# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dwj1902
_database_code_depnum_ccdc_archive 'CCDC 1517106'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H140 N18 O103 S16 Y16'
_chemical_formula_weight         4409.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           'P -4 -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   21.6421(17)
_cell_length_b                   21.6421(17)
_cell_length_c                   19.6862(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9220.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6706
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      18.49

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             4372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.239
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107920
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_av_R_equivalents  0.2074
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.331
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8153
_reflns_number_gt                4808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1555 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8153
_refine_ls_number_parameters     321
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1299
_refine_ls_wR_factor_ref         0.4274
_refine_ls_wR_factor_gt          0.3596
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.05546(13) 0.44437(14) 0.66367(12) 0.0336(7) Uani 1 1 d . . . . .
Y2 Y 0.08978(11) 0.58978(11) 0.7500 0.0368(9) Uani 1 2 d S T P . .
Y3 Y 0.18559(16) 0.67206(16) 0.62549(17) 0.0534(10) Uani 1 1 d . . . . .
Y4 Y 0.09915(17) 0.75941(14) 0.7412(2) 0.0566(10) Uani 1 1 d . . . . .
Y5 Y 0.26129(14) 0.76129(14) 0.7500 0.0850(19) Uani 1 2 d S T P . .
S1 S 0.1325(5) 0.6113(6) 0.4679(5) 0.081(4) Uani 1 1 d D . . . .
S2 S 0.2603(6) 0.7538(6) 0.4926(5) 0.078(3) Uani 1 1 d D . . . .
S3 S -0.0577(6) 0.8041(5) 0.7360(7) 0.091(4) Uani 1 1 d D . . . .
S4 S 0.0964(7) 0.9214(6) 0.7510(11) 0.119(5) Uani 1 1 d D . . . .
O1 O 0.0000 0.5000 0.7500 0.035(7) Uani 1 4 d S T P . .
O2 O 0.0485(10) 0.5497(9) 0.6413(9) 0.035(4) Uani 1 1 d . . . . .
O3 O 0.0204(7) 0.3809(7) 0.7490(12) 0.035(4) Uani 1 1 d . . . . .
O4 O 0.1805(8) 0.6805(8) 0.7500 0.051(7) Uani 1 2 d S T P . .
O5 O 0.0837(13) 0.6755(10) 0.6702(13) 0.054(7) Uani 1 1 d . . . . .
O6 O 0.1826(11) 0.5796(12) 0.6811(11) 0.049(6) Uani 1 1 d . . . . .
O7 O 0.1843(12) 0.7753(13) 0.6679(18) 0.074(8) Uani 1 1 d . . . . .
O8 O 0.2806(13) 0.6786(15) 0.6780(13) 0.081(10) Uani 1 1 d . . . . .
O9 O 0.1574(10) 0.4705(12) 0.6018(14) 0.052(6) Uani 1 1 d . . . . .
O10 O 0.1495(9) 0.3759(10) 0.6444(12) 0.050(6) Uani 1 1 d . . . . .
O11 O 0.2304(10) 0.3961(13) 0.584(2) 0.103(13) Uani 1 1 d . . . . .
O12 O 0.0500(11) 0.4190(12) 0.5393(12) 0.060(7) Uani 1 1 d . . . . .
O13 O 0.0326(10) 0.3403(12) 0.6042(12) 0.050(6) Uani 1 1 d . . . . .
O14 O 0.0392(14) 0.3278(13) 0.4968(14) 0.076(8) Uani 1 1 d . . . . .
O15 O 0.1177(13) 0.6255(12) 0.5408(8) 0.060(6) Uani 1 1 d D . . . .
O16 O 0.2016(13) 0.7370(14) 0.5281(15) 0.099(12) Uani 1 1 d D . . . .
O17 O -0.0109(12) 0.7557(10) 0.7575(17) 0.073(8) Uani 1 1 d . . . . .
O19 O 0.0787(16) 0.8606(13) 0.7825(17) 0.104(11) Uiso 1 1 d D . . . .
O20 O 0.0602(16) 0.8144(15) 0.6514(18) 0.091(9) Uiso 1 1 d . . . . .
O21 O 0.2499(14) 0.6165(14) 0.5498(16) 0.082(8) Uiso 1 1 d . . . . .
O22 O 0.316(4) 0.816(4) 0.826(4) 0.24(3) Uiso 1 1 d . . . . .
O23 O 0.249(3) 0.875(3) 0.734(4) 0.10(2) Uiso 0.5 1 d . . P . .
O1S O 0.863(3) 0.924(3) 0.631(3) 0.19(2) Uiso 1 1 d . . . . .
N1 N 0.1768(15) 0.416(2) 0.6099(17) 0.071(10) Uani 1 1 d . . . . .
N2 N 0.0384(14) 0.3612(15) 0.5460(17) 0.058(8) Uani 1 1 d . . . . .
C1 C 0.0854(18) 0.661(3) 0.416(3) 0.13(3) Uani 1 1 d D . . . .
