# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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data_shelxs

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H17 N5 O4 S'
_chemical_formula_sum            'C17 H17 N5 O4 S'
_chemical_formula_weight         387.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.949(2)
_cell_length_b                   24.489(9)
_cell_length_c                   10.960(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.085(7)
_cell_angle_gamma                90
_cell_volume                     1816.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5616
_cell_measurement_theta_min      3.1416
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14634
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.142
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             7772
_reflns_number_gt                6174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.893
_reflns_Friedel_fraction_full    0.925

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.06(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7772
_refine_ls_number_parameters     489
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
S1 S 0.92053(11) 0.15168(3) 0.64501(7) 0.01811(18) Uani 1 1 d . . . . .
N7 N 1.0699(3) 0.05187(10) 0.7558(2) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.6801(4) 0.12783(13) 0.5746(3) 0.0166(6) Uani 1 1 d . . . . .
H18A H 0.6488 0.0963 0.6233 0.020 Uiso 1 1 calc R U . . .
H18B H 0.5836 0.1571 0.5791 0.020 Uiso 1 1 calc R U . . .
O7 O 0.9980(3) 0.18306(9) 0.5571(2) 0.0260(5) Uani 1 1 d . . . . .
O8 O 0.9129(3) 0.17448(9) 0.7641(2) 0.0249(5) Uani 1 1 d . . . . .
N9 N 1.3105(4) 0.03762(12) 0.6694(3) 0.0246(6) Uani 1 1 d . . . . .
C28 C 1.0754(4) 0.09281(13) 0.6750(3) 0.0152(6) Uani 1 1 d . . . . .
N8 N 1.2194(4) 0.01725(12) 0.7508(3) 0.0227(6) Uani 1 1 d . . . . .
N10 N 1.2254(4) 0.08506(12) 0.6213(3) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.4936(4) 0.12147(12) 0.1699(2) 0.0347(6) Uani 1 1 d . . . . .
C29 C 0.9372(4) 0.04045(12) 0.8371(3) 0.0178(7) Uani 1 1 d . . . . .
N6 N 0.4151(4) 0.09354(12) 0.2379(3) 0.0241(6) Uani 1 1 d . . . . .
C30 C 0.8207(5) -0.00601(14) 0.8140(3) 0.0228(7) Uani 1 1 d . . . . .
H30 H 0.8285 -0.0298 0.7468 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8967(5) 0.04914(15) 0.3633(3) 0.0226(7) Uani 1 1 d . . . . .
H25 H 0.9447 0.0804 0.3283 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9324(5) 0.07548(14) 0.9346(3) 0.0246(8) Uani 1 1 d . . . . .
H34 H 1.0156 0.1067 0.9496 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7442(4) 0.05473(13) 0.4247(3) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.6550(4) 0.11033(13) 0.4366(3) 0.0167(6) Uani 1 1 d . . . . .
H19 H 0.7257 0.1376 0.3947 0.020 Uiso 1 1 calc R U . . .
C23 C 0.9107(5) -0.04751(15) 0.4019(3) 0.0294(8) Uani 1 1 d . . . . .
H23 H 0.9663 -0.0823 0.3933 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7591(5) -0.04243(16) 0.4644(4) 0.0290(8) Uani 1 1 d . . . . .
H22 H 0.7124 -0.0738 0.4998 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6927(5) -0.01701(15) 0.8910(4) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.6117 -0.0487 0.8772 0.034 Uiso 1 1 calc R U . . .
O6 O 0.3245(4) 0.05176(12) 0.2043(3) 0.0449(7) Uani 1 1 d . . . . .
C26 C 0.4331(5) 0.11281(14) 0.3721(3) 0.0199(7) Uani 1 1 d . . . . .
H26 H 0.3582 0.0874 0.4157 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9807(5) -0.00179(15) 0.3522(3) 0.0276(8) Uani 1 1 d . . . . .
