# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_mo_nj_lxy_22_0m
_database_code_depnum_ccdc_archive 'CCDC 1434485'
_audit_update_record             
;
2015-10-31 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 N5 O7 S3'
_chemical_formula_weight         661.80

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.9102(19)
_cell_length_b                   11.1286(19)
_cell_length_c                   16.302(2)
_cell_angle_alpha                76.597(3)
_cell_angle_beta                 87.151(3)
_cell_angle_gamma                60.847(3)
_cell_volume                     1676.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'block '
_exptl_crystal_colour            ' white '
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14307
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1551
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.16
_reflns_number_total             5816
_reflns_number_gt                2572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1196P)²+0.7267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     428
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.2136
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4457(6) 0.4128(5) 0.6649(3) 0.0522(14) Uani 1 1 d . . .
N2 N 0.4444(5) 0.3623(6) 0.5951(3) 0.0583(15) Uani 1 1 d D . .
N3 N 0.4457(5) 0.2435(5) 0.4622(3) 0.0472(13) Uani 1 1 d . . .
N4 N 0.4054(5) 0.2095(5) 0.3969(3) 0.0446(13) Uani 1 1 d . . .
N5 N 0.7697(5) -0.3184(6) 0.2199(3) 0.0538(14) Uani 1 1 d D . .
O1 O 0.6308(7) 0.5928(6) 0.9610(3) 0.1012(19) Uani 1 1 d . . .
O2 O 0.2062(4) 0.4521(5) 0.5938(3) 0.0595(12) Uani 1 1 d . . .
O3 O -0.0562(6) 0.1843(7) 0.1692(4) 0.111(2) Uani 1 1 d . . .
O4 O 0.8241(5) -0.1402(5) 0.1353(3) 0.0729(14) Uani 1 1 d . . .
O5 O 0.9567(4) -0.2849(5) 0.2721(3) 0.0726(14) Uani 1 1 d . . .
S1 S 0.82699(17) -0.20989(18) 0.22084(11) 0.0541(6) Uani 1 1 d . . .
C1 C 0.5803(7) 0.4462(7) 0.7594(4) 0.0547(17) Uani 1 1 d . . .
C2 C 0.7101(8) 0.4204(8) 0.7839(4) 0.067(2) Uani 1 1 d . . .
H2A H 0.7861 0.3707 0.7542 0.080 Uiso 1 1 calc R . .
C3 C 0.7338(9) 0.4652(9) 0.8514(5) 0.078(2) Uani 1 1 d . . .
H3 H 0.8239 0.4459 0.8662 0.094 Uiso 1 1 calc R . .
C4 C 0.6245(10) 0.5371(8) 0.8952(5) 0.069(2) Uani 1 1 d . . .
C5 C 0.4921(9) 0.5654(8) 0.8710(5) 0.073(2) Uani 1 1 d . . .
H5 H 0.4161 0.6172 0.9000 0.088 Uiso 1 1 calc R . .
C6 C 0.4694(7) 0.5190(7) 0.8051(4) 0.0626(19) Uani 1 1 d . . .
H6 H 0.3795 0.5366 0.7913 0.075 Uiso 1 1 calc R . .
C7 C 0.7695(12) 0.5514(11) 0.9940(6) 0.131(4) Uani 1 1 d . . .
H7A H 0.8205 0.4505 1.0157 0.196 Uiso 1 1 calc R . .
H7B H 0.7618 0.5974 1.0385 0.196 Uiso 1 1 calc R . .
H7C H 0.8187 0.5787 0.9496 0.196 Uiso 1 1 calc R . .
C8 C 0.5637(8) 0.3967(7) 0.6871(4) 0.0623(19) Uani 1 1 d . . .
H8 H 0.6411 0.3527 0.6568 0.075 Uiso 1 1 calc R . .
C9 C 0.3209(7) 0.3885(6) 0.5636(4) 0.0519(17) Uani 1 1 d . . .
C10 C 0.3232(7) 0.3355(6) 0.4878(4) 0.0482(16) Uani 1 1 d . . .
C11 C 0.2077(6) 0.3579(6) 0.4409(4) 0.0460(16) Uani 1 1 d . . .