H1A H 0.0939 0.6525 0.3682 0.196 Uiso 1 1 calc R U . . .
H1B H 0.0417 0.6524 0.4258 0.196 Uiso 1 1 calc R U . . .
H1C H 0.0948 0.7039 0.4267 0.196 Uiso 1 1 calc R U . . .
C2 C 0.093(3) 0.541(2) 0.448(3) 0.12(2) Uani 1 1 d D . . . .
H2A H 0.1012 0.5292 0.4009 0.184 Uiso 1 1 calc R U . . .
H2B H 0.1078 0.5077 0.4784 0.184 Uiso 1 1 calc R U . . .
H2C H 0.0485 0.5463 0.4547 0.184 Uiso 1 1 calc R U . . .
C3 C 0.251(3) 0.8339(15) 0.470(3) 0.12(2) Uani 1 1 d D . . . .
H3A H 0.2885 0.8481 0.4459 0.179 Uiso 1 1 calc R U . . .
H3B H 0.2154 0.8384 0.4396 0.179 Uiso 1 1 calc R U . . .
H3C H 0.2451 0.8587 0.5106 0.179 Uiso 1 1 calc R U . . .
C4 C 0.255(6) 0.730(3) 0.4044(14) 0.26(7) Uani 1 1 d D . . . .
H4A H 0.2937 0.7410 0.3809 0.392 Uiso 1 1 calc R U . . .
H4B H 0.2491 0.6852 0.4021 0.392 Uiso 1 1 calc R U . . .
H4C H 0.2205 0.7510 0.3826 0.392 Uiso 1 1 calc R U . . .
C5 C -0.135(5) 0.773(12) 0.73(2) 0.8(3) Uiso 1 1 d D . . . .
H5A H -0.1639 0.8055 0.7144 1.214 Uiso 1 1 calc R U . . .
H5B H -0.1356 0.7397 0.6942 1.214 Uiso 1 1 calc R U . . .
H5C H -0.1485 0.7559 0.7723 1.214 Uiso 1 1 calc R U . . .
C6 C -0.079(2) 0.8470(19) 0.812(2) 0.11(2) Uani 1 1 d D . . . .
H6A H -0.1091 0.8789 0.8007 0.164 Uiso 1 1 calc R U . . .
H6B H -0.0967 0.8186 0.8457 0.164 Uiso 1 1 calc R U . . .
H6C H -0.0419 0.8665 0.8315 0.164 Uiso 1 1 calc R U . . .
C7 C 0.120(3) 0.971(3) 0.821(3) 0.14(2) Uiso 1 1 d D . . . .
H7A H 0.1321 1.0114 0.8034 0.204 Uiso 1 1 calc R U . . .
H7B H 0.0854 0.9758 0.8528 0.204 Uiso 1 1 calc R U . . .
H7C H 0.1550 0.9520 0.8448 0.204 Uiso 1 1 calc R U . . .
C8 C 0.023(2) 0.959(2) 0.732(4) 0.10(3) Uiso 0.5 1 d D . P A 1
H8A H 0.0310 0.9996 0.7115 0.150 Uiso 0.5 1 calc R U P A 1
H8B H -0.0009 0.9336 0.7009 0.150 Uiso 0.5 1 calc R U P A 1
H8C H -0.0002 0.9649 0.7746 0.150 Uiso 0.5 1 calc R U P A 1
C8A C 0.172(3) 0.909(4) 0.713(5) 0.29(14) Uiso 0.5 1 d D . P A 2
H8AA H 0.1858 0.9474 0.6917 0.430 Uiso 0.5 1 calc R U P A 2
H8AB H 0.2012 0.8968 0.7484 0.430 Uiso 0.5 1 calc R U P A 2
H8AC H 0.1689 0.8764 0.6788 0.430 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.30(2) . ?
Y1 O2 2.30(2) 2_565 ?
Y1 O2 2.33(2) . ?
Y1 O3 2.33(2) 8_556 ?
Y1 O1 2.404(2) . ?
Y1 O12 2.51(2) . ?
Y1 O10 2.55(2) . ?
Y1 O9 2.58(2) . ?
Y1 O13 2.59(3) . ?
Y1 N1 2.90(3) . ?
Y1 N2 2.96(3) . ?
Y1 Y1 3.399(5) 8_556 ?
Y2 O6 2.43(2) 7_456 ?
Y2 O6 2.43(2) . ?
Y2 O5 2.43(2) . ?
Y2 O5 2.43(2) 7_456 ?
Y2 O3 2.468(16) 8_556 ?
Y2 O3 2.468(16) 2_565 ?
Y2 O2 2.476(17) 7_456 ?
Y2 O2 2.476(17) . ?
Y2 O1 2.748(3) . ?
Y2 O4 2.78(3) . ?
Y2 Y1 3.649(4) 2_565 ?
Y2 Y1 3.649(4) 8_556 ?
Y3 O6 2.28(2) . ?
