# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 936526'
_audit_update_record             
;
2013-04-29 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H38 F4 N8 O6 S2'
_chemical_formula_weight         1011.02

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.8051(5)
_cell_length_b                   12.8767(5)
_cell_length_c                   15.6983(6)
_cell_angle_alpha                66.206(2)
_cell_angle_beta                 88.780(2)
_cell_angle_gamma                81.531(2)
_cell_volume                     2340.53(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      29.16

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26180
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7948
_reflns_number_gt                5439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.1000P)²+0.5740P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7948
_refine_ls_number_parameters     664
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_restrained_S_all      1.352
_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
C1A C 0.5740(3) 0.8176(4) 0.7537(3) 0.0591(11) Uani 1 1 d . . .
H1A H 0.6155 0.7959 0.8077 0.071 Uiso 1 1 calc R . .
C2A C 0.5263(3) 0.9287(4) 0.7067(3) 0.0582(11) Uani 1 1 d . . .
H2A H 0.5369 0.9837 0.7285 0.070 Uiso 1 1 calc R . .
C3A C 0.4627(3) 0.9609(3) 0.6276(3) 0.0550(10) Uani 1 1 d . . .
H3A H 0.4309 1.0369 0.5970 0.066 Uiso 1 1 calc R . .
C4A C 0.4461(3) 0.8802(3) 0.5935(3) 0.0460(9) Uani 1 1 d . . .
H4A H 0.4025 0.9014 0.5407 0.055 Uiso 1 1 calc R . .
C5A C 0.4947(3) 0.7691(3) 0.6385(2) 0.0364(8) Uani 1 1 d . . .
C6A C 0.4955(2) 0.6640(3) 0.6168(2) 0.0366(8) Uani 1 1 d . . .
C7A C 0.5737(3) 0.5736(3) 0.6951(3) 0.0453(9) Uani 1 1 d . . .
C8A C 0.5583(3) 0.7389(3) 0.7178(3) 0.0476(9) Uani 1 1 d . . .
C9A C 0.3878(2) 0.6258(3) 0.6233(2) 0.0373(8) Uani 1 1 d . . .
C10A C 0.3364(3) 0.6133(3) 0.5545(2) 0.0388(8) Uani 1 1 d . . .
C11A C 0.4789(3) 0.6612(3) 0.4603(2) 0.0412(8) Uani 1 1 d . . .
C12A C 0.6488(3) 0.7120(3) 0.4003(3) 0.0435(8) Uani 1 1 d . . .
C13A C 0.7466(3) 0.7398(4) 0.3468(3) 0.0536(10) Uani 1 1 d . . .
H13A H 0.7279 0.7899 0.2821 0.064 Uiso 1 1 calc R . .
H13B H 0.7895 0.6699 0.3490 0.064 Uiso 1 1 calc R . .
C14A C 0.8077(3) 0.7989(4) 0.3910(3) 0.0555(10) Uani 1 1 d . . .
H14A H 0.8763 0.8073 0.3637 0.067 Uiso 1 1 calc R . .
H14B H 0.7699 0.8751 0.3780 0.067 Uiso 1 1 calc R . .
C15A C 0.7214(3) 0.7327(3) 0.5374(3) 0.0449(9) Uani 1 1 d . . .
H15A H 0.6992 0.8068 0.5398 0.054 Uiso 1 1 calc R . .
H15B H 0.7308 0.6751 0.6009 0.054 Uiso 1 1 calc R . .
C16A C 0.6373(3) 0.7071(3) 0.4873(2) 0.0394(8) Uani 1 1 d . . .
C17A C 0.5358(2) 0.6779(3) 0.5232(2) 0.0369(8) Uani 1 1 d . . .
C18A C 0.3369(3) 0.6007(4) 0.7082(3) 0.0520(10) Uani 1 1 d . . .
C19A C 0.9019(3) 0.7714(4) 0.5344(3) 0.0571(10) Uani 1 1 d . . .
H19A H 0.9662 0.7728 0.5003 0.069 Uiso 1 1 calc R . .
H19B H 0.9181 0.7146 0.5976 0.069 Uiso 1 1 calc R . .
C20A C 0.8712(3) 0.8879(3) 0.5376(3) 0.0494(9) Uani 1 1 d . . .
C21A C 0.8848(3) 0.9896(4) 0.4650(3) 0.0541(10) Uani 1 1 d . . .
C22A C 0.8540(3) 1.0968(4) 0.4647(4) 0.0685(13) Uani 1 1 d . . .
H22A H 0.8648 1.1628 0.4135 0.082 Uiso 1 1 calc R . .
C23A C 0.8073(4) 1.1033(5) 0.5417(4) 0.0760(14) Uani 1 1 d . . .
H23A H 0.7850 1.1748 0.5428 0.091 Uiso 1 1 calc R . .
C24A C 0.7926(4) 1.0057(5) 0.6175(4) 0.0759(14) Uani 1 1 d . . .
H24A H 0.7613 1.0102 0.6702 0.091 Uiso 1 1 calc R . .