H11 H 0.1135 0.4178 0.4471 0.055 Uiso 1 1 calc R . .
C12 C 0.2590(6) 0.2757(6) 0.3847(4) 0.0434(15) Uani 1 1 d . . .
C13 C 0.1868(6) 0.2454(6) 0.3256(4) 0.0419(15) Uani 1 1 d . . .
C14 C 0.2167(7) 0.1080(7) 0.3281(4) 0.0505(17) Uani 1 1 d . . .
H14 H 0.2901 0.0319 0.3645 0.061 Uiso 1 1 calc R . .
C15 C 0.1381(8) 0.0840(8) 0.2767(5) 0.0621(19) Uani 1 1 d . . .
H15 H 0.1583 -0.0081 0.2790 0.075 Uiso 1 1 calc R . .
C16 C 0.0301(8) 0.1958(9) 0.2225(5) 0.063(2) Uani 1 1 d . . .
C17 C -0.0019(7) 0.3326(8) 0.2199(4) 0.064(2) Uani 1 1 d . . .
H17 H -0.0756 0.4084 0.1835 0.077 Uiso 1 1 calc R . .
C18 C 0.0754(6) 0.3561(7) 0.2714(4) 0.0525(17) Uani 1 1 d . . .
H18 H 0.0527 0.4487 0.2699 0.063 Uiso 1 1 calc R . .
C19 C -0.0461(12) 0.0504(12) 0.1800(7) 0.137(4) Uani 1 1 d . . .
H19A H 0.0424 -0.0132 0.1620 0.206 Uiso 1 1 calc R . .
H19B H -0.1216 0.0593 0.1468 0.206 Uiso 1 1 calc R . .
H19C H -0.0521 0.0139 0.2386 0.206 Uiso 1 1 calc R . .
C20 C 0.5093(6) 0.1141(6) 0.3540(4) 0.0367(14) Uani 1 1 d . . .
C21 C 0.6255(6) -0.0066(6) 0.4008(4) 0.0456(16) Uani 1 1 d . . .
H21 H 0.6369 -0.0218 0.4591 0.055 Uiso 1 1 calc R . .
C22 C 0.7227(6) -0.1025(6) 0.3588(4) 0.0449(16) Uani 1 1 d . . .
H22 H 0.8004 -0.1832 0.3892 0.054 Uiso 1 1 calc R . .
C23 C 0.7062(6) -0.0804(6) 0.2718(4) 0.0412(15) Uani 1 1 d . . .
C24 C 0.5918(6) 0.0415(6) 0.2269(4) 0.0509(17) Uani 1 1 d . . .
H24 H 0.5805 0.0573 0.1685 0.061 Uiso 1 1 calc R . .
C25 C 0.4944(6) 0.1398(6) 0.2675(4) 0.0450(16) Uani 1 1 d . . .
H25 H 0.4192 0.2226 0.2367 0.054 Uiso 1 1 calc R . .