Y3 O8 2.30(3) . ?
Y3 O21 2.37(3) . ?
Y3 O5 2.38(3) . ?
Y3 O7 2.38(3) . ?
Y3 O16 2.40(3) . ?
Y3 O15 2.44(2) . ?
Y3 O4 2.460(3) . ?
Y3 Y4 3.454(5) 7_456 ?
Y3 Y4 3.501(5) . ?
Y3 Y5 3.524(4) . ?
Y4 O6 2.30(2) 7_456 ?
Y4 O20 2.29(3) . ?
Y4 O5 2.32(2) . ?
Y4 O19 2.38(3) . ?
Y4 O8 2.39(3) 7_456 ?
Y4 O7 2.37(3) . ?
Y4 O17 2.41(3) . ?
Y4 O4 2.459(4) . ?
Y4 Y3 3.454(5) 7_456 ?
Y4 Y5 3.514(5) . ?
Y5 O22 2.24(7) . ?
Y5 O22 2.24(7) 7_456 ?
Y5 O8 2.32(3) 7_456 ?
Y5 O8 2.32(3) . ?
Y5 O7 2.34(3) . ?
Y5 O7 2.34(3) 7_456 ?
Y5 O4 2.47(3) . ?
Y5 O23 2.51(7) . ?
Y5 O23 2.51(7) 7_456 ?
Y5 Y4 3.514(5) 7_456 ?
Y5 Y3 3.524(4) 7_456 ?
S1 O15 1.503(18) . ?
S1 C1 1.79(3) . ?
S1 C2 1.79(2) . ?
S2 O16 1.50(2) . ?
S2 C3 1.80(3) . ?
S2 C4 1.81(2) . ?
S3 O17 1.52(3) . ?
S3 C5 1.82(3) . ?
S3 C6 1.82(3) . ?
S4 O19 1.50(2) . ?
S4 C7 1.82(3) . ?
S4 C8 1.82(3) . ?
S4 C8A 1.81(3) . ?
O1 Y1 2.404(2) 8_556 ?
O1 Y1 2.404(2) 7_456 ?
O1 Y1 2.404(2) 2_565 ?
O1 Y2 2.748(3) 2_565 ?
O2 Y1 2.30(2) 2_565 ?
O3 Y1 2.33(2) 8_556 ?
O3 Y2 2.468(16) 2_565 ?
O4 Y4 2.459(4) 7_456 ?
O4 Y3 2.460(3) 7_456 ?
O6 Y4 2.30(2) 7_456 ?
O8 Y4 2.39(3) 7_456 ?
O9 N1 1.26(4) . ?
O10 N1 1.25(4) . ?
O11 N1 1.34(4) . ?
O12 N2 1.28(4) . ?
O13 N2 1.24(4) . ?
O14 N2 1.21(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C8 2.03(8) 2_575 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?

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 O2 81.4(6) . 2_565 ?
O3 Y1 O2 134.6(6) . . ?
O2 Y1 O2 81.1(6) 2_565 . ?
O3 Y1 O3 81.4(6) . 8_556 ?
O2 Y1 O3 134.6(6) 2_565 8_556 ?
O2 Y1 O3 81.8(6) . 8_556 ?
O3 Y1 O1 67.5(5) . . ?
O2 Y1 O1 67.6(5) 2_565 . ?
O2 Y1 O1 67.1(5) . . ?
O3 Y1 O1 67.0(4) 8_556 . ?
O3 Y1 O12 124.5(8) . . ?
O2 Y1 O12 77.2(7) 2_565 . ?
O2 Y1 O12 91.5(7) . . ?
O3 Y1 O12 144.9(7) 8_556 . ?
O1 Y1 O12 140.8(5) . . ?
O3 Y1 O10 91.4(7) . . ?
O2 Y1 O10 141.9(7) 2_565 . ?
O2 Y1 O10 126.4(7) . . ?
O3 Y1 O10 80.1(6) 8_556 . ?
O1 Y1 O10 142.8(5) . . ?
O12 Y1 O10 76.4(7) . . ?
O3 Y1 O9 139.2(7) . . ?
O2 Y1 O9 137.2(7) 2_565 . ?
O2 Y1 O9 75.6(8) . . ?
O3 Y1 O9 76.8(8) 8_556 . ?
O1 Y1 O9 130.6(6) . . ?
O12 Y1 O9 68.1(8) . . ?
O10 Y1 O9 51.3(8) . . ?
O3 Y1 O13 75.4(8) . . ?
O2 Y1 O13 77.0(7) 2_565 . ?
O2 Y1 O13 139.0(7) . . ?
O3 Y1 O13 137.0(7) 8_556 . ?
O1 Y1 O13 131.4(6) . . ?
O12 Y1 O13 50.2(8) . . ?
O10 Y1 O13 65.1(7) . . ?
O9 Y1 O13 98.1(6) . . ?
O3 Y1 N1 116.0(10) . . ?
