# 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 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_date             2014-05-19T16:24:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H20 N5 O4 S3 Y, C10 H8 N2'
_chemical_formula_sum            'C25 H28 N7 O4 S3 Y'
_chemical_formula_weight         675.63
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6795(5)
_cell_length_b                   14.0922(6)
_cell_length_c                   15.6687(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3020.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1886
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.38

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1384
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_number            12585
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_number_total             6571
_reflns_number_gt                4438
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     375
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.312(9)
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.14632(4) 0.18770(4) 0.49582(4) 0.01872(14) Uani 1 d . .
S1 S -0.13686(15) 0.11764(15) 0.29267(12) 0.0421(5) Uani 1 d . .
S2 S 0.43525(13) 0.10769(14) 0.29780(11) 0.0326(5) Uani 1 d . .
S3 S -0.15355(15) 0.07562(13) 0.67367(11) 0.0349(4) Uani 1 d . .
O1 O 0.1464(3) 0.3090(3) 0.3917(2) 0.0262(9) Uani 1 d . .
H1 H 0.1335 0.2907 0.3365 0.031 Uiso 1 d . .
H2 H 0.2046 0.3493 0.3867 0.031 Uiso 1 d . .
O2 O 0.2868(3) 0.2917(3) 0.5205(2) 0.0281(11) Uani 1 d . .
H3 H 0.3439 0.2961 0.4838 0.034 Uiso 1 d . .
H4 H 0.3095 0.3102 0.5741 0.034 Uiso 1 d . .
O3 O 0.0979(3) 0.3211(3) 0.5682(3) 0.0344(12) Uani 1 d . .
H5 H 0.0445 0.3232 0.6017 0.041 Uiso 1 d . .
H6 H 0.1151 0.3758 0.5533 0.041 Uiso 1 d . .
O4 O 0.2098(3) 0.1494(3) 0.6309(3) 0.0253(10) Uani 1 d . .
H7 H 0.1746 0.1837 0.6754 0.03 Uiso 1 d A .
N1 N 0.0344(4) 0.1415(4) 0.3863(3) 0.0268(14) Uani 1 d . .
N2 N 0.2753(4) 0.1356(4) 0.4059(4) 0.0336(15) Uani 1 d . .
N3 N -0.0008(4) 0.1480(4) 0.5746(3) 0.0273(14) Uani 1 d . .
C1 C -0.0357(5) 0.1302(5) 0.3468(4) 0.0237(16) Uani 1 d . .
C2 C 0.3426(6) 0.1249(4) 0.3610(4) 0.0227(15) Uani 1 d . .
C3 C -0.0642(5) 0.1182(5) 0.6164(4) 0.0233(16) Uani 1 d . .
C41 C 0.2914(9) 0.1006(17) 0.6695(17) 0.042(5) Uani 0.6 d A 1
H41A H 0.2696 0.0369 0.6882 0.051 Uiso 0.6 calc A 1
H41B H 0.3122 0.136 0.721 0.051 Uiso 0.6 calc A 1
C51 C 0.3759(9) 0.0896(10) 0.6126(9) 0.045(4) Uani 0.6 d A 1
H51A H 0.4253 0.0498 0.6403 0.067 Uiso 0.6 calc A 1
H51B H 0.4039 0.1522 0.6002 0.067 Uiso 0.6 calc A 1
H51C H 0.3549 0.0597 0.5592 0.067 Uiso 0.6 calc A 1
C42 C 0.309(2) 0.122(4) 0.634(4) 0.066(9) Uiso 0.2 d A 2
H42A H 0.3496 0.1781 0.6484 0.079 Uiso 0.2 calc A 2
H42B H 0.3295 0.0985 0.5775 0.079 Uiso 0.2 calc A 2
C52 C 0.325(3) 0.046(3) 0.700(3) 0.066(9) Uiso 0.2 d A 2
H52A H 0.3954 0.0359 0.7072 0.099 Uiso 0.2 calc A 2
H52B H 0.2942 -0.0128 0.6806 0.099 Uiso 0.2 calc A 2
H52C H 0.2962 0.066 0.7541 0.099 Uiso 0.2 calc A 2
C43 C 0.278(3) 0.088(6) 0.670(8) 0.066(9) Uiso 0.2 d A 3
H43A H 0.2708 0.0243 0.6435 0.079 Uiso 0.2 calc A 3
H43B H 0.2609 0.0819 0.7308 0.079 Uiso 0.2 calc A 3
C53 C 0.384(3) 0.117(4) 0.663(3) 0.066(9) Uiso 0.2 d A 3
H53A H 0.4252 0.065 0.6837 0.099 Uiso 0.2 calc A 3
H53B H 0.3948 0.1735 0.6982 0.099 Uiso 0.2 calc A 3
H53C H 0.3996 0.1309 0.6036 0.099 Uiso 0.2 calc A 3
N4 N 0.1432(4) 0.0032(3) 0.5007(4) 0.0220(10) Uani 1 d . .
C6 C 0.1641(4) -0.0503(5) 0.4322(4) 0.0212(15) Uani 1 d . .
H6A H 0.1801 -0.0192 0.3802 0.025 Uiso 1 calc . .
C7 C 0.1634(4) -0.1480(4) 0.4337(4) 0.0204(15) Uani 1 d . .
H7A H 0.1781 -0.1823 0.3831 0.025 Uiso 1 calc . .
C8 C 0.1417(4) -0.1966(4) 0.5080(4) 0.0170(11) Uani 1 d . .
C9 C 0.1180(4) -0.1416(5) 0.5781(4) 0.0204(16) Uani 1 d . .
H9A H 0.1004 -0.1711 0.6304 0.024 Uiso 1 calc . .
C10 C 0.1200(4) -0.0427(5) 0.5722(4) 0.0198(16) Uani 1 d . .
H10A H 0.104 -0.0065 0.6214 0.024 Uiso 1 calc . .
N5 N 0.1337(4) -0.4987(3) 0.5241(3) 0.0263(13) Uani 1 d . .
C11 C 0.1179(4) -0.4540(5) 0.4503(5) 0.0269(18) Uani 1 d . .
H11A H 0.104 -0.4912 0.4012 0.032 Uiso 1 calc . .
C12 C 0.1206(4) -0.3561(5) 0.4416(4) 0.0227(16) Uani 1 d . .
H12A H 0.1085 -0.3274 0.3878 0.027 Uiso 1 calc . .
C13 C 0.1412(4) -0.3003(4) 0.5129(3) 0.0172(12) Uani 1 d . .
C14 C 0.1594(4) -0.3474(4) 0.5897(4) 0.0221(15) Uani 1 d . .
H14A H 0.1748 -0.3126 0.6399 0.026 Uiso 1 calc . .
C15 C 0.1549(5) -0.4452(4) 0.5918(4) 0.0268(15) Uani 1 d . .
H15A H 0.1675 -0.4762 0.6445 0.032 Uiso 1 calc . .
N6 N 0.1299(4) 0.2198(5) -0.2269(3) 0.0295(15) Uani 1 d . .
C16 C 0.0996(5) 0.1494(6) -0.1750(4) 0.0309(18) Uani 1 d . .
H16A H 0.0848 0.0894 -0.1995 0.037 Uiso 1 calc . .
C17 C 0.0889(4) 0.1606(5) -0.0876(4) 0.0224(17) Uani 1 d . .
H17A H 0.0681 0.1087 -0.0535 0.027 Uiso 1 calc . .
C18 C 0.1090(4) 0.2485(5) -0.0497(5) 0.0193(19) Uani 1 d . .
C19 C 0.1361(4) 0.3225(5) -0.1042(3) 0.0233(14) Uani 1 d . .
H19A H 0.1472 0.3845 -0.0824 0.028 Uiso 1 calc . .
C20 C 0.1465(5) 0.3038(5) -0.1909(3) 0.0268(14) Uani 1 d . .
H20A H 0.1668 0.3544 -0.2268 0.032 Uiso 1 calc . .
N7 N 0.1066(4) 0.2858(5) 0.2209(4) 0.0329(16) Uani 1 d . .
C21 C 0.0836(5) 0.3573(6) 0.1689(4) 0.0323(18) Uani 1 d . .
H21A H 0.0664 0.4167 0.1933 0.039 Uiso 1 calc . .
C22 C 0.0836(5) 0.3485(5) 0.0802(4) 0.0269(17) Uani 1 d . .
H22A H 0.069 0.4016 0.0451 0.032 Uiso 1 calc . .
C23 C 0.1054(4) 0.2616(5) 0.0442(5) 0.0225(19) Uani 1 d . .
C24 C 0.1279(4) 0.1875(6) 0.0985(4) 0.0280(16) Uani 1 d . .
H24A H 0.1436 0.1268 0.076 0.034 Uiso 1 calc . .
C25 C 0.1274(5) 0.2021(6) 0.1854(4) 0.0337(18) Uani 1 d . .
H25A H 0.1426 0.1502 0.2217 0.04 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O3 2.293(4) . ?
Y1 O4 2.350(4) . ?
Y1 O1 2.363(4) . ?
Y1 N2 2.374(6) . ?
Y1 N1 2.390(6) . ?
Y1 N3 2.426(5) . ?
Y1 O2 2.447(4) . ?
Y1 N4 2.602(4) . ?
S1 C1 1.633(7) . ?
S2 C2 1.626(8) . ?
S3 C3 1.631(7) . ?
O1 H1 0.92 . ?
O1 H2 0.9806 . ?
O2 H3 0.9719 . ?
O2 H4 0.933 . ?
O3 H5 0.8998 . ?
O3 H6 0.8391 . ?
O4 C43 1.41(3) . ?
O4 C42 1.41(3) . ?
O4 C41 1.445(12) . ?
O4 H7 0.9761 . ?
N1 C1 1.152(7) . ?
N2 C2 1.169(8) . ?
N3 C3 1.165(7) . ?
C41 C51 1.47(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C42 C52 1.50(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C43 C53 1.50(3) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
N4 C10 1.332(8) . ?
N4 C6 1.342(8) . ?
C6 C7 1.377(8) . ?
C6 H6A 0.95 . ?
C7 C8 1.383(8) . ?
C7 H7A 0.95 . ?
C8 C9 1.383(8) . ?
C8 C13 1.464(7) . ?
C9 C10 1.397(9) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
N5 C15 1.333(7) . ?
N5 C11 1.334(8) . ?
C11 C12 1.387(9) . ?
C11 H11A 0.95 . ?
C12 C13 1.395(8) . ?
C12 H12A 0.95 . ?
C13 C14 1.397(7) . ?
C14 C15 1.380(8) . ?
C14 H14A 0.95 . ?
C15 H15A 0.95 . ?
N6 C20 1.331(8) . ?
N6 C16 1.349(8) . ?
C16 C17 1.386(9) . ?
C16 H16A 0.95 . ?
C17 C18 1.401(8) . ?
C17 H17A 0.95 . ?
C18 C19 1.399(9) . ?
C18 C23 1.484(7) . ?
C19 C20 1.390(8) . ?
C19 H19A 0.95 . ?
C20 H20A 0.95 . ?
N7 C21 1.334(9) . ?
N7 C25 1.334(10) . ?
C21 C22 1.395(9) . ?
C21 H21A 0.95 . ?
C22 C23 1.381(9) . ?
C22 H22A 0.95 . ?
C23 C24 1.381(10) . ?
C24 C25 1.377(8) . ?
C24 H24A 0.95 . ?
C25 H25A 0.95 . ?

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
O3 Y1 O4 81.33(16) . . ?
O3 Y1 O1 75.44(15) . . ?
O4 Y1 O1 141.95(14) . . ?
O3 Y1 N2 139.61(18) . . ?
O4 Y1 N2 100.88(18) . . ?
O1 Y1 N2 79.29(18) . . ?
O3 Y1 N1 113.18(18) . . ?
O4 Y1 N1 145.15(17) . . ?
O1 Y1 N1 72.65(17) . . ?
N2 Y1 N1 88.03(19) . . ?
O3 Y1 N3 72.42(17) . . ?
O4 Y1 N3 78.19(16) . . ?
O1 Y1 N3 121.22(17) . . ?
N2 Y1 N3 147.87(19) . . ?
N1 Y1 N3 76.77(19) . . ?
O3 Y1 O2 69.99(14) . . ?
O4 Y1 O2 72.86(14) . . ?
O1 Y1 O2 71.06(14) . . ?
N2 Y1 O2 72.26(17) . . ?
N1 Y1 O2 141.20(16) . . ?
N3 Y1 O2 135.17(16) . . ?
O3 Y1 N4 143.13(16) . . ?
O4 Y1 N4 75.53(16) . . ?
O1 Y1 N4 138.03(16) . . ?
N2 Y1 N4 73.76(18) . . ?
N1 Y1 N4 74.83(18) . . ?
N3 Y1 N4 74.98(17) . . ?
O2 Y1 N4 127.35(15) . . ?
Y1 O1 H1 116.5 . . ?
Y1 O1 H2 118.3 . . ?
H1 O1 H2 104 . . ?
Y1 O2 H3 125.2 . . ?
Y1 O2 H4 124.8 . . ?
H3 O2 H4 104.3 . . ?
Y1 O3 H5 123.3 . . ?
Y1 O3 H6 122.3 . . ?
H5 O3 H6 111.1 . . ?
C43 O4 Y1 141(6) . . ?
C42 O4 Y1 117(2) . . ?
C41 O4 Y1 140.6(11) . . ?
C43 O4 H7 108.9 . . ?
C42 O4 H7 125.7 . . ?
C41 O4 H7 108.6 . . ?
Y1 O4 H7 110.3 . . ?
C1 N1 Y1 163.0(5) . . ?
C2 N2 Y1 169.3(5) . . ?
C3 N3 Y1 170.6(5) . . ?
N1 C1 S1 177.9(7) . . ?
N2 C2 S2 178.7(6) . . ?
N3 C3 S3 179.1(6) . . ?
O4 C41 C51 113.8(15) . . ?
O4 C41 H41A 108.8 . . ?
C51 C41 H41A 108.8 . . ?
O4 C41 H41B 108.8 . . ?
C51 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C42 C52 111(3) . . ?
O4 C42 H42A 109.4 . . ?
C52 C42 H42A 109.4 . . ?
O4 C42 H42B 109.4 . . ?
C52 C42 H42B 109.4 . . ?
H42A C42 H42B 108 . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C42 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C43 C53 116(4) . . ?
O4 C43 H43A 108.3 . . ?
C53 C43 H43A 108.3 . . ?
O4 C43 H43B 108.3 . . ?
C53 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C53 H53A 109.5 . . ?
C43 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C43 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C10 N4 C6 116.8(5) . . ?
C10 N4 Y1 120.9(4) . . ?
C6 N4 Y1 122.3(4) . . ?
N4 C6 C7 123.1(6) . . ?
N4 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C9 116.2(5) . . ?
C7 C8 C13 122.7(5) . . ?
C9 C8 C13 121.1(5) . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N4 C10 C9 122.9(6) . . ?
N4 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C15 N5 C11 117.2(5) . . ?
N5 C11 C12 123.4(7) . . ?
N5 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C14 117.3(5) . . ?
C12 C13 C8 121.4(5) . . ?
C14 C13 C8 121.3(5) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N5 C15 C14 123.8(6) . . ?
N5 C15 H15A 118.1 . . ?
C14 C15 H15A 118.1 . . ?
C20 N6 C16 116.9(6) . . ?
N6 C16 C17 122.9(7) . . ?
N6 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17A 120 . . ?
C18 C17 H17A 120 . . ?
C19 C18 C17 116.8(6) . . ?
C19 C18 C23 121.5(6) . . ?
C17 C18 C23 121.7(6) . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
N6 C20 C19 124.4(6) . . ?
N6 C20 H20A 117.8 . . ?
C19 C20 H20A 117.8 . . ?
C21 N7 C25 117.6(6) . . ?
N7 C21 C22 122.8(7) . . ?
N7 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C23 C22 C21 119.1(7) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 117.9(7) . . ?
C22 C23 C18 121.5(6) . . ?
C24 C23 C18 120.6(7) . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N7 C25 C24 123.1(7) . . ?
N7 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?

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
O1 H1 N7 0.92 1.85 2.751(7) 165.8 .
O1 H2 S3 0.98 2.4 3.344(4) 160.3 4_556
O2 H3 N3 0.97 2.44 3.374(7) 160.2 4_556
O2 H4 S1 0.93 2.43 3.361(4) 171.6 4_556
O3 H5 S2 0.9 2.38 3.220(4) 155.3 4_456
O3 H6 N5 0.84 1.84 2.677(7) 171.4 1_565
O4 H7 N6 0.98 1.73 2.674(7) 162.8 1_556
C6 H6A N2 0.95 2.57 3.057(8) 111.9 .
C9 H9A S2 0.95 2.81 3.551(6) 135.1 2
C10 H10A O4 0.95 2.63 3.111(8) 111.5 .
C12 H12A S1 0.95 2.96 3.696(7) 135.7 3_545
C15 H15A S3 0.95 2.95 3.686(6) 135.6 3_546
C16 H16A S2 0.95 2.79 3.678(8) 155.9 2_554
C20 H20A S1 0.95 2.9 3.543(7) 125.6 4
C21 H21A S1 0.95 3 3.789(8) 141.5 3

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987443'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_date             2014-05-19T22:16:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H20 N8 O6 S6 Y2, 3(C10 H8 N2), 2(C3 H8 O)'
_chemical_formula_sum            'C52 H60 N14 O8 S6 Y2'
_chemical_formula_weight         1379.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0003(12)
_cell_length_b                   15.3686(9)
_cell_length_c                   15.1311(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.679(2)
_cell_angle_gamma                90
_cell_volume                     3218.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1683
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.55

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1416
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.526187
_exptl_absorpt_correction_T_max  0.746154