S2 S 0.6299(3) 0.1000(3) 0.88534(17) 0.0758(13) Uani 0.811(8) 1 d PD A 1
C26 C 0.7063(9) -0.0830(8) 0.9316(6) 0.103(3) Uani 0.811(8) 1 d PD A 1
H26A H 0.6865 -0.1282 0.8946 0.155 Uiso 0.811(8) 1 calc PR A 1
H26B H 0.6676 -0.0974 0.9848 0.155 Uiso 0.811(8) 1 calc PR A 1
H26C H 0.8062 -0.1231 0.9404 0.155 Uiso 0.811(8) 1 calc PR A 1
C27 C 0.6823(11) 0.1527(10) 0.9659(5) 0.120(3) Uani 0.811(8) 1 d PD A 1
H27A H 0.6479 0.2530 0.9497 0.180 Uiso 0.811(8) 1 calc PR A 1
H27B H 0.7832 0.1038 0.9738 0.180 Uiso 0.811(8) 1 calc PR A 1
H27C H 0.6443 0.1298 1.0178 0.180 Uiso 0.811(8) 1 calc PR A 1
O6 O 0.4775(6) 0.1584(8) 0.8865(5) 0.128(3) Uani 0.811(8) 1 d PD A 1
S2' S 0.5743(14) 0.0835(13) 0.9544(10) 0.142(9) Uani 0.189(8) 1 d PD A 2
C26' C 0.7063(9) -0.0830(8) 0.9316(6) 0.103(3) Uani 0.189(8) 1 d PD A 2
H26D H 0.6623 -0.1365 0.9236 0.155 Uiso 0.189(8) 1 calc PR A 2
H26E H 0.7768 -0.1364 0.9780 0.155 Uiso 0.189(8) 1 calc PR A 2
H26F H 0.7493 -0.0639 0.8811 0.155 Uiso 0.189(8) 1 calc PR A 2
C27' C 0.6823(11) 0.1527(10) 0.9659(5) 0.120(3) Uani 0.189(8) 1 d PD A 2
H27D H 0.6275 0.2429 0.9797 0.180 Uiso 0.189(8) 1 calc PR A 2
H27E H 0.7252 0.1645 0.9140 0.180 Uiso 0.189(8) 1 calc PR A 2
H27F H 0.7543 0.0891 1.0105 0.180 Uiso 0.189(8) 1 calc PR A 2
O6' O 0.4775(6) 0.1584(8) 0.8865(5) 0.128(3) Uani 0.189(8) 1 d PD A 2
S3 S 0.8302(3) 0.1601(4) 0.50092(19) 0.0675(15) Uani 0.642(7) 1 d PD B 3
C28 C 0.9569(8) 0.2140(11) 0.5137(6) 0.132(4) Uani 0.642(7) 1 d PD B 3
H28A H 0.9948 0.1789 0.5715 0.198 Uiso 0.642(7) 1 calc PR B 3
H28B H 0.9122 0.3156 0.4991 0.198 Uiso 0.642(7) 1 calc PR B 3
H28C H 1.0315 0.1765 0.4775 0.198 Uiso 0.642(7) 1 calc PR B 3
C29 C 0.7875(9) 0.2380(8) 0.3935(4) 0.091(3) Uani 0.642(7) 1 d PD B 3
H29A H 0.7180 0.2200 0.3738 0.137 Uiso 0.642(7) 1 calc PR B 3
H29B H 0.8704 0.1988 0.3633 0.137 Uiso 0.642(7) 1 calc PR B 3
H29C H 0.7507 0.3384 0.3841 0.137 Uiso 0.642(7) 1 calc PR B 3
O7 O 0.7275(6) 0.2214(11) 0.5521(4) 0.148(3) Uani 0.642(7) 1 d PD B 3
S3' S 0.7623(6) 0.2868(7) 0.4975(4) 0.064(3) Uani 0.358(7) 1 d PD B 4
C28' C 0.9569(8) 0.2140(11) 0.5137(6) 0.132(4) Uani 0.358(7) 1 d PD B 4
H28D H 0.9783 0.2247 0.5671 0.198 Uiso 0.358(7) 1 calc PR B 4
H28E H 0.9870 0.2646 0.4690 0.198 Uiso 0.358(7) 1 calc PR B 4
H28F H 1.0050 0.1154 0.5133 0.198 Uiso 0.358(7) 1 calc PR B 4
C29' C 0.7875(9) 0.2380(8) 0.3935(4) 0.091(3) Uani 0.358(7) 1 d PD B 4
H29D H 0.6978 0.2663 0.3671 0.137 Uiso 0.358(7) 1 calc PR B 4
H29E H 0.8464 0.1374 0.4021 0.137 Uiso 0.358(7) 1 calc PR B 4
H29F H 0.8314 0.2853 0.3577 0.137 Uiso 0.358(7) 1 calc PR B 4
O7' O 0.7275(6) 0.2214(11) 0.5521(4) 0.148(3) Uani 0.358(7) 1 d PD B 4
H2 H 0.526(3) 0.322(6) 0.571(3) 0.080 Uiso 1 1 d D . .
H5A H 0.756(5) -0.351(7) 0.2732(14) 0.080 Uiso 1 1 d D . .
H5B H 0.688(3) -0.272(6) 0.189(3) 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.269(8) . ?