O2 Y1 N1 146.1(8) 2_565 . ?
O2 Y1 N1 101.4(11) . . ?
O3 Y1 N1 78.7(7) 8_556 . ?
O1 Y1 N1 144.8(6) . . ?
O12 Y1 N1 68.9(8) . . ?
O10 Y1 N1 25.5(9) . . ?
O9 Y1 N1 25.9(9) . . ?
O13 Y1 N1 79.8(9) . . ?
O3 Y1 N2 99.7(9) . . ?
O2 Y1 N2 76.2(7) 2_565 . ?
O2 Y1 N2 116.1(8) . . ?
O3 Y1 N2 148.3(7) 8_556 . ?
O1 Y1 N2 142.8(6) . . ?
O12 Y1 N2 25.5(8) . . ?
O10 Y1 N2 68.2(7) . . ?
O9 Y1 N2 82.5(9) . . ?
O13 Y1 N2 24.7(8) . . ?
N1 Y1 N2 72.4(9) . . ?
O3 Y1 Y1 43.1(5) . 8_556 ?
O2 Y1 Y1 101.1(4) 2_565 8_556 ?
O2 Y1 Y1 100.9(4) . 8_556 ?
O3 Y1 Y1 42.4(5) 8_556 8_556 ?
O1 Y1 Y1 45.01(6) . 8_556 ?
O12 Y1 Y1 167.2(6) . 8_556 ?
O10 Y1 Y1 98.6(5) . 8_556 ?
O9 Y1 Y1 118.1(6) . 8_556 ?
O13 Y1 Y1 117.0(6) . 8_556 ?
N1 Y1 Y1 111.4(7) . 8_556 ?
N2 Y1 Y1 141.7(7) . 8_556 ?
O6 Y2 O6 117.4(11) 7_456 . ?
O6 Y2 O5 74.1(7) 7_456 . ?
O6 Y2 O5 75.7(8) . . ?
O6 Y2 O5 75.7(8) 7_456 7_456 ?
O6 Y2 O5 74.1(7) . 7_456 ?
O5 Y2 O5 119.9(13) . 7_456 ?
O6 Y2 O3 144.7(8) 7_456 8_556 ?
O6 Y2 O3 72.9(7) . 8_556 ?
O5 Y2 O3 139.0(8) . 8_556 ?
O5 Y2 O3 75.4(8) 7_456 8_556 ?
O6 Y2 O3 72.9(7) 7_456 2_565 ?
O6 Y2 O3 144.7(8) . 2_565 ?
O5 Y2 O3 75.4(8) . 2_565 ?
O5 Y2 O3 139.0(8) 7_456 2_565 ?
O3 Y2 O3 119.8(7) 8_556 2_565 ?
O6 Y2 O2 77.5(7) 7_456 7_456 ?
O6 Y2 O2 137.6(8) . 7_456 ?
O5 Y2 O2 144.5(8) . 7_456 ?
O5 Y2 O2 71.9(7) 7_456 7_456 ?
O3 Y2 O2 74.6(7) 8_556 7_456 ?
O3 Y2 O2 76.2(8) 2_565 7_456 ?
O6 Y2 O2 137.6(8) 7_456 . ?
O6 Y2 O2 77.5(7) . . ?
O5 Y2 O2 71.9(7) . . ?
O5 Y2 O2 144.5(8) 7_456 . ?
O3 Y2 O2 76.2(8) 8_556 . ?
O3 Y2 O2 74.6(7) 2_565 . ?
O2 Y2 O2 119.6(8) 7_456 . ?
O6 Y2 O1 121.3(6) 7_456 . ?
O6 Y2 O1 121.3(6) . . ?
O5 Y2 O1 120.1(6) . . ?
O5 Y2 O1 120.1(6) 7_456 . ?
O3 Y2 O1 59.9(3) 8_556 . ?
O3 Y2 O1 59.9(3) 2_565 . ?
O2 Y2 O1 59.8(4) 7_456 . ?
O2 Y2 O1 59.8(4) . . ?
O6 Y2 O4 58.7(6) 7_456 . ?
O6 Y2 O4 58.7(6) . . ?
O5 Y2 O4 59.9(6) . . ?
O5 Y2 O4 59.9(6) 7_456 . ?
O3 Y2 O4 120.1(3) 8_556 . ?
O3 Y2 O4 120.1(3) 2_565 . ?
O2 Y2 O4 120.2(4) 7_456 . ?
O2 Y2 O4 120.2(4) . . ?
O1 Y2 O4 180.0 . . ?
O6 Y2 Y1 110.4(6) 7_456 2_565 ?
O6 Y2 Y1 115.7(5) . 2_565 ?
O5 Y2 Y1 78.9(6) . 2_565 ?
O5 Y2 Y1 161.1(6) 7_456 2_565 ?
O3 Y2 Y1 91.7(4) 8_556 2_565 ?
O3 Y2 Y1 38.4(5) 2_565 2_565 ?
