0.0050(6) -0.0336(6) -0.0129(6)
F23 0.0508(6) 0.1055(10) 0.0449(6) -0.0275(6) 0.0063(5) -0.0237(6)
F24 0.0752(8) 0.0463(6) 0.0698(7) -0.0200(5) -0.0189(6) -0.0181(5)

_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_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . . 1.3255(18) Y
N1 C5 . . 1.3844(18) Y
N1 C9 . . 1.4791(17) Y
C2 N3 . . 1.3384(17) Y
C2 H2 . . 0.9500 ?
N3 C4 . . 1.3861(17) Y
N3 C6 . . 1.4384(17) Y
C4 C5 . . 1.357(2) Y
C4 H4 . . 0.9500 ?
C5 H5 . . 0.9500 ?
C6 C7 . . 1.3883(19) Y
C6 C8 . . 1.3883(19) Y
C7 C8 . 2_665 1.3879(19) Y
C7 H7 . . 0.9500 ?
C8 C7 . 2_665 1.3879(19) Y
C8 H8 . . 0.9500 ?
C9 C10 . . 1.515(2) Y
C9 H9a . . 0.9900 ?
C9 H9b . . 0.9900 ?
C10 C11 . . 1.5296(19) Y
C10 H10a . . 0.9900 ?
C10 H10b . . 0.9900 ?
C11 C12 . . 1.521(2) Y
C11 H11a . . 0.9900 ?
C11 H11b . . 0.9900 ?
C12 C13 . . 1.526(2) Y
C12 H12a . . 0.9900 ?
C12 H12b . . 0.9900 ?
C13 C14 . . 1.522(2) Y
C13 H13a . . 0.9900 ?
C13 H13b . . 0.9900 ?
C14 C15 . . 1.525(2) Y
C14 H14a . . 0.9900 ?
C14 H14b . . 0.9900 ?
C15 C16 . . 1.525(2) Y
C15 H15a . . 0.9900 ?
C15 H15b . . 0.9900 ?
C16 C17 . . 1.523(2) Y
C16 H16a . . 0.9900 ?
C16 H16b . . 0.9900 ?
C17 C18 . . 1.520(2) Y
C17 H17a . . 0.9900 ?
C17 H17b . . 0.9900 ?
C18 C19 . . 1.516(3) Y
C18 H18a . . 0.9900 ?
C18 H18b . . 0.9900 ?
C19 C20 . . 1.524(3) Y
C19 H19a . . 0.9900 ?
C19 H19b . . 0.9900 ?
C20 H20a . . 0.9800 ?
C20 H20b . . 0.9800 ?
C20 H20c . . 0.9800 ?
S25 O28 . . 1.4378(11) Y
S25 O26 . . 1.4403(10) Y
S25 O27 . . 1.4418(12) Y
S25 C21 . . 1.8260(17) Y
C21 F23 . . 1.325(2) Y
C21 F22 . . 1.3264(19) Y
C21 F24 . . 1.337(2) Y

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C5 . . . 108.87(11) Y
C2 N1 C9 . . . 123.09(12) Y
C5 N1 C9 . . . 127.71(12) Y
N1 C2 N3 . . . 108.72(12) Y
N1 C2 H2 . . . 125.6 ?
N3 C2 H2 . . . 125.6 ?
C2 N3 C4 . . . 108.49(11) Y
C2 N3 C6 . . . 123.02(11) Y
C4 N3 C6 . . . 127.88(11) Y
C5 C4 N3 . . . 106.87(12) Y
C5 C4 H4 . . . 126.6 ?
N3 C4 H4 . . . 126.6 ?
C4 C5 N1 . . . 107.05(12) Y
C4 C5 H5 . . . 126.5 ?
N1 C5 H5 . . . 126.5 ?
C7 C6 C8 . . . 121.65(13) Y
C7 C6 N3 . . . 119.18(12) Y
C8 C6 N3 . . . 119.11(12) Y
C8 C7 C6 2_665 . . 119.31(13) Y
C8 C7 H7 2_665 . . 120.3 ?
C6 C7 H7 . . . 120.3 ?
C7 C8 C6 2_665 . . 119.03(13) Y
C7 C8 H8 2_665 . . 120.5 ?
C6 C8 H8 . . . 120.5 ?
N1 C9 C10 . . . 113.82(11) Y
N1 C9 H9A . . . 108.8 ?
C10 C9 H9A . . . 108.8 ?
N1 C9 H9B . . . 108.8 ?
C10 C9 H9B . . . 108.8 ?
H9A C9 H9B . . . 107.7 ?
C9 C10 C11 . . . 108.73(11) Y
C9 C10 H10A . . . 109.9 ?
C11 C10 H10A . . . 109.9 ?
C9 C10 H10B . . . 109.9 ?
C11 C10 H10B . . . 109.9 ?
H10A C10 H10B . . . 108.3 ?
C12 C11 C10 . . . 114.75(12) Y
C12 C11 H11A . . . 108.6 ?
C10 C11 H11A . . . 108.6 ?
C12 C11 H11B . . . 108.6 ?
C10 C11 H11B . . . 108.6 ?
H11A C11 H11B . . . 107.6 ?
C11 C12 C13 . . . 112.47(12) Y
C11 C12 H12A . . . 109.1 ?
C13 C12 H12A . . . 109.1 ?
C11 C12 H12B . . . 109.1 ?
C13 C12 H12B . . . 109.1 ?
H12A C12 H12B . . . 107.8 ?
C14 C13 C12 . . . 113.66(12) Y
C14 C13 H13A . . . 108.8 ?
C12 C13 H13A . . . 108.8 ?
C14 C13 H13B . . . 108.8 ?
C12 C13 H13B . . . 108.8 ?
H13A C13 H13B . . . 107.7 ?
C13 C14 C15 . . . 113.53(13) Y
C13 C14 H14A . . . 108.9 ?
C15 C14 H14A . . . 108.9 ?
C13 C14 H14B . . . 108.9 ?
C15 C14 H14B . . . 108.9 ?
H14A C14 H14B . . . 107.7 ?
C14 C15 C16 . . . 113.58(13) Y
C14 C15 H15A . . . 108.9 ?
C16 C15 H15A . . . 108.9 ?
C14 C15 H15B . . . 108.9 ?
C16 C15 H15B . . . 108.9 ?
H15A C15 H15B . . . 107.7 ?
C17 C16 C15 . . . 113.41(13) Y
C17 C16 H16A . . . 108.9 ?
C15 C16 H16A . . . 108.9 ?
C17 C16 H16B . . . 108.9 ?
C15 C16 H16B . . . 108.9 ?
H16A C16 H16B . . . 107.7 ?
C18 C17 C16 . . . 114.23(14) Y
C18 C17 H17A . . . 108.7 ?
C16 C17 H17A . . . 108.7 ?
C18 C17 H17B . . . 108.7 ?
C16 C17 H17B . . . 108.7 ?
H17A C17 H17B . . . 107.6 ?
C19 C18 C17 . . . 113.51(15) Y
C19 C18 H18A . . . 108.9 ?
C17 C18 H18A . . . 108.9 ?
C19 C18 H18B . . . 108.9 ?
C17 C18 H18B . . . 108.9 ?
H18A C18 H18B . . . 107.7 ?
C18 C19 C20 . . . 113.42(19) Y
C18 C19 H19A . . . 108.9 ?
C20 C19 H19A . . . 108.9 ?