N1 N2 1.384(7) . ?
N2 C9 1.335(8) . ?
N2 H2 0.899(11) . ?
N3 C10 1.348(7) . ?
N3 N4 1.366(6) . ?
N4 C12 1.397(7) . ?
N4 C20 1.413(7) . ?
N5 S1 1.610(6) . ?
N5 H5A 0.893(11) . ?
N5 H5B 0.894(11) . ?
O1 C4 1.378(8) . ?
O1 C7 1.441(10) . ?
O2 C9 1.243(7) . ?
O3 C16 1.381(8) . ?
O3 C19 1.409(11) . ?
O4 S1 1.424(5) . ?
O5 S1 1.428(4) . ?
S1 C23 1.761(6) . ?
C1 C2 1.362(9) . ?
C1 C6 1.383(9) . ?
C1 C8 1.464(9) . ?
C2 C3 1.391(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.350(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(10) . ?
C5 C6 1.375(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10 1.482(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.353(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.465(8) . ?
C13 C18 1.385(8) . ?
C13 C14 1.390(8) . ?
C14 C15 1.380(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(10) . ?
C17 C18 1.368(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.373(8) . ?
C20 C21 1.399(7) . ?
C21 C22 1.376(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(8) . ?
C24 C25 1.377(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
S2 O6 1.462(6) . ?
S2 C26 1.763(8) . ?
S2 C27 1.776(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
S3 O7 1.357(6) . ?
S3 C29 1.737(7) . ?
S3 C28 1.791(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C8 N1 N2 115.4(5) . . ?
C9 N2 N1 118.2(5) . . ?
C9 N2 H2 124(4) . . ?
N1 N2 H2 118(4) . . ?
C10 N3 N4 104.0(5) . . ?
N3 N4 C12 111.4(5) . . ?
N3 N4 C20 119.4(5) . . ?
C12 N4 C20 129.2(5) . . ?
S1 N5 H5A 108(4) . . ?
S1 N5 H5B 109(4) . . ?
H5A N5 H5B 110(3) . . ?
C4 O1 C7 116.3(7) . . ?
C16 O3 C19 117.3(7) . . ?
O4 S1 O5 119.1(3) . . ?
O4 S1 N5 107.3(3) . . ?
O5 S1 N5 108.4(3) . . ?
O4 S1 C23 107.3(3) . . ?
O5 S1 C23 106.7(3) . . ?
N5 S1 C23 107.6(3) . . ?
C2 C1 C6 117.4(6) . . ?
C2 C1 C8 119.5(6) . . ?
C6 C1 C8 123.1(6) . . ?
C1 C2 C3 122.7(7) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 O1 125.8(8) . . ?
C3 C4 C5 118.9(7) . . ?
O1 C4 C5 115.2(8) . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C1 121.4(6) . . ?
N1 C8 H8 119.3 . . ?
C1 C8 H8 119.3 . . ?
O2 C9 N2 124.7(6) . . ?
O2 C9 C10 118.6(6) . . ?
N2 C9 C10 116.7(6) . . ?
N3 C10 C11 111.8(5) . . ?
N3 C10 C9 120.8(6) . . ?
C11 C10 C9 127.0(6) . . ?
C12 C11 C10 106.8(5) . . ?
C12 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C11 C12 N4 106.0(5) . . ?
C11 C12 C13 130.8(5) . . ?
N4 C12 C13 123.1(5) . . ?
C18 C13 C14 118.1(6) . . ?
C18 C13 C12 119.8(6) . . ?
C14 C13 C12 121.8(6) . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 O3 125.1(7) . . ?
C15 C16 C17 120.2(7) . . ?
O3 C16 C17 114.7(7) . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 121.0(5) . . ?
C25 C20 N4 119.9(5) . . ?
C21 C20 N4 119.1(5) . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 S1 119.8(4) . . ?
C24 C23 S1 121.0(5) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C20 C25 C24 119.4(6) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O6 S2 C26 106.7(5) . . ?
O6 S2 C27 106.7(5) . . ?
C26 S2 C27 99.2(4) . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 S3 C29 115.3(5) . . ?
O7 S3 C28 105.2(5) . . ?