C25A C 0.8253(3) 0.9018(4) 0.6136(3) 0.0602(11) Uani 1 1 d . . .
C1B C 1.0207(3) 0.1473(3) 0.8875(3) 0.0495(9) Uani 1 1 d . . .
H1B H 1.0717 0.1242 0.9354 0.059 Uiso 1 1 calc R . .
C2B C 1.0105(3) 0.0798(4) 0.8390(3) 0.0634(12) Uani 1 1 d . . .
H2B H 1.0536 0.0091 0.8562 0.076 Uiso 1 1 calc R . .
C3B C 0.9377(3) 0.1158(4) 0.7661(3) 0.0620(12) Uani 1 1 d . . .
H3B H 0.9341 0.0701 0.7333 0.074 Uiso 1 1 calc R . .
C4B C 0.8699(3) 0.2180(4) 0.7403(3) 0.0566(11) Uani 1 1 d . . .
H4B H 0.8205 0.2421 0.6910 0.068 Uiso 1 1 calc R . .
C5B C 0.8783(3) 0.2833(3) 0.7905(2) 0.0424(8) Uani 1 1 d . . .
C6B C 0.8429(3) 0.4210(3) 0.8469(2) 0.0417(8) Uani 1 1 d . . .
C7B C 0.9415(2) 0.3384(3) 0.9045(2) 0.0358(8) Uani 1 1 d . . .
C8B C 0.9533(2) 0.2492(3) 0.8629(2) 0.0365(8) Uani 1 1 d . . .
C9B C 1.0362(2) 0.4027(3) 0.8891(2) 0.0373(8) Uani 1 1 d . . .
C10B C 1.0900(3) 0.4114(3) 0.9583(2) 0.0378(8) Uani 1 1 d . . .
C11B C 0.9815(3) 0.3031(3) 1.0686(2) 0.0392(8) Uani 1 1 d . . .
C12B C 0.8376(3) 0.2024(3) 1.1441(3) 0.0442(8) Uani 1 1 d . . .
C13B C 0.7590(3) 0.1372(4) 1.2083(3) 0.0577(11) Uani 1 1 d . . .
H13C H 0.7068 0.1895 1.2231 0.069 Uiso 1 1 calc R . .
H13D H 0.7946 0.0810 1.2659 0.069 Uiso 1 1 calc R . .
C14B C 0.7059(3) 0.0776(4) 1.1590(3) 0.0572(11) Uani 1 1 d . . .
H14C H 0.7561 0.0156 1.1550 0.069 Uiso 1 1 calc R . .
H14D H 0.6474 0.0446 1.1948 0.069 Uiso 1 1 calc R . .
C15B C 0.7538(3) 0.1963(3) 1.0050(3) 0.0449(9) Uani 1 1 d . . .
H15C H 0.7262 0.2611 0.9483 0.054 Uiso 1 1 calc R . .
H15D H 0.7866 0.1348 0.9881 0.054 Uiso 1 1 calc R . .
C16B C 0.8353(3) 0.2308(3) 1.0516(2) 0.0382(8) Uani 1 1 d . . .
C17B C 0.9200(2) 0.2914(3) 1.0059(2) 0.0336(7) Uani 1 1 d . . .
C18B C 1.0657(3) 0.4559(3) 0.7967(3) 0.0497(9) Uani 1 1 d . . .
C19B C 0.5904(3) 0.1175(4) 1.0248(3) 0.0552(10) Uani 1 1 d . . .
H19C H 0.5606 0.1803 0.9678 0.066 Uiso 1 1 calc R . .
H19D H 0.5334 0.0970 1.0673 0.066 Uiso 1 1 calc R . .
C20B C 0.6327(3) 0.0154(4) 1.0025(3) 0.0500(10) Uani 1 1 d . . .
C21B C 0.6381(4) -0.0965(4) 1.0653(3) 0.0649(12) Uani 1 1 d . . .
C22B C 0.6816(5) -0.1906(5) 1.0483(5) 0.0943(19) Uani 1 1 d . . .
H22B H 0.6843 -0.2650 1.0936 0.113 Uiso 1 1 calc R . .
C23B C 0.7200(5) -0.1704(7) 0.9636(6) 0.105(2) Uani 1 1 d . . .
H23B H 0.7505 -0.2327 0.9512 0.126 Uiso 1 1 calc R . .
C24B C 0.7163(4) -0.0627(7) 0.8951(5) 0.0937(19) Uani 1 1 d . . .
H24B H 0.7424 -0.0510 0.8367 0.112 Uiso 1 1 calc R . .
C25B C 0.6720(3) 0.0284(5) 0.9164(3) 0.0669(12) Uani 1 1 d . . .
F1A F 0.93497(19) 0.9837(2) 0.38974(17) 0.0710(7) Uani 1 1 d . . .
F2A F 0.8124(2) 0.8056(3) 0.68877(18) 0.0861(9) Uani 1 1 d . . .