H24 H 1.0860 -0.0050 0.3105 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6754(5) 0.00806(15) 0.4754(3) 0.0239(7) Uani 1 1 d . . . . .
H21 H 0.5706 0.0111 0.5175 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6829(5) 0.01847(16) 0.9888(4) 0.0303(9) Uani 1 1 d . . . . .
H32 H 0.5934 0.0113 1.0407 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8020(6) 0.06380(15) 1.0106(4) 0.0303(9) Uani 1 1 d . . . . .
H33 H 0.7954 0.0875 1.0782 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3433(5) 0.16907(16) 0.3672(3) 0.0325(9) Uani 1 1 d . . . . .
H27A H 0.4296 0.1954 0.3384 0.049 Uiso 1 1 calc R U . . .
H27B H 0.3284 0.1794 0.4510 0.049 Uiso 1 1 calc R U . . .
H27C H 0.2134 0.1690 0.3091 0.049 Uiso 1 1 calc R U . . .
S2 S 0.85936(11) 0.22788(3) 0.14294(7) 0.01857(17) Uani 1 1 d . . . . .
O3 O 0.8685(3) 0.20211(10) 0.2614(2) 0.0260(5) Uani 1 1 d . . . . .
N5 N 1.1800(4) 0.28843(12) 0.1213(3) 0.0229(6) Uani 1 1 d . . . . .
O4 O 0.9103(4) 0.19811(10) 0.0425(2) 0.0284(6) Uani 1 1 d . . . . .
N3 N 1.1901(4) 0.35684(12) 0.2526(3) 0.0231(6) Uani 1 1 d . . . . .
N2 N 1.0325(4) 0.32485(10) 0.2561(2) 0.0168(6) Uani 1 1 d . . . . .
C11 C 1.0298(4) 0.28361(13) 0.1739(3) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.9067(5) 0.33659(13) 0.3407(3) 0.0177(7) Uani 1 1 d . . . . .
C13 C 0.9153(5) 0.30206(14) 0.4425(3) 0.0242(8) Uani 1 1 d . . . . .
H13 H 1.0025 0.2717 0.4565 0.029 Uiso 1 1 calc R U . . .
O1 O 0.2780(4) 0.29018(14) -0.2638(3) 0.0507(9) Uani 1 1 d . . . . .
O2 O 0.4663(4) 0.24490(11) -0.3573(2) 0.0343(6) Uani 1 1 d . . . . .
C17 C 0.7844(5) 0.38204(13) 0.3191(3) 0.0205(7) Uani 1 1 d . . . . .
H17 H 0.7834 0.4054 0.2497 0.025 Uiso 1 1 calc R U . . .
C1 C 0.6211(4) 0.25693(13) 0.0944(3) 0.0184(6) Uani 1 1 d . . . . .
H1A H 0.5244 0.2291 0.1073 0.022 Uiso 1 1 calc R U . . .
H1B H 0.6127 0.2875 0.1520 0.022 Uiso 1 1 calc R U . . .
N4 N 1.2779(4) 0.33434(12) 0.1721(3) 0.0259(7) Uani 1 1 d . . . . .
C2 C 0.5520(5) 0.27856(13) -0.0399(3) 0.0207(7) Uani 1 1 d . . . . .
H2 H 0.4173 0.2940 -0.0449 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6778(5) 0.32635(13) -0.0665(3) 0.0199(7) Uani 1 1 d . . . . .
N1 N 0.4146(4) 0.25929(13) -0.2630(3) 0.0271(7) Uani 1 1 d . . . . .
C15 C 0.6673(5) 0.35813(16) 0.5022(3) 0.0296(8) Uani 1 1 d . . . . .
H15 H 0.5831 0.3653 0.5576 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6640(5) 0.39255(15) 0.4012(3) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.5789 0.4234 0.3883 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8386(5) 0.32062(15) -0.1204(3) 0.0261(8) Uani 1 1 d . . . . .