C29 S3 C28 96.8(5) . . ?
S3 C28 H28A 109.5 . . ?
S3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S3 C29 H29A 109.5 . . ?
S3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_mo_nj_xy_40_0m
_database_code_depnum_ccdc_archive 'CCDC 1434486'
_audit_update_record             
;
2015-10-31 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Br N5 O5 S3'
_chemical_formula_weight         688.63

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.683(2)
_cell_length_b                   10.986(2)
_cell_length_c                   16.0730(19)
_cell_angle_alpha                91.984(3)
_cell_angle_beta                 100.304(3)
_cell_angle_gamma                117.555(3)
_cell_volume                     1630.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'block '
_exptl_crystal_colour            white
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14915
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.08
_reflns_number_total             5720
_reflns_number_gt                3765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0747P)²+1.6599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5720
_refine_ls_number_parameters     401
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.60431(9) 1.08471(7) 0.32922(5) 0.1076(3) Uani 1 1 d . . .
S1 S 0.28582(11) 0.19168(10) 0.27946(7) 0.0460(3) Uani 1 1 d . . .
O1 O 0.9511(3) 0.7702(3) -0.10145(18) 0.0483(7) Uani 1 1 d . . .
N1 N 0.9231(4) 0.5286(3) -0.1732(2) 0.0438(8) Uani 1 1 d . . .
N2 N 0.8788(4) 0.5404(3) -0.0983(2) 0.0454(8) Uani 1 1 d D . .
N3 N 0.7518(3) 0.5495(3) 0.03631(19) 0.0395(8) Uani 1 1 d . . .
N4 N 0.7112(3) 0.5943(3) 0.10159(18) 0.0350(7) Uani 1 1 d . . .
O3 O 0.2045(3) 0.0636(3) 0.2235(2) 0.0598(8) Uani 1 1 d . . .
O2 O 0.3575(3) 0.1940(3) 0.36370(19) 0.0646(9) Uani 1 1 d . . .
N5 N 0.1777(4) 0.2535(4) 0.2868(2) 0.0501(9) Uani 1 1 d D . .
C1 C 1.0514(7) 0.2753(7) -0.5042(3) 0.0907(19) Uani 1 1 d . . .
H1A H 0.9702 0.2548 -0.5498 0.136 Uiso 1 1 calc R . .
H1B H 1.0657 0.1954 -0.5004 0.136 Uiso 1 1 calc R . .
H1C H 1.1367 0.3514 -0.5150 0.136 Uiso 1 1 calc R . .
C2 C 1.0227(5) 0.3135(5) -0.4211(3) 0.0580(12) Uani 1 1 d . . .
C3 C 0.9586(6) 0.2143(5) -0.3700(3) 0.0638(13) Uani 1 1 d . . .
H3 H 0.9364 0.1231 -0.3857 0.077 Uiso 1 1 calc R . .
C4 C 0.9269(5) 0.2482(5) -0.2959(3) 0.0572(12) Uani 1 1 d . . .
H4 H 0.8856 0.1799 -0.2618 0.069 Uiso 1 1 calc R . .
C5 C 0.9557(4) 0.3828(4) -0.2712(3) 0.0437(10) Uani 1 1 d . . .
C6 C 1.0215(5) 0.4826(4) -0.3222(3) 0.0482(10) Uani 1 1 d . . .
H6 H 1.0438 0.5739 -0.3067 0.058 Uiso 1 1 calc R . .
C7 C 1.0539(5) 0.4474(5) -0.3955(3) 0.0548(11) Uani 1 1 d . . .
H7 H 1.0983 0.5161 -0.4286 0.066 Uiso 1 1 calc R . .
C8 C 0.9147(4) 0.4122(4) -0.1941(3) 0.0464(10) Uani 1 1 d . . .
H8 H 0.8812 0.3434 -0.1592 0.056 Uiso 1 1 calc R . .
C9 C 0.8970(4) 0.6633(4) -0.0679(2) 0.0400(9) Uani 1 1 d . . .
C10 C 0.8422(4) 0.6660(4) 0.0105(2) 0.0372(9) Uani 1 1 d . . .
