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

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

data_mm486
_database_code_depnum_ccdc_archive 'CCDC 1423127'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-10-30 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            'C14 H13 Dy N8 O8 S'
_chemical_formula_weight         615.88

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.3478(3)
_cell_length_b                   10.5315(4)
_cell_length_c                   11.3151(4)
_cell_angle_alpha                69.422(2)
_cell_angle_beta                 77.825(2)
_cell_angle_gamma                77.336(2)
_cell_volume                     1006.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6292
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.878
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13612
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4926
_reflns_number_gt                4299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_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)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4926
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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
Dy1 Dy 0.68061(2) 0.35665(2) 0.25639(2) 0.02416(8) Uani 1 1 d . . . . .
S1 S 0.27455(12) 0.75001(11) 0.39860(11) 0.0304(2) Uani 1 1 d . . . . .
O1 O 0.2762(4) 0.7303(3) 0.5357(3) 0.0377(7) Uani 1 1 d . . . . .
O2 O 0.6019(3) 0.5534(3) 0.0689(3) 0.0329(7) Uani 1 1 d . . . . .
O3 O 0.8200(3) 0.4369(4) 0.0406(3) 0.0392(8) Uani 1 1 d . . . . .
O4 O 0.7258(4) 0.5906(4) -0.1213(3) 0.0542(10) Uani 1 1 d . . . . .
O5 O 0.7817(4) 0.1136(3) 0.2881(3) 0.0359(7) Uani 1 1 d . . . . .
O6 O 0.9401(3) 0.2475(3) 0.2515(3) 0.0357(7) Uani 1 1 d . . . . .
O7 O 1.0115(4) 0.0275(4) 0.3093(4) 0.0567(11) Uani 1 1 d . . . . .
O8 O 0.5929(4) 0.2720(3) 0.1170(3) 0.0406(8) Uani 1 1 d . . . . .
H8A H 0.6519 0.2033 0.0825 0.061 Uiso 1 1 d R U . . .
H8B H 0.5046 0.3169 0.0712 0.061 Uiso 1 1 d R U . . .
N1 N 0.5023(4) 0.5263(3) 0.3375(3) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.2445(4) 0.6005(4) 0.3991(4) 0.0322(8) Uani 1 1 d . . . . .
N3 N 0.4480(4) 0.7613(4) 0.3313(4) 0.0337(8) Uani 1 1 d . . . . .
N4 N 0.4388(4) 0.2823(4) 0.3635(3) 0.0280(7) Uani 1 1 d . . . . .
N5 N 0.7879(4) 0.5541(4) 0.2514(3) 0.0266(7) Uani 1 1 d . . . . .
N6 N 0.7169(4) 0.5283(4) -0.0079(4) 0.0352(9) Uani 1 1 d . . . . .
N7 N 0.9135(4) 0.1271(4) 0.2832(4) 0.0332(8) Uani 1 1 d . . . . .
N8 N 0.7293(7) 0.0983(6) -0.0308(6) 0.0720(16) Uani 1 1 d . . . . .
C1 C 0.3582(4) 0.5100(4) 0.3765(4) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.5366(5) 0.6516(4) 0.3179(4) 0.0244(8) Uani 1 1 d . . . . .
C3 C 0.3241(5) 0.3735(4) 0.3926(4) 0.0260(8) Uani 1 1 d . . . . .
C4 C 0.1825(5) 0.3413(5) 0.4393(4) 0.0331(9) Uani 1 1 d . . . . .
H4A H 0.1032 0.4076 0.4596 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1593(5) 0.2104(6) 0.4558(5) 0.0401(11) Uani 1 1 d . . . . .
H5A H 0.0631 0.1859 0.4857 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2767(6) 0.1167(5) 0.4284(5) 0.0396(11) Uani 1 1 d . . . . .
H6A H 0.2634 0.0256 0.4416 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4136(5) 0.1556(5) 0.3818(5) 0.0344(10) Uani 1 1 d . . . . .
H7A H 0.4940 0.0902 0.3617 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6957(5) 0.6644(4) 0.2730(4) 0.0269(8) Uani 1 1 d . . . . .