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_number            9082
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_number_total             9082
_reflns_number_gt                6465
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9082
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.33553(3) -0.05133(3) 0.06642(3) 0.02191(11) Uani 1 d . .
S1 S 0.07038(12) -0.19803(10) 0.13840(14) 0.0490(4) Uani 1 d . .
S2 S 0.65065(10) -0.20772(8) 0.13639(11) 0.0343(3) Uani 1 d . .
S3 S 0.59159(11) 0.18847(10) 0.17993(11) 0.0418(4) Uani 1 d . .
O1 O 0.2784(3) -0.1542(2) -0.0558(2) 0.0289(7) Uani 1 d . .
H1 H 0.2655 -0.2109 -0.0536 0.035 Uiso 1 d . .
H2 H 0.308 -0.1632 -0.0928 0.035 Uiso 1 d . .
O2 O 0.2308(3) 0.0498(2) 0.0809(2) 0.0291(7) Uani 1 d . .
H3 H 0.2253 0.1003 0.0613 0.035 Uiso 1 d . .
H4 H 0.1991 0.0419 0.1221 0.035 Uiso 1 d . .
O3 O 0.2998(3) 0.0182(2) -0.0764(2) 0.0324(9) Uani 1 d . .
H5 H 0.2519 0.012 -0.132 0.039 Uiso 1 d . .
H6 H 0.3243 0.0741 -0.0885 0.039 Uiso 1 d . .
O4 O 0.1204(3) 0.0182(2) 0.1853(3) 0.0350(9) Uani 1 d . .
H7 H 0.0906 -0.0379 0.1716 0.042 Uiso 1 d . .
N1 N 0.2376(3) -0.1453(3) 0.1145(3) 0.0319(9) Uani 1 d . .
N2 N 0.4701(3) -0.1444(3) 0.1169(3) 0.0395(11) Uani 1 d . .
N3 N 0.4524(3) 0.0606(3) 0.0998(3) 0.0346(10) Uani 1 d . .
N4 N 0.3974(3) -0.0304(2) 0.2474(3) 0.0261(8) Uani 1 d . .
N5 N 0.2394(4) 0.6752(3) -0.0374(3) 0.0402(12) Uani 1 d . .
N6 N 0.2312(4) 0.2195(3) 0.0370(4) 0.0461(13) Uani 1 d . .
N7 N 0.1626(3) 0.0041(3) -0.2552(3) 0.0334(10) Uani 1 d . .
C1 C 0.1687(4) -0.1686(3) 0.1243(3) 0.0297(11) Uani 1 d . .
C2 C 0.5445(4) -0.1705(3) 0.1246(3) 0.0280(11) Uani 1 d . .
C3 C 0.5103(4) 0.1133(3) 0.1316(3) 0.0281(11) Uani 1 d . .
C4 C 0.4060(4) 0.0478(3) 0.2870(3) 0.0339(12) Uani 1 d . .
H4A H 0.3839 0.0966 0.2457 0.041 Uiso 1 calc . .
C5 C 0.4451(4) 0.0627(3) 0.3849(3) 0.0319(11) Uani 1 d . .
H5A H 0.449 0.1202 0.4091 0.038 Uiso 1 calc . .
C6 C 0.4783(4) -0.0068(3) 0.4472(3) 0.0252(10) Uani 1 d . .
C7 C 0.4672(5) -0.0882(3) 0.4060(4) 0.0423(14) Uani 1 d . .
H7A H 0.4869 -0.1384 0.4454 0.051 Uiso 1 calc . .
C8 C 0.4277(5) -0.0970(3) 0.3074(3) 0.0428(14) Uani 1 d . .
H8A H 0.4218 -0.1539 0.2812 0.051 Uiso 1 calc . .
C9 C 0.2029(5) 0.6204(4) -0.1106(4) 0.0422(15) Uani 1 d . .
H9A H 0.177 0.6438 -0.1736 0.051 Uiso 1 calc . .
C10 C 0.2004(5) 0.5308(4) -0.0998(4) 0.0432(15) Uani 1 d . .
H10A H 0.1745 0.4943 -0.1545 0.052 Uiso 1 calc . .
C11 C 0.2361(4) 0.4951(3) -0.0087(4) 0.0267(10) Uani 1 d . .
C12 C 0.2728(5) 0.5511(4) 0.0676(4) 0.0417(14) Uani 1 d . .
H12A H 0.2975 0.5295 0.1313 0.05 Uiso 1 calc . .
C13 C 0.2733(5) 0.6407(4) 0.0502(4) 0.0492(16) Uani 1 d . .
H13A H 0.299 0.6788 0.1036 0.059 Uiso 1 calc . .
C14 C 0.2904(7) 0.2719(4) 0.1032(5) 0.072(3) Uani 1 d . .
H14A H 0.3324 0.2467 0.1618 0.086 Uiso 1 calc . .
C15 C 0.2952(6) 0.3612(4) 0.0925(5) 0.069(3) Uani 1 d . .
H15A H 0.3389 0.3957 0.1427 0.083 Uiso 1 calc . .
C16 C 0.2350(4) 0.3991(3) 0.0072(4) 0.0301(11) Uani 1 d . .
C17 C 0.1770(4) 0.3446(3) -0.0624(4) 0.0346(11) Uani 1 d . .
H17A H 0.1366 0.3674 -0.123 0.041 Uiso 1 calc . .
C18 C 0.1767(4) 0.2557(3) -0.0449(4) 0.0393(13) Uani 1 d . .
H18A H 0.1351 0.2194 -0.0945 0.047 Uiso 1 calc . .
C19 C 0.1420(4) -0.0691(3) -0.3064(4) 0.0342(12) Uani 1 d . .
H19A H 0.1726 -0.1213 -0.2761 0.041 Uiso 1 calc . .
C20 C 0.0791(4) -0.0733(3) -0.4009(4) 0.0351(13) Uani 1 d . .
H20A H 0.0672 -0.1276 -0.4336 0.042 Uiso 1 calc . .
C21 C 0.0329(4) 0.0011(3) -0.4487(3) 0.0279(11) Uani 1 d . .
C22 C 0.0541(5) 0.0773(3) -0.3953(4) 0.0458(17) Uani 1 d . .
H22A H 0.0246 0.1305 -0.4237 0.055 Uiso 1 calc . .
C23 C 0.1180(5) 0.0755(4) -0.3009(4) 0.0465(17) Uani 1 d . .
H23A H 0.1312 0.1288 -0.2663 0.056 Uiso 1 calc . .
C24 C -0.0512(4) 0.0445(5) 0.1000(4) 0.0509(16) Uani 1 d . .
H24A H -0.0655 -0.0167 0.1074 0.076 Uiso 1 calc . .
H24B H -0.0417 0.0518 0.0399 0.076 Uiso 1 calc . .
H24C H -0.1053 0.0809 0.0988 0.076 Uiso 1 calc . .
C25 C 0.0386(4) 0.0711(4) 0.1823(4) 0.0391(13) Uani 1 d . .
H25A H 0.0284 0.0623 0.2432 0.047 Uiso 1 calc . .
C26 C 0.0652(6) 0.1637(4) 0.1765(5) 0.0611(19) Uani 1 d . .
H26A H 0.1249 0.1773 0.2312 0.092 Uiso 1 calc . .
H26B H 0.0131 0.2016 0.1777 0.092 Uiso 1 calc . .
H26C H 0.075 0.1731 0.1168 0.092 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O2 2.280(3) . ?
Y1 O3 2.281(3) . ?
Y1 O1 2.331(3) . ?
Y1 N2 2.348(5) . ?
Y1 N1 2.366(5) . ?
Y1 N3 2.368(4) . ?
Y1 N4 2.550(4) . ?
S1 C1 1.633(6) . ?
S2 C2 1.635(6) . ?
S3 C3 1.634(5) . ?
O1 H1 0.8949 . ?
O1 H2 0.8501 . ?
O2 H3 0.8221 . ?
O2 H4 0.9267 . ?
O3 H5 0.8755 . ?
O3 H6 0.9783 . ?
O4 C25 1.457(7) . ?
O4 H7 0.9567 . ?
N1 C1 1.155(7) . ?
N2 C2 1.150(7) . ?
N3 C3 1.148(6) . ?
N4 C4 1.326(6) . ?
N4 C8 1.327(6) . ?
N5 C9 1.330(7) . ?
N5 C13 1.333(7) . ?
N6 C18 1.317(7) . ?
N6 C14 1.325(9) . ?
N7 C23 1.333(7) . ?
N7 C19 1.333(6) . ?
C4 C5 1.386(6) . ?
C4 H4A 0.95 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.379(7) . ?
C6 C6 1.488(9) 3_656 ?
C7 C8 1.383(7) . ?
C7 H7A 0.95 . ?
C8 H8A 0.95 . ?
C9 C10 1.389(8) . ?
C9 H9A 0.95 . ?
C10 C11 1.385(8) . ?
C10 H10A 0.95 . ?
C11 C12 1.374(7) . ?
C11 C16 1.496(7) . ?
C12 C13 1.402(8) . ?
C12 H12A 0.95 . ?
C13 H13A 0.95 . ?
C14 C15 1.386(9) . ?
C14 H14A 0.95 . ?
C15 C16 1.387(8) . ?
C15 H15A 0.95 . ?
C16 C17 1.364(7) . ?
C17 C18 1.391(7) . ?
C17 H17A 0.95 . ?
C18 H18A 0.95 . ?
C19 C20 1.378(7) . ?
C19 H19A 0.95 . ?
C20 C21 1.387(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.388(7) . ?
C21 C21 1.485(9) 3_554 ?
C22 C23 1.380(7) . ?
C22 H22A 0.95 . ?
C23 H23A 0.95 . ?
C24 C25 1.496(8) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.490(8) . ?
C25 H25A 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?

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
O2 Y1 O3 81.52(13) . . ?
O2 Y1 O1 118.83(12) . . ?
O3 Y1 O1 71.71(12) . . ?
O2 Y1 N2 157.19(14) . . ?
O3 Y1 N2 116.87(17) . . ?
O1 Y1 N2 81.50(14) . . ?
O2 Y1 N1 81.59(14) . . ?
O3 Y1 N1 129.06(14) . . ?
O1 Y1 N1 75.40(14) . . ?
N2 Y1 N1 94.94(17) . . ?
O2 Y1 N3 88.01(15) . . ?
O3 Y1 N3 75.27(13) . . ?
O1 Y1 N3 132.66(15) . . ?
N2 Y1 N3 84.27(17) . . ?
N1 Y1 N3 150.99(15) . . ?
O2 Y1 N4 77.87(12) . . ?
O3 Y1 N4 144.40(12) . . ?
O1 Y1 N4 143.89(12) . . ?
N2 Y1 N4 79.41(15) . . ?
N1 Y1 N4 76.05(14) . . ?
N3 Y1 N4 75.30(14) . . ?
Y1 O1 H1 130.4 . . ?
Y1 O1 H2 120.5 . . ?
H1 O1 H2 92.4 . . ?
Y1 O2 H3 125.8 . . ?
Y1 O2 H4 121.8 . . ?
H3 O2 H4 111.1 . . ?
Y1 O3 H5 131.7 . . ?
Y1 O3 H6 128.3 . . ?
H5 O3 H6 98.2 . . ?
C25 O4 H7 100.3 . . ?
C1 N1 Y1 157.0(4) . . ?
C2 N2 Y1 157.7(5) . . ?
C3 N3 Y1 168.4(4) . . ?
C4 N4 C8 116.2(4) . . ?
C4 N4 Y1 122.1(3) . . ?
C8 N4 Y1 121.6(3) . . ?
C9 N5 C13 117.0(5) . . ?
C18 N6 C14 116.5(5) . . ?
C23 N7 C19 115.8(4) . . ?
N1 C1 S1 178.1(5) . . ?
N2 C2 S2 179.6(5) . . ?
N3 C3 S3 178.1(5) . . ?
N4 C4 C5 124.0(4) . . ?
N4 C4 H4A 118 . . ?
C5 C4 H4A 118 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 116.2(4) . . ?
C7 C6 C6 122.7(5) . 3_656 ?
C5 C6 C6 121.1(5) . 3_656 ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
N4 C8 C7 123.6(5) . . ?
N4 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
N5 C9 C10 123.4(5) . . ?
N5 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C12 C11 C10 117.6(5) . . ?
C12 C11 C16 120.6(5) . . ?
C10 C11 C16 121.8(5) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
N5 C13 C12 123.3(5) . . ?
N5 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N6 C14 C15 124.3(6) . . ?
N6 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 C11 121.7(5) . . ?
C15 C16 C11 121.3(5) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
N6 C18 C17 123.2(5) . . ?
N6 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
N7 C19 C20 123.8(4) . . ?
N7 C19 H19A 118.1 . . ?
C20 C19 H19A 118.1 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C22 115.9(4) . . ?
C20 C21 C21 121.6(5) . 3_554 ?
C22 C21 C21 122.5(5) . 3_554 ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
N7 C23 C22 124.3(5) . . ?
N7 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 C26 107.1(5) . . ?
O4 C25 C24 110.6(5) . . ?
C26 C25 C24 112.8(6) . . ?
O4 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
O1 H1 N5 0.89 1.83 2.723(5) 174.5 1_545
O1 H2 S3 0.85 2.38 3.231(4) 173.1 3_655
O2 H3 N6 0.82 1.88 2.692(6) 169.9 .
O2 H4 O4 0.93 1.82 2.738(5) 170.1 .
O3 H5 N7 0.88 1.83 2.703(5) 172.6 .
O3 H6 S2 0.98 2.26 3.222(4) 168.4 3_655
O4 H7 S1 0.96 2.51 3.420(4) 159.9 .
C5 H5A S1 0.95 2.87 3.693(5) 145.5 2
C9 H9A S2 0.95 2.92 3.842(6) 164.6 4_565
C12 H12A O4 0.95 2.57 3.490(7) 162.9 2
C14 H14A S1 0.95 2.93 3.683(7) 137 2
C17 H17A S3 0.95 2.92 3.640(6) 133.5 4_565
C18 H18A S1 0.95 2.91 3.532(6) 124.2 3
C19 H19A S2 0.95 2.9 3.552(5) 126.5 4
C20 H20A S2 0.95 2.84 3.511(5) 128.4 4
C23 H23A S3 0.95 2.92 3.648(6) 134.2 4_565

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987444'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_date             2014-05-19T22:28:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H20 N10 O6 S8 Y2, 2(C10 H9 N2), C10 H8 N2'
_chemical_formula_sum            'C48 H46 N16 O6 S8 Y2'
_chemical_formula_weight         1377.31

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.995(4)
_cell_length_b                   15.465(4)
_cell_length_c                   15.478(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.419(4)
_cell_angle_gamma                90
_cell_volume                     3050.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6096
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.96

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1400
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  0.6379

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_number            34920
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             5981
_reflns_number_gt                4213
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5981
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.27882(3) 0.49013(2) 0.06344(3) 0.03841(16) Uani 1 d . .
S1 S 0.60114(11) 0.29440(9) 0.13888(11) 0.0723(4) Uani 1 d . .
S2 S 0.62104(11) 0.65949(12) 0.18348(11) 0.0859(5) Uani 1 d . .
S3 S 0.05032(11) 0.67743(9) 0.16866(11) 0.0759(4) Uani 1 d . .
S4 S 0.02737(12) 0.30893(10) 0.14561(12) 0.0848(5) Uani 1 d . .
O1 O 0.2402(3) 0.38481(18) -0.05652(19) 0.0630(9) Uani 1 d . .
H1 H 0.228 0.3311 -0.0554 0.076 Uiso 1 d . .
H2 H 0.2914 0.3922 -0.0717 0.076 Uiso 1 d . .
O2 O 0.2632(3) 0.5704(2) -0.0698(2) 0.0770(10) Uani 1 d . .
H3 H 0.3089 0.6023 -0.0771 0.092 Uiso 1 d . .
H4 H 0.2122 0.558 -0.122 0.092 Uiso 1 d . .
O3 O 0.0937(3) 0.49572(19) -0.0441(3) 0.0745(11) Uani 1 d . .
H5 H 0.059 0.4553 -0.0809 0.089 Uiso 1 d . .
H6 H 0.0693 0.5411 -0.0768 0.089 Uiso 1 d . .
N1 N 0.4294(3) 0.3993(3) 0.1095(3) 0.0727(12) Uani 1 d . .
N2 N 0.4155(3) 0.5995(3) 0.1063(3) 0.0603(10) Uani 1 d . .
N3 N 0.1949(3) 0.6079(2) 0.1073(3) 0.0551(9) Uani 1 d . .
N4 N 0.1925(3) 0.3839(3) 0.1168(3) 0.0675(11) Uani 1 d . .
N5 N 0.3672(3) 0.49510(19) 0.2480(2) 0.0463(9) Uani 1 d . .
N6 N 0.2636(4) 0.7136(2) 0.5220(4) 0.0686(11) Uani 1 d . .
N7 N 0.2329(4) 0.2626(3) 0.4704(4) 0.0931(16) Uani 1 d . .
H7 H 0.2265 0.2042 0.4636 0.112 Uiso 1 d . .
N8 N 0.1328(4) 0.5342(3) 0.7483(3) 0.0697(12) Uani 1 d . .
C1 C 0.5007(4) 0.3564(3) 0.1206(3) 0.0536(11) Uani 1 d . .
C2 C 0.5016(4) 0.6236(3) 0.1377(3) 0.0486(10) Uani 1 d . .
C3 C 0.1339(3) 0.6371(3) 0.1324(3) 0.0463(10) Uani 1 d . .
C4 C 0.1240(4) 0.3527(3) 0.1282(3) 0.0517(11) Uani 1 d . .
C5 C 0.3917(4) 0.5691(3) 0.2967(3) 0.0521(11) Uani 1 d . .
H5B H 0.3733 0.6207 0.2629 0.063 Uiso 1 calc . .
C6 C 0.4428(3) 0.5736(3) 0.3942(3) 0.0470(10) Uani 1 d . .
H6B H 0.4577 0.6273 0.4241 0.056 Uiso 1 calc . .
C7 C 0.4721(3) 0.4987(2) 0.4480(3) 0.0415(9) Uani 1 d . .
C8 C 0.4465(4) 0.4220(3) 0.3971(3) 0.0650(13) Uani 1 d . .
H8A H 0.4635 0.3694 0.4291 0.078 Uiso 1 calc . .
C9 C 0.3963(4) 0.4231(3) 0.2997(3) 0.0615(13) Uani 1 d . .
H9A H 0.3816 0.3704 0.268 0.074 Uiso 1 calc . .
C10 C 0.2163(4) 0.6766(3) 0.4392(4) 0.0730(15) Uani 1 d . .
H10A H 0.1859 0.7124 0.3865 0.088 Uiso 1 calc . .
C11 C 0.2081(4) 0.5887(3) 0.4239(3) 0.0636(13) Uani 1 d . .
H11A H 0.1741 0.5668 0.3627 0.076 Uiso 1 calc . .
C12 C 0.2506(3) 0.5337(3) 0.5000(3) 0.0482(10) Uani 1 d . .
C13 C 0.3019(5) 0.5715(3) 0.5884(4) 0.0796(17) Uani 1 d . .
H13A H 0.3335 0.5373 0.6423 0.095 Uiso 1 calc . .
C15 C 0.3052(5) 0.6606(3) 0.5954(4) 0.0871(18) Uani 1 d . .
H15A H 0.3389 0.685 0.6554 0.105 Uiso 1 calc . .
C16 C 0.2781(4) 0.2963(3) 0.5542(4) 0.0730(16) Uani 1 d . .
H16A H 0.3054 0.2607 0.6073 0.088 Uiso 1 calc . .
C17 C 0.2857(4) 0.3843(3) 0.5649(4) 0.0628(13) Uani 1 d . .
H17A H 0.3199 0.4078 0.6253 0.075 Uiso 1 calc . .
C18 C 0.2439(3) 0.4379(3) 0.4887(3) 0.0490(10) Uani 1 d . .
C19 C 0.1951(6) 0.3990(4) 0.4014(4) 0.110(2) Uani 1 d . .
H19A H 0.1652 0.4326 0.3469 0.131 Uiso 1 calc . .
C20 C 0.1907(8) 0.3122(4) 0.3952(5) 0.140(3) Uani 1 d . .
H20A H 0.1569 0.2865 0.3358 0.168 Uiso 1 calc . .
C21 C 0.1056(5) 0.6005(4) 0.6870(4) 0.0903(19) Uani 1 d . .
H21A H 0.1226 0.6564 0.7108 0.108 Uiso 1 calc . .
C22 C 0.0531(5) 0.5894(3) 0.5896(3) 0.0812(17) Uani 1 d . .
H22A H 0.035 0.6374 0.5499 0.097 Uiso 1 calc . .
C23 C 0.0275(3) 0.5078(3) 0.5513(3) 0.0456(10) Uani 1 d . .
C24 C 0.0551(4) 0.4408(3) 0.6161(3) 0.0565(11) Uani 1 d . .
H24A H 0.0387 0.3843 0.5948 0.068 Uiso 1 calc . .
C25 C 0.1065(4) 0.4567(3) 0.7115(4) 0.0653(13) Uani 1 d . .
H25A H 0.1237 0.4097 0.7526 0.078 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O2 2.340(3) . ?
Y1 O1 2.358(3) . ?
Y1 N4 2.380(4) . ?
Y1 N1 2.384(4) . ?
Y1 N3 2.412(4) . ?
Y1 N2 2.431(4) . ?
Y1 O3 2.434(4) . ?
Y1 N5 2.603(4) . ?
S1 C1 1.627(5) . ?
S2 C2 1.621(5) . ?
S3 C3 1.617(5) . ?
S4 C4 1.632(5) . ?
O1 H1 0.8501 . ?
O1 H2 0.85 . ?
O2 H3 0.85 . ?
O2 H4 0.85 . ?
O3 H5 0.85 . ?
O3 H6 0.8499 . ?
N1 C1 1.150(5) . ?
N2 C2 1.159(5) . ?
N3 C3 1.166(5) . ?
N4 C4 1.150(5) . ?
N5 C9 1.333(5) . ?
N5 C5 1.335(5) . ?
N6 C10 1.307(7) . ?
N6 C15 1.324(7) . ?
N7 C16 1.295(7) . ?
N7 C20 1.313(9) . ?
N7 H7 0.9091 . ?
N8 C25 1.314(7) . ?
N8 C21 1.341(7) . ?
C5 C6 1.379(6) . ?
C5 H5B 0.93 . ?
C6 C7 1.386(5) . ?
C6 H6B 0.93 . ?
C7 C8 1.386(6) . ?
C7 C7 1.472(8) 3_666 ?
C8 C9 1.375(6) . ?
C8 H8A 0.93 . ?
C9 H9A 0.93 . ?
C10 C11 1.376(7) . ?
C10 H10A 0.93 . ?
C11 C12 1.373(6) . ?
C11 H11A 0.93 . ?
C12 C13 1.385(7) . ?
C12 C18 1.491(6) . ?
C13 C15 1.383(7) . ?
C13 H13A 0.93 . ?
C15 H15A 0.93 . ?
C16 C17 1.370(7) . ?
C16 H16A 0.93 . ?
C17 C18 1.359(6) . ?
C17 H17A 0.93 . ?
C18 C19 1.375(7) . ?
C19 C20 1.346(8) . ?
C19 H19A 0.93 . ?
C20 H20A 0.93 . ?
C21 C22 1.388(7) . ?
C21 H21A 0.93 . ?
C22 C23 1.377(6) . ?
C22 H22A 0.93 . ?
C23 C24 1.381(6) . ?
C23 C23 1.470(9) 3_566 ?
C24 C25 1.371(7) . ?
C24 H24A 0.93 . ?
C25 H25A 0.93 . ?