C18 C19 H19B . . . 108.9 ?
C20 C19 H19B . . . 108.9 ?
H19A C19 H19B . . . 107.7 ?
C19 C20 H20A . . . 109.5 ?
C19 C20 H20B . . . 109.5 ?
H20A C20 H20B . . . 109.5 ?
C19 C20 H20C . . . 109.5 ?
H20A C20 H20C . . . 109.5 ?
H20B C20 H20C . . . 109.5 ?
O28 S25 O26 . . . 115.61(7) Y
O28 S25 O27 . . . 114.60(7) Y
O26 S25 O27 . . . 114.45(7) Y
O28 S25 C21 . . . 104.36(8) Y
O26 S25 C21 . . . 102.84(7) Y
O27 S25 C21 . . . 102.63(8) Y
F23 C21 F22 . . . 107.82(14) Y
F23 C21 F24 . . . 107.50(15) Y
F22 C21 F24 . . . 107.41(14) Y
F23 C21 S25 . . . 111.75(11) Y
F22 C21 S25 . . . 111.74(12) Y
F24 C21 S25 . . . 110.42(11) Y

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
C5 N1 C2 N3 . . . . -0.15(16) Y
C9 N1 C2 N3 . . . . 173.66(12) Y
N1 C2 N3 C4 . . . . 0.03(15) Y
N1 C2 N3 C6 . . . . -171.60(12) Y
C2 N3 C4 C5 . . . . 0.10(16) Y
C6 N3 C4 C5 . . . . 171.21(13) Y
N3 C4 C5 N1 . . . . -0.19(16) Y
C2 N1 C5 C4 . . . . 0.22(16) Y
C9 N1 C5 C4 . . . . -173.23(13) Y
C2 N3 C6 C7 . . . . -35.55(19) Y
C4 N3 C6 C7 . . . . 154.52(13) Y
C2 N3 C6 C8 . . . . 141.83(13) Y
C4 N3 C6 C8 . . . . -28.1(2) Y
C8 C6 C7 C8 . . . 2_665 -0.1(2) Y
N3 C6 C7 C8 . . . 2_665 177.18(11) Y
C7 C6 C8 C7 . . . 2_665 0.1(2) Y
N3 C6 C8 C7 . . . 2_665 -177.19(11) Y
C2 N1 C9 C10 . . . . 108.54(15) Y
C5 N1 C9 C10 . . . . -78.87(18) Y
N1 C9 C10 C11 . . . . -168.93(12) Y
C9 C10 C11 C12 . . . . 179.02(13) Y
C10 C11 C12 C13 . . . . -179.29(13) Y
C11 C12 C13 C14 . . . . -178.73(14) Y
C12 C13 C14 C15 . . . . -177.23(15) Y
C13 C14 C15 C16 . . . . -178.63(15) Y
C14 C15 C16 C17 . . . . -177.89(16) Y
C15 C16 C17 C18 . . . . -179.14(16) Y
C16 C17 C18 C19 . . . . -178.89(18) Y
C17 C18 C19 C20 . . . . -179.8(2) Y
O28 S25 C21 F23 . . . . -60.38(14) Y
O26 S25 C21 F23 . . . . 60.68(14) Y
O27 S25 C21 F23 . . . . 179.76(12) Y
O28 S25 C21 F22 . . . . 60.53(14) Y
O26 S25 C21 F22 . . . . -178.40(12) Y
O27 S25 C21 F22 . . . . -59.32(13) Y
O28 S25 C21 F24 . . . . -179.98(11) Y
O26 S25 C21 F24 . . . . -58.92(13) Y
O27 S25 C21 F24 . . . . 60.17(12) Y

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O27 0.95 2.14 3.0094(18) 151.5 1_565

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        72.55
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.069

#=== END OF THE CIF FILE

# Attachment '- compound_3a_cif.cif.CIF'

data_schm48
_database_code_depnum_ccdc_archive 'CCDC 884300'
#TrackingRef '- compound_3a_cif.cif.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 F12 N6 O8 S4'
_chemical_formula_weight         1107.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.89260(10)
_cell_length_b                   17.4576(5)
_cell_length_c                   25.4302(7)
_cell_angle_alpha                79.0000(10)
_cell_angle_beta                 89.2430(10)
_cell_angle_gamma                81.1210(10)
_cell_volume                     2536.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7631
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65850
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         72.56
_reflns_number_total             9763
_reflns_number_gt                7954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9763
_refine_ls_number_parameters     686
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_ref         0.4209
_refine_ls_wR_factor_gt          0.4059
_refine_ls_goodness_of_fit_ref   1.952
_refine_ls_restrained_S_all      1.953
_refine_ls_shift/su_max          2.223
_refine_ls_shift/su_mean         0.129

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
N1 N -0.0612(5) 0.26768(17) 0.41437(11) 0.0341(7) Uani 1 1 d D . .
C2 C -0.0175(5) 0.2384(2) 0.36970(13) 0.0323(7) Uani 1 1 d D . .
H2 H 0.1232 0.2084 0.3619 0.039 Uiso 1 1 calc R . .
N3 N -0.2038(5) 0.25822(16) 0.33809(11) 0.0310(7) Uani 1 1 d D . .
C4 C -0.3723(6) 0.3015(2) 0.36371(14) 0.0389(8) Uani 1 1 d D . .
H4 H -0.5231 0.3232 0.3504 0.047 Uiso 1 1 calc R . .
C5 C -0.2835(7) 0.3071(2) 0.41057(15) 0.0436(9) Uani 1 1 d D . .
H5 H -0.3600 0.3335 0.4367 0.052 Uiso 1 1 calc R . .
C17 C -0.2276(6) 0.2383(2) 0.28467(13) 0.0376(8) Uani 1 1 d D . .
H17A H -0.3551 0.2755 0.2646 0.045 Uiso 1 1 calc R . .
H17B H -0.2676 0.1844 0.2891 0.045 Uiso 1 1 calc R . .
C18 C -0.0107(6) 0.2419(2) 0.25260(14) 0.0406(8) Uani 1 1 d D . .
H18A H 0.1184 0.2067 0.2735 0.049 Uiso 1 1 calc R . .
H18B H 0.0249 0.2965 0.2466 0.049 Uiso 1 1 calc R . .
C19 C -0.0309(7) 0.2175(2) 0.19889(13) 0.0445(9) Uani 1 1 d D . .
H19A H -0.0794 0.1648 0.2047 0.053 Uiso 1 1 calc R . .
H19B H -0.1511 0.2554 0.1768 0.053 Uiso 1 1 calc R . .
C20 C 0.1925(8) 0.2147(3) 0.16896(17) 0.0583(13) Uani 1 1 d D . .
H20A H 0.2312 0.2688 0.1602 0.070 Uiso 1 1 calc R . .
H20B H 0.3152 0.1818 0.1932 0.070 Uiso 1 1 calc R . .
C21 C 0.1945(8) 0.1826(3) 0.11783(15) 0.0584(12) Uani 1 1 d D . .
H21A H 0.1469 0.1297 0.1261 0.070 Uiso 1 1 calc R . .
H21B H 0.0786 0.2174 0.0927 0.070 Uiso 1 1 calc R . .
C22 C 0.4217(9) 0.1757(3) 0.0902(2) 0.0731(16) Uani 1 1 d D . .
H22A H 0.4676 0.2289 0.0816 0.088 Uiso 1 1 calc R . .