C9 C 0.7488(6) 0.7845(5) 0.2565(5) 0.0358(10) Uani 1 1 d . . . . .
H9A H 0.6829 0.8612 0.2727 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8963(6) 0.7909(5) 0.2169(5) 0.0413(11) Uani 1 1 d . . . . .
H10A H 0.9337 0.8721 0.2050 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9913(6) 0.6779(5) 0.1942(5) 0.0390(11) Uani 1 1 d . . . . .
H11A H 1.0942 0.6801 0.1665 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9314(5) 0.5615(5) 0.2131(5) 0.0336(10) Uani 1 1 d . . . . .
H12A H 0.9958 0.4836 0.1979 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7198(7) 0.0080(7) -0.0580(6) 0.0549(15) Uani 1 1 d . . . . .
C14 C 0.7074(9) -0.1088(8) -0.0892(7) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.6621 -0.1753 -0.0134 0.093 Uiso 1 1 calc R U . . .
H14B H 0.8062 -0.1515 -0.1188 0.093 Uiso 1 1 calc R U . . .
H14C H 0.6454 -0.0799 -0.1569 0.093 Uiso 1 1 calc R U . . .


_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
Dy1 O1 2.293(3) 2_666 ?
Dy1 O8 2.411(3) . ?
Dy1 O6 2.444(3) . ?
Dy1 O5 2.452(3) . ?
Dy1 N1 2.452(3) . ?
Dy1 O3 2.463(3) . ?
Dy1 N5 2.478(3) . ?
Dy1 N4 2.479(4) . ?
Dy1 O2 2.497(3) . ?
Dy1 N7 2.851(3) . ?
Dy1 N6 2.893(4) . ?
S1 O1 1.494(3) . ?
S1 N3 1.650(4) . ?
S1 N2 1.656(4) . ?
O1 Dy1 2.293(3) 2_666 ?
O2 N6 1.275(5) . ?
O3 N6 1.266(5) . ?
O4 N6 1.213(5) . ?
O5 N7 1.259(5) . ?
O6 N7 1.256(5) . ?
O7 N7 1.225(5) . ?
N1 C1 1.355(5) . ?
N1 C2 1.358(5) . ?
N2 C1 1.310(5) . ?
N3 C2 1.302(5) . ?
N4 C7 1.342(6) . ?
N4 C3 1.342(5) . ?
N5 C12 1.330(6) . ?
N5 C8 1.351(5) . ?
N8 C13 1.123(8) . ?
C1 C3 1.481(6) . ?
C2 C8 1.487(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.385(7) . ?
C5 C6 1.367(7) . ?
C6 C7 1.370(7) . ?
C8 C9 1.397(6) . ?
C9 C10 1.365(7) . ?
C10 C11 1.388(7) . ?
C11 C12 1.389(6) . ?
C13 C14 1.427(9) . ?

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 Dy1 O8 135.01(12) 2_666 . ?
O1 Dy1 O6 73.65(12) 2_666 . ?
O8 Dy1 O6 102.62(11) . . ?
O1 Dy1 O5 75.37(11) 2_666 . ?
O8 Dy1 O5 68.69(10) . . ?
O6 Dy1 O5 51.96(11) . . ?
O1 Dy1 N1 82.08(11) 2_666 . ?
O8 Dy1 N1 115.55(11) . . ?
O6 Dy1 N1 141.57(11) . . ?
O5 Dy1 N1 147.26(12) . . ?
O1 Dy1 O3 138.90(11) 2_666 . ?
O8 Dy1 O3 71.24(12) . . ?
O6 Dy1 O3 69.05(11) . . ?
O5 Dy1 O3 94.25(12) . . ?
N1 Dy1 O3 118.19(11) . . ?
O1 Dy1 N5 84.14(12) 2_666 . ?
O8 Dy1 N5 140.61(12) . . ?
O6 Dy1 N5 82.02(11) . . ?
O5 Dy1 N5 133.08(11) . . ?