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
O2 Y1 O1 76.41(11) . . ?
O2 Y1 N4 142.81(13) . . ?
O1 Y1 N4 79.20(13) . . ?
O2 Y1 N1 108.99(15) . . ?
O1 Y1 N1 73.45(12) . . ?
N4 Y1 N1 90.13(16) . . ?
O2 Y1 N3 88.19(13) . . ?
O1 Y1 N3 139.74(12) . . ?
N4 Y1 N3 92.72(16) . . ?
N1 Y1 N3 146.53(13) . . ?
O2 Y1 N2 69.36(12) . . ?
O1 Y1 N2 126.43(12) . . ?
N4 Y1 N2 147.17(13) . . ?
N1 Y1 N2 80.20(17) . . ?
N3 Y1 N2 79.49(14) . . ?
O2 Y1 O3 72.16(13) . . ?
O1 Y1 O3 69.73(11) . . ?
N4 Y1 O3 73.26(13) . . ?
N1 Y1 O3 141.74(13) . . ?
N3 Y1 O3 70.17(12) . . ?
N2 Y1 O3 131.08(12) . . ?
O2 Y1 N5 141.34(11) . . ?
O1 Y1 N5 137.28(10) . . ?
N4 Y1 N5 73.65(12) . . ?
N1 Y1 N5 74.27(13) . . ?
N3 Y1 N5 74.61(11) . . ?
N2 Y1 N5 73.54(12) . . ?
O3 Y1 N5 129.60(13) . . ?
Y1 O1 H1 129.9 . . ?
Y1 O1 H2 100.4 . . ?
H1 O1 H2 109.7 . . ?
Y1 O2 H3 128.5 . . ?
Y1 O2 H4 116.9 . . ?
H3 O2 H4 112.9 . . ?
Y1 O3 H5 125.7 . . ?
Y1 O3 H6 119.2 . . ?
H5 O3 H6 103.3 . . ?
C1 N1 Y1 171.7(4) . . ?
C2 N2 Y1 154.5(4) . . ?
C3 N3 Y1 153.6(3) . . ?
C4 N4 Y1 156.6(4) . . ?
C9 N5 C5 115.7(4) . . ?
C9 N5 Y1 121.6(3) . . ?
C5 N5 Y1 122.7(3) . . ?
C10 N6 C15 115.8(5) . . ?
C16 N7 C20 120.5(5) . . ?
C16 N7 H7 120 . . ?
C20 N7 H7 119.4 . . ?
C25 N8 C21 116.4(4) . . ?
N1 C1 S1 178.3(5) . . ?
N2 C2 S2 178.2(4) . . ?
N3 C3 S3 179.3(4) . . ?
N4 C4 S4 179.3(5) . . ?
N5 C5 C6 123.9(4) . . ?
N5 C5 H5B 118 . . ?
C6 C5 H5B 118 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6B 119.8 . . ?
C7 C6 H6B 119.8 . . ?
C8 C7 C6 115.6(4) . . ?
C8 C7 C7 122.7(4) . 3_666 ?
C6 C7 C7 121.6(4) . 3_666 ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
N5 C9 C8 124.1(4) . . ?
N5 C9 H9A 118 . . ?
C8 C9 H9A 118 . . ?
N6 C10 C11 125.0(5) . . ?
N6 C10 H10A 117.5 . . ?
C11 C10 H10A 117.5 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 C18 122.1(4) . . ?
C13 C12 C18 121.1(4) . . ?
C15 C13 C12 119.0(5) . . ?
C15 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
N6 C15 C13 124.2(5) . . ?
N6 C15 H15A 117.9 . . ?
C13 C15 H15A 117.9 . . ?
N7 C16 C17 120.1(5) . . ?
N7 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 116.5(5) . . ?
C17 C18 C12 121.4(4) . . ?
C19 C18 C12 122.1(4) . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
N7 C20 C19 121.9(7) . . ?
N7 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
N8 C21 C22 122.8(5) . . ?
N8 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 115.4(4) . . ?
C22 C23 C23 122.9(5) . 3_566 ?
C24 C23 C23 121.7(5) . 3_566 ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
N8 C25 C24 123.9(5) . . ?
N8 C25 H25A 118 . . ?
C24 C25 H25A 118 . . ?

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
O1 H1 N6 0.85 1.88 2.706(5) 163.9 2_545
O1 H2 S2 0.85 2.62 3.355(3) 145 3_665
O2 H3 S1 0.85 2.46 3.285(4) 164 3_665
O2 H4 N8 0.85 1.89 2.705(5) 161.7 1_554
O3 H5 S3 0.85 2.58 3.426(4) 170.4 3_565
O3 H6 S4 0.85 2.67 3.502(4) 164.9 3_565
N7 H7 N3 0.91 2.37 3.032(6) 129.5 2_545
N7 H7 N2 0.91 2.44 3.170(6) 137.1 2_545
N7 H7 O2 0.91 2.61 3.337(6) 137.5 2_545
C5 H5B N3 0.93 2.66 3.141(6) 112.6 .
C15 H15A S1 0.93 2.96 3.829(6) 157.1 3_666
C17 H17A S2 0.93 2.92 3.623(5) 133.8 3_666
C20 H20A S4 0.93 2.77 3.584(8) 147.1 .
C21 H21A S2 0.93 2.88 3.719(6) 151.1 4_576
C24 H24A S1 0.93 2.89 3.686(5) 143.9 4_566

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987445'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_date             2014-05-19T22:52:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C4 H6 N4 O3 S4 Y, C10 H9 N2, 2(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C34 H35 N10 O5 S4 Y'
_chemical_formula_weight         880.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8885(6)
_cell_length_b                   15.5251(9)
_cell_length_c                   22.7683(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.245(2)
_cell_angle_gamma                90
_cell_volume                     4106.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4125
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.17

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1808
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_T_max  0.7453

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_number            27236
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             8062
_reflns_number_gt                4631
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8062
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30199(3) 0.35952(2) 0.21732(2) 0.04204(13) Uani 1 d . .
S1 S -0.04390(10) 0.51099(7) 0.27121(6) 0.0728(3) Uani 1 d . .
S2 S 0.40789(9) 0.49301(7) 0.42926(5) 0.0614(3) Uani 1 d . .
S3 S 0.60609(12) 0.55585(8) 0.16035(7) 0.0950(5) Uani 1 d . .
S4 S 0.18813(13) 0.52662(7) 0.02678(5) 0.0841(4) Uani 1 d . .
O1 O 0.39223(19) 0.26167(15) 0.28944(11) 0.0536(7) Uani 1 d . .
H1 H 0.4639 0.2692 0.3209 0.064 Uiso 1 d . .
H2 H 0.3963 0.1998 0.2823 0.064 Uiso 1 d . .
O2 O 0.17771(19) 0.24604(15) 0.19721(11) 0.0543(7) Uani 1 d . .
H3 H 0.185 0.1836 0.1953 0.065 Uiso 1 d . .
H4 H 0.1055 0.2469 0.1833 0.065 Uiso 1 d . .
O3 O 0.40364(19) 0.27333(16) 0.16268(11) 0.0572(7) Uani 1 d . .
H5 H 0.4777 0.2678 0.171 0.069 Uiso 1 d . .
H6 H 0.3855 0.2315 0.1322 0.069 Uiso 1 d . .
O4 O 1.3744(2) 0.38698(17) 0.59952(11) 0.0673(8) Uani 1 d . .
H7 H 1.3099 0.3852 0.5666 0.081 Uiso 1 d . .
H8 H 1.4364 0.41 0.5912 0.081 Uiso 1 d . .
O51 O 0.2581(8) 0.0860(8) 0.1858(5) 0.069(2) Uani 0.6 d . .
O52 O 0.2986(15) 0.0998(14) 0.2086(8) 0.092(5) Uani 0.4 d . .
N1 N 0.1312(3) 0.4220(2) 0.23410(14) 0.0577(9) Uani 1 d . .
N2 N 0.3529(3) 0.4339(2) 0.31109(14) 0.0651(10) Uani 1 d . .
N3 N 0.4497(3) 0.4538(2) 0.20273(17) 0.0789(11) Uani 1 d . .
N4 N 0.2174(3) 0.4113(3) 0.12070(16) 0.0803(12) Uani 1 d . .
N5 N -0.0501(2) 0.2629(2) 0.14508(13) 0.0521(8) Uani 1 d . .
N6 N -0.6197(2) 0.3132(2) -0.02198(14) 0.0554(8) Uani 1 d . .
H111 H -0.714 0.3311 -0.049 0.066 Uiso 0.5 d . .
N7 N -0.3758(3) 0.2622(2) -0.28490(14) 0.0554(9) Uani 1 d . .
N8 N 0.17348(10) 0.31955(9) -0.09831(6) 0.0581(9) Uani 1 d . .
H112 H 0.26 0.3236 -0.0689 0.07 Uiso 0.5 d . .
N9 N 1.17205(10) 0.37263(9) 0.51386(6) 0.0806(12) Uani 1 d . .
N10 N 0.59588(10) 0.30102(9) 0.36213(6) 0.0522(8) Uani 1 d . .
C1 C 0.06001(10) 0.45934(9) 0.24992(6) 0.0477(9) Uani 1 d . .
C2 C 0.37368(10) 0.45865(9) 0.35972(6) 0.0490(10) Uani 1 d . .
C3 C 0.51316(10) 0.49743(9) 0.18522(6) 0.0597(11) Uani 1 d . .
C4 C 0.20493(10) 0.45949(9) 0.08118(6) 0.0564(11) Uani 1 d . .
C5 C -0.12097(10) 0.19586(9) 0.13198(6) 0.0564(10) Uani 1 d . .
H5A H -0.0932 0.1417 0.1451 0.068 Uiso 1 calc . .
C6 C -0.2330(3) 0.2021(2) 0.10008(16) 0.0507(10) Uani 1 d . .
H6A H -0.2786 0.153 0.0919 0.061 Uiso 1 calc . .
C7 C -0.2769(3) 0.2820(2) 0.08042(14) 0.0404(8) Uani 1 d . .
C8 C -0.2042(3) 0.3516(2) 0.09530(15) 0.0479(9) Uani 1 d . .
H8A H -0.2305 0.407 0.0844 0.057 Uiso 1 calc . .
C9 C -0.0933(3) 0.3392(3) 0.12615(16) 0.0533(10) Uani 1 d . .
H9A H -0.0455 0.3871 0.1343 0.064 Uiso 1 calc . .
C10 C -0.5668(3) 0.3766(3) 0.01226(18) 0.0631(12) Uani 1 d . .
H10A H -0.6056 0.4284 0.0131 0.076 Uiso 1 calc . .
C11 C -0.4568(3) 0.3688(3) 0.04660(17) 0.0580(11) Uani 1 d . .
H11A H -0.4228 0.4148 0.07 0.07 Uiso 1 calc . .
C12 C -0.3975(3) 0.2925(2) 0.04611(14) 0.0401(8) Uani 1 d . .
C13 C -0.4540(3) 0.2262(2) 0.01102(17) 0.0533(10) Uani 1 d . .
H13A H -0.418 0.1733 0.0096 0.064 Uiso 1 calc . .
C14 C -0.5633(3) 0.2394(3) -0.02156(18) 0.0581(11) Uani 1 d . .
H14A H -0.6001 0.1941 -0.0447 0.07 Uiso 1 calc . .
C15 C -0.3001(3) 0.1988(3) -0.27093(16) 0.0530(10) Uani 1 d . .
H15A H -0.3221 0.1438 -0.2851 0.064 Uiso 1 calc . .
C16 C -0.1909(3) 0.2097(2) -0.23669(15) 0.0453(9) Uani 1 d . .
H16A H -0.1414 0.1628 -0.2281 0.054 Uiso 1 calc . .
C17 C -0.1547(3) 0.2907(2) -0.21501(14) 0.0380(8) Uani 1 d . .
C18 C -0.2335(3) 0.3571(2) -0.23020(17) 0.0520(10) Uani 1 d . .
H18A H -0.2138 0.4129 -0.217 0.062 Uiso 1 calc . .
C19 C -0.3408(3) 0.3402(3) -0.26484(18) 0.0572(11) Uani 1 d . .
H19A H -0.3917 0.386 -0.2748 0.069 Uiso 1 calc . .
C20 C 0.0873(4) 0.3730(3) -0.09548(19) 0.0680(12) Uani 1 d . .
H20A H 0.1 0.4165 -0.0668 0.082 Uiso 1 calc . .
C21 C -0.0193(3) 0.3670(2) -0.13292(17) 0.0570(11) Uani 1 d . .
H21A H -0.0774 0.4053 -0.1289 0.068 Uiso 1 calc . .
C22 C -0.0399(3) 0.3040(2) -0.17643(15) 0.0404(8) Uani 1 d . .
C23 C 0.0512(3) 0.2501(3) -0.17999(17) 0.0582(11) Uani 1 d . .
H23A H 0.042 0.2071 -0.209 0.07 Uiso 1 calc . .
C24 C 0.1549(3) 0.2602(3) -0.14076(19) 0.0654(12) Uani 1 d . .
H24A H 0.215 0.2236 -0.1442 0.078 Uiso 1 calc . .
C25 C 1.1097(4) 0.3097(4) 0.5292(2) 0.0855(16) Uani 1 d . .
H25A H 1.1446 0.2734 0.5603 0.103 Uiso 1 calc . .
C26 C 0.9973(3) 0.2939(3) 0.50259(18) 0.0699(13) Uani 1 d . .
H26A H 0.9577 0.2488 0.5159 0.084 Uiso 1 calc . .
C27 C 0.9427(3) 0.3462(2) 0.45536(15) 0.0471(9) Uani 1 d . .
C28 C 1.0077(3) 0.4116(3) 0.43859(18) 0.0659(12) Uani 1 d . .
H28A H 0.976 0.4481 0.407 0.079 Uiso 1 calc . .
C29 C 1.1200(4) 0.4225(3) 0.4689(2) 0.0786(14) Uani 1 d . .
H29A H 1.1618 0.4676 0.4572 0.094 Uiso 1 calc . .
C30 C 0.6434(3) 0.3789(3) 0.36445(18) 0.0592(11) Uani 1 d . .
H30A H 0.5995 0.4238 0.3445 0.071 Uiso 1 calc . .
C31 C 0.7536(3) 0.3967(3) 0.39469(17) 0.0561(10) Uani 1 d . .
H31A H 0.782 0.4525 0.3952 0.067 Uiso 1 calc . .
C32 C 0.8222(3) 0.3316(2) 0.42438(15) 0.0417(9) Uani 1 d . .
C33 C 0.7717(3) 0.2508(2) 0.42258(16) 0.0504(10) Uani 1 d . .
H33A H 0.8131 0.2049 0.4428 0.06 Uiso 1 calc . .
C34 C 0.6612(3) 0.2382(3) 0.39116(16) 0.0523(10) Uani 1 d . .
H34A H 0.6302 0.183 0.3901 0.063 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O2 2.282(2) . ?
Y1 O1 2.325(2) . ?
Y1 O3 2.332(2) . ?
Y1 N1 2.353(3) . ?
Y1 N4 2.358(3) . ?
Y1 N3 2.364(3) . ?
Y1 N2 2.389(3) . ?
S1 C1 1.6304(17) . ?
S2 C2 1.6380(16) . ?
S3 C3 1.6215(18) . ?
S4 C4 1.5986(18) . ?
O1 H1 0.9977 . ?
O1 H2 0.977 . ?
O2 H3 0.9744 . ?
O2 H4 0.85 . ?
O3 H5 0.865 . ?
O3 H6 0.942 . ?
O4 H7 0.9525 . ?
O4 H8 0.8757 . ?
O51 O52 0.664(15) . ?
N1 C1 1.145(3) . ?
N2 C2 1.148(3) . ?
N3 C3 1.146(4) . ?
N4 C4 1.155(4) . ?
N5 C9 1.326(4) . ?
N5 C5 1.332(3) . ?
N6 C14 1.326(5) . ?
N6 C10 1.328(5) . ?
N6 H111 1.1915 . ?
N7 C15 1.326(5) . ?
N7 C19 1.329(5) . ?
N8 C24 1.319(4) . ?
N8 C20 1.330(4) . ?
N8 H112 1.1045 . ?
N9 C25 1.318(5) . ?
N9 C29 1.328(5) . ?
N10 C30 1.331(4) . ?
N10 C34 1.332(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.93 . ?
C6 C7 1.383(5) . ?
C6 H6A 0.93 . ?
C7 C8 1.382(4) . ?
C7 C12 1.489(4) . ?
C8 C9 1.369(5) . ?
C8 H8A 0.93 . ?
C9 H9A 0.93 . ?
C10 C11 1.379(5) . ?
C10 H10A 0.93 . ?
C11 C12 1.380(5) . ?
C11 H11A 0.93 . ?
C12 C13 1.386(5) . ?
C13 C14 1.368(5) . ?
C13 H13A 0.93 . ?
C14 H14A 0.93 . ?
C15 C16 1.376(4) . ?
C15 H15A 0.93 . ?
C16 C17 1.386(5) . ?
C16 H16A 0.93 . ?
C17 C18 1.386(5) . ?
C17 C22 1.473(4) . ?
C18 C19 1.375(5) . ?
C18 H18A 0.93 . ?
C19 H19A 0.93 . ?
C20 C21 1.373(5) . ?
C20 H20A 0.93 . ?
C21 C22 1.376(5) . ?
C21 H21A 0.93 . ?
C22 C23 1.384(5) . ?
C23 C24 1.369(5) . ?
C23 H23A 0.93 . ?
C24 H24A 0.93 . ?
C25 C26 1.367(5) . ?
C25 H25A 0.93 . ?
C26 C27 1.392(5) . ?
C26 H26A 0.93 . ?
C27 C28 1.378(5) . ?
C27 C32 1.474(5) . ?
C28 C29 1.377(5) . ?
C28 H28A 0.93 . ?
C29 H29A 0.93 . ?
C30 C31 1.372(5) . ?
C30 H30A 0.93 . ?
C31 C32 1.382(5) . ?
C31 H31A 0.93 . ?
C32 C33 1.388(5) . ?
C33 C34 1.371(5) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?