C11 C 0.8601(4) 0.7839(4) 0.0579(2) 0.0394(9) Uani 1 1 d . . .
H11 H 0.9188 0.8757 0.0518 0.047 Uiso 1 1 calc R . .
C12 C 0.7732(4) 0.7362(4) 0.1154(2) 0.0359(9) Uani 1 1 d . . .
C13 C 0.7326(4) 0.8125(4) 0.1727(2) 0.0360(9) Uani 1 1 d . . .
C14 C 0.8390(5) 0.9350(4) 0.2225(3) 0.0477(10) Uani 1 1 d . . .
H14 H 0.9360 0.9636 0.2234 0.057 Uiso 1 1 calc R . .
C15 C 0.8017(6) 1.0143(5) 0.2705(3) 0.0589(12) Uani 1 1 d . . .
H15 H 0.8731 1.0954 0.3047 0.071 Uiso 1 1 calc R . .
C16 C 0.6583(6) 0.9726(5) 0.2674(3) 0.0585(12) Uani 1 1 d . . .
C17 C 0.5510(5) 0.8529(5) 0.2184(3) 0.0554(12) Uani 1 1 d . . .
H17 H 0.4543 0.8259 0.2173 0.066 Uiso 1 1 calc R . .
C18 C 0.5879(4) 0.7725(4) 0.1705(3) 0.0452(10) Uani 1 1 d . . .
H18 H 0.5157 0.6913 0.1368 0.054 Uiso 1 1 calc R . .
C19 C 0.6139(4) 0.4946(4) 0.1452(2) 0.0321(8) Uani 1 1 d . . .
C20 C 0.6437(4) 0.5131(4) 0.2336(2) 0.0386(9) Uani 1 1 d . . .
H20 H 0.7283 0.5880 0.2646 0.046 Uiso 1 1 calc R . .
C21 C 0.5452(4) 0.4178(4) 0.2751(2) 0.0422(10) Uani 1 1 d . . .
H21 H 0.5636 0.4282 0.3344 0.051 Uiso 1 1 calc R . .
C22 C 0.4198(4) 0.3076(4) 0.2280(2) 0.0347(9) Uani 1 1 d . . .
C23 C 0.3935(4) 0.2880(4) 0.1399(2) 0.0396(9) Uani 1 1 d . . .
H23 H 0.3104 0.2117 0.1087 0.047 Uiso 1 1 calc R . .
C24 C 0.4912(4) 0.3821(4) 0.0985(2) 0.0380(9) Uani 1 1 d . . .
H24 H 0.4743 0.3696 0.0392 0.046 Uiso 1 1 calc R . .
S3 S 0.5799(8) 0.3830(7) 0.5405(5) 0.096(3) Uani 0.228(5) 1 d PD A 1
O5 O 0.6605(6) 0.4947(5) 0.5992(3) 0.1236(17) Uani 0.228(5) 1 d PD A 1
C27 C 0.4045(6) 0.2807(7) 0.5708(4) 0.101(2) Uani 0.228(5) 1 d PD A 1
C28 C 0.6278(7) 0.2541(7) 0.5372(4) 0.098(2) Uani 0.228(5) 1 d PD A 1
S3' S 0.5952(2) 0.3495(2) 0.61436(12) 0.0743(8) Uani 0.772(5) 1 d PD A 2
O5' O 0.6605(6) 0.4947(5) 0.5992(3) 0.1236(17) Uani 0.772(5) 1 d PD A 2
C27' C 0.4045(6) 0.2807(7) 0.5708(4) 0.101(2) Uani 0.772(5) 1 d PD A 2
C28' C 0.6278(7) 0.2541(7) 0.5372(4) 0.098(2) Uani 0.772(5) 1 d PD A 2
S2 S 0.67634(15) 0.17422(15) -0.00310(9) 0.0724(4) Uani 1 1 d . . .
O4 O 0.7875(5) 0.2820(4) -0.0387(3) 0.0912(12) Uani 1 1 d . . .
C26 C 0.7128(7) 0.0332(5) -0.0120(4) 0.096(2) Uani 1 1 d . . .