F1B F 0.5943(3) -0.1148(3) 1.1485(2) 0.0973(10) Uani 1 1 d . . .
F2B F 0.6645(3) 0.1350(3) 0.8497(2) 0.0957(10) Uani 1 1 d . . .
N1A N 0.6022(3) 0.6233(3) 0.7498(3) 0.0589(10) Uani 1 1 d . . .
N2A N 0.2964(3) 0.5794(4) 0.7788(3) 0.0869(14) Uani 1 1 d . . .
N3A N 0.2400(2) 0.5844(3) 0.5570(2) 0.0519(8) Uani 1 1 d . . .
H3A1 H 0.2041 0.5716 0.6063 0.062 Uiso 1 1 calc R . .
H3A2 H 0.2138 0.5786 0.5094 0.062 Uiso 1 1 calc R . .
N4A N 0.8222(2) 0.7341(3) 0.4916(2) 0.0487(8) Uani 1 1 d . . .
N1B N 0.8157(3) 0.3853(3) 0.7820(2) 0.0472(8) Uani 1 1 d . . .
N2B N 1.0882(3) 0.4984(4) 0.7198(3) 0.0801(12) Uani 1 1 d . . .
N3B N 1.1758(2) 0.4636(3) 0.9504(2) 0.0485(8) Uani 1 1 d . . .
H3B1 H 1.2017 0.4960 0.8967 0.058 Uiso 1 1 calc R . .
H3B2 H 1.2046 0.4645 0.9991 0.058 Uiso 1 1 calc R . .
N4B N 0.6672(2) 0.1579(3) 1.0659(2) 0.0502(8) Uani 1 1 d . . .
O3 O 0.8891(4) 0.4930(4) 0.5495(3) 0.0893(11) Uani 1 1 d . . .
O1A O 0.6050(2) 0.4758(2) 0.7028(2) 0.0588(7) Uani 1 1 d . . .
O2A O 0.37837(18) 0.6323(2) 0.46981(17) 0.0491(6) Uani 1 1 d . . .
O1B O 0.7980(2) 0.5032(2) 0.8608(2) 0.0619(8) Uani 1 1 d . . .
O2B O 1.06726(18) 0.3617(2) 1.05010(16) 0.0443(6) Uani 1 1 d . . .
S1A S 0.53963(8) 0.68073(9) 0.35729(7) 0.0509(3) Uani 1 1 d . . .
S1B S 0.94356(8) 0.24525(9) 1.18130(6) 0.0480(3) Uani 1 1 d . . .
C26A C 0.5590(3) 0.4533(4) 0.0375(3) 0.0323(12) Uiso 0.765(8) 1 d PD . 1
O6A O 0.4793(14) 0.4320(15) -0.0118(12) 0.297(8) Uiso 0.765(8) 1 d PD . 1
C27A C 0.6335(10) 0.4987(11) -0.0340(8) 0.158(5) Uiso 0.765(8) 1 d P . 1
C27B C 0.6169(13) 0.6019(14) -0.0493(11) 0.048(5) Uiso 0.235(8) 1 d P A 2
O6B O 0.4700(19) 0.580(3) 0.069(2) 0.177(12) Uiso 0.235(8) 1 d PD A 2
C26B C 0.5402(8) 0.5505(9) 0.0238(7) 0.008(3) Uiso 0.235(8) 1 d PD A 2
H3N H 0.640(3) 0.582(4) 0.797(3) 0.059(13) Uiso 1 1 d . . .
H6N H 0.753(3) 0.415(3) 0.751(2) 0.038(9) Uiso 1 1 d . . .
H4O H 0.949(5) 0.479(5) 0.585(4) 0.11(2) Uiso 1 1 d . . .
H5O H 0.863(6) 0.577(6) 0.530(5) 0.15(3) Uiso 1 1 d . . .


_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
C1A C2A 1.369(6) . ?
C1A C8A 1.382(5) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.380(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.390(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.368(5) . ?
C4A H4A 0.9300 . ?
C5A C8A 1.387(5) . ?
C5A C6A 1.522(5) . ?
C6A C17A 1.497(5) . ?
C6A C9A 1.518(4) . ?
C6A C7A 1.557(5) . ?
C7A O1A 1.221(4) . ?
C7A N1A 1.343(5) . ?
C8A N1A 1.395(5) . ?
C9A C10A 1.352(4) . ?
C9A C18A 1.408(5) . ?
C10A N3A 1.336(4) . ?
C10A O2A 1.365(4) . ?
C11A C17A 1.341(4) . ?
C11A O2A 1.381(4) . ?
C11A S1A 1.720(4) . ?
C12A C16A 1.348(5) . ?
C12A C13A 1.500(5) . ?
C12A S1A 1.731(3) . ?
C13A C14A 1.516(5) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A N4A 1.458(5) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A N4A 1.463(4) . ?
C15A C16A 1.495(5) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17A 1.446(4) . ?
C18A N2A 1.159(5) . ?
C19A N4A 1.470(4) . ?
C19A C20A 1.514(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A C21A 1.378(6) . ?