O2 Y2 Y1 91.6(4) 7_456 2_565 ?
O2 Y2 Y1 38.3(5) . 2_565 ?
O1 Y2 Y1 41.21(6) . 2_565 ?
O4 Y2 Y1 138.79(6) . 2_565 ?
O6 Y2 Y1 115.7(5) 7_456 8_556 ?
O6 Y2 Y1 110.4(6) . 8_556 ?
O5 Y2 Y1 161.1(6) . 8_556 ?
O5 Y2 Y1 78.9(6) 7_456 8_556 ?
O3 Y2 Y1 38.4(5) 8_556 8_556 ?
O3 Y2 Y1 91.7(4) 2_565 8_556 ?
O2 Y2 Y1 38.3(5) 7_456 8_556 ?
O2 Y2 Y1 91.6(4) . 8_556 ?
O1 Y2 Y1 41.21(6) . 8_556 ?
O4 Y2 Y1 138.79(6) . 8_556 ?
Y1 Y2 Y1 82.42(12) 2_565 8_556 ?
O6 Y3 O8 82.2(9) . . ?
O6 Y3 O21 82.7(10) . . ?
O8 Y3 O21 77.8(10) . . ?
O6 Y3 O5 79.8(8) . . ?
O8 Y3 O5 131.3(9) . . ?
O21 Y3 O5 142.7(10) . . ?
O6 Y3 O7 130.8(11) . . ?
O8 Y3 O7 78.2(9) . . ?
O21 Y3 O7 134.7(10) . . ?
O5 Y3 O7 80.2(8) . . ?
O6 Y3 O16 154.2(10) . . ?
O8 Y3 O16 101.2(10) . . ?
O21 Y3 O16 73.1(11) . . ?
O5 Y3 O16 114.3(10) . . ?
O7 Y3 O16 74.5(11) . . ?
O6 Y3 O15 87.0(8) . . ?
O8 Y3 O15 150.3(10) . . ?
O21 Y3 O15 73.4(10) . . ?
O5 Y3 O15 73.0(8) . . ?
O7 Y3 O15 128.2(10) . . ?
O16 Y3 O15 77.5(9) . . ?
O6 Y3 O4 65.5(7) . . ?
O8 Y3 O4 65.7(7) . . ?
O21 Y3 O4 133.7(8) . . ?
O5 Y3 O4 65.6(8) . . ?
O7 Y3 O4 65.2(9) . . ?
O16 Y3 O4 139.3(9) . . ?
O15 Y3 O4 133.2(7) . . ?
O6 Y3 Y4 41.2(6) . 7_456 ?
O8 Y3 Y4 43.5(7) . 7_456 ?
O21 Y3 Y4 88.5(8) . 7_456 ?
O5 Y3 Y4 99.3(7) . 7_456 ?
O7 Y3 Y4 99.6(8) . 7_456 ?
O16 Y3 Y4 143.8(7) . 7_456 ?
O15 Y3 Y4 127.5(7) . 7_456 ?
O4 Y3 Y4 45.38(9) . 7_456 ?
O6 Y3 Y4 98.4(6) . . ?
O8 Y3 Y4 98.7(7) . . ?
O21 Y3 Y4 176.2(8) . . ?
O5 Y3 Y4 41.1(6) . . ?
O7 Y3 Y4 42.3(7) . . ?
O16 Y3 Y4 106.3(8) . . ?
O15 Y3 Y4 110.2(7) . . ?
O4 Y3 Y4 44.61(9) . . ?
Y4 Y3 Y4 89.97(11) 7_456 . ?
O6 Y3 Y5 99.2(6) . . ?
O8 Y3 Y5 40.5(7) . . ?
O21 Y3 Y5 116.3(8) . . ?
O5 Y3 Y5 99.0(6) . . ?
O7 Y3 Y5 41.3(8) . . ?
O16 Y3 Y5 99.7(7) . . ?
O15 Y3 Y5 168.9(8) . . ?
O4 Y3 Y5 44.5(6) . . ?
Y4 Y3 Y5 60.45(9) 7_456 . ?
Y4 Y3 Y5 60.01(9) . . ?
O6 Y3 Y2 40.4(6) . . ?
O8 Y3 Y2 103.5(7) . . ?
O21 Y3 Y2 120.4(8) . . ?
O5 Y3 Y2 40.8(6) . . ?
O7 Y3 Y2 102.4(8) . . ?
O16 Y3 Y2 153.9(7) . . ?
O15 Y3 Y2 85.2(4) . . ?
O4 Y3 Y2 49.1(6) . . ?
Y4 Y3 Y2 62.11(8) 7_456 . ?
Y4 Y3 Y2 61.70(8) . . ?
Y5 Y3 Y2 93.67(10) . . ?
O6 Y4 O20 145.2(11) 7_456 . ?
O6 Y4 O5 78.9(7) 7_456 . ?
O20 Y4 O5 83.7(11) . . ?
O6 Y4 O19 113.9(9) 7_456 . ?