H8 H 0.8721 0.2855 -0.1463 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4036(6) 0.18500(15) -0.1157(4) 0.0329(9) Uani 1 1 d . . . . .
H10A H 0.2781 0.1976 -0.0992 0.049 Uiso 1 1 calc R U . . .
H10B H 0.4774 0.1647 -0.0430 0.049 Uiso 1 1 calc R U . . .
H10C H 0.3774 0.1612 -0.1895 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5248(5) 0.23402(14) -0.1398(3) 0.0229(7) Uani 1 1 d . . . . .
H9 H 0.6575 0.2212 -0.1489 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9046(6) 0.41646(16) -0.0983(3) 0.0329(9) Uani 1 1 d . . . . .
H6A H 0.9830 0.4473 -0.1080 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7433(6) 0.42284(16) -0.0452(4) 0.0355(9) Uani 1 1 d . . . . .
H5 H 0.7098 0.4580 -0.0199 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7926(6) 0.31337(15) 0.5230(4) 0.0305(9) Uani 1 1 d . . . . .
H14 H 0.7944 0.2903 0.5928 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6309(6) 0.37802(15) -0.0290(4) 0.0299(8) Uani 1 1 d . . . . .
H4 H 0.5208 0.3825 0.0080 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9522(5) 0.36591(17) -0.1371(3) 0.0312(8) Uani 1 1 d . . . . .
H7 H 1.0615 0.3618 -0.1750 0.037 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
S1 O7 1.429(2) . ?
S1 O8 1.431(2) . ?
S1 C18 1.774(3) . ?
S1 C28 1.785(3) . ?
N7 C28 1.344(4) . ?
N7 N8 1.352(3) . ?
N7 C29 1.446(4) . ?
C18 C19 1.543(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N9 N8 1.305(4) . ?
N9 N10 1.355(4) . ?
C28 N10 1.322(4) . ?
O5 N6 1.227(4) . ?
C29 C34 1.377(5) . ?
C29 C30 1.386(4) . ?
N6 O6 1.214(4) . ?
N6 C26 1.523(4) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9500 . ?
C25 C20 1.385(4) . ?
C25 C24 1.394(5) . ?
C25 H25 0.9500 . ?
C34 C33 1.392(5) . ?
C34 H34 0.9500 . ?
C20 C21 1.401(4) . ?
C20 C19 1.514(4) . ?
C19 C26 1.545(4) . ?
C19 H19 1.0000 . ?
C23 C24 1.381(5) . ?
C23 C22 1.386(5) . ?
C23 H23 0.9500 . ?
C22 C21 1.383(5) . ?
C22 H22 0.9500 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9500 . ?
C26 C27 1.509(5) . ?
C26 H26 1.0000 . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S2 O4 1.430(2) . ?
S2 O3 1.432(2) . ?
S2 C1 1.769(3) . ?
S2 C11 1.789(3) . ?
N5 C11 1.307(4) . ?
N5 N4 1.366(4) . ?
N3 N4 1.303(4) . ?
N3 N2 1.355(4) . ?
N2 C11 1.351(4) . ?
N2 C12 1.440(4) . ?
C12 C17 1.388(4) . ?
C12 C13 1.390(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
O1 N1 1.212(4) . ?
O2 N1 1.221(4) . ?
C17 C16 1.384(5) . ?
C17 H17 0.9500 . ?
C1 C2 1.536(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.526(4) . ?
C2 C3 1.528(5) . ?
C2 H2 1.0000 . ?
C3 C8 1.384(5) . ?
C3 C4 1.392(5) . ?
N1 C9 1.525(4) . ?
C15 C14 1.386(5) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C8 C7 1.397(5) . ?
C8 H8 0.9500 . ?
C10 C9 1.523(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9 1.0000 . ?
C6 C7 1.373(6) . ?
C6 C5 1.384(6) . ?
C6 H6A 0.9500 . ?
C5 C4 1.381(5) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?

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
O7 S1 O8 120.12(15) . . ?