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
O2 Y1 O1 79.60(8) . . ?
O2 Y1 O3 80.60(9) . . ?
O1 Y1 O3 77.77(9) . . ?
O2 Y1 N1 78.85(9) . . ?
O1 Y1 N1 116.06(10) . . ?
O3 Y1 N1 152.35(9) . . ?
O2 Y1 N4 86.92(12) . . ?
O1 Y1 N4 157.40(12) . . ?
O3 Y1 N4 82.21(11) . . ?
N1 Y1 N4 78.41(12) . . ?
O2 Y1 N3 156.72(11) . . ?
O1 Y1 N3 104.98(11) . . ?
O3 Y1 N3 78.21(11) . . ?
N1 Y1 N3 117.40(12) . . ?
N4 Y1 N3 80.80(13) . . ?
O2 Y1 N2 125.66(11) . . ?
O1 Y1 N2 72.14(10) . . ?
O3 Y1 N2 133.81(10) . . ?
N1 Y1 N2 73.72(11) . . ?
N4 Y1 N2 130.24(13) . . ?
N3 Y1 N2 76.77(12) . . ?
Y1 O1 H1 128.8 . . ?
Y1 O1 H2 123.8 . . ?
H1 O1 H2 99.8 . . ?
Y1 O2 H3 135.8 . . ?
Y1 O2 H4 128.5 . . ?
H3 O2 H4 95.2 . . ?
Y1 O3 H5 124 . . ?
Y1 O3 H6 136.5 . . ?
H5 O3 H6 98.9 . . ?
H7 O4 H8 114.5 . . ?
C1 N1 Y1 168.6(2) . . ?
C2 N2 Y1 170.1(3) . . ?
C3 N3 Y1 168.0(3) . . ?
C4 N4 Y1 155.0(3) . . ?
C9 N5 C5 116.2(3) . . ?
C14 N6 C10 117.4(3) . . ?
C14 N6 H111 128.6 . . ?
C10 N6 H111 114 . . ?
C15 N7 C19 116.5(3) . . ?
C24 N8 C20 117.4(3) . . ?
C24 N8 H112 118.3 . . ?
C20 N8 H112 124.3 . . ?
C25 N9 C29 116.2(3) . . ?
C30 N10 C34 116.6(2) . . ?
N1 C1 S1 178.5(2) . . ?
N2 C2 S2 178.0(2) . . ?
N3 C3 S3 177.7(2) . . ?
N4 C4 S4 179.6(3) . . ?
N5 C5 C6 123.9(2) . . ?
N5 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C12 121.7(3) . . ?
C6 C7 C12 121.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8A 120 . . ?
C7 C8 H8A 120 . . ?
N5 C9 C8 123.8(4) . . ?
N5 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
N6 C10 C11 122.8(4) . . ?
N6 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C7 121.8(3) . . ?
C13 C12 C7 121.1(3) . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
N6 C14 C13 123.6(4) . . ?
N6 C14 H14A 118.2 . . ?
C13 C14 H14A 118.2 . . ?
N7 C15 C16 123.7(4) . . ?
N7 C15 H15A 118.1 . . ?
C16 C15 H15A 118.1 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C22 121.2(3) . . ?
C18 C17 C22 122.4(3) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
N7 C19 C18 123.7(4) . . ?
N7 C19 H19A 118.1 . . ?
C18 C19 H19A 118.1 . . ?
N8 C20 C21 123.2(3) . . ?
N8 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C23 116.7(3) . . ?
C21 C22 C17 122.0(3) . . ?
C23 C22 C17 121.2(3) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23A 120 . . ?
C22 C23 H23A 120 . . ?
N8 C24 C23 123.1(3) . . ?
N8 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
N9 C25 C26 124.5(4) . . ?
N9 C25 H25A 117.7 . . ?
C26 C25 H25A 117.7 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C28 C27 C26 116.5(3) . . ?
C28 C27 C32 121.7(3) . . ?
C26 C27 C32 121.8(4) . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
N9 C29 C28 123.9(4) . . ?
N9 C29 H29A 118 . . ?
C28 C29 H29A 118 . . ?
N10 C30 C31 123.7(3) . . ?
N10 C30 H30A 118.2 . . ?
C31 C30 H30A 118.2 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31A 120 . . ?
C32 C31 H31A 120 . . ?
C31 C32 C33 116.1(3) . . ?
C31 C32 C27 122.4(3) . . ?
C33 C32 C27 121.5(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
N10 C34 C33 123.2(3) . . ?
N10 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?

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
O1 H1 N10 1 1.72 2.697(3) 165.2 .
O1 H2 O52 0.98 2.4 3.174(17) 136 .
O1 H2 S3 0.98 2.59 3.392(3) 139.3 2_645
O2 H3 O51 0.97 1.78 2.694(13) 154.2 .
O2 H3 O52 0.97 1.85 2.67(2) 139.4 .
O2 H4 N5 0.85 1.89 2.729(4) 171.2 .
O3 H5 N7 0.87 1.88 2.698(4) 158.2 4_666
O3 H6 O4 0.94 1.98 2.858(4) 154.8 4_465
O4 H7 N9 0.95 1.83 2.766(3) 169 .
O4 H8 S2 0.88 2.51 3.364(3) 167.1 3_766
N6 H111 N8 1.19 1.56 2.695(3) 155.7 1_455
N8 H112 N6 1.1 1.6 2.695(3) 169.9 1_655

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987446'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_date             2014-05-20T18:44:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C5 H6 N5 O3 S5 Y, 4(C10 H9 N2), 2(C N S), H2 O'
_chemical_formula_sum            'C47 H44 N15 O4 S7 Y'
_chemical_formula_weight         1196.3
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.922(5)
_cell_length_b                   17.836(11)
_cell_length_c                   28.622(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.157(18)
_cell_angle_gamma                90
_cell_volume                     5519(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    373
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      13.58