O20 Y4 O19 73.6(11) . . ?
O5 Y4 O19 154.4(11) . . ?
O6 Y4 O8 80.0(9) 7_456 7_456 ?
O20 Y4 O8 132.8(11) . 7_456 ?
O5 Y4 O8 131.0(11) . 7_456 ?
O19 Y4 O8 74.3(11) . 7_456 ?
O6 Y4 O7 130.8(10) 7_456 . ?
O20 Y4 O7 75.0(12) . . ?
O5 Y4 O7 81.8(9) . . ?
O19 Y4 O7 102.7(10) . . ?
O8 Y4 O7 79.5(9) 7_456 . ?
O6 Y4 O17 72.9(9) 7_456 . ?
O20 Y4 O17 75.9(11) . . ?
O5 Y4 O17 84.9(10) . . ?
O19 Y4 O17 78.5(10) . . ?
O8 Y4 O17 129.1(10) 7_456 . ?
O7 Y4 O17 149.1(11) . . ?
O6 Y4 O4 65.3(8) 7_456 . ?
O20 Y4 O4 132.7(9) . . ?
O5 Y4 O4 66.5(8) . . ?
O19 Y4 O4 138.5(10) . . ?
O8 Y4 O4 64.6(9) 7_456 . ?
O7 Y4 O4 65.5(8) . . ?
O17 Y4 O4 132.6(8) . . ?
O6 Y4 Y3 40.8(6) 7_456 7_456 ?
O20 Y4 Y3 173.9(9) . 7_456 ?
O5 Y4 Y3 99.3(7) . 7_456 ?
O19 Y4 Y3 104.5(8) . 7_456 ?
O8 Y4 Y3 41.7(7) 7_456 7_456 ?
O7 Y4 Y3 100.1(8) . 7_456 ?
O17 Y4 Y3 109.6(7) . 7_456 ?
O4 Y4 Y3 45.41(9) . 7_456 ?
O6 Y4 Y3 98.1(6) 7_456 . ?
O20 Y4 Y3 88.6(9) . . ?
O5 Y4 Y3 42.4(7) . . ?
O19 Y4 Y3 145.0(7) . . ?
O8 Y4 Y3 98.8(7) 7_456 . ?
O7 Y4 Y3 42.7(7) . . ?
O17 Y4 Y3 126.7(7) . . ?
O4 Y4 Y3 44.64(9) . . ?
Y3 Y4 Y3 90.03(11) 7_456 . ?
O6 Y4 Y5 99.1(7) 7_456 . ?
O20 Y4 Y5 113.6(9) . . ?
O5 Y4 Y5 100.5(7) . . ?
O19 Y4 Y5 99.1(8) . . ?
O8 Y4 Y5 41.0(7) 7_456 . ?
O7 Y4 Y5 41.5(8) . . ?
O17 Y4 Y5 169.4(8) . . ?
O4 Y4 Y5 44.7(6) . . ?
Y3 Y4 Y5 60.76(9) 7_456 . ?
Y3 Y4 Y5 60.32(8) . . ?
O6 Y4 Y2 40.3(6) 7_456 . ?
O20 Y4 Y2 122.3(9) . . ?
O5 Y4 Y2 40.4(6) . . ?
O19 Y4 Y2 153.1(7) . . ?
O8 Y4 Y2 101.5(8) 7_456 . ?
O7 Y4 Y2 102.5(7) . . ?
O17 Y4 Y2 84.6(5) . . ?
O4 Y4 Y2 49.0(6) . . ?
Y3 Y4 Y2 61.84(8) 7_456 . ?
Y3 Y4 Y2 61.42(8) . . ?
Y5 Y4 Y2 93.69(10) . . ?
O22 Y5 O22 84(4) . 7_456 ?
O22 Y5 O8 85(2) . 7_456 ?
O22 Y5 O8 136(3) 7_456 7_456 ?
O22 Y5 O8 136(3) . . ?
O22 Y5 O8 85(2) 7_456 . ?
O8 Y5 O8 130.6(12) 7_456 . ?
O22 Y5 O7 140(2) . . ?
O22 Y5 O7 81(2) 7_456 . ?
O8 Y5 O7 81.4(10) 7_456 . ?
O8 Y5 O7 78.8(10) . . ?
O22 Y5 O7 81(2) . 7_456 ?
O22 Y5 O7 140(2) 7_456 7_456 ?
O8 Y5 O7 78.8(10) 7_456 7_456 ?
O8 Y5 O7 81.4(10) . 7_456 ?
O7 Y5 O7 131.3(13) . 7_456 ?
O22 Y5 O4 138.2(19) . . ?
O22 Y5 O4 138.2(19) 7_456 . ?
O8 Y5 O4 65.3(6) 7_456 . ?
O8 Y5 O4 65.3(6) . . ?
O7 Y5 O4 65.7(7) . . ?
O7 Y5 O4 65.7(7) 7_456 . ?