H22B H 0.5378 0.1419 0.1158 0.088 Uiso 1 1 calc R . .
C23 C 0.4298(8) 0.1428(3) 0.03986(16) 0.0637(13) Uani 1 1 d D . .
H23A H 0.3859 0.0893 0.0486 0.076 Uiso 1 1 calc R . .
H23B H 0.3122 0.1762 0.0145 0.076 Uiso 1 1 calc R . .
C24 C 0.6563(9) 0.1367(3) 0.0117(2) 0.0759(16) Uani 1 1 d D . .
H24A H 0.6983 0.1904 0.0025 0.091 Uiso 1 1 calc R . .
H24B H 0.7741 0.1044 0.0375 0.091 Uiso 1 1 calc R . .
C25 C 0.6702(8) 0.1030(3) -0.03751(17) 0.0629(13) Uani 1 1 d D . .
H25A H 0.5543 0.1361 -0.0634 0.076 Uiso 1 1 calc R . .
H25B H 0.6239 0.0499 -0.0283 0.076 Uiso 1 1 calc R . .
C26 C 0.8939(9) 0.0946(3) -0.0656(2) 0.0761(17) Uani 1 1 d D . .
H26A H 0.9425 0.1474 -0.0740 0.091 Uiso 1 1 calc R . .
H26B H 1.0091 0.0602 -0.0401 0.091 Uiso 1 1 calc R . .
C27 C 0.9042(9) 0.0625(3) -0.11584(19) 0.0699(14) Uani 1 1 d D . .
H27A H 0.8495 0.0108 -0.1078 0.084 Uiso 1 1 calc R . .
H27B H 0.7935 0.0982 -0.1419 0.084 Uiso 1 1 calc R . .
C28 C 1.1277(10) 0.0514(4) -0.1426(2) 0.090(2) Uani 1 1 d D . .
H28A H 1.1691 0.1031 -0.1583 0.135 Uiso 1 1 calc R . .
H28B H 1.1164 0.0211 -0.1709 0.135 Uiso 1 1 calc R . .
H28C H 1.2458 0.0227 -0.1163 0.135 Uiso 1 1 calc R . .
C11 C 0.0980(6) 0.2584(2) 0.45812(14) 0.0353(8) Uani 1 1 d D A .
C12 C 0.1071(8) 0.3226(2) 0.48299(15) 0.0474(10) Uani 1 1 d . . .
H12 H 0.0098 0.3715 0.4713 0.057 Uiso 1 1 calc R . .
C13 C 0.2626(9) 0.3131(2) 0.52544(17) 0.0542(11) Uani 1 1 d . A .
H13 H 0.2731 0.3558 0.5430 0.065 Uiso 1 1 calc R . .
C14 C 0.4005(7) 0.2416(2) 0.54169(16) 0.0449(9) Uani 1 1 d D . .
C15 C 0.3923(6) 0.1776(2) 0.51688(14) 0.0380(8) Uani 1 1 d . A .
H15 H 0.4903 0.1288 0.5286 0.046 Uiso 1 1 calc R . .
C16 C 0.2377(6) 0.1864(2) 0.47454(14) 0.0349(8) Uani 1 1 d . . .
H16 H 0.2280 0.1435 0.4570 0.042 Uiso 1 1 calc R A .
N6 N 0.574(5) 0.229(3) 0.5831(12) 0.056(4) Uani 0.50 1 d PD A 1
C7 C 0.540(4) 0.257(3) 0.6290(12) 0.072(3) Uani 0.50 1 d PD A 1
H7 H 0.4011 0.2854 0.6397 0.087 Uiso 0.50 1 calc PR A 1
N8 N 0.740(3) 0.2379(15) 0.6562(6) 0.067(3) Uani 0.50 1 d PD A 1
C9 C 0.898(3) 0.1921(11) 0.6299(7) 0.063(3) Uani 0.50 1 d PD A 1
H9 H 1.0484 0.1686 0.6423 0.075 Uiso 0.50 1 calc PR A 1
C10 C 0.796(5) 0.187(2) 0.5817(10) 0.054(3) Uani 0.50 1 d PD A 1
H10 H 0.8618 0.1602 0.5544 0.065 Uiso 0.50 1 calc PR A 1
C29 C 0.7921(18) 0.2587(7) 0.7084(4) 0.064(2) Uani 0.50 1 d PD A 1
H29A H 0.8334 0.3126 0.7023 0.077 Uiso 0.50 1 calc PR A 1
H29B H 0.9239 0.2212 0.7263 0.077 Uiso 0.50 1 calc PR A 1
C30 C 0.576(2) 0.2551(7) 0.7443(4) 0.066(2) Uani 0.50 1 d PD A 1
H30A H 0.4423 0.2901 0.7252 0.079 Uiso 0.50 1 calc PR A 1
H30B H 0.5409 0.2005 0.7520 0.079 Uiso 0.50 1 calc PR A 1
C31 C 0.6200(18) 0.2813(6) 0.7969(4) 0.0652(18) Uani 0.50 1 d PD A 1
H31A H 0.6566 0.3357 0.7893 0.078 Uiso 0.50 1 calc PR A 1
H31B H 0.7524 0.2459 0.8164 0.078 Uiso 0.50 1 calc PR A 1
C32 C 0.399(2) 0.2780(7) 0.8321(4) 0.071(2) Uani 0.50 1 d PD A 1
H32A H 0.2625 0.3039 0.8096 0.086 Uiso 0.50 1 calc PR A 1
H32B H 0.3815 0.2222 0.8453 0.086 Uiso 0.50 1 calc PR A 1
C33 C 0.4109(18) 0.3190(6) 0.8799(4) 0.0702(19) Uani 0.50 1 d PD A 1
H33A H 0.5436 0.2922 0.9034 0.084 Uiso 0.50 1 calc PR A 1
H33B H 0.4315 0.3746 0.8672 0.084 Uiso 0.50 1 calc PR A 1
C34 C 0.187(2) 0.3156(8) 0.9115(4) 0.078(2) Uani 0.50 1 d PD A 1
H34A H 0.1733 0.2596 0.9254 0.093 Uiso 0.50 1 calc PR A 1
H34B H 0.0556 0.3383 0.8866 0.093 Uiso 0.50 1 calc PR A 1
C35 C 0.1691(18) 0.3592(6) 0.9582(4) 0.072(2) Uani 0.50 1 d PD A 1
H35A H 0.3007 0.3368 0.9831 0.086 Uiso 0.50 1 calc PR A 1
H35B H 0.1811 0.4154 0.9443 0.086 Uiso 0.50 1 calc PR A 1
C36 C -0.052(2) 0.3549(8) 0.9892(4) 0.081(2) Uani 0.50 1 d PD A 1
H36A H -0.1843 0.3769 0.9643 0.097 Uiso 0.50 1 calc PR A 1
H36B H -0.0639 0.2988 1.0035 0.097 Uiso 0.50 1 calc PR A 1
C37 C -0.0694(18) 0.3990(6) 1.0352(4) 0.071(2) Uani 0.50 1 d PD A 1
H37A H -0.0595 0.4553 1.0210 0.085 Uiso 0.50 1 calc PR A 1
H37B H 0.0628 0.3773 1.0601 0.085 Uiso 0.50 1 calc PR A 1
C38 C -0.293(2) 0.3936(8) 1.0665(4) 0.076(2) Uani 0.50 1 d PD A 1