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2456
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_T_max  0.6456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_number            8435
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.502
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.502
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.358
_diffrn_reflns_point_group_measured_fraction_max 0.692
_reflns_number_total             7133
_reflns_number_gt                2061
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7133
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1449
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.84
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.006
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.4994(5) 0.5162(3) 0.5001(2) 0.0390(18) Uani 1 d . .
Y2 Y 0.3428(5) 1.0046(3) 0.3483(2) 0.050(2) Uani 1 d . .
S1 S 0.1046(13) 0.4959(8) 0.5759(6) 0.086(6) Uani 1 d . .
S2 S 0.7432(12) 0.5010(8) 0.3563(5) 0.060(4) Uani 1 d . .
S3 S 0.3684(14) 0.7166(7) 0.3706(5) 0.066(5) Uani 1 d . .
S4 S 0.0908(13) 0.4913(8) 0.3870(6) 0.080(6) Uani 1 d . .
S5 S 0.524(2) 0.7801(8) 0.5513(8) 0.143(10) Uani 1 d . .
S6 S -0.0649(13) 1.0067(9) 0.4182(5) 0.081(5) Uani 1 d . .
S7 S 0.5769(16) 1.0105(8) 0.2025(6) 0.093(6) Uani 1 d . .
S8 S 0.4116(16) 1.2782(8) 0.3935(6) 0.079(6) Uani 1 d . .
S9 S -0.0616(13) 0.9981(7) 0.2362(5) 0.064(5) Uani 1 d . .
S10 S 0.2663(15) 0.7662(9) 0.2417(5) 0.078(6) Uani 1 d . .
S11 S 0.3295(13) 0.4799(8) 0.7409(5) 0.063(5) Uani 1 d . .
S12 S 0.3153(15) 0.0218(8) 0.0408(6) 0.090(6) Uani 1 d . .
S13 S -0.3271(18) 0.0174(9) 0.0795(7) 0.104(7) Uani 1 d . .
S14 S 0.4675(14) 0.5329(7) 0.1989(6) 0.075(5) Uani 1 d . .
O1 O 0.712(3) 0.5116(15) 0.5249(11) 0.068(10) Uiso 1 d . .
H1 H 0.7751 0.5121 0.5107 0.082 Uiso 1 d . .
H2 H 0.7394 0.4991 0.5531 0.082 Uiso 1 d . .
O2 O 0.544(2) 0.4653(12) 0.5778(10) 0.048(9) Uiso 1 d . .
H4 H 0.6197 0.4676 0.5895 0.057 Uiso 1 d . .
H3 H 0.5094 0.4723 0.6023 0.057 Uiso 1 d . .
O3 O 0.496(3) 0.3878(14) 0.4941(11) 0.070(10) Uiso 1 d . .
H5 H 0.4741 0.3608 0.4699 0.084 Uiso 1 d . .
H6 H 0.517 0.3515 0.5128 0.084 Uiso 1 d . .
O4 O 0.406(2) 1.0434(13) 0.4279(10) 0.053(10) Uiso 1 d . .
H7 H 0.4795 1.0308 0.4386 0.063 Uiso 1 d . .
H8 H 0.3718 1.0236 0.4498 0.063 Uiso 1 d . .
O5 O 0.555(2) 0.9976(15) 0.3622(10) 0.069(10) Uiso 1 d . .
H9 H 0.5795 0.9988 0.3917 0.082 Uiso 1 d . .
H10 H 0.6184 1.0111 0.3499 0.082 Uiso 1 d . .
O6 O 0.374(3) 0.8947(16) 0.4011(12) 0.087(12) Uiso 1 d . .
H11 H 0.3719 0.8488 0.3931 0.104 Uiso 1 d . .
H12 H 0.3526 0.9145 0.4258 0.104 Uiso 1 d . .
O7 O 0.746(3) 1.037(2) 0.3203(15) 0.152(18) Uiso 1 d . .
H13 H 0.7963 1.0289 0.3453 0.182 Uiso 1 d . .
H14 H 0.7912 1.0276 0.2993 0.182 Uiso 1 d . .
O8 O -0.072(3) 0.5117(17) 0.4759(12) 0.097(13) Uiso 1 d . .
H15 H -0.0273 0.5066 0.5025 0.117 Uiso 1 d . .
H16 H -0.0314 0.5058 0.4531 0.117 Uiso 1 d . .
N1 N 0.306(4) 0.517(2) 0.5368(14) 0.065(13) Uiso 1 d . .
N2 N 0.610(3) 0.503(2) 0.4323(14) 0.057(12) Uiso 1 d . .
N3 N 0.437(3) 0.6248(19) 0.4491(14) 0.045(12) Uiso 1 d . .
N4 N 0.323(3) 0.482(3) 0.4382(14) 0.104(17) Uiso 1 d . .
N5 N 0.538(4) 0.628(2) 0.5518(17) 0.090(16) Uiso 1 d . .
N6 N 0.155(4) 1.008(2) 0.3798(15) 0.072(13) Uiso 1 d . .
N7 N 0.442(4) 1.028(2) 0.2811(15) 0.068(13) Uiso 1 d . .
N8 N 0.346(4) 1.142(2) 0.3558(18) 0.095(16) Uiso 1 d . .
N9 N 0.180(4) 1.031(2) 0.2818(17) 0.103(17) Uiso 1 d . .
N10 N 0.307(4) 0.880(2) 0.2972(18) 0.091(17) Uiso 1 d . .
N11 N 0.440(4) 0.487(2) 0.6523(16) 0.080(15) Uiso 1 d . .
N12 N 0.146(4) -0.002(2) -0.0401(16) 0.086(15) Uiso 1 d . .
N13 N -0.211(4) 0.018(3) 0.0058(19) 0.12(2) Uiso 1 d . .
N14 N 0.303(4) 0.528(3) 0.1176(12) 0.103(18) Uiso 1 d . .
C1 C 0.221(4) 0.505(2) 0.5543(14) 0.022(12) Uiso 1 d . .
C2 C 0.665(5) 0.498(3) 0.396(2) 0.065(17) Uiso 1 d . .
C3 C 0.409(5) 0.659(3) 0.421(2) 0.068(18) Uiso 1 d . .
C4 C 0.233(3) 0.480(4) 0.411(2) 0.16(3) Uiso 1 d . .
C5 C 0.522(6) 0.696(4) 0.555(3) 0.14(3) Uiso 1 d . .
C6 C 0.064(5) 1.010(3) 0.4035(19) 0.072(17) Uiso 1 d . .
C7 C 0.507(4) 1.018(2) 0.2475(18) 0.044(15) Uiso 1 d . .
C8 C 0.393(5) 1.200(3) 0.368(2) 0.073(19) Uiso 1 d . .
C9 C 0.065(5) 1.016(3) 0.264(2) 0.09(2) Uiso 1 d . .
C10 C 0.299(6) 0.834(4) 0.268(3) 0.11(2) Uiso 1 d . .
C11 C 0.383(4) 0.487(2) 0.6924(17) 0.045(14) Uiso 1 d . .
C12 C 0.214(4) 0.007(3) -0.0040(18) 0.050(15) Uiso 1 d . .
C13 C -0.266(7) 0.022(4) 0.042(3) 0.13(3) Uiso 1 d . .
C14 C 0.349(4) 0.528(3) 0.1570(15) 0.13(3) Uiso 1 d . .
N15 N 0.387(3) 0.268(2) 0.0736(10) 0.0588(13) Uiso 1 d . .
C15 C 0.410(4) 0.2036(17) 0.0971(12) 0.0588(13) Uiso 1 d . .
H15A H 0.3879 0.1587 0.0816 0.071 Uiso 1 calc . .
C16 C 0.467(4) 0.2012(17) 0.1441(12) 0.0588(13) Uiso 1 d . .
H16A H 0.4924 0.1556 0.1579 0.071 Uiso 1 calc . .
C17 C 0.485(4) 0.267(2) 0.1705(10) 0.0588(13) Uiso 1 d . .
C18 C 0.480(4) 0.3309(17) 0.1428(13) 0.0588(13) Uiso 1 d . .
H18A H 0.5171 0.3749 0.1549 0.071 Uiso 1 calc . .
C19 C 0.418(4) 0.3291(17) 0.0964(13) 0.0588(13) Uiso 1 d . .
H19A H 0.3976 0.3745 0.0813 0.071 Uiso 1 calc . .
N16 N 0.653(3) 0.266(2) 0.3163(10) 0.0588(13) Uiso 1 d . .
C20 C 0.627(4) 0.3308(17) 0.2933(13) 0.0588(13) Uiso 1 d . .
H20A H 0.6306 0.375 0.3106 0.071 Uiso 1 calc . .
C21 C 0.597(4) 0.3346(17) 0.2444(13) 0.0588(13) Uiso 1 d . .
H21A H 0.5984 0.3802 0.2288 0.071 Uiso 1 calc . .
C22 C 0.563(4) 0.269(2) 0.2191(10) 0.0588(13) Uiso 1 d . .
C23 C 0.551(4) 0.2084(18) 0.2486(13) 0.0588(13) Uiso 1 d . .
H23A H 0.5061 0.1667 0.2366 0.071 Uiso 1 calc . .
C24 C 0.604(4) 0.2080(18) 0.2954(13) 0.0588(13) Uiso 1 d . .
H24A H 0.6047 0.1634 0.3123 0.071 Uiso 1 calc . .
N17 N -0.317(3) 0.253(2) 0.0188(10) 0.0588(13) Uiso 1 d . .
C25 C -0.387(4) 0.1957(18) 0.0022(12) 0.0588(13) Uiso 1 d . .
H25A H -0.395 0.1546 0.0215 0.071 Uiso 1 calc . .
C26 C -0.450(3) 0.1960(18) -0.0433(13) 0.0588(13) Uiso 1 d . .
H26A H -0.516 0.164 -0.0521 0.071 Uiso 1 calc . .
C27 C -0.409(4) 0.247(2) -0.0764(10) 0.0588(13) Uiso 1 d . .
C28 C -0.360(4) 0.3112(19) -0.0548(13) 0.0588(13) Uiso 1 d . .
H28A H -0.3437 0.3524 -0.0728 0.071 Uiso 1 calc . .
C29 C -0.336(4) 0.3141(18) -0.0052(13) 0.0588(13) Uiso 1 d . .
H29A H -0.3342 0.3601 0.0102 0.071 Uiso 1 calc . .
N18 N -0.541(3) 0.240(2) -0.2267(10) 0.0588(13) Uiso 1 d . .
C30 C -0.520(4) 0.3052(17) -0.2046(12) 0.0588(13) Uiso 1 d . .
H30A H -0.5153 0.3482 -0.2226 0.071 Uiso 1 calc . .
C31 C -0.504(4) 0.3117(18) -0.1557(13) 0.0588(13) Uiso 1 d . .
H31A H -0.5114 0.3583 -0.1418 0.071 Uiso 1 calc . .
C32 C -0.476(5) 0.248(2) -0.1274(10) 0.0588(13) Uiso 1 d . .
C33 C -0.469(4) 0.1840(18) -0.1531(12) 0.0588(13) Uiso 1 d . .
H33A H -0.4341 0.1413 -0.138 0.071 Uiso 1 calc . .
C34 C -0.513(4) 0.1812(17) -0.2009(12) 0.0588(13) Uiso 1 d . .
H34A H -0.522 0.1344 -0.2153 0.071 Uiso 1 calc . .
N19 N 0.018(4) 0.254(2) 0.3505(10) 0.0588(13) Uiso 1 d . .
C35 C 0.015(4) 0.1917(17) 0.3231(13) 0.0588(13) Uiso 1 d . .
H35A H 0.0568 0.1488 0.3347 0.071 Uiso 1 calc . .
C36 C -0.050(4) 0.1916(17) 0.2778(13) 0.0588(13) Uiso 1 d . .
H36A H -0.0619 0.1465 0.2615 0.071 Uiso 1 calc . .
C37 C -0.097(4) 0.258(2) 0.2561(12) 0.0588(13) Uiso 1 d . .
C38 C -0.060(4) 0.3212(17) 0.2814(13) 0.0588(13) Uiso 1 d . .
H38A H -0.0773 0.368 0.2678 0.071 Uiso 1 calc . .
C39 C 0.004(4) 0.3163(17) 0.3269(13) 0.0588(13) Uiso 1 d . .
H39A H 0.0377 0.3598 0.3412 0.071 Uiso 1 calc . .
N20 N -0.243(3) 0.260(2) 0.1090(10) 0.0588(13) Uiso 1 d . .
C40 C -0.191(4) 0.3215(17) 0.1311(13) 0.0588(13) Uiso 1 d . .
H40A H -0.1735 0.363 0.1135 0.071 Uiso 1 calc . .
C41 C -0.162(4) 0.3234(18) 0.1798(13) 0.0588(13) Uiso 1 d . .
H41A H -0.1425 0.3692 0.1945 0.071 Uiso 1 calc . .
C42 C -0.161(4) 0.258(2) 0.2081(10) 0.0588(13) Uiso 1 d . .
C43 C -0.181(4) 0.1940(18) 0.1810(13) 0.0588(13) Uiso 1 d . .
H43A H -0.1634 0.1473 0.1947 0.071 Uiso 1 calc . .
C44 C -0.227(4) 0.1992(17) 0.1335(13) 0.0588(13) Uiso 1 d . .
H44A H -0.2487 0.1545 0.1177 0.071 Uiso 1 calc . .
N21 N 0.090(3) 0.234(2) -0.2602(10) 0.0588(13) Uiso 1 d . .
C45 C 0.109(4) 0.1708(17) -0.2344(13) 0.0588(13) Uiso 1 d . .
H45A H 0.0859 0.125 -0.2485 0.071 Uiso 1 calc . .
C46 C 0.164(4) 0.1715(18) -0.1876(13) 0.0588(13) Uiso 1 d . .
H46A H 0.1782 0.127 -0.1708 0.071 Uiso 1 calc . .
C47 C 0.195(4) 0.240(2) -0.1662(12) 0.0588(13) Uiso 1 d . .
C48 C 0.138(4) 0.3003(18) -0.1895(13) 0.0588(13) Uiso 1 d . .
H48A H 0.1278 0.3443 -0.173 0.071 Uiso 1 calc . .
C49 C 0.094(4) 0.2961(18) -0.2372(13) 0.0588(13) Uiso 1 d . .
H49A H 0.0677 0.3398 -0.2533 0.071 Uiso 1 calc . .
N22 N 0.274(3) 0.255(2) -0.0174(9) 0.0588(13) Uiso 1 d . .
C50 C 0.305(3) 0.3079(18) -0.0480(12) 0.0588(13) Uiso 1 d . .
H50A H 0.3693 0.341 -0.038 0.071 Uiso 1 calc . .
C51 C 0.243(4) 0.3133(18) -0.0936(13) 0.0588(13) Uiso 1 d . .
H51A H 0.2315 0.3591 -0.1092 0.071 Uiso 1 calc . .
C52 C 0.199(4) 0.246(2) -0.1148(11) 0.0588(13) Uiso 1 d . .
C53 C 0.215(4) 0.1843(17) -0.0865(13) 0.0588(13) Uiso 1 d . .
H53A H 0.2163 0.1366 -0.0996 0.071 Uiso 1 calc . .
C54 C 0.229(4) 0.1938(18) -0.0376(12) 0.0588(13) Uiso 1 d . .
H54A H 0.2064 0.155 -0.0188 0.071 Uiso 1 calc . .
N23 N -0.873(3) 0.248(2) -0.5611(10) 0.0588(13) Uiso 1 d . .
C55 C -0.857(4) 0.1827(17) -0.5383(13) 0.0588(13) Uiso 1 d . .
H55A H -0.8776 0.1387 -0.555 0.071 Uiso 1 calc . .
C56 C -0.811(4) 0.1783(17) -0.4913(13) 0.0588(13) Uiso 1 d . .
H56A H -0.8025 0.1318 -0.4766 0.071 Uiso 1 calc . .
C57 C -0.776(4) 0.243(2) -0.4657(11) 0.0588(13) Uiso 1 d . .
C58 C -0.800(4) 0.3088(18) -0.4896(13) 0.0588(13) Uiso 1 d . .
H58A H -0.7819 0.3542 -0.4741 0.071 Uiso 1 calc . .
C59 C -0.849(4) 0.3084(17) -0.5365(13) 0.0588(13) Uiso 1 d . .
H59A H -0.8664 0.3543 -0.5514 0.071 Uiso 1 calc . .
N24 N -0.652(3) 0.235(2) -0.3175(9) 0.0588(13) Uiso 1 d . .
C60 C -0.645(4) 0.2988(17) -0.3426(12) 0.0588(13) Uiso 1 d . .
H60A H -0.6078 0.3405 -0.3271 0.071 Uiso 1 calc . .
C61 C -0.689(4) 0.3053(17) -0.3897(13) 0.0588(13) Uiso 1 d . .
H61A H -0.6933 0.3519 -0.4044 0.071 Uiso 1 calc . .
C62 C -0.728(4) 0.241(2) -0.4151(11) 0.0588(13) Uiso 1 d . .
C63 C -0.704(4) 0.1755(17) -0.3903(12) 0.0588(13) Uiso 1 d . .
H63A H -0.7265 0.1299 -0.4049 0.071 Uiso 1 calc . .
C64 C -0.647(4) 0.1762(16) -0.3440(13) 0.0588(13) Uiso 1 d . .
H64A H -0.605 0.1339 -0.3314 0.071 Uiso 1 calc . .
N25 N 0.185(4) 0.2199(16) 0.1979(13) 0.0588(13) Uiso 1 d . .
C65 C 0.158(4) 0.283(2) 0.1738(11) 0.0588(13) Uiso 1 d . .
H65A H 0.1233 0.28 0.1423 0.071 Uiso 1 calc . .
C66 C 0.180(4) 0.3538(17) 0.1931(13) 0.0588(13) Uiso 1 d . .
H66A H 0.1537 0.396 0.1754 0.071 Uiso 1 calc . .
C67 C 0.240(4) 0.3618(16) 0.2392(14) 0.0588(13) Uiso 1 d . .
C68 C 0.257(4) 0.296(2) 0.2625(11) 0.0588(13) Uiso 1 d . .
H68A H 0.28 0.2961 0.2951 0.071 Uiso 1 calc . .
C69 C 0.242(4) 0.2267(17) 0.2395(13) 0.0588(13) Uiso 1 d . .
H69A H 0.2743 0.184 0.2553 0.071 Uiso 1 calc . .
N26 N 0.296(3) 0.5750(15) 0.3006(12) 0.0588(13) Uiso 1 d . .
H26B H 0.3039 0.6175 0.315 0.071 Uiso 1 calc . .
C70 C 0.366(3) 0.516(2) 0.3169(12) 0.0588(13) Uiso 1 d . .
H70A H 0.4265 0.5226 0.3428 0.071 Uiso 1 calc . .
C71 C 0.351(3) 0.4460(18) 0.2966(14) 0.0588(13) Uiso 1 d . .
H71A H 0.4072 0.4081 0.3062 0.071 Uiso 1 calc . .
C72 C 0.250(4) 0.4322(17) 0.2616(15) 0.0588(13) Uiso 1 d . .
C73 C 0.192(3) 0.496(2) 0.2428(13) 0.0588(13) Uiso 1 d . .
H73A H 0.1329 0.4921 0.216 0.071 Uiso 1 calc . .
C74 C 0.218(3) 0.5666(18) 0.2631(14) 0.0588(13) Uiso 1 d . .
H74A H 0.1781 0.6085 0.249 0.071 Uiso 1 calc . .
N27 N 0.152(3) 0.0835(15) 0.1629(13) 0.0588(13) Uiso 1 d . .
C75 C 0.222(3) 0.0256(19) 0.1787(13) 0.0588(13) Uiso 1 d . .
H75A H 0.2896 0.0336 0.2018 0.071 Uiso 1 calc . .
C76 C 0.198(4) -0.0461(17) 0.1620(14) 0.0588(13) Uiso 1 d . .
H76A H 0.2423 -0.0859 0.1772 0.071 Uiso 1 calc . .
C77 C 0.109(4) -0.0607(17) 0.1230(15) 0.0588(13) Uiso 1 d . .
C78 C 0.043(3) 0.002(2) 0.1065(12) 0.0588(13) Uiso 1 d . .
H78A H -0.0182 -0.0022 0.0805 0.071 Uiso 1 calc . .
C79 C 0.067(4) 0.0709(18) 0.1282(14) 0.0588(13) Uiso 1 d . .
H79A H 0.0169 0.111 0.1167 0.071 Uiso 1 calc . .
N28 N 0.054(3) -0.2704(15) 0.0516(13) 0.0588(13) Uiso 1 d . .
C80 C 0.048(4) -0.2056(19) 0.0271(11) 0.0588(13) Uiso 1 d . .
H80A H 0.036 -0.2073 -0.0057 0.071 Uiso 1 calc . .
C81 C 0.059(4) -0.1361(16) 0.0497(13) 0.0588(13) Uiso 1 d . .
H81A H 0.0356 -0.0925 0.0328 0.071 Uiso 1 calc . .
C82 C 0.104(4) -0.1323(16) 0.0978(14) 0.0588(13) Uiso 1 d . .
C83 C 0.133(4) -0.2007(19) 0.1180(11) 0.0588(13) Uiso 1 d . .
H83A H 0.1683 -0.2023 0.1496 0.071 Uiso 1 calc . .
C84 C 0.113(4) -0.2678(17) 0.0935(13) 0.0588(13) Uiso 1 d . .
H84A H 0.1435 -0.3121 0.108 0.071 Uiso 1 calc . .
N29 N 0.991(3) 0.224(2) 0.6524(9) 0.0588(13) Uiso 1 d . .
C85 C 0.980(4) 0.2914(18) 0.6320(13) 0.0588(13) Uiso 1 d . .
H85A H 1.003 0.3338 0.65 0.071 Uiso 1 calc . .
C86 C 0.934(4) 0.2997(17) 0.5844(13) 0.0588(13) Uiso 1 d . .
H86A H 0.931 0.3474 0.5712 0.071 Uiso 1 calc . .
C87 C 0.891(4) 0.239(2) 0.5554(10) 0.0588(13) Uiso 1 d . .
C88 C 0.929(4) 0.1714(18) 0.5756(12) 0.0588(13) Uiso 1 d . .
H88A H 0.9204 0.1279 0.5576 0.071 Uiso 1 calc . .
C89 C 0.980(4) 0.1678(17) 0.6233(13) 0.0588(13) Uiso 1 d . .
H89A H 1.0078 0.1213 0.6351 0.071 Uiso 1 calc . .
N30 N 0.759(3) 0.2571(19) 0.4057(10) 0.0588(13) Uiso 1 d . .
C90 C 0.783(4) 0.1912(17) 0.4274(12) 0.0588(13) Uiso 1 d . .
H90A H 0.7545 0.1468 0.4127 0.071 Uiso 1 calc . .
C91 C 0.852(3) 0.1898(17) 0.4729(12) 0.0588(13) Uiso 1 d . .
H91A H 0.9088 0.1522 0.4827 0.071 Uiso 1 calc . .
C92 C 0.828(4) 0.251(2) 0.5030(8) 0.0588(13) Uiso 1 d . .
C93 C 0.842(4) 0.3168(17) 0.4768(12) 0.0588(13) Uiso 1 d . .
H93A H 0.8829 0.3584 0.4908 0.071 Uiso 1 calc . .
C94 C 0.791(4) 0.3174(18) 0.4288(12) 0.0588(13) Uiso 1 d . .
H94A H 0.7806 0.3632 0.4131 0.071 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O3 2.30(3) . ?
Y1 O1 2.33(3) . ?
Y1 O2 2.39(3) . ?
Y1 N2 2.44(4) . ?
Y1 N3 2.46(4) . ?
Y1 N5 2.48(5) . ?
Y1 N1 2.49(4) . ?
Y1 N4 2.50(3) . ?
Y2 O5 2.30(3) . ?
Y2 N6 2.36(4) . ?
Y2 N7 2.37(4) . ?
Y2 O4 2.39(3) . ?
Y2 N9 2.46(5) . ?
Y2 N8 2.47(4) . ?
Y2 O6 2.47(3) . ?
Y2 N10 2.66(5) . ?
S1 C1 1.50(4) . ?
S2 C2 1.51(5) . ?
S3 C3 1.77(5) . ?
S4 C4 1.62(2) . ?
S5 C5 1.51(7) . ?
S6 C6 1.53(5) . ?
S7 C7 1.59(5) . ?
S8 C8 1.58(5) . ?
S9 C9 1.53(6) . ?
S10 C10 1.43(7) . ?
S11 C11 1.59(4) . ?
S12 C12 1.59(5) . ?
S13 C13 1.35(7) . ?
S14 C14 1.64(2) . ?
O1 H1 0.8497 . ?
O1 H2 0.8503 . ?
O2 H4 0.8499 . ?
O2 H3 0.8502 . ?
O3 H5 0.8501 . ?
O3 H6 0.8502 . ?
O4 H7 0.85 . ?
O4 H8 0.8498 . ?
O5 H9 0.8504 . ?
O5 H10 0.8499 . ?
O6 H11 0.85 . ?
O6 H12 0.8499 . ?
O7 H13 0.8499 . ?
O7 H14 0.85 . ?
O8 H15 0.8499 . ?
O8 H16 0.8497 . ?
N1 C1 1.13(4) . ?
N2 C2 1.28(5) . ?
N3 C3 1.03(6) . ?
N4 C4 1.16(2) . ?
N5 C5 1.22(7) . ?
N6 C6 1.28(5) . ?
N7 C7 1.29(5) . ?
N8 C8 1.17(6) . ?
N9 C9 1.32(6) . ?
N10 C10 1.17(7) . ?
N11 C11 1.38(5) . ?
N12 C12 1.19(6) . ?
N13 C13 1.27(8) . ?
N14 C14 1.17(2) . ?
N15 C19 1.290(19) . ?
N15 C15 1.338(19) . ?
C15 C16 1.40(2) . ?
C15 H15A 0.93 . ?
C16 C17 1.40(2) . ?
C16 H16A 0.93 . ?
C17 C18 1.38(2) . ?
C17 C22 1.52(4) . ?
C18 C19 1.40(2) . ?
C18 H18A 0.93 . ?
C19 H19A 0.93 . ?
N16 C24 1.274(19) . ?
N16 C20 1.338(19) . ?
C20 C21 1.39(2) . ?
C20 H20A 0.93 . ?
C21 C22 1.40(2) . ?
C21 H21A 0.93 . ?
C22 C23 1.38(2) . ?
C23 C24 1.38(2) . ?
C23 H23A 0.93 . ?
C24 H24A 0.93 . ?
N17 C29 1.286(19) . ?
N17 C25 1.330(19) . ?
C25 C26 1.38(2) . ?
C25 H25A 0.93 . ?
C26 C27 1.42(2) . ?
C26 H26A 0.93 . ?
C27 C28 1.38(2) . ?
C27 C32 1.54(4) . ?
C28 C29 1.41(2) . ?
C28 H28A 0.93 . ?
C29 H29A 0.93 . ?
N18 C34 1.292(19) . ?
N18 C30 1.329(19) . ?
C30 C31 1.39(2) . ?
C30 H30A 0.93 . ?
C31 C32 1.40(2) . ?
C31 H31A 0.93 . ?
C32 C33 1.37(2) . ?
C33 C34 1.38(2) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
N19 C39 1.303(19) . ?
N19 C35 1.355(19) . ?
C35 C36 1.38(2) . ?
C35 H35A 0.93 . ?
C36 C37 1.40(2) . ?
C36 H36A 0.93 . ?
C37 C38 1.37(2) . ?
C37 C42 1.45(4) . ?
C38 C39 1.39(2) . ?
C38 H38A 0.93 . ?
C39 H39A 0.93 . ?
N20 C44 1.297(19) . ?
N20 C40 1.347(19) . ?
C40 C41 1.39(2) . ?
C40 H40A 0.93 . ?
C41 C42 1.41(2) . ?
C41 H41A 0.93 . ?
C42 C43 1.38(2) . ?
C43 C44 1.38(2) . ?
C43 H43A 0.93 . ?
C44 H44A 0.93 . ?
N21 C49 1.289(19) . ?
N21 C45 1.344(19) . ?
C45 C46 1.39(2) . ?
C45 H45A 0.93 . ?
C46 C47 1.39(2) . ?
C46 H46A 0.93 . ?
C47 C48 1.37(2) . ?
C47 C52 1.47(4) . ?
C48 C49 1.38(2) . ?
C48 H48A 0.93 . ?
C49 H49A 0.93 . ?
N22 C54 1.300(19) . ?
N22 C50 1.358(19) . ?
C50 C51 1.39(2) . ?
C50 H50A 0.93 . ?
C51 C52 1.40(2) . ?
C51 H51A 0.93 . ?
C52 C53 1.37(2) . ?
C53 C54 1.40(2) . ?
C53 H53A 0.93 . ?
C54 H54A 0.93 . ?
N23 C59 1.286(19) . ?
N23 C55 1.340(18) . ?
C55 C56 1.37(2) . ?
C55 H55A 0.93 . ?
C56 C57 1.39(2) . ?
C56 H56A 0.93 . ?
C57 C58 1.37(2) . ?
C57 C62 1.47(4) . ?
C58 C59 1.37(2) . ?
C58 H58A 0.93 . ?
C59 H59A 0.93 . ?
N24 C64 1.304(19) . ?
N24 C60 1.349(19) . ?
C60 C61 1.37(2) . ?
C60 H60A 0.93 . ?
C61 C62 1.39(2) . ?
C61 H61A 0.93 . ?
C62 C63 1.37(2) . ?
C63 C64 1.38(2) . ?
C63 H63A 0.93 . ?
C64 H64A 0.93 . ?
N25 C69 1.27(2) . ?
N25 C65 1.337(18) . ?
C65 C66 1.376(19) . ?
C65 H65A 0.93 . ?
C66 C67 1.40(2) . ?
C66 H66A 0.93 . ?
C67 C68 1.36(2) . ?
C67 C72 1.41(4) . ?
C68 C69 1.39(2) . ?
C68 H68A 0.93 . ?
C69 H69A 0.93 . ?
N26 C74 1.280(19) . ?
N26 C70 1.343(19) . ?
N26 H26B 0.86 . ?
C70 C71 1.38(2) . ?
C70 H70A 0.93 . ?
C71 C72 1.40(2) . ?
C71 H71A 0.93 . ?
C72 C73 1.38(2) . ?
C73 C74 1.40(2) . ?
C73 H73A 0.93 . ?
C74 H74A 0.93 . ?
N27 C79 1.283(19) . ?
N27 C75 1.326(19) . ?
C75 C76 1.376(19) . ?
C75 H75A 0.93 . ?
C76 C77 1.40(2) . ?
C76 H76A 0.93 . ?
C77 C78 1.38(2) . ?
C77 C82 1.46(4) . ?
C78 C79 1.39(2) . ?
C78 H78A 0.93 . ?
C79 H79A 0.93 . ?
N28 C84 1.28(2) . ?
N28 C80 1.347(19) . ?
C80 C81 1.40(2) . ?
C80 H80A 0.93 . ?
C81 C82 1.40(2) . ?
C81 H81A 0.93 . ?
C82 C83 1.367(19) . ?
C83 C84 1.39(2) . ?
C83 H83A 0.93 . ?
C84 H84A 0.93 . ?
N29 C89 1.295(19) . ?
N29 C85 1.339(19) . ?
C85 C86 1.39(2) . ?
C85 H85A 0.93 . ?
C86 C87 1.40(2) . ?
C86 H86A 0.93 . ?
C87 C88 1.37(2) . ?
C87 C92 1.58(2) . ?
C88 C89 1.40(2) . ?
C88 H88A 0.93 . ?
C89 H89A 0.93 . ?
N30 C94 1.284(19) . ?
N30 C90 1.339(19) . ?
C90 C91 1.41(2) . ?
C90 H90A 0.93 . ?
C91 C92 1.44(2) . ?
C91 H91A 0.93 . ?
C92 C93 1.41(2) . ?
C93 C94 1.41(2) . ?
C93 H93A 0.93 . ?
C94 H94A 0.93 . ?