O22 Y5 O23 68(3) . . ?
O22 Y5 O23 57(3) 7_456 . ?
O8 Y5 O23 79.5(17) 7_456 . ?
O8 Y5 O23 134.6(18) . . ?
O7 Y5 O23 73.1(18) . . ?
O7 Y5 O23 143.4(19) 7_456 . ?
O4 Y5 O23 128.4(15) . . ?
O22 Y5 O23 57(3) . 7_456 ?
O22 Y5 O23 68(3) 7_456 7_456 ?
O8 Y5 O23 134.6(18) 7_456 7_456 ?
O8 Y5 O23 79.5(17) . 7_456 ?
O7 Y5 O23 143.4(19) . 7_456 ?
O7 Y5 O23 73.1(18) 7_456 7_456 ?
O4 Y5 O23 128.4(15) . 7_456 ?
O23 Y5 O23 103(3) . 7_456 ?
O22 Y5 Y4 124(2) . . ?
O22 Y5 Y4 120(2) 7_456 . ?
O8 Y5 Y4 42.5(7) 7_456 . ?
O8 Y5 Y4 98.1(7) . . ?
O7 Y5 Y4 42.0(8) . . ?
O7 Y5 Y4 98.9(7) 7_456 . ?
O4 Y5 Y4 44.41(7) . . ?
O23 Y5 Y4 84.1(15) . . ?
O23 Y5 Y4 171.8(16) 7_456 . ?
O22 Y5 Y4 120(2) . 7_456 ?
O22 Y5 Y4 124(2) 7_456 7_456 ?
O8 Y5 Y4 98.1(7) 7_456 7_456 ?
O8 Y5 Y4 42.5(7) . 7_456 ?
O7 Y5 Y4 98.9(7) . 7_456 ?
O7 Y5 Y4 42.0(8) 7_456 7_456 ?
O4 Y5 Y4 44.41(7) . 7_456 ?
O23 Y5 Y4 171.8(16) . 7_456 ?
O23 Y5 Y4 84.1(15) 7_456 7_456 ?
Y4 Y5 Y4 88.81(14) . 7_456 ?
O22 Y5 Y3 94.0(19) . 7_456 ?
O22 Y5 Y3 176(2) 7_456 7_456 ?
O8 Y5 Y3 40.2(8) 7_456 7_456 ?
O8 Y5 Y3 99.5(6) . 7_456 ?
O7 Y5 Y3 98.6(7) . 7_456 ?
O7 Y5 Y3 42.2(7) 7_456 7_456 ?
O4 Y5 Y3 44.26(7) . 7_456 ?
O23 Y5 Y3 119.2(15) . 7_456 ?
O23 Y5 Y3 113.7(16) 7_456 7_456 ?
Y4 Y5 Y3 58.79(11) . 7_456 ?
Y4 Y5 Y3 59.67(10) 7_456 7_456 ?
O15 S1 C1 107(2) . . ?
O15 S1 C2 106.2(19) . . ?
C1 S1 C2 97(3) . . ?
O16 S2 C3 105(2) . . ?
O16 S2 C4 109(3) . . ?
C3 S2 C4 91(3) . . ?
O17 S3 C5 112(9) . . ?
O17 S3 C6 107(2) . . ?
C5 S3 C6 92(10) . . ?
O19 S4 C7 106(3) . . ?
O19 S4 C8 104.7(19) . . ?
C7 S4 C8 97.6(17) . . ?
O19 S4 C8A 106(2) . . ?
C7 S4 C8A 98.5(19) . . ?
Y1 O1 Y1 89.98(11) . 8_556 ?
Y1 O1 Y1 179.88(18) . 7_456 ?
Y1 O1 Y1 90.02(11) 8_556 7_456 ?
Y1 O1 Y1 90.02(11) . 2_565 ?
Y1 O1 Y1 179.88(18) 8_556 2_565 ?
Y1 O1 Y1 89.98(11) 7_456 2_565 ?
Y1 O1 Y2 89.94(8) . 2_565 ?
Y1 O1 Y2 90.06(8) 8_556 2_565 ?
Y1 O1 Y2 89.94(8) 7_456 2_565 ?
Y1 O1 Y2 90.06(8) 2_565 2_565 ?
Y1 O1 Y2 90.06(8) . . ?
Y1 O1 Y2 89.94(8) 8_556 . ?
Y1 O1 Y2 90.06(8) 7_456 . ?
Y1 O1 Y2 89.94(8) 2_565 . ?
Y2 O1 Y2 180.00(7) 2_565 . ?
Y1 O2 Y1 94.7(6) 2_565 . ?
Y1 O2 Y2 99.7(7) 2_565 . ?
Y1 O2 Y2 99.0(7) . . ?
Y1 O3 Y1 94.5(5) . 8_556 ?
Y1 O3 Y2 99.8(7) . 2_565 ?
Y1 O3 Y2 99.1(7) 8_556 2_565 ?
Y4 O4 Y4 178.2(12) . 7_456 ?