H38A H -0.4255 0.4158 1.0417 0.091 Uiso 0.50 1 calc PR A 1
H38B H -0.3040 0.3373 1.0804 0.091 Uiso 0.50 1 calc PR A 1
C39 C -0.310(2) 0.4373(7) 1.1130(5) 0.085(2) Uani 0.50 1 d PD A 1
H39A H -0.1769 0.4151 1.1376 0.102 Uiso 0.50 1 calc PR A 1
H39B H -0.2985 0.4935 1.0990 0.102 Uiso 0.50 1 calc PR A 1
C40 C -0.531(3) 0.4327(10) 1.1448(5) 0.102(3) Uani 0.50 1 d PD A 1
H40A H -0.6629 0.4590 1.1217 0.152 Uiso 0.50 1 calc PR A 1
H40B H -0.5248 0.4590 1.1755 0.152 Uiso 0.50 1 calc PR A 1
H40C H -0.5469 0.3772 1.1577 0.152 Uiso 0.50 1 calc PR A 1
N44 N 0.547(5) 0.236(3) 0.5883(12) 0.056(4) Uani 0.50 1 d PD A 2
C45 C 0.490(5) 0.267(3) 0.6322(12) 0.072(3) Uani 0.50 1 d PD A 2
N46 N 0.663(2) 0.2447(15) 0.6680(6) 0.067(3) Uani 0.50 1 d PD A 2
C47 C 0.849(3) 0.2068(11) 0.6441(7) 0.063(3) Uani 0.50 1 d PD A 2
C48 C 0.775(5) 0.198(2) 0.5940(10) 0.054(3) Uani 0.50 1 d PD A 2
C49 C 0.6628(19) 0.2625(7) 0.7229(4) 0.064(2) Uani 0.50 1 d PD A 2
H49A H 0.7079 0.3153 0.7210 0.077 Uiso 0.50 1 calc PR A 2
H49B H 0.7796 0.2233 0.7452 0.077 Uiso 0.50 1 calc PR A 2
C50 C 0.4279(19) 0.2613(7) 0.7505(4) 0.066(2) Uani 0.50 1 d PD A 2
H50A H 0.3797 0.2089 0.7524 0.079 Uiso 0.50 1 calc PR A 2
H50B H 0.3106 0.3017 0.7294 0.079 Uiso 0.50 1 calc PR A 2
C51 C 0.4478(19) 0.2783(6) 0.8078(4) 0.0652(18) Uani 0.50 1 d PD A 2
H51A H 0.5168 0.3268 0.8065 0.078 Uiso 0.50 1 calc PR A 2
H51B H 0.5470 0.2338 0.8307 0.078 Uiso 0.50 1 calc PR A 2
C52 C 0.2009(18) 0.2890(7) 0.8313(3) 0.071(2) Uani 0.50 1 d PD A 2
H52A H 0.1004 0.3313 0.8069 0.086 Uiso 0.50 1 calc PR A 2
H52B H 0.1360 0.2394 0.8338 0.086 Uiso 0.50 1 calc PR A 2
C53 C 0.206(2) 0.3105(7) 0.8869(4) 0.0702(19) Uani 0.50 1 d PD A 2
H53A H 0.2922 0.2654 0.9121 0.084 Uiso 0.50 1 calc PR A 2
H53B H 0.2887 0.3562 0.8850 0.084 Uiso 0.50 1 calc PR A 2
C54 C -0.0330(19) 0.3309(7) 0.9085(3) 0.078(2) Uani 0.50 1 d PD A 2
H54A H -0.1157 0.2853 0.9096 0.093 Uiso 0.50 1 calc PR A 2
H54B H -0.1177 0.3762 0.8833 0.093 Uiso 0.50 1 calc PR A 2
C55 C -0.037(2) 0.3516(7) 0.9642(4) 0.072(2) Uani 0.50 1 d PD A 2
H55A H 0.0408 0.3050 0.9896 0.086 Uiso 0.50 1 calc PR A 2
H55B H 0.0545 0.3948 0.9634 0.086 Uiso 0.50 1 calc PR A 2
C56 C -0.2712(19) 0.3765(7) 0.9856(3) 0.081(2) Uani 0.50 1 d PD A 2
H56A H -0.3665 0.3348 0.9845 0.097 Uiso 0.50 1 calc PR A 2
H56B H -0.3455 0.4253 0.9617 0.097 Uiso 0.50 1 calc PR A 2
C57 C -0.268(2) 0.3916(7) 1.0425(4) 0.071(2) Uani 0.50 1 d PD A 2
H57A H -0.1945 0.3426 1.0662 0.085 Uiso 0.50 1 calc PR A 2
H57B H -0.1703 0.4326 1.0435 0.085 Uiso 0.50 1 calc PR A 2
C58 C -0.4988(18) 0.4175(7) 1.0650(3) 0.076(2) Uani 0.50 1 d PD A 2
H58A H -0.5718 0.4669 1.0415 0.091 Uiso 0.50 1 calc PR A 2
H58B H -0.5971 0.3767 1.0637 0.091 Uiso 0.50 1 calc PR A 2
C59 C -0.494(2) 0.4317(9) 1.1215(5) 0.085(2) Uani 0.50 1 d PD A 2
H59A H -0.3853 0.4689 1.1236 0.102 Uiso 0.50 1 calc PR A 2
H59B H -0.4349 0.3812 1.1456 0.102 Uiso 0.50 1 calc PR A 2
C60 C -0.726(2) 0.4648(8) 1.1422(5) 0.102(3) Uani 0.50 1 d PD A 2
H60A H -0.7734 0.5192 1.1232 0.152 Uiso 0.50 1 calc PR A 2
H60B H -0.7126 0.4641 1.1807 0.152 Uiso 0.50 1 calc PR A 2
H60C H -0.8411 0.4323 1.1360 0.152 Uiso 0.50 1 calc PR A 2
S1 S 0.51339(12) 0.03668(4) 0.39019(3) 0.0299(4) Uani 1 1 d . . .
S2 S 0.60933(13) -0.02384(5) 0.29670(3) 0.0347(4) Uani 1 1 d . . .
F1 F 0.8895(4) -0.03130(14) 0.44495(10) 0.0505(7) Uani 1 1 d . . .
F2 F 0.7973(4) 0.09243(15) 0.44547(10) 0.0517(7) Uani 1 1 d . . .
F3 F 0.9435(4) 0.05502(16) 0.37501(9) 0.0489(6) Uani 1 1 d . . .
F4 F 0.2154(4) -0.06714(16) 0.27798(14) 0.0693(9) Uani 1 1 d . . .
F5 F 0.1999(4) 0.05698(15) 0.27496(11) 0.0568(7) Uani 1 1 d . . .
F6 F 0.3555(5) 0.0043(2) 0.21076(11) 0.0737(9) Uani 1 1 d . . .
O1 O 0.4479(4) 0.11521(14) 0.35982(10) 0.0364(6) Uani 1 1 d . . .
O2 O 0.3892(4) 0.01326(15) 0.43795(10) 0.0376(6) Uani 1 1 d . . .
O3 O 0.7112(5) 0.04325(17) 0.27433(11) 0.0462(7) Uani 1 1 d . . .
O4 O 0.7117(5) -0.09994(17) 0.28759(12) 0.0482(7) Uani 1 1 d . . .
N11 N 0.5480(5) -0.03312(17) 0.35830(12) 0.0348(7) Uani 1 1 d . . .