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
O3 Y1 O1 89.5(10) . . ?
O3 Y1 O2 71.9(9) . . ?
O1 Y1 O2 69.0(10) . . ?
O3 Y1 N2 81.1(11) . . ?
O1 Y1 N2 69.7(11) . . ?
O2 Y1 N2 130.1(11) . . ?
O3 Y1 N3 137.7(13) . . ?
O1 Y1 N3 112.9(11) . . ?
O2 Y1 N3 148.7(11) . . ?
N2 Y1 N3 74.6(12) . . ?
O3 Y1 N5 147.7(14) . . ?
O1 Y1 N5 76.7(13) . . ?
O2 Y1 N5 75.9(13) . . ?
N2 Y1 N5 119.5(14) . . ?
N3 Y1 N5 74.3(13) . . ?
O3 Y1 N1 91.9(11) . . ?
O1 Y1 N1 137.8(12) . . ?
O2 Y1 N1 71.5(11) . . ?
N2 Y1 N1 151.9(12) . . ?
N3 Y1 N1 93.7(12) . . ?
N5 Y1 N1 80.0(13) . . ?
O3 Y1 N4 72.7(13) . . ?
O1 Y1 N4 147.2(12) . . ?
O2 Y1 N4 127.0(13) . . ?
N2 Y1 N4 80.3(13) . . ?
N3 Y1 N4 69.5(14) . . ?
N5 Y1 N4 131.8(15) . . ?
N1 Y1 N4 71.7(13) . . ?
O5 Y2 N6 147.9(13) . . ?
O5 Y2 N7 65.4(11) . . ?
N6 Y2 N7 145.9(14) . . ?
O5 Y2 O4 72.8(10) . . ?
N6 Y2 O4 77.0(12) . . ?
N7 Y2 O4 128.3(11) . . ?
O5 Y2 N9 138.0(14) . . ?
N6 Y2 N9 73.7(14) . . ?
N7 Y2 N9 72.6(14) . . ?
O4 Y2 N9 139.6(12) . . ?
O5 Y2 N8 92.0(13) . . ?
N6 Y2 N8 86.7(15) . . ?
N7 Y2 N8 83.9(15) . . ?
O4 Y2 N8 68.2(13) . . ?
N9 Y2 N8 82.8(15) . . ?
O5 Y2 O6 78.6(10) . . ?
N6 Y2 O6 80.8(12) . . ?
N7 Y2 O6 126.5(12) . . ?
O4 Y2 O6 69.4(10) . . ?
N9 Y2 O6 130.6(13) . . ?
N8 Y2 O6 137.5(15) . . ?
O5 Y2 N10 96.7(12) . . ?
N6 Y2 N10 99.4(13) . . ?
N7 Y2 N10 75.6(13) . . ?
O4 Y2 N10 140.0(12) . . ?
N9 Y2 N10 72.8(14) . . ?
N8 Y2 N10 151.8(16) . . ?
O6 Y2 N10 70.7(12) . . ?
Y1 O1 H1 134.3 . . ?
Y1 O1 H2 120.2 . . ?
H1 O1 H2 104.5 . . ?
Y1 O2 H4 114 . . ?
Y1 O2 H3 131.1 . . ?
H4 O2 H3 100.8 . . ?
Y1 O3 H5 128.7 . . ?
Y1 O3 H6 135.4 . . ?
H5 O3 H6 95.8 . . ?
Y2 O4 H7 113.5 . . ?
Y2 O4 H8 119.3 . . ?
H7 O4 H8 96.5 . . ?
Y2 O5 H9 109.4 . . ?
Y2 O5 H10 140.2 . . ?
H9 O5 H10 104.5 . . ?
Y2 O6 H11 127 . . ?
Y2 O6 H12 98.6 . . ?
H11 O6 H12 128.6 . . ?
H13 O7 H14 101 . . ?
H15 O8 H16 112 . . ?
C1 N1 Y1 169(4) . . ?
C2 N2 Y1 177(4) . . ?
C3 N3 Y1 164(5) . . ?
C4 N4 Y1 167(5) . . ?
C5 N5 Y1 145(5) . . ?
C6 N6 Y2 170(4) . . ?
C7 N7 Y2 161(3) . . ?
C8 N8 Y2 153(5) . . ?
C9 N9 Y2 143(4) . . ?
C10 N10 Y2 166(5) . . ?
N1 C1 S1 175(4) . . ?
N2 C2 S2 172(5) . . ?
N3 C3 S3 177(5) . . ?
N4 C4 S4 161(7) . . ?
N5 C5 S5 167(7) . . ?
N6 C6 S6 164(5) . . ?
N7 C7 S7 174(4) . . ?
N8 C8 S8 159(6) . . ?
N9 C9 S9 171(6) . . ?
N10 C10 S10 162(7) . . ?
N11 C11 S11 173(4) . . ?
N12 C12 S12 174(5) . . ?
N13 C13 S13 173(8) . . ?
N14 C14 S14 153(6) . . ?
C19 N15 C15 117(2) . . ?
N15 C15 C16 122(2) . . ?
N15 C15 H15A 118.8 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 113(2) . . ?
C18 C17 C22 119(3) . . ?
C16 C17 C22 122(4) . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 120 . . ?
N15 C19 C18 124(2) . . ?
N15 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
C24 N16 C20 115(2) . . ?
N16 C20 C21 123(2) . . ?
N16 C20 H20A 118.7 . . ?
C21 C20 H20A 118.6 . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 112(2) . . ?
C23 C22 C17 117(4) . . ?
C21 C22 C17 124(4) . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
N16 C24 C23 123(2) . . ?
N16 C24 H24A 118.6 . . ?
C23 C24 H24A 118.6 . . ?
C29 N17 C25 115(2) . . ?
N17 C25 C26 121(2) . . ?
N17 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26A 120.9 . . ?
C27 C26 H26A 120.9 . . ?
C28 C27 C26 112(2) . . ?
C28 C27 C32 121(3) . . ?
C26 C27 C32 120(4) . . ?
C27 C28 C29 119(2) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
N17 C29 C28 120(2) . . ?
N17 C29 H29A 120 . . ?
C28 C29 H29A 120 . . ?
C34 N18 C30 115(2) . . ?
N18 C30 C31 123(2) . . ?
N18 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C30 C31 C32 120(2) . . ?
C30 C31 H31A 120 . . ?
C32 C31 H31A 120 . . ?
C33 C32 C31 113(2) . . ?
C33 C32 C27 116(3) . . ?
C31 C32 C27 127(4) . . ?
C32 C33 C34 121(2) . . ?
C32 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
N18 C34 C33 124(2) . . ?
N18 C34 H34A 118.1 . . ?
C33 C34 H34A 118.1 . . ?
C39 N19 C35 114(2) . . ?
N19 C35 C36 121(2) . . ?
N19 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C37 121(2) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C38 C37 C36 113(2) . . ?
C38 C37 C42 124(4) . . ?
C36 C37 C42 122(4) . . ?
C37 C38 C39 121(2) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
N19 C39 C38 123(2) . . ?
N19 C39 H39A 118.4 . . ?
C38 C39 H39A 118.4 . . ?
C44 N20 C40 114(2) . . ?
N20 C40 C41 121(2) . . ?
N20 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C40 C41 C42 123(2) . . ?
C40 C41 H41A 118.7 . . ?
C42 C41 H41A 118.7 . . ?
C43 C42 C41 112(2) . . ?
C43 C42 C37 123(4) . . ?
C41 C42 C37 121(4) . . ?
C42 C43 C44 120(2) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
N20 C44 C43 126(2) . . ?
N20 C44 H44A 116.9 . . ?
C43 C44 H44A 116.9 . . ?
C49 N21 C45 117(2) . . ?
N21 C45 C46 122(2) . . ?
N21 C45 H45A 118.8 . . ?
C46 C45 H45A 118.8 . . ?
C45 C46 C47 119(2) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C48 C47 C46 114(2) . . ?
C48 C47 C52 112(4) . . ?
C46 C47 C52 118(4) . . ?
C47 C48 C49 121(2) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
N21 C49 C48 122(2) . . ?
N21 C49 H49A 118.9 . . ?
C48 C49 H49A 118.9 . . ?
C54 N22 C50 114(2) . . ?
N22 C50 C51 121(2) . . ?
N22 C50 H50A 119.3 . . ?
C51 C50 H50A 119.3 . . ?
C50 C51 C52 116(2) . . ?
C50 C51 H51A 121.9 . . ?
C52 C51 H51A 121.9 . . ?
C53 C52 C51 115(2) . . ?
C53 C52 C47 121(4) . . ?
C51 C52 C47 117(4) . . ?
C52 C53 C54 119(2) . . ?
C52 C53 H53A 120.5 . . ?
C54 C53 H53A 120.6 . . ?
N22 C54 C53 122(2) . . ?
N22 C54 H54A 119.1 . . ?
C53 C54 H54A 119.1 . . ?
C59 N23 C55 117(2) . . ?
N23 C55 C56 122(2) . . ?
N23 C55 H55A 118.9 . . ?
C56 C55 H55A 118.9 . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C58 C57 C56 115(2) . . ?
C58 C57 C62 122(4) . . ?
C56 C57 C62 123(3) . . ?
C57 C58 C59 120(2) . . ?
C57 C58 H58A 119.9 . . ?
C59 C58 H58A 119.9 . . ?
N23 C59 C58 124(2) . . ?
N23 C59 H59A 118 . . ?
C58 C59 H59A 118 . . ?
C64 N24 C60 111(2) . . ?
N24 C60 C61 124(2) . . ?
N24 C60 H60A 118.1 . . ?
C61 C60 H60A 118.1 . . ?
C60 C61 C62 119(2) . . ?
C60 C61 H61A 120.6 . . ?
C62 C61 H61A 120.6 . . ?
C63 C62 C61 114(2) . . ?
C63 C62 C57 123(3) . . ?
C61 C62 C57 123(3) . . ?
C62 C63 C64 121(2) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
N24 C64 C63 121(2) . . ?
N24 C64 H64A 119.5 . . ?
C63 C64 H64A 119.5 . . ?
C69 N25 C65 116(2) . . ?
N25 C65 C66 124(2) . . ?
N25 C65 H65A 118.2 . . ?
C66 C65 H65A 118.2 . . ?
C65 C66 C67 120(2) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C68 C67 C66 113(2) . . ?
C68 C67 C72 124(4) . . ?
C66 C67 C72 121(4) . . ?
C67 C68 C69 123(2) . . ?
C67 C68 H68A 118.7 . . ?
C69 C68 H68A 118.7 . . ?
N25 C69 C68 123(2) . . ?
N25 C69 H69A 118.7 . . ?
C68 C69 H69A 118.7 . . ?
C74 N26 C70 118(2) . . ?
C74 N26 H26B 120.8 . . ?
C70 N26 H26B 120.8 . . ?
N26 C70 C71 123(2) . . ?
N26 C70 H70A 118.7 . . ?
C71 C70 H70A 118.7 . . ?
C70 C71 C72 120(2) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C73 C72 C71 114(2) . . ?
C73 C72 C67 124(4) . . ?
C71 C72 C67 119(3) . . ?
C72 C73 C74 122(2) . . ?
C72 C73 H73A 119.2 . . ?
C74 C73 H73A 119.2 . . ?
N26 C74 C73 122(2) . . ?
N26 C74 H74A 119 . . ?
C73 C74 H74A 119 . . ?
C79 N27 C75 117(2) . . ?
N27 C75 C76 122(2) . . ?
N27 C75 H75A 118.9 . . ?
C76 C75 H75A 118.9 . . ?
C75 C76 C77 122(2) . . ?
C75 C76 H76A 119.1 . . ?
C77 C76 H76A 119.1 . . ?
C78 C77 C76 113(2) . . ?
C78 C77 C82 124(3) . . ?
C76 C77 C82 122(3) . . ?
C77 C78 C79 121(2) . . ?
C77 C78 H78A 119.6 . . ?
C79 C78 H78A 119.6 . . ?
N27 C79 C78 125(2) . . ?
N27 C79 H79A 117.6 . . ?
C78 C79 H79A 117.6 . . ?
C84 N28 C80 116(2) . . ?
N28 C80 C81 122(2) . . ?
N28 C80 H80A 119.1 . . ?
C81 C80 H80A 119.1 . . ?
C80 C81 C82 120(2) . . ?
C80 C81 H81A 120.2 . . ?
C82 C81 H81A 120.2 . . ?
C83 C82 C81 114(2) . . ?
C83 C82 C77 125(4) . . ?
C81 C82 C77 121(3) . . ?
C82 C83 C84 123(2) . . ?
C82 C83 H83A 118.5 . . ?
C84 C83 H83A 118.5 . . ?
N28 C84 C83 122(2) . . ?
N28 C84 H84A 119.1 . . ?
C83 C84 H84A 119.1 . . ?
C89 N29 C85 115(2) . . ?
N29 C85 C86 122(2) . . ?
N29 C85 H85A 119.2 . . ?
C86 C85 H85A 119.2 . . ?
C85 C86 C87 123(2) . . ?
C85 C86 H86A 118.6 . . ?
C87 C86 H86A 118.6 . . ?
C88 C87 C86 112.0(19) . . ?
C88 C87 C92 126(3) . . ?
C86 C87 C92 121(3) . . ?
C87 C88 C89 120(2) . . ?
C87 C88 H88A 119.9 . . ?
C89 C88 H88A 119.9 . . ?
N29 C89 C88 126(2) . . ?
N29 C89 H89A 117.2 . . ?
C88 C89 H89A 117.2 . . ?
C94 N30 C90 118(2) . . ?
N30 C90 C91 119(2) . . ?
N30 C90 H90A 120.4 . . ?
C91 C90 H90A 120.4 . . ?
C90 C91 C92 115(2) . . ?
C90 C91 H91A 122.6 . . ?
C92 C91 H91A 122.6 . . ?
C93 C92 C91 106(2) . . ?
C93 C92 C87 124(3) . . ?
C91 C92 C87 112(3) . . ?
C92 C93 C94 118(2) . . ?
C92 C93 H93A 120.9 . . ?
C94 C93 H93A 120.9 . . ?
N30 C94 C93 122(2) . . ?
N30 C94 H94A 118.8 . . ?
C93 C94 H94A 118.8 . . ?