N1 Dy1 N5 66.00(11) . . ?
O3 Dy1 N5 74.34(12) . . ?
O1 Dy1 N4 80.03(12) 2_666 . ?
O8 Dy1 N4 72.26(12) . . ?
O6 Dy1 N4 135.55(11) . . ?
O5 Dy1 N4 87.25(12) . . ?
N1 Dy1 N4 65.43(12) . . ?
O3 Dy1 N4 140.04(11) . . ?
N5 Dy1 N4 130.42(12) . . ?
O1 Dy1 O2 150.89(11) 2_666 . ?
O8 Dy1 O2 70.58(11) . . ?
O6 Dy1 O2 119.68(11) . . ?
O5 Dy1 O2 133.66(11) . . ?
N1 Dy1 O2 72.15(11) . . ?
O3 Dy1 O2 51.66(10) . . ?
N5 Dy1 O2 73.29(11) . . ?
N4 Dy1 O2 100.62(11) . . ?
O1 Dy1 N7 70.67(11) 2_666 . ?
O8 Dy1 N7 86.93(11) . . ?
O6 Dy1 N7 26.02(11) . . ?
O5 Dy1 N7 26.09(11) . . ?
N1 Dy1 N7 152.60(11) . . ?
O3 Dy1 N7 82.68(11) . . ?
N5 Dy1 N7 107.21(11) . . ?
N4 Dy1 N7 111.04(11) . . ?
O2 Dy1 N7 133.19(11) . . ?
O1 Dy1 N6 156.67(12) 2_666 . ?
O8 Dy1 N6 66.54(12) . . ?
O6 Dy1 N6 94.65(11) . . ?
O5 Dy1 N6 113.66(12) . . ?
N1 Dy1 N6 96.36(11) . . ?
O3 Dy1 N6 25.77(10) . . ?
N5 Dy1 N6 74.12(11) . . ?
N4 Dy1 N6 120.64(11) . . ?
O2 Dy1 N6 26.06(10) . . ?
N7 Dy1 N6 107.44(11) . . ?
O1 S1 N3 104.2(2) . . ?
O1 S1 N2 104.3(2) . . ?
N3 S1 N2 105.82(19) . . ?
S1 O1 Dy1 164.0(2) . 2_666 ?
N6 O2 Dy1 94.6(2) . . ?
N6 O3 Dy1 96.4(3) . . ?
N7 O5 Dy1 95.0(2) . . ?
N7 O6 Dy1 95.4(2) . . ?
C1 N1 C2 117.4(3) . . ?
C1 N1 Dy1 120.5(3) . . ?
C2 N1 Dy1 120.5(3) . . ?
C1 N2 S1 118.9(3) . . ?
C2 N3 S1 119.2(3) . . ?
C7 N4 C3 117.9(4) . . ?
C7 N4 Dy1 121.7(3) . . ?
C3 N4 Dy1 120.0(3) . . ?
C12 N5 C8 118.8(4) . . ?
C12 N5 Dy1 121.8(3) . . ?
C8 N5 Dy1 118.9(3) . . ?
O4 N6 O3 122.5(4) . . ?
O4 N6 O2 120.9(4) . . ?
O3 N6 O2 116.6(4) . . ?
O4 N6 Dy1 173.3(3) . . ?
O3 N6 Dy1 57.8(2) . . ?
O2 N6 Dy1 59.4(2) . . ?
O7 N7 O6 121.3(4) . . ?
O7 N7 O5 121.6(4) . . ?
O6 N7 O5 117.0(3) . . ?
O7 N7 Dy1 172.6(3) . . ?
O6 N7 Dy1 58.57(19) . . ?
O5 N7 Dy1 58.94(19) . . ?
N2 C1 N1 128.3(4) . . ?
N2 C1 C3 115.8(4) . . ?
N1 C1 C3 115.9(3) . . ?
N3 C2 N1 128.4(4) . . ?
N3 C2 C8 116.5(4) . . ?
N1 C2 C8 115.2(3) . . ?
N4 C3 C4 122.4(4) . . ?
N4 C3 C1 116.2(4) . . ?