C20A C25A 1.383(6) . ?
C21A F1A 1.358(5) . ?
C21A C22A 1.377(6) . ?
C22A C23A 1.365(7) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.373(7) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.368(7) . ?
C24A H24A 0.9300 . ?
C25A F2A 1.351(5) . ?
C1B C8B 1.374(5) . ?
C1B C2B 1.386(5) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.373(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.378(6) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.379(5) . ?
C4B H4B 0.9300 . ?
C5B C8B 1.388(5) . ?
C5B N1B 1.393(5) . ?
C6B O1B 1.226(4) . ?
C6B N1B 1.346(4) . ?
C6B C7B 1.555(5) . ?
C7B C17B 1.493(4) . ?
C7B C8B 1.523(4) . ?
C7B C9B 1.528(4) . ?
C9B C10B 1.350(4) . ?
C9B C18B 1.403(5) . ?
C10B N3B 1.348(4) . ?
C10B O2B 1.365(4) . ?
C11B C17B 1.341(4) . ?
C11B O2B 1.383(4) . ?
C11B S1B 1.710(3) . ?
C12B C16B 1.346(5) . ?
C12B C13B 1.502(5) . ?
C12B S1B 1.733(3) . ?
C13B C14B 1.520(5) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B N4B 1.454(5) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B N4B 1.456(4) . ?
C15B C16B 1.501(4) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.437(4) . ?
C18B N2B 1.157(5) . ?
C19B N4B 1.450(4) . ?
C19B C20B 1.516(5) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B C21B 1.371(6) . ?
C20B C25B 1.386(6) . ?
C21B F1B 1.355(5) . ?
C21B C22B 1.381(7) . ?
C22B C23B 1.345(9) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.364(9) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.388(7) . ?
C24B H24B 0.9300 . ?
C25B F2B 1.340(6) . ?
N1A H3N 0.83(4) . ?
N3A H3A1 0.8600 . ?
N3A H3A2 0.8600 . ?
N1B H6N 0.89(4) . ?
N3B H3B1 0.8600 . ?
N3B H3B2 0.8600 . ?
O3 H4O 0.90(6) . ?
O3 H5O 1.00(7) . ?
C26A O6A 1.378(17) 2_665 ?
C26A O6A 1.416(14) . ?
C26A C27A 1.449(13) . ?
C26A C26A 1.876(8) 2_665 ?
O6A C26A 1.378(17) 2_665 ?
O6A C27A 1.87(2) 2_665 ?
C27A O6A 1.87(2) 2_665 ?
C27B C26B 1.50(2) . ?
O6B C26B 1.242(18) . ?

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
C2A C1A C8A 117.5(4) . . ?
C2A C1A H1A 121.2 . . ?
C8A C1A H1A 121.2 . . ?
C1A C2A C3A 121.5(4) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C2A C3A C4A 120.1(4) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 119.2(4) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C8A 119.5(3) . . ?
C4A C5A C6A 131.6(3) . . ?
C8A C5A C6A 108.9(3) . . ?
C17A C6A C9A 107.4(3) . . ?
C17A C6A C5A 114.2(3) . . ?
C9A C6A C5A 113.2(3) . . ?
C17A C6A C7A 110.1(3) . . ?
C9A C6A C7A 111.0(3) . . ?
C5A C6A C7A 100.9(3) . . ?
O1A C7A N1A 126.8(4) . . ?
O1A C7A C6A 125.1(3) . . ?
N1A C7A C6A 108.1(3) . . ?
C1A C8A C5A 122.0(4) . . ?
C1A C8A N1A 128.4(4) . . ?
C5A C8A N1A 109.6(3) . . ?
C10A C9A C18A 116.8(3) . . ?
C10A C9A C6A 125.6(3) . . ?
C18A C9A C6A 117.6(3) . . ?
N3A C10A C9A 126.9(3) . . ?
N3A C10A O2A 110.6(3) . . ?
C9A C10A O2A 122.5(3) . . ?
C17A C11A O2A 126.9(3) . . ?
C17A C11A S1A 115.0(2) . . ?
O2A C11A S1A 118.2(2) . . ?
C16A C12A C13A 123.5(3) . . ?
C16A C12A S1A 113.0(3) . . ?
C13A C12A S1A 123.4(3) . . ?
C12A C13A C14A 107.8(3) . . ?
C12A C13A H13A 110.1 . . ?
C14A C13A H13A 110.1 . . ?
C12A C13A H13B 110.1 . . ?
C14A C13A H13B 110.1 . . ?
H13A C13A H13B 108.5 . . ?
N4A C14A C13A 111.5(3) . . ?
N4A C14A H14A 109.3 . . ?
C13A C14A H14A 109.3 . . ?
N4A C14A H14B 109.3 . . ?
C13A C14A H14B 109.3 . . ?
H14A C14A H14B 108.0 . . ?
N4A C15A C16A 111.8(3) . . ?
N4A C15A H15A 109.3 . . ?
C16A C15A H15A 109.3 . . ?