C41 C 0.8053(6) 0.0368(2) 0.41549(14) 0.0365(8) Uani 1 1 d . . .
C42 C 0.3267(6) -0.0067(2) 0.26317(17) 0.0430(9) Uani 1 1 d . . .
S3 S 0.1096(2) 0.47594(6) 0.29667(5) 0.0593(5) Uani 1 1 d . . .
S4 S 0.0146(2) 0.53659(6) 0.39022(5) 0.0641(5) Uani 1 1 d . . .
F7 F -0.2824(6) 0.43233(18) 0.27735(14) 0.0826(10) Uani 1 1 d . . .
F8 F -0.1441(6) 0.5042(2) 0.21065(12) 0.0770(9) Uani 1 1 d . . .
F9 F -0.2988(5) 0.55748(17) 0.27488(12) 0.0683(8) Uani 1 1 d . . .
F10 F 0.3905(5) 0.46816(17) 0.44501(13) 0.0768(9) Uani 1 1 d . . .
F11 F 0.4439(6) 0.5553(2) 0.37487(13) 0.0828(10) Uani 1 1 d . . .
F12 F 0.2968(6) 0.59242(18) 0.44574(14) 0.0833(10) Uani 1 1 d . . .
O5 O 0.2112(6) 0.3999(2) 0.28720(16) 0.0735(11) Uani 1 1 d . . .
O6 O 0.2107(6) 0.5436(2) 0.27443(15) 0.0723(10) Uani 1 1 d . . .
O7 O -0.1129(7) 0.51326(19) 0.43794(14) 0.0690(10) Uani 1 1 d . . .
O8 O -0.0502(7) 0.61482(18) 0.36011(15) 0.0787(12) Uani 1 1 d . . .
N12 N 0.0506(9) 0.4666(2) 0.35825(16) 0.0707(13) Uani 1 1 d . . .
C43 C -0.1705(8) 0.4929(3) 0.26296(19) 0.0539(11) Uani 1 1 d . . .
C44 C 0.3050(10) 0.5379(3) 0.4157(2) 0.0657(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0307(15) 0.0348(15) 0.0353(14) -0.0081(12) 0.0051(11) 0.0005(11)
C2 0.0243(15) 0.0364(17) 0.0363(16) -0.0094(13) 0.0029(12) -0.0026(13)
N3 0.0258(13) 0.0321(15) 0.0347(14) -0.0070(11) 0.0025(10) -0.0028(11)
C4 0.0294(17) 0.0411(19) 0.0417(17) -0.0066(15) 0.0055(13) 0.0060(14)
C5 0.042(2) 0.045(2) 0.0397(17) -0.0111(15) 0.0082(15) 0.0111(16)
C17 0.0367(18) 0.0434(19) 0.0346(16) -0.0106(14) -0.0009(14) -0.0085(15)
C18 0.047(2) 0.0399(19) 0.0400(18) -0.0149(15) 0.0058(15) -0.0142(16)
C19 0.062(2) 0.0401(19) 0.0302(16) -0.0064(14) -0.0030(15) -0.0044(17)
C20 0.085(3) 0.049(2) 0.050(2) -0.0223(18) 0.024(2) -0.027(2)
C21 0.084(3) 0.055(2) 0.0337(18) -0.0107(17) 0.0026(19) 0.001(2)
C22 0.104(4) 0.067(3) 0.065(3) -0.040(2) 0.030(3) -0.034(3)
C23 0.086(4) 0.063(3) 0.0386(19) -0.0098(19) 0.006(2) -0.001(3)
C24 0.096(4) 0.083(3) 0.067(3) -0.044(3) 0.028(3) -0.035(3)
C25 0.077(3) 0.063(3) 0.046(2) -0.011(2) 0.008(2) -0.002(2)
C26 0.087(4) 0.093(4) 0.070(3) -0.050(3) 0.029(3) -0.038(3)
C27 0.072(3) 0.087(4) 0.053(2) -0.022(2) 0.008(2) -0.009(3)
C28 0.091(4) 0.121(5) 0.078(4) -0.054(4) 0.035(3) -0.035(4)
C11 0.0350(17) 0.0334(18) 0.0367(16) -0.0076(13) 0.0051(13) -0.0020(14)
C12 0.060(2) 0.035(2) 0.0436(19) -0.0093(16) -0.0066(17) 0.0066(17)
C13 0.073(3) 0.036(2) 0.054(2) -0.0131(17) -0.012(2) -0.0019(19)
C14 0.048(2) 0.040(2) 0.0458(19) -0.0041(16) -0.0066(16) -0.0068(17)
C15 0.0375(18) 0.0313(18) 0.0426(18) -0.0034(14) 0.0013(14) -0.0023(14)
C16 0.0330(17) 0.0316(17) 0.0402(17) -0.0099(13) 0.0030(13) -0.0021(13)
N6 0.069(5) 0.045(14) 0.054(3) -0.009(4) -0.020(3) -0.006(4)
C7 0.110(9) 0.044(12) 0.061(3) -0.018(4) -0.029(6) 0.005(6)
N8 0.102(9) 0.038(4) 0.060(6) -0.009(5) -0.035(6) 0.001(7)
C9 0.088(8) 0.035(7) 0.068(9) -0.021(4) -0.036(7) -0.003(5)
C10 0.065(5) 0.039(9) 0.060(10) -0.012(6) -0.028(7) -0.011(4)
C29 0.076(6) 0.066(4) 0.051(5) -0.008(4) -0.020(4) -0.012(5)
C30 0.092(7) 0.059(3) 0.048(3) -0.015(3) 0.002(5) -0.014(5)
C31 0.081(5) 0.055(3) 0.063(4) -0.018(3) 0.004(4) -0.013(4)
C32 0.087(5) 0.078(4) 0.052(3) -0.021(3) 0.014(4) -0.014(4)
C33 0.088(5) 0.060(4) 0.064(4) -0.016(3) 0.008(4) -0.014(4)
C34 0.098(6) 0.089(5) 0.044(3) -0.011(3) -0.002(4) -0.005(5)
C35 0.087(5) 0.064(4) 0.074(4) -0.027(4) 0.013(4) -0.022(4)
C36 0.098(6) 0.090(5) 0.048(3) -0.007(4) 0.001(4) 0.000(5)
C37 0.086(5) 0.065(4) 0.071(4) -0.032(4) 0.009(4) -0.021(4)
C38 0.092(6) 0.085(5) 0.044(3) -0.010(3) -0.005(4) 0.002(4)
C39 0.095(6) 0.090(5) 0.086(5) -0.044(5) 0.016(5) -0.034(5)
C40 0.129(9) 0.093(7) 0.070(5) 0.000(5) 0.014(6) 0.002(6)
N44 0.069(5) 0.045(14) 0.054(3) -0.009(4) -0.020(3) -0.006(4)
C45 0.110(9) 0.044(12) 0.061(3) -0.018(4) -0.029(6) 0.005(6)
N46 0.102(9) 0.038(4) 0.060(6) -0.009(5) -0.035(6) 0.001(7)
C47 0.088(8) 0.035(7) 0.068(9) -0.021(4) -0.036(7) -0.003(5)
C48 0.065(5) 0.039(9) 0.060(10) -0.012(6) -0.028(7) -0.011(4)
C49 0.076(6) 0.066(4) 0.051(5) -0.008(4) -0.020(4) -0.012(5)
C50 0.092(7) 0.059(3) 0.048(3) -0.015(3) 0.002(5) -0.014(5)
C51 0.081(5) 0.055(3) 0.063(4) -0.018(3) 0.004(4) -0.013(4)
C52 0.087(5) 0.078(4) 0.052(3) -0.021(3) 0.014(4) -0.014(4)
C53 0.088(5) 0.060(4) 0.064(4) -0.016(3) 0.008(4) -0.014(4)
C54 0.098(6) 0.089(5) 0.044(3) -0.011(3) -0.002(4) -0.005(5)
C55 0.087(5) 0.064(4) 0.074(4) -0.027(4) 0.013(4) -0.022(4)
C56 0.098(6) 0.090(5) 0.048(3) -0.007(4) 0.001(4) 0.000(5)
C57 0.086(5) 0.065(4) 0.071(4) -0.032(4) 0.009(4) -0.021(4)
C58 0.092(6) 0.085(5) 0.044(3) -0.010(3) -0.005(4) 0.002(4)
C59 0.095(6) 0.090(5) 0.086(5) -0.044(5) 0.016(5) -0.034(5)
C60 0.129(9) 0.093(7) 0.070(5) 0.000(5) 0.014(6) 0.002(6)
S1 0.0201(5) 0.0310(6) 0.0385(6) -0.0070(4) 0.0041(3) -0.0037(3)
S2 0.0230(5) 0.0396(6) 0.0432(6) -0.0144(4) 0.0024(4) -0.0019(4)