C4 C3 C1 121.4(4) . . ?
C5 C4 C3 118.4(4) . . ?
C6 C5 C4 119.2(5) . . ?
C5 C6 C7 119.3(5) . . ?
N4 C7 C6 122.7(4) . . ?
N5 C8 C9 121.1(4) . . ?
N5 C8 C2 117.3(4) . . ?
C9 C8 C2 121.5(4) . . ?
C10 C9 C8 119.4(5) . . ?
C9 C10 C11 119.6(4) . . ?
C10 C11 C12 118.0(5) . . ?
N5 C12 C11 123.0(4) . . ?
N8 C13 C14 178.6(7) . . ?

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
N3 S1 O1 Dy1 -65.8(9) . . . 2_666 ?
N2 S1 O1 Dy1 45.0(9) . . . 2_666 ?
O1 S1 N2 C1 -95.4(4) . . . . ?
N3 S1 N2 C1 14.3(4) . . . . ?
O1 S1 N3 C2 94.8(4) . . . . ?
N2 S1 N3 C2 -14.9(4) . . . . ?
Dy1 O3 N6 O4 -172.1(4) . . . . ?
Dy1 O3 N6 O2 8.6(4) . . . . ?
Dy1 O2 N6 O4 172.2(4) . . . . ?
Dy1 O2 N6 O3 -8.4(4) . . . . ?
Dy1 O6 N7 O7 -171.3(4) . . . . ?
Dy1 O6 N7 O5 8.1(4) . . . . ?
Dy1 O5 N7 O7 171.3(4) . . . . ?
Dy1 O5 N7 O6 -8.0(4) . . . . ?
S1 N2 C1 N1 -8.1(6) . . . . ?
S1 N2 C1 C3 173.5(3) . . . . ?
C2 N1 C1 N2 -0.4(6) . . . . ?
Dy1 N1 C1 N2 -165.9(3) . . . . ?
C2 N1 C1 C3 178.0(3) . . . . ?
Dy1 N1 C1 C3 12.5(4) . . . . ?
S1 N3 C2 N1 9.4(6) . . . . ?
S1 N3 C2 C8 -171.9(3) . . . . ?
C1 N1 C2 N3 -0.3(6) . . . . ?
Dy1 N1 C2 N3 165.3(3) . . . . ?
C1 N1 C2 C8 -179.0(3) . . . . ?
Dy1 N1 C2 C8 -13.4(4) . . . . ?
C7 N4 C3 C4 -0.6(6) . . . . ?
Dy1 N4 C3 C4 172.6(3) . . . . ?
C7 N4 C3 C1 177.3(4) . . . . ?
Dy1 N4 C3 C1 -9.5(5) . . . . ?
N2 C1 C3 N4 176.8(4) . . . . ?
N1 C1 C3 N4 -1.8(5) . . . . ?
N2 C1 C3 C4 -5.3(6) . . . . ?
N1 C1 C3 C4 176.1(4) . . . . ?
N4 C3 C4 C5 -0.2(6) . . . . ?
C1 C3 C4 C5 -178.0(4) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C4 C5 C6 C7 -1.9(7) . . . . ?
C3 N4 C7 C6 0.1(7) . . . . ?
Dy1 N4 C7 C6 -173.0(4) . . . . ?
C5 C6 C7 N4 1.1(7) . . . . ?
C12 N5 C8 C9 -0.4(6) . . . . ?
Dy1 N5 C8 C9 -172.4(3) . . . . ?
C12 N5 C8 C2 -179.0(4) . . . . ?
Dy1 N5 C8 C2 9.1(5) . . . . ?
N3 C2 C8 N5 -176.2(4) . . . . ?
N1 C2 C8 N5 2.6(5) . . . . ?
N3 C2 C8 C9 5.2(6) . . . . ?
N1 C2 C8 C9 -175.9(4) . . . . ?
N5 C8 C9 C10 0.5(7) . . . . ?
C2 C8 C9 C10 179.0(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C8 N5 C12 C11 0.0(7) . . . . ?