N4A C15A H15B 109.3 . . ?
C16A C15A H15B 109.3 . . ?
H15A C15A H15B 107.9 . . ?
C12A C16A C17A 112.4(3) . . ?
C12A C16A C15A 122.0(3) . . ?
C17A C16A C15A 125.6(3) . . ?
C11A C17A C16A 110.3(3) . . ?
C11A C17A C6A 122.2(3) . . ?
C16A C17A C6A 127.5(3) . . ?
N2A C18A C9A 179.0(5) . . ?
N4A C19A C20A 115.6(3) . . ?
N4A C19A H19A 108.4 . . ?
C20A C19A H19A 108.4 . . ?
N4A C19A H19B 108.4 . . ?
C20A C19A H19B 108.4 . . ?
H19A C19A H19B 107.4 . . ?
C21A C20A C25A 113.8(4) . . ?
C21A C20A C19A 123.4(4) . . ?
C25A C20A C19A 122.8(4) . . ?
F1A C21A C22A 117.6(4) . . ?
F1A C21A C20A 117.8(4) . . ?
C22A C21A C20A 124.6(4) . . ?
C23A C22A C21A 117.9(5) . . ?
C23A C22A H22A 121.0 . . ?
C21A C22A H22A 121.0 . . ?
C22A C23A C24A 120.9(5) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
C25A C24A C23A 118.3(5) . . ?
C25A C24A H24A 120.9 . . ?
C23A C24A H24A 120.9 . . ?
F2A C25A C24A 118.3(4) . . ?
F2A C25A C20A 117.3(4) . . ?
C24A C25A C20A 124.4(4) . . ?
C8B C1B C2B 118.3(4) . . ?
C8B C1B H1B 120.9 . . ?
C2B C1B H1B 120.9 . . ?
C3B C2B C1B 120.9(4) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C2B C3B C4B 121.5(4) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C3B C4B C5B 117.4(4) . . ?
C3B C4B H4B 121.3 . . ?
C5B C4B H4B 121.3 . . ?
C4B C5B C8B 121.7(4) . . ?
C4B C5B N1B 128.4(3) . . ?
C8B C5B N1B 109.9(3) . . ?
O1B C6B N1B 126.8(3) . . ?
O1B C6B C7B 124.5(3) . . ?
N1B C6B C7B 108.6(3) . . ?
C17B C7B C8B 113.9(3) . . ?
C17B C7B C9B 108.5(3) . . ?
C8B C7B C9B 113.3(3) . . ?
C17B C7B C6B 110.2(3) . . ?
C8B C7B C6B 100.5(3) . . ?
C9B C7B C6B 110.1(3) . . ?
C1B C8B C5B 120.3(3) . . ?
C1B C8B C7B 130.8(3) . . ?
C5B C8B C7B 108.9(3) . . ?
C10B C9B C18B 119.8(3) . . ?
C10B C9B C7B 123.8(3) . . ?
C18B C9B C7B 116.4(3) . . ?
N3B C10B C9B 127.1(3) . . ?
N3B C10B O2B 109.2(3) . . ?
C9B C10B O2B 123.7(3) . . ?
C17B C11B O2B 126.5(3) . . ?
C17B C11B S1B 115.3(2) . . ?
O2B C11B S1B 118.1(2) . . ?
C16B C12B C13B 123.7(3) . . ?
C16B C12B S1B 112.5(3) . . ?
C13B C12B S1B 123.7(3) . . ?
C12B C13B C14B 107.8(3) . . ?
C12B C13B H13C 110.1 . . ?
C14B C13B H13C 110.1 . . ?
C12B C13B H13D 110.1 . . ?
C14B C13B H13D 110.1 . . ?
H13C C13B H13D 108.5 . . ?
N4B C14B C13B 110.8(3) . . ?
N4B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
N4B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
N4B C15B C16B 111.4(3) . . ?
N4B C15B H15C 109.3 . . ?
C16B C15B H15C 109.3 . . ?
N4B C15B H15D 109.3 . . ?
C16B C15B H15D 109.3 . . ?
H15C C15B H15D 108.0 . . ?
C12B C16B C17B 113.0(3) . . ?
C12B C16B C15B 121.6(3) . . ?
C17B C16B C15B 125.4(3) . . ?
C11B C17B C16B 109.9(3) . . ?
C11B C17B C7B 122.0(3) . . ?
C16B C17B C7B 128.1(3) . . ?
N2B C18B C9B 178.2(4) . . ?
N4B C19B C20B 115.3(3) . . ?
N4B C19B H19C 108.4 . . ?
C20B C19B H19C 108.4 . . ?
N4B C19B H19D 108.4 . . ?
C20B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C21B C20B C25B 114.3(4) . . ?
C21B C20B C19B 123.6(4) . . ?
C25B C20B C19B 122.1(4) . . ?
F1B C21B C20B 117.0(4) . . ?
F1B C21B C22B 118.4(5) . . ?
C20B C21B C22B 124.6(5) . . ?