F1 0.0333(12) 0.0476(14) 0.0667(15) -0.0011(11) -0.0139(10) -0.0055(10)
F2 0.0473(13) 0.0563(15) 0.0596(14) -0.0229(12) -0.0002(11) -0.0183(11)
F3 0.0259(10) 0.0728(16) 0.0503(13) -0.0104(11) 0.0064(9) -0.0164(10)
F4 0.0405(14) 0.0568(17) 0.110(2) -0.0050(15) -0.0270(14) -0.0156(12)
F5 0.0340(12) 0.0544(15) 0.0779(17) -0.0146(13) -0.0096(12) 0.0088(11)
F6 0.0697(19) 0.097(2) 0.0527(15) -0.0184(15) -0.0131(14) -0.0009(17)
O1 0.0285(12) 0.0328(13) 0.0468(13) -0.0082(10) 0.0052(10) -0.0008(10)
O2 0.0302(12) 0.0417(14) 0.0406(13) -0.0055(11) 0.0091(10) -0.0082(10)
O3 0.0401(14) 0.0563(17) 0.0476(15) -0.0163(13) 0.0132(11) -0.0166(13)
O4 0.0376(14) 0.0498(17) 0.0588(16) -0.0250(13) -0.0036(12) 0.0065(12)
N11 0.0292(14) 0.0317(15) 0.0440(15) -0.0088(12) 0.0003(12) -0.0041(11)
C41 0.0261(16) 0.0407(19) 0.0437(18) -0.0086(15) 0.0014(13) -0.0080(14)
C42 0.0309(18) 0.043(2) 0.053(2) -0.0072(17) -0.0046(15) -0.0020(15)
S3 0.0610(8) 0.0464(8) 0.0713(8) -0.0125(6) -0.0276(6) -0.0070(6)
S4 0.0803(10) 0.0383(7) 0.0724(9) -0.0125(6) -0.0324(7) 0.0003(6)
F7 0.081(2) 0.0642(19) 0.103(2) 0.0047(17) -0.0210(18) -0.0349(16)
F8 0.071(2) 0.103(2) 0.0577(16) -0.0114(16) -0.0177(14) -0.0170(18)
F9 0.0599(17) 0.0610(18) 0.0799(19) -0.0071(15) -0.0111(14) -0.0035(14)
F10 0.081(2) 0.0577(18) 0.084(2) -0.0085(15) -0.0318(17) 0.0074(15)
F11 0.090(2) 0.078(2) 0.080(2) -0.0086(17) -0.0150(18) -0.0184(18)
F12 0.093(2) 0.0640(19) 0.099(2) -0.0373(17) -0.0377(19) -0.0009(16)
O5 0.067(2) 0.059(2) 0.095(3) -0.0257(19) -0.0373(19) 0.0045(16)
O6 0.066(2) 0.063(2) 0.091(2) -0.0129(18) -0.0284(19) -0.0202(17)
O7 0.081(2) 0.0502(19) 0.075(2) -0.0182(16) -0.0233(18) 0.0002(16)
O8 0.108(3) 0.0388(17) 0.085(2) -0.0086(16) -0.051(2) 0.0016(17)
N12 0.108(4) 0.038(2) 0.065(2) -0.0085(17) -0.034(2) -0.006(2)
C43 0.057(3) 0.046(2) 0.059(2) -0.0033(19) -0.013(2) -0.015(2)
C44 0.084(4) 0.042(2) 0.069(3) -0.011(2) -0.029(3) 0.001(2)

_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
N1 C2 1.339(4) . ?
N1 C5 1.378(5) . ?
N1 C11 1.434(5) . ?
C2 N3 1.331(4) . ?
C2 H2 0.9500 . ?
N3 C4 1.386(4) . ?
N3 C17 1.479(4) . ?
C4 C5 1.334(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C17 C18 1.510(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.511(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.509(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.499(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.478(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.491(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.487(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.477(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 C16 1.386(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 N44 1.455(10) . ?
C14 N6 1.438(11) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N6 C7 1.354(11) . ?
N6 C10 1.404(12) . ?
C7 N8 1.339(12) . ?
C7 H7 0.9500 . ?
N8 C9 1.383(11) . ?
N8 C29 1.489(11) . ?
C9 C10 1.398(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C29 C30 1.559(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.571(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.539(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.521(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.513(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.538(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.530(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N44 C45 1.353(12) . ?
N44 C48 1.399(12) . ?
C45 N46 1.338(12) . ?
N46 C47 1.385(12) . ?
N46 C49 1.488(10) . ?
C47 C48 1.397(12) . ?
C49 C50 1.544(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.552(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.563(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.534(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.520(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.509(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.507(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.505(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.526(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S1 O2 1.434(2) . ?
S1 O1 1.437(3) . ?
S1 N11 1.575(3) . ?
S1 C41 1.845(4) . ?
S2 O3 1.418(3) . ?
S2 O4 1.431(3) . ?
S2 N11 1.587(3) . ?
S2 C42 1.838(4) . ?
F1 C41 1.307(4) . ?
F2 C41 1.340(4) . ?
F3 C41 1.325(4) . ?
F4 C42 1.320(5) . ?
F5 C42 1.322(5) . ?
F6 C42 1.322(5) . ?
S3 O6 1.423(4) . ?
S3 O5 1.433(4) . ?
S3 N12 1.583(4) . ?
S3 C43 1.827(5) . ?
S4 O8 1.430(3) . ?
S4 O7 1.444(4) . ?
S4 N12 1.579(4) . ?
S4 C44 1.843(6) . ?
F7 C43 1.323(5) . ?
F8 C43 1.318(5) . ?
F9 C43 1.339(5) . ?
F10 C44 1.330(5) . ?
F11 C44 1.331(6) . ?
F12 C44 1.325(5) . ?

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
C2 N1 C5 108.0(3) . . ?
C2 N1 C11 125.1(3) . . ?
C5 N1 C11 126.9(3) . . ?
N3 C2 N1 108.7(3) . . ?
N3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 N3 C4 108.2(3) . . ?