Dy1 N5 C12 C11 171.8(4) . . . . ?
C10 C11 C12 N5 0.2(7) . . . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.150



####################################################################### 
# 
# 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_mm520_5
_database_code_depnum_ccdc_archive 'CCDC 1423128'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-10-30 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            'C14 H13 N8 O8 S Y'
_chemical_formula_weight         542.29

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.347(2)
_cell_length_b                   10.531(2)
_cell_length_c                   11.323(2)
_cell_angle_alpha                69.422(5)
_cell_angle_beta                 77.684(5)
_cell_angle_gamma                77.232(5)
_cell_volume                     1006.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4509
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.064
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.577873
_exptl_absorpt_correction_T_max  0.745690
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4842
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         28.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             4842
_reflns_number_gt                3054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.68048(6) 0.35684(6) 0.25633(6) 0.02210(19) Uani 1 1 d . . . . .
S1 S 0.27451(17) 0.74925(16) 0.40017(17) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.2774(5) 0.7293(5) 0.5374(5) 0.0350(11) Uani 1 1 d . . . . .
O2 O 0.6011(5) 0.5529(5) 0.0699(5) 0.0322(11) Uani 1 1 d . . . . .
O3 O 0.8198(5) 0.4374(5) 0.0412(5) 0.0353(11) Uani 1 1 d . . . . .
O4 O 0.7243(6) 0.5912(6) -0.1201(5) 0.0526(15) Uani 1 1 d . . . . .
O5 O 0.9394(5) 0.2483(4) 0.2513(5) 0.0343(12) Uani 1 1 d . . . . .
O6 O 0.7801(5) 0.1150(5) 0.2894(5) 0.0332(11) Uani 1 1 d . . . . .
O7 O 1.0094(6) 0.0281(5) 0.3104(7) 0.0581(18) Uani 1 1 d . . . . .
O8 O 0.5934(5) 0.2724(5) 0.1179(5) 0.0424(13) Uani 1 1 d . . . . .
H8B H 0.6422 0.2127 0.0695 0.064 Uiso 1 1 d R U . . .
H8C H 0.4830 0.2862 0.1207 0.064 Uiso 1 1 d R U . . .
N1 N 0.5022(5) 0.5263(5) 0.3365(5) 0.0214(11) Uani 1 1 d . . . . .
N2 N 0.2440(5) 0.5995(6) 0.4002(6) 0.0307(13) Uani 1 1 d . . . . .
N3 N 0.4485(6) 0.7615(5) 0.3323(6) 0.0301(13) Uani 1 1 d . . . . .
N4 N 0.4399(5) 0.2819(5) 0.3642(6) 0.0249(12) Uani 1 1 d . . . . .
N5 N 0.7875(5) 0.5541(5) 0.2505(5) 0.0233(11) Uani 1 1 d . . . . .
N6 N 0.7167(6) 0.5280(6) -0.0061(6) 0.0360(14) Uani 1 1 d . . . . .
N7 N 0.9119(6) 0.1282(6) 0.2830(6) 0.0338(14) Uani 1 1 d . . . . .
N8 N 0.7293(10) 0.0999(9) -0.0302(9) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.3583(6) 0.5097(6) 0.3767(6) 0.0239(13) Uani 1 1 d . . . . .
C2 C 0.5377(7) 0.6508(6) 0.3171(6) 0.0250(13) Uani 1 1 d . . . . .
C3 C 0.3235(6) 0.3723(6) 0.3937(6) 0.0211(12) Uani 1 1 d . . . . .
C4 C 0.1822(6) 0.3395(7) 0.4394(7) 0.0296(15) Uani 1 1 d . . . . .
H4 H 0.1022 0.4063 0.4579 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1593(8) 0.2089(8) 0.4579(8) 0.0390(18) Uani 1 1 d . . . . .
H5 H 0.0636 0.1835 0.4907 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2780(8) 0.1149(7) 0.4277(8) 0.0372(18) Uani 1 1 d . . . . .