Y4 O4 Y3 89.21(14) . 7_456 ?
Y4 O4 Y3 90.75(14) 7_456 7_456 ?
Y4 O4 Y3 90.75(14) . . ?
Y4 O4 Y3 89.21(14) 7_456 . ?
Y3 O4 Y3 177.6(12) 7_456 . ?
Y4 O4 Y5 90.9(6) . . ?
Y4 O4 Y5 90.9(6) 7_456 . ?
Y3 O4 Y5 91.2(6) 7_456 . ?
Y3 O4 Y5 91.2(6) . . ?
Y4 O4 Y2 89.1(6) . . ?
Y4 O4 Y2 89.1(6) 7_456 . ?
Y3 O4 Y2 88.8(6) 7_456 . ?
Y3 O4 Y2 88.8(6) . . ?
Y5 O4 Y2 180.0 . . ?
Y4 O5 Y3 96.6(9) . . ?
Y4 O5 Y2 101.6(10) . . ?
Y3 O5 Y2 99.5(10) . . ?
Y3 O6 Y4 97.9(8) . 7_456 ?
Y3 O6 Y2 102.3(10) . . ?
Y4 O6 Y2 102.1(9) 7_456 . ?
Y5 O7 Y3 96.5(11) . . ?
Y5 O7 Y4 96.6(13) . . ?
Y3 O7 Y4 95.0(9) . . ?
Y3 O8 Y5 99.3(13) . . ?
Y3 O8 Y4 94.8(8) . 7_456 ?
Y5 O8 Y4 96.5(9) . 7_456 ?
N1 O9 Y1 91.1(19) . . ?
N1 O10 Y1 93(2) . . ?
N2 O12 Y1 97(2) . . ?
N2 O13 Y1 95(2) . . ?
S1 O15 Y3 127.5(14) . . ?
S2 O16 Y3 130(2) . . ?
S3 O17 Y4 127.0(15) . . ?
S4 O19 Y4 128(2) . . ?
O10 N1 O9 124(3) . . ?
O10 N1 O11 113(4) . . ?
O9 N1 O11 122(4) . . ?
O10 N1 Y1 61.3(16) . . ?
O9 N1 Y1 63.1(16) . . ?
O11 N1 Y1 173(3) . . ?
O14 N2 O13 122(3) . . ?
O14 N2 O12 120(3) . . ?
O13 N2 O12 118(3) . . ?
O14 N2 Y1 172(2) . . ?
O13 N2 Y1 60.7(18) . . ?
O12 N2 Y1 57.5(17) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S4 C7 H7A 109.5 . . ?
S4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S4 C8 C8 145(5) . 2_575 ?
S4 C8 H8A 109.5 . . ?
C8 C8 H8A 46.4 2_575 . ?
S4 C8 H8B 109.5 . . ?
C8 C8 H8B 103.4 2_575 . ?
H8A C8 H8B 109.5 . . ?
S4 C8 H8C 109.5 . . ?
C8 C8 H8C 68.7 2_575 . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S4 C8A H8AA 109.5 . . ?
S4 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
S4 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 O15 Y3 -114(3) . . . . ?
C2 S1 O15 Y3 144(3) . . . . ?
C3 S2 O16 Y3 -141(3) . . . . ?
C4 S2 O16 Y3 122(4) . . . . ?
C5 S3 O17 Y4 158(16) . . . . ?
C6 S3 O17 Y4 -103(3) . . . . ?
C7 S4 O19 Y4 -140(3) . . . . ?
C8 S4 O19 Y4 117(3) . . . . ?
C8A S4 O19 Y4 -36(4) . . . . ?
Y1 O10 N1 O9 7(3) . . . . ?
Y1 O10 N1 O11 -175(3) . . . . ?
Y1 O9 N1 O10 -7(3) . . . . ?
Y1 O9 N1 O11 176(3) . . . . ?
Y1 O13 N2 O14 171(3) . . . . ?
Y1 O13 N2 O12 -2(3) . . . . ?
Y1 O12 N2 O14 -171(3) . . . . ?
Y1 O12 N2 O13 2(3) . . . . ?
O19 S4 C8 C8 140(5) . . . 2_575 ?
C7 S4 C8 C8 32(6) . . . 2_575 ?

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
C1 H1B O14 0.98 2.28 3.14(5) 145.5 2_565
C2 H2B O12 0.98 2.59 3.32(5) 131.4 .
C3 H3A O10 0.98 2.60 3.53(5) 158.5 3_566
C4 H4A O11 0.98 2.40 3.17(11) 134.9 3_566
C6 H6B O11 0.98 2.37 3.30(6) 157.8 7_456
O23 H8AB S4 1.16 2.33 3.46(7) 163.2 .
C8A H8AB O23 0.98 1.16 1.87(11) 120.6 .
C8A H8AC O7 0.98 2.22 3.04(8) 140.2 .

_refine_diff_density_max         4.680
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.337