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
O1 H1 O8 0.85 2.06 2.91(4) 179 1_655
O1 H2 N14 0.85 1.94 2.79(4) 179.5 2_565
O2 H4 N14 0.85 2.05 2.90(4) 179.1 2_565
O2 H3 N11 0.85 1.73 2.58(5) 179.5 .
O3 H5 S8 0.85 2.64 3.49(3) 178.4 1_545
O3 H6 N28 0.85 1.83 2.68(4) 176.6 2
O4 H7 N12 0.85 1.91 2.76(5) 177.4 2_565
O4 H8 N13 0.85 2.09 2.93(6) 176.2 2_565
O5 H9 N12 0.85 1.98 2.83(5) 176.5 2_565
O5 H10 O7 0.85 1.79 2.64(4) 176.2 .
O6 H11 S3 0.85 2.44 3.29(3) 179.2 .
O6 H12 N13 0.85 2.77 3.62(6) 178.1 2_565
O7 H13 S6 0.85 2.43 3.28(4) 178.1 1_655
O7 H14 S9 0.85 2.63 3.48(4) 178 1_655
O8 H15 S1 0.85 2.38 3.23(4) 177.6 .
O8 H16 S4 0.85 2.48 3.33(4) 178.5 .
N26 H26B S3 0.86 2.42 3.25(3) 163.5 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987447'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_date             2014-05-19T23:30:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C6 H2 N6 O S6 Y, C10 H8.67 N2, C10 H8.33 N2, 2(C10 H9 N2)'
_chemical_formula_sum            'C46 H37 N14 O S6 Y'
_chemical_formula_weight         1083.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7890(9)
_cell_length_b                   18.1748(12)
_cell_length_c                   19.6738(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.229(2)
_cell_angle_gamma                90
_cell_volume                     5077.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5308
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.91

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2216
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_number            30301
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             10458
_reflns_number_gt                6660
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10458
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.20117(2) 0.50322(2) 0.20661(2) 0.03057(9) Uani 1 d . .
S1 S 0.51048(7) 0.52025(6) 0.39832(5) 0.0626(3) Uani 1 d . .
S2 S 0.28452(6) 0.24025(4) 0.15180(4) 0.0477(2) Uani 1 d . .
S3 S 0.00775(7) 0.50762(5) 0.38324(5) 0.0558(3) Uani 1 d . .
S4 S 0.21615(7) 0.75139(4) 0.33491(4) 0.0506(2) Uani 1 d . .
S5 S 0.44255(7) 0.48114(5) 0.06776(5) 0.0575(3) Uani 1 d . .
S6 S -0.12604(6) 0.47215(6) 0.03628(5) 0.0612(3) Uani 1 d . .
O1 O 0.13715(17) 0.59038(13) 0.12023(13) 0.0420(6) Uani 1 d . .
N1 N 0.3416(2) 0.48531(16) 0.30039(14) 0.0564(8) Uani 1 d . .
N2 N 0.22500(19) 0.37413(14) 0.19358(14) 0.0506(7) Uani 1 d . .
N3 N 0.12318(19) 0.48267(14) 0.29589(13) 0.0475(7) Uani 1 d . .
N4 N 0.21936(19) 0.61927(14) 0.26408(13) 0.0488(7) Uani 1 d . .
N5 N 0.3133(2) 0.50813(16) 0.14290(16) 0.0621(9) Uani 1 d . .
N6 N 0.04754(18) 0.46339(13) 0.13802(13) 0.0429(6) Uani 1 d . .
N7 N 0.79208(17) 0.22189(13) 0.40285(14) 0.0447(7) Uani 1 d . .
N8 N 0.74334(17) 0.58623(13) 0.50736(13) 0.0405(6) Uani 1 d . .
H8B H 0.7381 0.6319 0.5207 0.049 Uiso 0.6667 calc . .
N9 N 0.27393(17) 0.28294(14) 0.43714(13) 0.0432(6) Uani 1 d . .
H9A H 0.2667 0.3242 0.4585 0.052 Uiso 0.3333 calc . .
N10 N 0.3379(2) -0.04726(18) 0.26794(18) 0.0748(10) Uani 1 d . .
N11 N 0.53543(19) 0.26480(16) 0.17355(14) 0.0462(7) Uani 1 d . .
N12 N 0.53762(19) 0.24037(17) 0.53118(13) 0.0501(7) Uani 1 d . .
N13 N 0.03687(16) 0.26148(13) -0.29537(12) 0.0382(6) Uani 1 d . .
H5 H 0.039 0.2616 -0.3406 0.046 Uiso 1 d . .
N14 N 0.03505(16) 0.24574(13) 0.06210(12) 0.0369(6) Uani 1 d . .
C1 C 0.4124(2) 0.50062(16) 0.34032(16) 0.0400(7) Uani 1 d . .
C2 C 0.2497(2) 0.31880(16) 0.17563(15) 0.0388(7) Uani 1 d . .
C3 C 0.0750(2) 0.49382(15) 0.33201(16) 0.0389(7) Uani 1 d . .
C4 C 0.2173(2) 0.67379(17) 0.29422(15) 0.0375(7) Uani 1 d . .
C5 C 0.3667(2) 0.49650(16) 0.11159(16) 0.0405(7) Uani 1 d . .
C6 C -0.0249(2) 0.46700(16) 0.09609(16) 0.0361(7) Uani 1 d . .
C7 C 0.7774(2) 0.27729(16) 0.35664(16) 0.0438(8) Uani 1 d . .
H7A H 0.7756 0.2665 0.309 0.053 Uiso 1 calc . .
C8 C 0.7646(2) 0.34916(15) 0.37393(15) 0.0388(7) Uani 1 d . .
H8A H 0.7535 0.3865 0.3388 0.047 Uiso 1 calc . .
C9 C 0.76812(19) 0.36634(15) 0.44370(14) 0.0321(7) Uani 1 d . .
C10 C 0.7827(2) 0.30864(15) 0.49167(15) 0.0392(7) Uani 1 d . .
H10A H 0.785 0.3175 0.5397 0.047 Uiso 1 calc . .
C11 C 0.7939(2) 0.23863(16) 0.46928(17) 0.0457(8) Uani 1 d . .
H11A H 0.8035 0.1999 0.5029 0.055 Uiso 1 calc . .
C12 C 0.7185(2) 0.53026(18) 0.54229(16) 0.0444(8) Uani 1 d . .
H12A H 0.6954 0.5407 0.5817 0.053 Uiso 1 calc . .
C13 C 0.7249(2) 0.45882(17) 0.52342(15) 0.0406(8) Uani 1 d . .
H13A H 0.7067 0.4203 0.5495 0.049 Uiso 1 calc . .
C14 C 0.75838(18) 0.44268(14) 0.46584(14) 0.0293(6) Uani 1 d . .
C15 C 0.7839(2) 0.50182(15) 0.42962(15) 0.0360(7) Uani 1 d . .
H15A H 0.8064 0.4932 0.3896 0.043 Uiso 1 calc . .
C16 C 0.7761(2) 0.57235(16) 0.45207(15) 0.0400(7) Uani 1 d . .
H16A H 0.7946 0.6122 0.4277 0.048 Uiso 1 calc . .
C17 C 0.2745(2) 0.28294(17) 0.36889(17) 0.0470(8) Uani 1 d . .
H17A H 0.2667 0.3281 0.3437 0.056 Uiso 1 calc . .
C18 C 0.2861(2) 0.21945(16) 0.33486(15) 0.0402(7) Uani 1 d . .
H18A H 0.2867 0.2212 0.2867 0.048 Uiso 1 calc . .
C19 C 0.2968(2) 0.15298(15) 0.36984(15) 0.0356(7) Uani 1 d . .
C20 C 0.2956(2) 0.15352(17) 0.44039(15) 0.0463(8) Uani 1 d . .
H20A H 0.3024 0.109 0.4667 0.056 Uiso 1 calc . .
C21 C 0.2844(2) 0.21964(18) 0.47134(16) 0.0493(9) Uani 1 d . .
H21A H 0.2843 0.2197 0.5196 0.059 Uiso 1 calc . .
C22 C 0.2956(3) -0.0460(2) 0.3194(2) 0.0875(14) Uani 1 d . .
H22A H 0.2731 -0.0912 0.3327 0.105 Uiso 1 calc . .
C23 C 0.2825(3) 0.01676(18) 0.3545(2) 0.0677(12) Uani 1 d . .
H23A H 0.2539 0.0141 0.3921 0.081 Uiso 1 calc . .
C24 C 0.3111(2) 0.08334(16) 0.33484(15) 0.0398(7) Uani 1 d . .
C25 C 0.3544(2) 0.08294(17) 0.28113(15) 0.0454(8) Uani 1 d . .
H25A H 0.3755 0.1276 0.2656 0.055 Uiso 1 calc . .
C26 C 0.3666(3) 0.0172(2) 0.25025(18) 0.0609(10) Uani 1 d . .
H26A H 0.3975 0.018 0.214 0.073 Uiso 1 calc . .
C27 C 0.5624(2) 0.20286(19) 0.20881(16) 0.0468(8) Uani 1 d . .
H27A H 0.5808 0.1622 0.1854 0.056 Uiso 1 calc . .
C28 C 0.5640(2) 0.19666(17) 0.27857(15) 0.0408(8) Uani 1 d . .
H28A H 0.5839 0.152 0.3033 0.049 Uiso 1 calc . .
C29 C 0.53666(19) 0.25542(16) 0.31321(14) 0.0326(7) Uani 1 d . .
C30 C 0.5083(2) 0.31867(17) 0.27415(16) 0.0469(8) Uani 1 d . .
H30A H 0.4887 0.3601 0.2959 0.056 Uiso 1 calc . .
C31 C 0.5080(2) 0.32250(19) 0.20413(16) 0.0516(9) Uani 1 d . .
H31A H 0.4883 0.3663 0.1778 0.062 Uiso 1 calc . .
C32 C 0.5276(2) 0.3039(2) 0.49732(16) 0.0528(9) Uani 1 d . .
H32A H 0.5195 0.3468 0.5226 0.063 Uiso 1 calc . .
C33 C 0.5282(2) 0.31214(17) 0.42734(15) 0.0445(8) Uani 1 d . .
H33A H 0.5221 0.3595 0.4061 0.053 Uiso 1 calc . .
C34 C 0.53789(19) 0.25062(16) 0.38899(14) 0.0337(7) Uani 1 d . .
C35 C 0.5495(2) 0.18437(17) 0.42439(15) 0.0453(8) Uani 1 d . .
H35A H 0.5577 0.1405 0.4005 0.054 Uiso 1 calc . .
C36 C 0.5492(2) 0.1814(2) 0.49444(17) 0.0557(9) Uani 1 d . .
H36A H 0.5577 0.135 0.5175 0.067 Uiso 1 calc . .
C37 C 0.0347(2) 0.32412(17) -0.26115(15) 0.0450(8) Uani 1 d . .
H37A H 0.0355 0.3696 -0.2847 0.054 Uiso 1 calc . .
C38 C 0.0313(2) 0.32388(15) -0.19218(14) 0.0382(7) Uani 1 d . .
H38A H 0.0287 0.3691 -0.1685 0.046 Uiso 1 calc . .
C39 C 0.03163(18) 0.25766(14) -0.15702(13) 0.0282(6) Uani 1 d . .
C40 C 0.0329(2) 0.19408(15) -0.19526(14) 0.0392(8) Uani 1 d . .
H40A H 0.0322 0.1476 -0.1733 0.047 Uiso 1 calc . .
C41 C 0.0351(2) 0.19701(17) -0.26449(15) 0.0427(8) Uani 1 d . .
H41A H 0.0353 0.1528 -0.2902 0.051 Uiso 1 calc . .
C42 C 0.0132(2) 0.18772(16) 0.01924(14) 0.0375(7) Uani 1 d . .
H42A H -0.002 0.1428 0.0382 0.045 Uiso 1 calc . .
C43 C 0.01168(19) 0.18930(15) -0.05131(14) 0.0333(7) Uani 1 d . .
H43A H -0.0032 0.146 -0.0793 0.04 Uiso 1 calc . .
C44 C 0.03189(18) 0.25410(14) -0.08119(13) 0.0275(6) Uani 1 d . .
C45 C 0.05413(19) 0.31469(15) -0.03692(14) 0.0323(7) Uani 1 d . .
H45A H 0.0686 0.3605 -0.0546 0.039 Uiso 1 calc . .
C46 C 0.0551(2) 0.30780(17) 0.03359(14) 0.0392(7) Uani 1 d . .
H46A H 0.0711 0.3499 0.0632 0.047 Uiso 1 calc . .
H1 H 0.162(2) 0.633(2) 0.1143(18) 0.080(13) Uiso 1 d . .
H2 H 0.121(2) 0.5733(17) 0.0842(17) 0.055(13) Uiso 1 d . .
H4 H 0.538(2) 0.2678(19) 0.1281(19) 0.082(13) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O1 2.323(2) . ?
Y1 N5 2.344(3) . ?
Y1 N4 2.373(3) . ?
Y1 N1 2.384(3) . ?
Y1 N3 2.385(3) . ?
Y1 N2 2.397(3) . ?
Y1 N6 2.407(3) . ?
S1 C1 1.615(3) . ?
S2 C2 1.630(3) . ?
S3 C3 1.621(3) . ?
S4 C4 1.624(3) . ?
S5 C5 1.619(3) . ?
S6 C6 1.627(3) . ?
O1 H1 0.88(4) . ?
O1 H2 0.75(3) . ?
N1 C1 1.153(4) . ?
N2 C2 1.158(3) . ?
N3 C3 1.156(4) . ?
N4 C4 1.160(3) . ?
N5 C5 1.148(4) . ?
N6 C6 1.157(3) . ?
N7 C7 1.333(4) . ?
N7 C11 1.335(4) . ?
N8 C16 1.333(3) . ?
N8 C12 1.336(4) . ?
N8 H8B 0.88 . ?
N9 C21 1.320(4) . ?
N9 C17 1.345(4) . ?
N9 H9A 0.88 . ?
N10 C26 1.324(4) . ?
N10 C22 1.332(5) . ?
N11 C27 1.324(4) . ?
N11 C31 1.328(4) . ?
N11 H4 0.91(4) . ?
N12 C32 1.321(4) . ?
N12 C36 1.330(4) . ?
N13 C41 1.324(3) . ?
N13 C37 1.327(3) . ?
N13 H5 0.8999 . ?
N14 C46 1.330(3) . ?
N14 C42 1.332(3) . ?
C7 C8 1.376(4) . ?
C7 H7A 0.95 . ?
C8 C9 1.394(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.387(4) . ?
C9 C14 1.473(4) . ?
C10 C11 1.372(4) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.361(4) . ?
C12 H12A 0.95 . ?
C13 C14 1.388(4) . ?
C13 H13A 0.95 . ?
C14 C15 1.398(4) . ?
C15 C16 1.371(4) . ?
C15 H15A 0.95 . ?
C16 H16A 0.95 . ?
C17 C18 1.368(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.95 . ?
C19 C20 1.393(4) . ?
C19 C24 1.484(4) . ?
C20 C21 1.378(4) . ?
C20 H20A 0.95 . ?
C21 H21A 0.95 . ?
C22 C23 1.374(5) . ?
C22 H22A 0.95 . ?
C23 C24 1.373(4) . ?
C23 H23A 0.95 . ?
C24 C25 1.380(4) . ?
C25 C26 1.375(4) . ?
C25 H25A 0.95 . ?
C26 H26A 0.95 . ?
C27 C28 1.371(4) . ?
C27 H27A 0.95 . ?
C28 C29 1.387(4) . ?
C28 H28A 0.95 . ?
C29 C30 1.381(4) . ?
C29 C34 1.489(4) . ?
C30 C31 1.378(4) . ?
C30 H30A 0.95 . ?
C31 H31A 0.95 . ?
C32 C33 1.388(4) . ?
C32 H32A 0.95 . ?
C33 C34 1.378(4) . ?
C33 H33A 0.95 . ?
C34 C35 1.378(4) . ?
C35 C36 1.380(4) . ?
C35 H35A 0.95 . ?
C36 H36A 0.95 . ?
C37 C38 1.372(4) . ?
C37 H37A 0.95 . ?
C38 C39 1.388(4) . ?
C38 H38A 0.95 . ?
C39 C40 1.382(4) . ?
C39 C44 1.492(3) . ?
C40 C41 1.373(4) . ?
C40 H40A 0.95 . ?
C41 H41A 0.95 . ?
C42 C43 1.382(4) . ?
C42 H42A 0.95 . ?
C43 C44 1.386(4) . ?
C43 H43A 0.95 . ?
C44 C45 1.385(3) . ?
C45 C46 1.389(4) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?

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
O1 Y1 N5 77.73(9) . . ?
O1 Y1 N4 73.21(9) . . ?
N5 Y1 N4 102.60(10) . . ?
O1 Y1 N1 138.44(10) . . ?
N5 Y1 N1 79.93(10) . . ?
N4 Y1 N1 78.13(9) . . ?
O1 Y1 N3 117.62(9) . . ?
N5 Y1 N3 163.77(10) . . ?
N4 Y1 N3 78.58(8) . . ?
N1 Y1 N3 84.53(10) . . ?
O1 Y1 N2 129.16(9) . . ?
N5 Y1 N2 80.38(9) . . ?
N4 Y1 N2 157.02(9) . . ?
N1 Y1 N2 80.02(9) . . ?
N3 Y1 N2 92.37(9) . . ?
O1 Y1 N6 70.55(9) . . ?
N5 Y1 N6 114.20(10) . . ?
N4 Y1 N6 119.87(9) . . ?
N1 Y1 N6 151.00(9) . . ?
N3 Y1 N6 77.92(9) . . ?
N2 Y1 N6 77.85(9) . . ?
Y1 O1 H1 127(2) . . ?
Y1 O1 H2 112(3) . . ?
H1 O1 H2 106(3) . . ?
C1 N1 Y1 157.3(3) . . ?
C2 N2 Y1 162.0(3) . . ?
C3 N3 Y1 158.9(2) . . ?
C4 N4 Y1 171.0(2) . . ?
C5 N5 Y1 167.2(3) . . ?
C6 N6 Y1 157.4(2) . . ?
C7 N7 C11 116.8(3) . . ?
C16 N8 C12 119.4(3) . . ?
C16 N8 H8B 120.3 . . ?
C12 N8 H8B 120.3 . . ?
C21 N9 C17 118.4(3) . . ?
C21 N9 H9A 120.8 . . ?
C17 N9 H9A 120.8 . . ?
C26 N10 C22 115.9(3) . . ?
C27 N11 C31 121.3(3) . . ?
C27 N11 H4 119(2) . . ?
C31 N11 H4 120(2) . . ?
C32 N12 C36 116.3(3) . . ?
C41 N13 C37 121.3(2) . . ?
C41 N13 H5 117.9 . . ?
C37 N13 H5 120.8 . . ?
C46 N14 C42 116.6(2) . . ?
N1 C1 S1 178.0(3) . . ?
N2 C2 S2 178.9(3) . . ?
N3 C3 S3 178.8(3) . . ?
N4 C4 S4 178.3(3) . . ?
N5 C5 S5 179.2(3) . . ?
N6 C6 S6 179.2(3) . . ?
N7 C7 C8 123.8(3) . . ?
N7 C7 H7A 118.1 . . ?
C8 C7 H7A 118.1 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C14 121.4(3) . . ?
C8 C9 C14 121.5(2) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
N7 C11 C10 123.7(3) . . ?
N7 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
N8 C12 C13 122.4(3) . . ?
N8 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C15 117.5(3) . . ?
C13 C14 C9 121.8(3) . . ?
C15 C14 C9 120.7(2) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
N8 C16 C15 121.5(3) . . ?
N8 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
N9 C17 C18 121.7(3) . . ?
N9 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 117.4(3) . . ?
C18 C19 C24 121.9(3) . . ?
C20 C19 C24 120.8(3) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
N9 C21 C20 123.1(3) . . ?
N9 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N10 C22 C23 124.0(4) . . ?
N10 C22 H22A 118 . . ?
C23 C22 H22A 118 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C19 121.7(3) . . ?
C25 C24 C19 121.1(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
N10 C26 C25 124.1(3) . . ?
N10 C26 H26A 117.9 . . ?
C25 C26 H26A 117.9 . . ?
N11 C27 C28 120.9(3) . . ?
N11 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 116.9(3) . . ?
C30 C29 C34 121.5(3) . . ?
C28 C29 C34 121.6(3) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
N11 C31 C30 119.8(3) . . ?
N11 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
N12 C32 C33 124.3(3) . . ?
N12 C32 H32A 117.8 . . ?
C33 C32 H32A 117.8 . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C35 C34 C33 116.7(3) . . ?
C35 C34 C29 121.5(3) . . ?
C33 C34 C29 121.8(3) . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
N12 C36 C35 123.3(3) . . ?
N12 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
N13 C37 C38 120.8(3) . . ?
N13 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38A 120 . . ?
C39 C38 H38A 120 . . ?
C40 C39 C38 116.9(2) . . ?
C40 C39 C44 120.8(2) . . ?
C38 C39 C44 122.3(2) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
N13 C41 C40 119.9(3) . . ?
N13 C41 H41A 120 . . ?
C40 C41 H41A 120 . . ?
N14 C42 C43 123.5(3) . . ?
N14 C42 H42A 118.2 . . ?
C43 C42 H42A 118.2 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43A 120 . . ?
C44 C43 H43A 120 . . ?
C45 C44 C43 116.8(2) . . ?
C45 C44 C39 121.9(2) . . ?
C43 C44 C39 121.4(2) . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N14 C46 C45 123.8(3) . . ?
N14 C46 H46A 118.1 . . ?
C45 C46 H46A 118.1 . . ?