H6 H 0.2653 0.0239 0.4398 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4141(7) 0.1554(7) 0.3802(7) 0.0340(16) Uani 1 1 d . . . . .
H7 H 0.4943 0.0912 0.3574 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6968(6) 0.6640(6) 0.2728(6) 0.0235(13) Uani 1 1 d . . . . .
C9 C 0.7492(8) 0.7840(7) 0.2567(7) 0.0336(16) Uani 1 1 d . . . . .
H9 H 0.6834 0.8605 0.2734 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8973(8) 0.7894(7) 0.2164(8) 0.0382(18) Uani 1 1 d . . . . .
H10 H 0.9352 0.8704 0.2044 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9896(8) 0.6792(7) 0.1937(8) 0.0377(18) Uani 1 1 d . . . . .
H11 H 1.0925 0.6816 0.1658 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9304(7) 0.5621(7) 0.2122(7) 0.0285(15) Uani 1 1 d . . . . .
H12 H 0.9953 0.4846 0.1966 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7184(10) 0.0085(10) -0.0574(9) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.7062(12) -0.1087(11) -0.0917(11) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.8026 -0.1420 -0.1342 0.116 Uiso 1 1 calc R U . . .
H14B H 0.6323 -0.0811 -0.1496 0.116 Uiso 1 1 calc R U . . .
H14C H 0.6754 -0.1820 -0.0145 0.116 Uiso 1 1 calc R U . . .


_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 2.276(5) 2_666 ?
Y1 O8 2.399(5) . ?
Y1 O6 2.434(4) . ?
Y1 O5 2.435(4) . ?
Y1 N1 2.442(5) . ?
Y1 O3 2.456(5) . ?
Y1 N4 2.471(5) . ?
Y1 N5 2.473(5) . ?
Y1 O2 2.490(5) . ?
Y1 N7 2.834(5) . ?
Y1 N6 2.876(7) . ?
S1 O1 1.498(5) . ?
S1 N3 1.656(6) . ?
S1 N2 1.663(6) . ?
O1 Y1 2.276(5) 2_666 ?
O2 N6 1.270(8) . ?
O3 N6 1.257(7) . ?
O4 N6 1.221(8) . ?
O5 N7 1.257(7) . ?
O6 N7 1.254(7) . ?
O7 N7 1.226(7) . ?
N1 C1 1.354(7) . ?
N1 C2 1.355(8) . ?
N2 C1 1.310(7) . ?
N3 C2 1.317(8) . ?
N4 C3 1.346(7) . ?
N4 C7 1.349(8) . ?
N5 C12 1.325(8) . ?
N5 C8 1.342(7) . ?
N8 C13 1.139(11) . ?
C1 C3 1.490(9) . ?
C2 C8 1.486(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.376(10) . ?
C5 C6 1.385(10) . ?
C6 C7 1.370(9) . ?
C8 C9 1.394(9) . ?
C9 C10 1.369(10) . ?
C10 C11 1.352(10) . ?
C11 C12 1.394(9) . ?
C13 C14 1.450(12) . ?

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 O8 134.96(18) 2_666 . ?
O1 Y1 O6 75.06(17) 2_666 . ?
O8 Y1 O6 68.86(16) . . ?
O1 Y1 O5 73.72(17) 2_666 . ?
O8 Y1 O5 102.72(17) . . ?
O6 Y1 O5 52.27(14) . . ?
O1 Y1 N1 82.19(17) 2_666 . ?
O8 Y1 N1 115.40(16) . . ?
O6 Y1 N1 146.94(18) . . ?
O5 Y1 N1 141.60(16) . . ?
O1 Y1 O3 138.97(16) 2_666 . ?
O8 Y1 O3 71.42(17) . . ?
O6 Y1 O3 94.86(17) . . ?
O5 Y1 O3 69.10(16) . . ?
N1 Y1 O3 117.89(17) . . ?
O1 Y1 N4 79.67(18) 2_666 . ?
O8 Y1 N4 72.37(18) . . ?
O6 Y1 N4 86.73(16) . . ?
O5 Y1 N4 135.34(16) . . ?