C23B C22B C21B 117.2(6) . . ?
C23B C22B H22B 121.4 . . ?
C21B C22B H22B 121.4 . . ?
C22B C23B C24B 123.1(6) . . ?
C22B C23B H23B 118.5 . . ?
C24B C23B H23B 118.5 . . ?
C23B C24B C25B 117.0(6) . . ?
C23B C24B H24B 121.5 . . ?
C25B C24B H24B 121.5 . . ?
F2B C25B C20B 117.9(4) . . ?
F2B C25B C24B 118.4(5) . . ?
C20B C25B C24B 123.7(5) . . ?
C7A N1A C8A 112.5(3) . . ?
C7A N1A H3N 117(3) . . ?
C8A N1A H3N 131(3) . . ?
C10A N3A H3A1 120.0 . . ?
C10A N3A H3A2 120.0 . . ?
H3A1 N3A H3A2 120.0 . . ?
C14A N4A C15A 111.3(3) . . ?
C14A N4A C19A 113.5(3) . . ?
C15A N4A C19A 112.0(3) . . ?
C6B N1B C5B 111.9(3) . . ?
C6B N1B H6N 120(2) . . ?
C5B N1B H6N 126(2) . . ?
C10B N3B H3B1 120.0 . . ?
C10B N3B H3B2 120.0 . . ?
H3B1 N3B H3B2 120.0 . . ?
C19B N4B C14B 113.9(3) . . ?
C19B N4B C15B 112.6(3) . . ?
C14B N4B C15B 111.5(3) . . ?
H4O O3 H5O 105(5) . . ?
C10A O2A C11A 115.3(2) . . ?
C10B O2B C11B 115.4(2) . . ?
C11A S1A C12A 89.29(16) . . ?
C11B S1B C12B 89.26(16) . . ?
O6A C26A O6A 95.7(9) 2_665 . ?
O6A C26A C27A 82.7(9) 2_665 . ?
O6A C26A C27A 102.4(9) . . ?
O6A C26A C26A 48.7(6) 2_665 2_665 ?
O6A C26A C26A 47.0(7) . 2_665 ?
C27A C26A C26A 94.0(6) . 2_665 ?
C26A O6A C26A 84.3(9) 2_665 . ?
C26A O6A C27A 50.3(7) 2_665 2_665 ?
C26A O6A C27A 95.3(10) . 2_665 ?
C26A C27A O6A 47.0(7) . 2_665 ?
O6B C26B C27B 139.8(17) . . ?

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
C8A C1A C2A C3A 1.5(6) . . . . ?
C1A C2A C3A C4A -0.3(6) . . . . ?
C2A C3A C4A C5A -0.9(5) . . . . ?
C3A C4A C5A C8A 0.9(5) . . . . ?
C3A C4A C5A C6A -177.5(3) . . . . ?
C4A C5A C6A C17A 58.2(5) . . . . ?
C8A C5A C6A C17A -120.3(3) . . . . ?
C4A C5A C6A C9A -65.1(5) . . . . ?
C8A C5A C6A C9A 116.4(3) . . . . ?
C4A C5A C6A C7A 176.3(3) . . . . ?
C8A C5A C6A C7A -2.3(3) . . . . ?
C17A C6A C7A O1A -54.1(4) . . . . ?
C9A C6A C7A O1A 64.7(5) . . . . ?
C5A C6A C7A O1A -175.0(4) . . . . ?
C17A C6A C7A N1A 124.0(3) . . . . ?
C9A C6A C7A N1A -117.2(3) . . . . ?
C5A C6A C7A N1A 3.0(4) . . . . ?
C2A C1A C8A C5A -1.5(6) . . . . ?
C2A C1A C8A N1A 176.4(4) . . . . ?
C4A C5A C8A C1A 0.4(5) . . . . ?
C6A C5A C8A C1A 179.1(3) . . . . ?
C4A C5A C8A N1A -177.9(3) . . . . ?
C6A C5A C8A N1A 0.8(4) . . . . ?
C17A C6A C9A C10A -3.3(5) . . . . ?
C5A C6A C9A C10A 123.7(4) . . . . ?
C7A C6A C9A C10A -123.6(4) . . . . ?
C17A C6A C9A C18A 176.4(3) . . . . ?
C5A C6A C9A C18A -56.6(4) . . . . ?
C7A C6A C9A C18A 56.0(4) . . . . ?
C18A C9A C10A N3A 3.2(6) . . . . ?
C6A C9A C10A N3A -177.1(3) . . . . ?
C18A C9A C10A O2A -178.4(3) . . . . ?
C6A C9A C10A O2A 1.3(5) . . . . ?
C16A C12A C13A C14A -19.3(5) . . . . ?
S1A C12A C13A C14A 161.8(3) . . . . ?
C12A C13A C14A N4A 50.5(4) . . . . ?
C13A C12A C16A C17A -179.6(3) . . . . ?
S1A C12A C16A C17A -0.5(4) . . . . ?
C13A C12A C16A C15A 1.8(5) . . . . ?