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
O1 H1 N7 0.88(4) 1.82(4) 2.698(3) 177(4) 2_655
O1 H2 S6 0.75(3) 2.53(3) 3.243(3) 159(3) 3_565
N8 H8B N9 0.88 1.79 2.658(3) 169.4 3_666
N9 H9A N8 0.88 1.78 2.658(3) 172.4 3_666
N11 H4 N12 0.91(4) 1.91(4) 2.812(4) 172(3) 4_565
N13 H5 N14 0.9 1.9 2.800(3) 174.5 4_565

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987448'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_date             2014-05-20T13:46:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H12 N6 O2 S4 Y, C10 H8 N2, C10 H9 N2'
_chemical_formula_sum            'C34 H29 N10 O2 S4 Y'
_chemical_formula_weight         826.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.362(10)
_cell_length_b                   21.55(2)
_cell_length_c                   19.379(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.64(2)
_cell_angle_gamma                90
_cell_volume                     3865(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2012
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      22.52

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1688
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_number            17204
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         22.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.72
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.72
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.72
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             5034
_reflns_number_gt                3345
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5034
_refine_ls_number_parameters     455
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.1286
_refine_ls_wR_factor_ref         0.3007
_refine_ls_wR_factor_gt          0.286
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_restrained_S_all      1.515
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.153

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.28513(17) 0.35527(7) 0.38657(8) 0.0243(5) Uani 1 d . .
S1 S 0.3262(7) 0.5207(3) 0.2022(3) 0.0707(18) Uani 1 d . .
S2 S 0.4089(7) 0.4700(3) 0.6125(3) 0.0650(17) Uani 1 d . .
S3 S 0.5644(6) 0.1728(2) 0.5088(3) 0.0509(14) Uani 1 d . .
S4 S -0.0082(6) 0.1872(3) 0.2518(3) 0.0596(16) Uani 1 d . .
O1 O 0.0576(11) 0.4066(5) 0.3839(5) 0.033(3) Uani 1 d . .
H1 H 0.0141 0.3973 0.3474 0.04 Uiso 1 d . .
H2 H 0.0805 0.443 0.3741 0.04 Uiso 1 d . .
O2 O 0.5245(11) 0.3892(6) 0.3991(5) 0.037(3) Uani 1 d . .
H3 H 0.5059 0.4281 0.3822 0.044 Uiso 1 d . .
H4 H 0.5806 0.3949 0.4459 0.044 Uiso 1 d . .
C1 C 0.283(2) 0.4664(11) 0.2592(11) 0.059(6) Uani 1 d . .
C2 C 0.3507(18) 0.4505(8) 0.5352(9) 0.036(4) Uani 1 d . .
C3 C 0.4898(16) 0.2304(8) 0.4666(8) 0.021(4) Uani 1 d . .
C4 C 0.0592(17) 0.2457(9) 0.2983(9) 0.034(4) Uani 1 d . .
N1 N 0.2775(16) 0.4347(8) 0.3022(9) 0.046(4) Uani 1 d . .
N2 N 0.3148(15) 0.4253(7) 0.4813(7) 0.037(4) Uani 1 d . .
N3 N 0.4335(15) 0.2721(7) 0.4367(8) 0.038(4) Uani 1 d . .
N4 N 0.1148(17) 0.2857(8) 0.3302(7) 0.043(4) Uani 1 d . .
N5 N 0.3917(12) 0.3103(5) 0.2809(6) 0.014(3) Uiso 1 d . .
C5 C 0.5255(17) 0.2850(8) 0.2877(9) 0.034(4) Uani 1 d . .
H5A H 0.5807 0.2822 0.3317 0.041 Uiso 1 calc . .
C6 C 0.5812(17) 0.2631(8) 0.2303(7) 0.028(4) Uani 1 d . .
H6A H 0.673 0.2457 0.236 0.033 Uiso 1 calc . .
C7 C 0.5008(17) 0.2671(8) 0.1636(8) 0.030(4) Uani 1 d . .
C8 C 0.3615(15) 0.2914(7) 0.1603(8) 0.020(4) Uani 1 d . .
H8A H 0.304 0.2946 0.1169 0.025 Uiso 1 calc . .
C9 C 0.3074(17) 0.3101(8) 0.2168(9) 0.038(5) Uani 1 d . .
H9A H 0.2118 0.3232 0.2125 0.046 Uiso 1 calc . .
N6 N 0.6691(16) 0.1926(7) -0.0126(8) 0.044(4) Uani 1 d . .
C10 C 0.7471(19) 0.1943(9) 0.0524(8) 0.041(5) Uani 1 d . .
H10A H 0.8389 0.1768 0.0595 0.049 Uiso 1 calc . .
C11 C 0.693(2) 0.2223(9) 0.1107(10) 0.049(5) Uani 1 d . .
H11A H 0.7497 0.2263 0.1542 0.059 Uiso 1 calc . .
C12 C 0.5573(16) 0.2422(7) 0.0989(7) 0.017(3) Uani 1 d . .
C13 C 0.4717(18) 0.2382(8) 0.0343(8) 0.033(4) Uani 1 d . .
H13A H 0.3773 0.2529 0.0274 0.039 Uiso 1 calc . .
C14 C 0.5304(15) 0.2119(7) -0.0191(8) 0.024(4) Uani 1 d . .
H14A H 0.472 0.207 -0.062 0.028 Uiso 1 calc . .
N7 N 0.4145(18) 0.4030(9) -0.0631(8) 0.062(5) Uani 1 d . .
H7A H 0.3565 0.4002 -0.1018 0.075 Uiso 0.5 calc . .
C15 C 0.370(2) 0.4291(10) -0.0040(12) 0.056(6) Uani 1 d . .
H15A H 0.276 0.4435 -0.007 0.067 Uiso 1 calc . .
C16 C 0.4602(16) 0.4344(8) 0.0581(9) 0.031(4) Uani 1 d . .
H16A H 0.4301 0.4538 0.0963 0.037 Uiso 1 calc . .
C17 C 0.5987(18) 0.4096(9) 0.0621(9) 0.042(5) Uani 1 d . .
C18 C 0.641(2) 0.3843(10) 0.0046(10) 0.056(6) Uani 1 d . .
H18A H 0.7333 0.368 0.0072 0.067 Uiso 1 calc . .
C19 C 0.549(3) 0.3825(11) -0.0573(11) 0.072(7) Uani 1 d . .
H19A H 0.5828 0.3664 -0.0965 0.086 Uiso 1 calc . .
N8 N 0.885(2) 0.4165(9) 0.2590(10) 0.076(6) Uani 1 d . .
C20 C 0.931(3) 0.4150(14) 0.1983(15) 0.097(9) Uani 1 d . .
H20A H 1.0304 0.4138 0.1997 0.117 Uiso 1 calc . .
C21 C 0.851(3) 0.4150(13) 0.1325(12) 0.081(8) Uani 1 d . .
H21A H 0.8923 0.4149 0.0919 0.097 Uiso 1 calc . .
C22 C 0.704(3) 0.4149(9) 0.1322(9) 0.051(6) Uani 1 d . .
C23 C 0.6446(19) 0.4182(8) 0.1911(8) 0.034(4) Uani 1 d . .
H23A H 0.545 0.4204 0.1897 0.041 Uiso 1 calc . .
C24 C 0.738(2) 0.4181(9) 0.2543(9) 0.045(5) Uani 1 d . .
H24A H 0.6975 0.4193 0.2954 0.053 Uiso 1 calc . .
N9 N 0.2118(18) 0.1149(8) 0.0199(9) 0.051(4) Uani 1 d . .
C25 C 0.338(3) 0.0834(11) 0.0222(11) 0.064(6) Uani 1 d . .
H25A H 0.3593 0.0675 -0.0196 0.077 Uiso 1 calc . .
C26 C 0.431(2) 0.0735(10) 0.0781(10) 0.058(6) Uani 1 d . .
H26A H 0.5146 0.0507 0.076 0.07 Uiso 1 calc . .
C27 C 0.4005(15) 0.0997(7) 0.1445(8) 0.022(4) Uani 1 d . .
C28 C 0.274(2) 0.1323(9) 0.1413(10) 0.047(5) Uani 1 d . .
H28A H 0.2483 0.1504 0.1812 0.056 Uiso 1 calc . .
C29 C 0.181(2) 0.1380(13) 0.0750(14) 0.076(7) Uani 1 d . .
H29A H 0.0942 0.1597 0.0733 0.091 Uiso 1 calc . .
N10 N 0.7053(17) 0.0949(8) 0.3275(9) 0.056(5) Uani 1 d . .
H10B H 0.7678 0.0949 0.3648 0.067 Uiso 0.5 calc . .
C30 C 0.566(2) 0.1143(11) 0.3319(13) 0.072(7) Uani 1 d . .
H30A H 0.5398 0.1258 0.3745 0.086 Uiso 1 calc . .
C31 C 0.465(2) 0.1163(11) 0.2707(11) 0.064(7) Uani 1 d . .
H31A H 0.3707 0.1293 0.272 0.077 Uiso 1 calc . .
C32 C 0.5083(16) 0.0987(7) 0.2079(7) 0.020(4) Uani 1 d . .
C33 C 0.6479(19) 0.0812(9) 0.2063(9) 0.042(5) Uani 1 d . .
H33A H 0.6777 0.0724 0.1636 0.051 Uiso 1 calc . .
C34 C 0.747(2) 0.0763(10) 0.2681(11) 0.063(6) Uani 1 d . .
H34A H 0.8393 0.0604 0.2676 0.076 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O2 2.335(10) . ?
Y1 N4 2.337(17) . ?
Y1 N1 2.360(18) . ?
Y1 N2 2.361(15) . ?
Y1 N3 2.383(16) . ?
Y1 O1 2.394(11) . ?
Y1 N6 2.588(15) 4_566 ?
Y1 N5 2.597(11) . ?
S1 C1 1.70(2) . ?
S2 C2 1.573(17) . ?
S3 C3 1.590(18) . ?
S4 C4 1.621(19) . ?
O1 H1 0.7872 . ?
O1 H2 0.8413 . ?
O2 H3 0.9069 . ?
O2 H4 0.9834 . ?
C1 N1 1.09(2) . ?
C2 N2 1.179(19) . ?
C3 N3 1.153(19) . ?
C4 N4 1.14(2) . ?
N5 C5 1.354(19) . ?
N5 C9 1.368(19) . ?
C5 C6 1.38(2) . ?
C5 H5A 0.93 . ?
C6 C7 1.40(2) . ?
C6 H6A 0.93 . ?
C7 C8 1.40(2) . ?
C7 C12 1.529(19) . ?
C8 C9 1.34(2) . ?
C8 H8A 0.93 . ?
C9 H9A 0.93 . ?
N6 C14 1.351(19) . ?
N6 C10 1.36(2) . ?
N6 Y1 2.588(15) 4_665 ?
C10 C11 1.44(2) . ?
C10 H10A 0.93 . ?
C11 C12 1.33(2) . ?
C11 H11A 0.93 . ?
C12 C13 1.38(2) . ?
C13 C14 1.36(2) . ?
C13 H13A 0.93 . ?
C14 H14A 0.93 . ?
N7 C19 1.33(3) . ?
N7 C15 1.39(3) . ?
N7 H7A 0.86 . ?
C15 C16 1.37(3) . ?
C15 H15A 0.93 . ?
C16 C17 1.39(2) . ?
C16 H16A 0.93 . ?
C17 C18 1.35(3) . ?
C17 C22 1.56(2) . ?
C18 C19 1.36(3) . ?
C18 H18A 0.93 . ?
C19 H19A 0.93 . ?
N8 C20 1.31(3) . ?
N8 C24 1.37(3) . ?
C20 C21 1.38(3) . ?
C20 H20A 0.93 . ?
C21 C22 1.37(3) . ?
C21 H21A 0.93 . ?
C22 C23 1.35(2) . ?
C23 C24 1.39(2) . ?
C23 H23A 0.93 . ?
C24 H24A 0.93 . ?
N9 C29 1.25(3) . ?
N9 C25 1.36(3) . ?
C25 C26 1.30(3) . ?
C25 H25A 0.93 . ?
C26 C27 1.47(3) . ?
C26 H26A 0.93 . ?
C27 C28 1.37(2) . ?
C27 C32 1.47(2) . ?
C28 C29 1.44(3) . ?
C28 H28A 0.93 . ?
C29 H29A 0.93 . ?
N10 C34 1.33(3) . ?
N10 C30 1.39(3) . ?
N10 H10B 0.86 . ?
C30 C31 1.40(3) . ?
C30 H30A 0.93 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.93 . ?
C32 C33 1.37(2) . ?
C33 C34 1.41(2) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?

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
O2 Y1 N4 145.8(5) . . ?
O2 Y1 N1 76.9(5) . . ?
N4 Y1 N1 101.1(5) . . ?
O2 Y1 N2 73.7(4) . . ?
N4 Y1 N2 140.0(5) . . ?
N1 Y1 N2 93.6(5) . . ?
O2 Y1 N3 72.6(5) . . ?
N4 Y1 N3 91.3(5) . . ?
N1 Y1 N3 141.5(5) . . ?
N2 Y1 N3 99.8(5) . . ?
O2 Y1 O1 134.0(4) . . ?
N4 Y1 O1 75.1(5) . . ?
N1 Y1 O1 73.5(5) . . ?
N2 Y1 O1 73.9(4) . . ?
N3 Y1 O1 145.0(4) . . ?
O2 Y1 N6 123.5(4) . 4_566 ?
N4 Y1 N6 76.3(5) . 4_566 ?
N1 Y1 N6 147.1(5) . 4_566 ?
N2 Y1 N6 71.5(5) . 4_566 ?
N3 Y1 N6 71.2(5) . 4_566 ?
O1 Y1 N6 74.2(4) . 4_566 ?
O2 Y1 N5 73.9(4) . . ?
N4 Y1 N5 73.0(4) . . ?
N1 Y1 N5 72.5(5) . . ?
N2 Y1 N5 146.9(4) . . ?
N3 Y1 N5 76.7(4) . . ?
O1 Y1 N5 127.0(4) . . ?
N6 Y1 N5 134.5(4) 4_566 . ?
Y1 O1 H1 103.9 . . ?
Y1 O1 H2 100.3 . . ?
H1 O1 H2 98.6 . . ?
Y1 O2 H3 97 . . ?
Y1 O2 H4 120.4 . . ?
H3 O2 H4 105.5 . . ?
N1 C1 S1 168(2) . . ?
N2 C2 S2 168.0(17) . . ?
N3 C3 S3 178.7(16) . . ?
N4 C4 S4 175.8(17) . . ?
C1 N1 Y1 171.4(17) . . ?
C2 N2 Y1 165.2(14) . . ?
C3 N3 Y1 170.2(13) . . ?
C4 N4 Y1 164.2(14) . . ?
C5 N5 C9 119.2(13) . . ?
C5 N5 Y1 122.2(9) . . ?
C9 N5 Y1 118.6(10) . . ?
N5 C5 C6 120.9(15) . . ?
N5 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C7 120.6(15) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 115.7(14) . . ?
C6 C7 C12 122.2(14) . . ?
C8 C7 C12 121.9(13) . . ?
C9 C8 C7 122.8(14) . . ?
C9 C8 H8A 118.6 . . ?
C7 C8 H8A 118.6 . . ?
C8 C9 N5 120.5(15) . . ?
C8 C9 H9A 119.8 . . ?
N5 C9 H9A 119.8 . . ?
C14 N6 C10 116.9(15) . . ?
C14 N6 Y1 124.0(11) . 4_665 ?
C10 N6 Y1 118.9(12) . 4_665 ?
N6 C10 C11 122.4(17) . . ?
N6 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C12 C11 C10 116.1(17) . . ?
C12 C11 H11A 121.9 . . ?
C10 C11 H11A 121.9 . . ?
C11 C12 C13 123.0(15) . . ?
C11 C12 C7 114.3(14) . . ?
C13 C12 C7 122.7(13) . . ?
C14 C13 C12 117.8(15) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
N6 C14 C13 123.3(15) . . ?
N6 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
C19 N7 C15 117.5(17) . . ?
C19 N7 H7A 121.2 . . ?
C15 N7 H7A 121.2 . . ?
C16 C15 N7 122.6(17) . . ?
C16 C15 H15A 118.7 . . ?
N7 C15 H15A 118.7 . . ?
C15 C16 C17 117.5(17) . . ?
C15 C16 H16A 121.2 . . ?
C17 C16 H16A 121.2 . . ?
C18 C17 C16 119.4(16) . . ?
C18 C17 C22 121.6(18) . . ?
C16 C17 C22 118.9(17) . . ?
C17 C18 C19 121(2) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
N7 C19 C18 122(2) . . ?
N7 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C20 N8 C24 113.6(19) . . ?
N8 C20 C21 129(3) . . ?
N8 C20 H20A 115.6 . . ?
C21 C20 H20A 115.6 . . ?
C22 C21 C20 114(2) . . ?
C22 C21 H21A 122.9 . . ?
C20 C21 H21A 122.9 . . ?
C23 C22 C21 122.6(19) . . ?
C23 C22 C17 116.9(19) . . ?
C21 C22 C17 120.5(18) . . ?
C22 C23 C24 117.5(18) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
N8 C24 C23 123.4(17) . . ?
N8 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C29 N9 C25 119.0(18) . . ?
C26 C25 N9 125(2) . . ?
C26 C25 H25A 117.3 . . ?
N9 C25 H25A 117.3 . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26A 121 . . ?
C27 C26 H26A 121 . . ?
C28 C27 C32 121.8(15) . . ?
C28 C27 C26 115.9(15) . . ?
C32 C27 C26 121.8(14) . . ?
C27 C28 C29 119.2(18) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
N9 C29 C28 122(2) . . ?
N9 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C34 N10 C30 123.1(18) . . ?
C34 N10 H10B 118.4 . . ?
C30 N10 H10B 118.4 . . ?
N10 C30 C31 119(2) . . ?
N10 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
C32 C31 C30 118.9(19) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C33 C32 C31 120.1(15) . . ?
C33 C32 C27 121.6(14) . . ?
C31 C32 C27 118.3(14) . . ?
C32 C33 C34 120.9(17) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
N10 C34 C33 118(2) . . ?
N10 C34 H34A 120.9 . . ?
C33 C34 H34A 120.9 . . ?

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
O1 H1 N8 0.79 1.98 2.71(2) 152.5 1_455
O2 H3 S2 0.91 2.33 3.113(14) 143.8 3_666
O2 H4 N9 0.98 1.76 2.707(19) 161.6 4_666
C8 H8A S3 0.93 2.92 3.807(15) 161 4_565
C11 H11A S4 0.93 2.85 3.69(2) 149.6 1_655
N7 H7A N10 0.86 1.82 2.66(2) 166.3 4_565
C16 H16A S1 0.93 2.8 3.726(19) 174.5 .
C23 H23A S1 0.93 3.01 3.742(19) 136.5 .
N10 H10B N7 0.86 1.81 2.66(2) 173.3 4_666
C30 H30A S3 0.93 2.77 3.66(3) 159.5 .
C33 H33A S2 0.93 2.67 3.438(19) 140.1 4_665

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 987449'