N1 Y1 N4 65.57(16) . . ?
O3 Y1 N4 140.36(17) . . ?
O1 Y1 N5 84.33(17) 2_666 . ?
O8 Y1 N5 140.47(19) . . ?
O6 Y1 N5 133.22(15) . . ?
O5 Y1 N5 81.91(15) . . ?
N1 Y1 N5 66.09(16) . . ?
O3 Y1 N5 74.00(18) . . ?
N4 Y1 N5 130.58(17) . . ?
O1 Y1 O2 150.81(16) 2_666 . ?
O8 Y1 O2 70.57(16) . . ?
O6 Y1 O2 134.08(17) . . ?
O5 Y1 O2 119.85(16) . . ?
N1 Y1 O2 71.85(16) . . ?
O3 Y1 O2 51.75(15) . . ?
N4 Y1 O2 100.73(16) . . ?
N5 Y1 O2 73.25(16) . . ?
O1 Y1 N7 70.74(17) 2_666 . ?
O8 Y1 N7 86.85(17) . . ?
O6 Y1 N7 26.15(15) . . ?
O5 Y1 N7 26.23(15) . . ?
N1 Y1 N7 152.79(18) . . ?
O3 Y1 N7 82.88(17) . . ?
N4 Y1 N7 110.68(17) . . ?
N5 Y1 N7 107.34(16) . . ?
O2 Y1 N7 133.40(17) . . ?
O1 Y1 N6 156.62(17) 2_666 . ?
O8 Y1 N6 66.72(18) . . ?
O6 Y1 N6 114.24(17) . . ?
O5 Y1 N6 94.70(17) . . ?
N1 Y1 N6 96.06(17) . . ?
O3 Y1 N6 25.77(15) . . ?
N4 Y1 N6 120.96(17) . . ?
N5 Y1 N6 73.80(17) . . ?
O2 Y1 N6 26.14(15) . . ?
N7 Y1 N6 107.61(18) . . ?
O1 S1 N3 103.8(3) . . ?
O1 S1 N2 104.6(3) . . ?
N3 S1 N2 106.2(3) . . ?
S1 O1 Y1 164.3(3) . 2_666 ?
N6 O2 Y1 94.2(4) . . ?
N6 O3 Y1 96.1(4) . . ?
N7 O5 Y1 94.9(3) . . ?
N7 O6 Y1 95.0(3) . . ?
C1 N1 C2 117.9(5) . . ?
C1 N1 Y1 120.6(4) . . ?
C2 N1 Y1 120.1(4) . . ?
C1 N2 S1 118.5(4) . . ?
C2 N3 S1 118.9(5) . . ?
C3 N4 C7 117.2(5) . . ?
C3 N4 Y1 120.6(4) . . ?
C7 N4 Y1 121.6(4) . . ?
C12 N5 C8 118.1(5) . . ?
C12 N5 Y1 122.1(4) . . ?
C8 N5 Y1 119.4(4) . . ?
O4 N6 O3 122.7(6) . . ?
O4 N6 O2 120.0(6) . . ?
O3 N6 O2 117.3(6) . . ?
O4 N6 Y1 173.0(5) . . ?
O3 N6 Y1 58.1(4) . . ?
O2 N6 Y1 59.7(3) . . ?
O7 N7 O6 121.5(6) . . ?
O7 N7 O5 121.1(6) . . ?
O6 N7 O5 117.3(5) . . ?
O7 N7 Y1 171.9(5) . . ?
O6 N7 Y1 58.8(3) . . ?
O5 N7 Y1 58.9(3) . . ?
N2 C1 N1 128.7(6) . . ?
N2 C1 C3 115.2(5) . . ?
N1 C1 C3 116.2(5) . . ?
N3 C2 N1 128.0(6) . . ?
N3 C2 C8 116.0(5) . . ?
N1 C2 C8 115.9(5) . . ?
N4 C3 C4 122.6(6) . . ?
N4 C3 C1 115.2(5) . . ?
C4 C3 C1 122.2(5) . . ?
C5 C4 C3 119.1(6) . . ?