C2 N3 C17 126.2(3) . . ?
C4 N3 C17 125.7(3) . . ?
C5 C4 N3 107.3(3) . . ?
C5 C4 H4 126.4 . . ?
N3 C4 H4 126.3 . . ?
C4 C5 N1 107.9(3) . . ?
C4 C5 H5 126.1 . . ?
N1 C5 H5 126.1 . . ?
N3 C17 C18 112.4(3) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 112.5(3) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 112.3(3) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 115.7(4) . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 115.1(4) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 116.2(4) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 116.4(4) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 C23 117.5(4) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 108.0 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25A 107.6 . . ?
C26 C25 H25A 107.6 . . ?
C24 C25 H25B 107.7 . . ?
C26 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C27 C26 C25 118.2(4) . . ?
C27 C26 H26A 107.8 . . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
C25 C26 H26B 107.7 . . ?
H26A C26 H26B 107.1 . . ?
C28 C27 C26 118.2(5) . . ?
C28 C27 H27A 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C28 C27 H27B 107.7 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C11 C12 121.9(4) . . ?
C16 C11 N1 119.4(3) . . ?
C12 C11 N1 118.6(3) . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 122.2(4) . . ?
C13 C14 N44 115.8(14) . . ?
C15 C14 N44 121.9(15) . . ?
C13 C14 N6 122.7(15) . . ?
C15 C14 N6 114.9(14) . . ?
N44 C14 N6 9(2) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C11 C16 C15 119.3(3) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.4 . . ?
C7 N6 C10 111.5(9) . . ?
C7 N6 C14 123.0(16) . . ?
C10 N6 C14 125.6(17) . . ?
N8 C7 N6 106.4(10) . . ?
N8 C7 H7 126.7 . . ?
N6 C7 H7 126.9 . . ?
C7 N8 C9 110.4(10) . . ?
C7 N8 C29 126.9(12) . . ?
C9 N8 C29 122.6(11) . . ?
N8 C9 C10 107.7(10) . . ?
N8 C9 H9 126.2 . . ?
C10 C9 H9 126.0 . . ?
N6 C10 C9 103.8(10) . . ?
N6 C10 H10 127.9 . . ?
C9 C10 H10 128.1 . . ?
N8 C29 C30 108.9(9) . . ?
N8 C29 H29A 110.2 . . ?
C30 C29 H29A 109.8 . . ?
N8 C29 H29B 110.0 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C29 110.1(9) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 109.0(8) . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C31 112.1(8) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 109.2(8) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 114.6(9) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 114.0(9) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.6(9) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 112.9(8) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 113.0(9) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.0(10) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C45 N44 C48 109.0(10) . . ?
C45 N44 C14 126.1(16) . . ?
C48 N44 C14 124.8(18) . . ?
N46 C45 N44 108.8(11) . . ?
C45 N46 C47 108.5(10) . . ?
C45 N46 C49 125.9(12) . . ?
C47 N46 C49 125.4(11) . . ?
C48 C47 N46 107.7(10) . . ?
C47 C48 N44 105.3(10) . . ?
N46 C49 C50 113.5(9) . . ?
N46 C49 H49A 108.5 . . ?
C50 C49 H49A 108.9 . . ?
N46 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 109.4(8) . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 C52 108.0(8) . . ?
C50 C51 H51A 110.0 . . ?
C52 C51 H51A 110.2 . . ?
C50 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C53 C52 C51 110.9(8) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 112.6(9) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 114.6(9) . . ?
C53 C54 H54A 108.6 . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54B 108.6 . . ?
C55 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C54 116.1(9) . . ?
C56 C55 H55A 108.1 . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55B 108.4 . . ?
C54 C55 H55B 108.4 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 C57 114.3(9) . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56B 108.6 . . ?
C57 C56 H56B 108.5 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 115.7(9) . . ?
C58 C57 H57A 108.2 . . ?
C56 C57 H57A 108.1 . . ?
C58 C57 H57B 108.6 . . ?
C56 C57 H57B 108.5 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 115.4(9) . . ?
C59 C58 H58A 108.3 . . ?
C57 C58 H58A 108.2 . . ?
C59 C58 H58B 108.5 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C60 115.0(11) . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59A 108.7 . . ?
C58 C59 H59B 108.4 . . ?
C60 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.6 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 S1 O1 118.00(15) . . ?
O2 S1 N11 108.57(15) . . ?
O1 S1 N11 117.29(16) . . ?
O2 S1 C41 103.44(16) . . ?
O1 S1 C41 104.13(16) . . ?
N11 S1 C41 103.18(16) . . ?
O3 S2 O4 119.20(17) . . ?
O3 S2 N11 116.26(16) . . ?
O4 S2 N11 107.51(17) . . ?
O3 S2 C42 104.55(18) . . ?
O4 S2 C42 103.97(18) . . ?
N11 S2 C42 103.32(17) . . ?
S1 N11 S2 124.50(19) . . ?
F1 C41 F3 109.9(3) . . ?
F1 C41 F2 108.4(3) . . ?
F3 C41 F2 107.3(3) . . ?
F1 C41 S1 111.8(2) . . ?
F3 C41 S1 110.3(2) . . ?
F2 C41 S1 109.0(2) . . ?
F6 C42 F5 108.8(3) . . ?
F6 C42 F4 109.0(4) . . ?
F5 C42 F4 108.3(3) . . ?
F6 C42 S2 109.0(3) . . ?
F5 C42 S2 110.2(3) . . ?
F4 C42 S2 111.5(3) . . ?
O6 S3 O5 119.6(2) . . ?
O6 S3 N12 115.8(2) . . ?
O5 S3 N12 107.6(2) . . ?
O6 S3 C43 104.3(2) . . ?
O5 S3 C43 103.4(2) . . ?
N12 S3 C43 104.1(2) . . ?
O8 S4 O7 117.6(2) . . ?
O8 S4 N12 117.5(2) . . ?
O7 S4 N12 108.6(2) . . ?
O8 S4 C44 103.4(2) . . ?
O7 S4 C44 104.0(2) . . ?
N12 S4 C44 103.6(2) . . ?
S4 N12 S3 124.6(3) . . ?
F8 C43 F7 108.3(4) . . ?
F8 C43 F9 108.4(4) . . ?
F7 C43 F9 108.5(4) . . ?
F8 C43 S3 109.9(3) . . ?
F7 C43 S3 111.7(3) . . ?
F9 C43 S3 110.0(3) . . ?
F12 C44 F11 108.6(4) . . ?
F12 C44 F10 108.8(4) . . ?
F11 C44 F10 109.0(5) . . ?
F12 C44 S4 109.7(4) . . ?
F11 C44 S4 109.9(3) . . ?
F10 C44 S4 110.8(4) . . ?

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
C5 N1 C2 N3 0.2(4) . . . . ?
C11 N1 C2 N3 179.8(3) . . . . ?
N1 C2 N3 C4 -0.2(4) . . . . ?
N1 C2 N3 C17 179.4(3) . . . . ?
C2 N3 C4 C5 0.1(4) . . . . ?
C17 N3 C4 C5 -179.5(3) . . . . ?
N3 C4 C5 N1 0.0(4) . . . . ?
C2 N1 C5 C4 -0.1(4) . . . . ?
C11 N1 C5 C4 -179.7(3) . . . . ?
C2 N3 C17 C18 -37.7(5) . . . . ?
C4 N3 C17 C18 141.8(3) . . . . ?