S1A C12A C16A C15A -179.1(3) . . . . ?
N4A C15A C16A C12A -14.2(5) . . . . ?
N4A C15A C16A C17A 167.4(3) . . . . ?
O2A C11A C17A C16A -179.9(3) . . . . ?
S1A C11A C17A C16A -0.9(4) . . . . ?
O2A C11A C17A C6A 1.4(6) . . . . ?
S1A C11A C17A C6A -179.7(2) . . . . ?
C12A C16A C17A C11A 0.9(4) . . . . ?
C15A C16A C17A C11A 179.5(3) . . . . ?
C12A C16A C17A C6A 179.6(3) . . . . ?
C15A C16A C17A C6A -1.9(6) . . . . ?
C9A C6A C17A C11A 2.0(4) . . . . ?
C5A C6A C17A C11A -124.5(3) . . . . ?
C7A C6A C17A C11A 122.9(3) . . . . ?
C9A C6A C17A C16A -176.5(3) . . . . ?
C5A C6A C17A C16A 57.0(4) . . . . ?
C7A C6A C17A C16A -55.6(4) . . . . ?
C10A C9A C18A N2A 147(24) . . . . ?
C6A C9A C18A N2A -33(24) . . . . ?
N4A C19A C20A C21A -85.5(4) . . . . ?
N4A C19A C20A C25A 93.6(5) . . . . ?
C25A C20A C21A F1A 176.2(3) . . . . ?
C19A C20A C21A F1A -4.7(5) . . . . ?
C25A C20A C21A C22A -1.6(5) . . . . ?
C19A C20A C21A C22A 177.5(3) . . . . ?
F1A C21A C22A C23A -177.5(3) . . . . ?
C20A C21A C22A C23A 0.4(6) . . . . ?
C21A C22A C23A C24A 0.8(6) . . . . ?
C22A C23A C24A C25A -0.6(7) . . . . ?
C23A C24A C25A F2A 179.0(4) . . . . ?
C23A C24A C25A C20A -0.9(7) . . . . ?
C21A C20A C25A F2A -178.0(3) . . . . ?
C19A C20A C25A F2A 2.8(5) . . . . ?
C21A C20A C25A C24A 1.9(6) . . . . ?
C19A C20A C25A C24A -177.3(4) . . . . ?
C8B C1B C2B C3B 2.4(6) . . . . ?
C1B C2B C3B C4B -2.2(7) . . . . ?
C2B C3B C4B C5B 0.2(6) . . . . ?
C3B C4B C5B C8B 1.4(6) . . . . ?
C3B C4B C5B N1B -175.9(4) . . . . ?
O1B C6B C7B C17B 53.7(5) . . . . ?
N1B C6B C7B C17B -125.2(3) . . . . ?
O1B C6B C7B C8B 174.2(4) . . . . ?
N1B C6B C7B C8B -4.7(4) . . . . ?
O1B C6B C7B C9B -66.0(5) . . . . ?
N1B C6B C7B C9B 115.1(3) . . . . ?
C2B C1B C8B C5B -0.8(6) . . . . ?
C2B C1B C8B C7B 177.2(4) . . . . ?
C4B C5B C8B C1B -1.1(5) . . . . ?
N1B C5B C8B C1B 176.6(3) . . . . ?
C4B C5B C8B C7B -179.5(3) . . . . ?
N1B C5B C8B C7B -1.8(4) . . . . ?
C17B C7B C8B C1B -56.6(5) . . . . ?
C9B C7B C8B C1B 68.2(5) . . . . ?
C6B C7B C8B C1B -174.4(4) . . . . ?
C17B C7B C8B C5B 121.6(3) . . . . ?
C9B C7B C8B C5B -113.7(3) . . . . ?
C6B C7B C8B C5B 3.8(3) . . . . ?
C17B C7B C9B C10B 1.0(4) . . . . ?
C8B C7B C9B C10B -126.6(4) . . . . ?
C6B C7B C9B C10B 121.7(4) . . . . ?
C17B C7B C9B C18B -178.1(3) . . . . ?
C8B C7B C9B C18B 54.3(4) . . . . ?
C6B C7B C9B C18B -57.4(4) . . . . ?
C18B C9B C10B N3B -3.0(6) . . . . ?
C7B C9B C10B N3B 177.9(3) . . . . ?
C18B C9B C10B O2B -179.5(3) . . . . ?
C7B C9B C10B O2B 1.5(5) . . . . ?
C16B C12B C13B C14B 18.9(5) . . . . ?
S1B C12B C13B C14B -159.0(3) . . . . ?
C12B C13B C14B N4B -50.4(4) . . . . ?
C13B C12B C16B C17B -179.1(3) . . . . ?
S1B C12B C16B C17B -1.0(4) . . . . ?
C13B C12B C16B C15B -1.5(5) . . . . ?
S1B C12B C16B C15B 176.6(3) . . . . ?
N4B C15B C16B C12B 14.6(5) . . . . ?
N4B C15B C16B C17B -168.1(3) . . . . ?