C4 C5 C6 118.9(6) . . ?
C7 C6 C5 118.8(6) . . ?
N4 C7 C6 123.3(6) . . ?
N5 C8 C9 121.8(6) . . ?
N5 C8 C2 116.6(5) . . ?
C9 C8 C2 121.6(6) . . ?
C10 C9 C8 118.8(6) . . ?
C11 C10 C9 119.8(6) . . ?
C10 C11 C12 118.6(7) . . ?
N5 C12 C11 122.9(6) . . ?
N8 C13 C14 179.4(11) . . ?

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
N3 S1 O1 Y1 -67.7(11) . . . 2_666 ?
N2 S1 O1 Y1 43.4(12) . . . 2_666 ?
O1 S1 N2 C1 -95.2(6) . . . . ?
N3 S1 N2 C1 14.2(6) . . . . ?
O1 S1 N3 C2 95.7(5) . . . . ?
N2 S1 N3 C2 -14.2(6) . . . . ?
Y1 O3 N6 O4 -171.8(6) . . . . ?
Y1 O3 N6 O2 8.2(6) . . . . ?
Y1 O2 N6 O4 171.9(6) . . . . ?
Y1 O2 N6 O3 -8.1(6) . . . . ?
Y1 O6 N7 O7 170.6(6) . . . . ?
Y1 O6 N7 O5 -7.1(6) . . . . ?
Y1 O5 N7 O7 -170.6(6) . . . . ?
Y1 O5 N7 O6 7.1(6) . . . . ?
S1 N2 C1 N1 -8.7(10) . . . . ?
S1 N2 C1 C3 173.0(4) . . . . ?
C2 N1 C1 N2 0.2(10) . . . . ?
Y1 N1 C1 N2 -166.4(6) . . . . ?
C2 N1 C1 C3 178.5(5) . . . . ?
Y1 N1 C1 C3 11.9(7) . . . . ?
S1 N3 C2 N1 8.6(9) . . . . ?
S1 N3 C2 C8 -171.6(5) . . . . ?
C1 N1 C2 N3 -0.1(10) . . . . ?
Y1 N1 C2 N3 166.6(5) . . . . ?
C1 N1 C2 C8 -179.9(6) . . . . ?
Y1 N1 C2 C8 -13.2(7) . . . . ?
C7 N4 C3 C4 0.4(9) . . . . ?
Y1 N4 C3 C4 171.8(5) . . . . ?
C7 N4 C3 C1 178.9(6) . . . . ?
Y1 N4 C3 C1 -9.7(7) . . . . ?
N2 C1 C3 N4 177.2(6) . . . . ?
N1 C1 C3 N4 -1.3(8) . . . . ?
N2 C1 C3 C4 -4.3(9) . . . . ?
N1 C1 C3 C4 177.2(6) . . . . ?
N4 C3 C4 C5 1.1(10) . . . . ?
C1 C3 C4 C5 -177.3(6) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C4 C5 C6 C7 -0.2(12) . . . . ?
C3 N4 C7 C6 -1.9(10) . . . . ?
Y1 N4 C7 C6 -173.2(6) . . . . ?
C5 C6 C7 N4 1.8(12) . . . . ?
C12 N5 C8 C9 -0.1(10) . . . . ?
Y1 N5 C8 C9 -172.7(5) . . . . ?
C12 N5 C8 C2 -179.3(6) . . . . ?
Y1 N5 C8 C2 8.1(8) . . . . ?
N3 C2 C8 N5 -176.6(6) . . . . ?
N1 C2 C8 N5 3.2(9) . . . . ?
N3 C2 C8 C9 4.2(10) . . . . ?
N1 C2 C8 C9 -176.0(6) . . . . ?
N5 C8 C9 C10 0.4(11) . . . . ?
C2 C8 C9 C10 179.6(7) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C8 N5 C12 C11 -0.2(10) . . . . ?
Y1 N5 C12 C11 172.1(5) . . . . ?
C10 C11 C12 N5 0.3(11) . . . . ?

_refine_diff_density_max         1.294
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.159