N3 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 -175.2(3) . . . . ?
C18 C19 C20 C21 173.8(3) . . . . ?
C19 C20 C21 C22 -176.6(4) . . . . ?
C20 C21 C22 C23 179.0(4) . . . . ?
C21 C22 C23 C24 179.2(4) . . . . ?
C22 C23 C24 C25 178.8(4) . . . . ?
C23 C24 C25 C26 -178.7(5) . . . . ?
C24 C25 C26 C27 -178.4(5) . . . . ?
C25 C26 C27 C28 -177.7(5) . . . . ?
C2 N1 C11 C16 -40.2(5) . . . . ?
C5 N1 C11 C16 139.3(4) . . . . ?
C2 N1 C11 C12 139.9(4) . . . . ?
C5 N1 C11 C12 -40.6(5) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
N1 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C12 C13 C14 N44 -176(2) . . . . ?
C12 C13 C14 N6 176(2) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
N44 C14 C15 C16 176(2) . . . . ?
N6 C14 C15 C16 -177(2) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
N1 C11 C16 C15 179.9(3) . . . . ?
C14 C15 C16 C11 0.4(5) . . . . ?
C13 C14 N6 C7 42(6) . . . . ?
C15 C14 N6 C7 -142(4) . . . . ?
N44 C14 N6 C7 -2(24) . . . . ?
C13 C14 N6 C10 -138(4) . . . . ?
C15 C14 N6 C10 38(6) . . . . ?
N44 C14 N6 C10 178(32) . . . . ?
C10 N6 C7 N8 3(6) . . . . ?
C14 N6 C7 N8 -176(4) . . . . ?
N6 C7 N8 C9 -4(5) . . . . ?
N6 C7 N8 C29 178(3) . . . . ?
C7 N8 C9 C10 4(4) . . . . ?
C29 N8 C9 C10 -178(3) . . . . ?
C7 N6 C10 C9 -1(6) . . . . ?
C14 N6 C10 C9 179(4) . . . . ?
N8 C9 C10 N6 -2(4) . . . . ?
C7 N8 C29 C30 37(4) . . . . ?
C9 N8 C29 C30 -141(2) . . . . ?
N8 C29 C30 C31 -176.5(12) . . . . ?
C29 C30 C31 C32 179.4(9) . . . . ?
C30 C31 C32 C33 -168.4(9) . . . . ?
C31 C32 C33 C34 178.4(9) . . . . ?
C32 C33 C34 C35 -176.1(9) . . . . ?
C33 C34 C35 C36 -179.6(9) . . . . ?
C34 C35 C36 C37 -179.4(10) . . . . ?
C35 C36 C37 C38 -179.6(9) . . . . ?
C36 C37 C38 C39 179.4(10) . . . . ?
C37 C38 C39 C40 -179.9(11) . . . . ?
C13 C14 N44 C45 39(6) . . . . ?
C15 C14 N44 C45 -138(5) . . . . ?
N6 C14 N44 C45 178(33) . . . . ?
C13 C14 N44 C48 -140(4) . . . . ?
C15 C14 N44 C48 43(6) . . . . ?
N6 C14 N44 C48 0(24) . . . . ?
C48 N44 C45 N46 -6(6) . . . . ?
C14 N44 C45 N46 176(4) . . . . ?
N44 C45 N46 C47 8(5) . . . . ?
N44 C45 N46 C49 -176(4) . . . . ?
C45 N46 C47 C48 -7(4) . . . . ?
C49 N46 C47 C48 177(3) . . . . ?
N46 C47 C48 N44 4(4) . . . . ?
C45 N44 C48 C47 1(6) . . . . ?
C14 N44 C48 C47 180(4) . . . . ?
C45 N46 C49 C50 37(4) . . . . ?
C47 N46 C49 C50 -148(2) . . . . ?
N46 C49 C50 C51 178.5(13) . . . . ?
C49 C50 C51 C52 171.7(9) . . . . ?
C50 C51 C52 C53 -177.0(8) . . . . ?
C51 C52 C53 C54 173.3(9) . . . . ?
C52 C53 C54 C55 179.2(9) . . . . ?
C53 C54 C55 C56 176.7(10) . . . . ?
C54 C55 C56 C57 176.4(10) . . . . ?
C55 C56 C57 C58 179.3(10) . . . . ?
C56 C57 C58 C59 179.5(10) . . . . ?
C57 C58 C59 C60 174.9(11) . . . . ?
O2 S1 N11 S2 161.2(2) . . . . ?
O1 S1 N11 S2 24.3(3) . . . . ?
C41 S1 N11 S2 -89.5(2) . . . . ?
O3 S2 N11 S1 21.4(3) . . . . ?
O4 S2 N11 S1 158.0(2) . . . . ?
C42 S2 N11 S1 -92.4(2) . . . . ?
O2 S1 C41 F1 55.3(3) . . . . ?
O1 S1 C41 F1 179.2(2) . . . . ?
N11 S1 C41 F1 -57.8(3) . . . . ?
O2 S1 C41 F3 177.9(2) . . . . ?
O1 S1 C41 F3 -58.2(3) . . . . ?
N11 S1 C41 F3 64.8(3) . . . . ?
O2 S1 C41 F2 -64.5(3) . . . . ?
O1 S1 C41 F2 59.4(3) . . . . ?
N11 S1 C41 F2 -177.6(2) . . . . ?
O3 S2 C42 F6 56.1(3) . . . . ?
O4 S2 C42 F6 -69.6(3) . . . . ?
N11 S2 C42 F6 178.2(3) . . . . ?
O3 S2 C42 F5 -63.2(3) . . . . ?
O4 S2 C42 F5 171.1(3) . . . . ?
N11 S2 C42 F5 58.9(3) . . . . ?
O3 S2 C42 F4 176.5(3) . . . . ?
O4 S2 C42 F4 50.8(3) . . . . ?
N11 S2 C42 F4 -61.4(3) . . . . ?
O8 S4 N12 S3 23.3(5) . . . . ?
O7 S4 N12 S3 159.9(3) . . . . ?
C44 S4 N12 S3 -90.0(4) . . . . ?
O6 S3 N12 S4 22.0(5) . . . . ?
O5 S3 N12 S4 158.8(3) . . . . ?
C43 S3 N12 S4 -91.8(4) . . . . ?
O6 S3 C43 F8 56.3(4) . . . . ?
O5 S3 C43 F8 -69.5(4) . . . . ?
N12 S3 C43 F8 178.1(3) . . . . ?
O6 S3 C43 F7 176.5(4) . . . . ?
O5 S3 C43 F7 50.7(4) . . . . ?
N12 S3 C43 F7 -61.7(4) . . . . ?
O6 S3 C43 F9 -62.9(4) . . . . ?
O5 S3 C43 F9 171.3(3) . . . . ?
N12 S3 C43 F9 58.9(4) . . . . ?
O8 S4 C44 F12 59.9(4) . . . . ?
O7 S4 C44 F12 -63.5(4) . . . . ?
N12 S4 C44 F12 -177.0(4) . . . . ?
O8 S4 C44 F11 -59.5(4) . . . . ?
O7 S4 C44 F11 177.1(3) . . . . ?
N12 S4 C44 F11 63.6(4) . . . . ?
O8 S4 C44 F10 180.0(4) . . . . ?
O7 S4 C44 F10 56.6(4) . . . . ?
N12 S4 C44 F10 -56.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        72.56
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.176