O2B C11B C17B C16B -176.5(3) . . . . ?
S1B C11B C17B C16B -0.1(4) . . . . ?
O2B C11B C17B C7B 2.9(5) . . . . ?
S1B C11B C17B C7B 179.2(2) . . . . ?
C12B C16B C17B C11B 0.8(4) . . . . ?
C15B C16B C17B C11B -176.7(3) . . . . ?
C12B C16B C17B C7B -178.5(3) . . . . ?
C15B C16B C17B C7B 4.0(5) . . . . ?
C8B C7B C17B C11B 124.3(3) . . . . ?
C9B C7B C17B C11B -3.0(4) . . . . ?
C6B C7B C17B C11B -123.7(3) . . . . ?
C8B C7B C17B C16B -56.5(4) . . . . ?
C9B C7B C17B C16B 176.2(3) . . . . ?
C6B C7B C17B C16B 55.5(4) . . . . ?
C10B C9B C18B N2B 173(17) . . . . ?
C7B C9B C18B N2B -8(17) . . . . ?
N4B C19B C20B C21B 87.2(5) . . . . ?
N4B C19B C20B C25B -91.2(5) . . . . ?
C25B C20B C21B F1B -175.5(3) . . . . ?
C19B C20B C21B F1B 5.9(5) . . . . ?
C25B C20B C21B C22B 2.2(6) . . . . ?
C19B C20B C21B C22B -176.3(4) . . . . ?
F1B C21B C22B C23B 176.8(4) . . . . ?
C20B C21B C22B C23B -0.9(7) . . . . ?
C21B C22B C23B C24B -0.9(8) . . . . ?
C22B C23B C24B C25B 1.0(8) . . . . ?
C21B C20B C25B F2B 176.6(3) . . . . ?
C19B C20B C25B F2B -4.8(5) . . . . ?
C21B C20B C25B C24B -2.0(6) . . . . ?
C19B C20B C25B C24B 176.5(4) . . . . ?
C23B C24B C25B F2B -178.1(4) . . . . ?
C23B C24B C25B C20B 0.5(7) . . . . ?
O1A C7A N1A C8A 175.2(4) . . . . ?
C6A C7A N1A C8A -2.8(4) . . . . ?
C1A C8A N1A C7A -176.8(4) . . . . ?
C5A C8A N1A C7A 1.3(5) . . . . ?
C13A C14A N4A C15A -66.8(4) . . . . ?
C13A C14A N4A C19A 165.8(3) . . . . ?
C16A C15A N4A C14A 45.6(4) . . . . ?
C16A C15A N4A C19A 173.8(3) . . . . ?
C20A C19A N4A C14A 70.4(4) . . . . ?
C20A C19A N4A C15A -56.6(5) . . . . ?
O1B C6B N1B C5B -174.8(4) . . . . ?
C7B C6B N1B C5B 4.0(4) . . . . ?
C4B C5B N1B C6B 176.0(4) . . . . ?
C8B C5B N1B C6B -1.5(4) . . . . ?
C20B C19B N4B C14B -67.2(4) . . . . ?
C20B C19B N4B C15B 61.0(5) . . . . ?
C13B C14B N4B C19B -163.2(3) . . . . ?
C13B C14B N4B C15B 68.0(4) . . . . ?
C16B C15B N4B C19B -176.5(3) . . . . ?
C16B C15B N4B C14B -47.0(4) . . . . ?
N3A C10A O2A C11A -179.1(3) . . . . ?
C9A C10A O2A C11A 2.3(5) . . . . ?
C17A C11A O2A C10A -3.7(5) . . . . ?
S1A C11A O2A C10A 177.4(2) . . . . ?
N3B C10B O2B C11B -179.0(3) . . . . ?
C9B C10B O2B C11B -2.0(5) . . . . ?
C17B C11B O2B C10B -0.2(5) . . . . ?
S1B C11B O2B C10B -176.4(2) . . . . ?
C17A C11A S1A C12A 0.6(3) . . . . ?
O2A C11A S1A C12A 179.6(3) . . . . ?
C16A C12A S1A C11A 0.0(3) . . . . ?
C13A C12A S1A C11A 179.1(3) . . . . ?
C17B C11B S1B C12B -0.4(3) . . . . ?
O2B C11B S1B C12B 176.3(3) . . . . ?
C16B C12B S1B C11B 0.8(3) . . . . ?
C13B C12B S1B C11B 178.8(3) . . . . ?
O6A C26A O6A C26A 0.000(1) 2_665 . . 2_665 ?
C27A C26A O6A C26A -83.8(9) . . . 2_665 ?
O6A C26A O6A C27A -49.1(7) 2_665 . . 2_665 ?
C27A C26A O6A C27A -132.9(6) . . . 2_665 ?
C26A C26A O6A C27A -49.1(7) 2_665 . . 2_665 ?
O6A C26A C27A O6A 94.3(10) . . . 2_665 ?
C26A C26A C27A O6A 47.5(6) 2_665 . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068