O7 S1 C18 110.21(15) . . ?
O8 S1 C18 107.44(14) . . ?
O7 S1 C28 104.76(14) . . ?
O8 S1 C28 107.02(14) . . ?
C18 S1 C28 106.48(15) . . ?
C28 N7 N8 107.7(2) . . ?
C28 N7 C29 131.9(3) . . ?
N8 N7 C29 120.4(2) . . ?
C19 C18 S1 113.9(2) . . ?
C19 C18 H18A 108.8 . . ?
S1 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
S1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N8 N9 N10 110.9(2) . . ?
N10 C28 N7 109.3(3) . . ?
N10 C28 S1 122.5(2) . . ?
N7 C28 S1 128.1(2) . . ?
N9 N8 N7 106.5(3) . . ?
C28 N10 N9 105.6(3) . . ?
C34 C29 C30 122.5(3) . . ?
C34 C29 N7 119.2(3) . . ?
C30 C29 N7 118.3(3) . . ?
O6 N6 O5 123.8(3) . . ?
O6 N6 C26 118.6(3) . . ?
O5 N6 C26 117.6(3) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C29 C34 C33 118.0(3) . . ?
C29 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C25 C20 C21 118.6(3) . . ?
C25 C20 C19 120.3(3) . . ?
C21 C20 C19 121.1(3) . . ?
C20 C19 C18 112.1(2) . . ?
C20 C19 C26 112.4(2) . . ?
C18 C19 C26 108.5(2) . . ?
C20 C19 H19 107.9 . . ?
C18 C19 H19 107.9 . . ?
C26 C19 H19 107.9 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C26 N6 107.8(3) . . ?
C27 C26 C19 114.5(3) . . ?
N6 C26 C19 106.6(2) . . ?
C27 C26 H26 109.3 . . ?
N6 C26 H26 109.3 . . ?
C19 C26 H26 109.3 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 S2 O3 120.34(15) . . ?
O4 S2 C1 110.59(15) . . ?
O3 S2 C1 107.23(14) . . ?
O4 S2 C11 105.43(15) . . ?
O3 S2 C11 105.84(15) . . ?
C1 S2 C11 106.53(15) . . ?
C11 N5 N4 105.5(3) . . ?
N4 N3 N2 106.3(3) . . ?
C11 N2 N3 107.6(3) . . ?
C11 N2 C12 131.4(3) . . ?
N3 N2 C12 121.0(3) . . ?
N5 C11 N2 109.6(3) . . ?
N5 C11 S2 123.1(2) . . ?
N2 C11 S2 127.2(2) . . ?
C17 C12 C13 122.5(3) . . ?
C17 C12 N2 119.2(3) . . ?
C13 C12 N2 118.3(3) . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C16 C17 C12 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C12 C17 H17 120.8 . . ?
C2 C1 S2 119.7(2) . . ?
C2 C1 H1A 107.4 . . ?
S2 C1 H1A 107.4 . . ?
C2 C1 H1B 107.4 . . ?
S2 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
N3 N4 N5 111.0(3) . . ?
C9 C2 C3 113.2(3) . . ?
C9 C2 C1 113.7(3) . . ?
C3 C2 C1 112.3(3) . . ?
C9 C2 H2 105.6 . . ?
C3 C2 H2 105.6 . . ?
C1 C2 H2 105.6 . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C2 123.8(3) . . ?
C4 C3 C2 117.3(3) . . ?
O1 N1 O2 123.6(3) . . ?
O1 N1 C9 119.7(3) . . ?
O2 N1 C9 116.6(3) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C3 C8 C7 120.7(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C9 N1 106.7(3) . . ?
C10 C9 C2 115.0(3) . . ?
N1 C9 C2 107.5(3) . . ?
C10 C9 H9 109.2 . . ?
N1 C9 H9 109.2 . . ?
C2 C9 H9 109.2 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-3



_database_code_depnum_ccdc_archive 'CCDC 976445'