H26A H 0.6970 0.0012 -0.0712 0.144 Uiso 1 1 calc R . .
H26B H 0.6495 -0.0407 0.0147 0.144 Uiso 1 1 calc R . .
H26C H 0.8115 0.0626 0.0156 0.144 Uiso 1 1 calc R . .
C25 C 0.7270(6) 0.2166(6) 0.1078(3) 0.0760(15) Uani 1 1 d . . .
H25A H 0.8223 0.2274 0.1277 0.114 Uiso 1 1 calc R . .
H25B H 0.6596 0.1439 0.1334 0.114 Uiso 1 1 calc R . .
H25C H 0.7269 0.3017 0.1233 0.114 Uiso 1 1 calc R . .
H2 H 0.839(5) 0.463(3) -0.074(3) 0.080 Uiso 1 1 d D . .
H5B H 0.132(5) 0.259(4) 0.2359(15) 0.080 Uiso 1 1 d D . .
H5A H 0.225(5) 0.338(2) 0.318(2) 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C16 1.901(4) . ?
S1 O2 1.424(3) . ?
S1 O3 1.430(3) . ?
S1 N5 1.606(4) . ?
S1 C22 1.778(4) . ?
O1 C9 1.238(4) . ?
N1 C8 1.269(5) . ?
N1 N2 1.392(4) . ?
N2 C9 1.333(5) . ?
N2 H2 0.898(10) . ?
N3 C10 1.335(5) . ?
N3 N4 1.362(4) . ?
N4 C12 1.373(5) . ?
N4 C19 1.426(4) . ?
N5 H5B 0.895(10) . ?
N5 H5A 0.895(10) . ?
C1 C2 1.510(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.378(6) . ?
C2 C3 1.381(7) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 C8 1.459(5) . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.485(5) . ?
C10 C11 1.394(5) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.471(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(7) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.376(5) . ?
C19 C20 1.385(5) . ?
C20 C21 1.389(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
S3 O5 1.338(8) . ?
S3 C28 1.716(9) . ?
S3 C27 1.851(9) . ?
S2 O4 1.460(4) . ?
S2 C25 1.747(5) . ?
S2 C26 1.771(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 S1 O3 119.7(2) . . ?
O2 S1 N5 107.9(2) . . ?
O3 S1 N5 107.2(2) . . ?
O2 S1 C22 107.25(18) . . ?
O3 S1 C22 107.10(18) . . ?
N5 S1 C22 107.14(18) . . ?
C8 N1 N2 115.3(3) . . ?
C9 N2 N1 118.9(3) . . ?
C9 N2 H2 124(3) . . ?
N1 N2 H2 117(3) . . ?
C10 N3 N4 104.0(3) . . ?
N3 N4 C12 112.2(3) . . ?
N3 N4 C19 119.0(3) . . ?
C12 N4 C19 128.8(3) . . ?
S1 N5 H5B 113(3) . . ?
S1 N5 H5A 111(3) . . ?
H5B N5 H5A 109(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.7(4) . . ?
C7 C2 C1 121.2(5) . . ?
C3 C2 C1 121.1(5) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C8 123.2(4) . . ?
C4 C5 C8 119.0(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 C5 122.1(4) . . ?
N1 C8 H8 118.9 . . ?
C5 C8 H8 118.9 . . ?
O1 C9 N2 124.7(3) . . ?
O1 C9 C10 119.7(3) . . ?
N2 C9 C10 115.6(3) . . ?
N3 C10 C11 112.1(3) . . ?
N3 C10 C9 121.4(3) . . ?
C11 C10 C9 125.9(3) . . ?
C12 C11 C10 105.7(3) . . ?
C12 C11 H11 127.1 . . ?
C10 C11 H11 127.1 . . ?
C11 C12 N4 105.9(3) . . ?
C11 C12 C13 129.5(3) . . ?
N4 C12 C13 124.1(3) . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 C12 119.6(3) . . ?
C18 C13 C12 120.8(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 Br1 118.4(4) . . ?
C15 C16 Br1 120.0(4) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 121.2(3) . . ?
C24 C19 N4 119.3(3) . . ?
C20 C19 N4 119.5(3) . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 S1 120.6(3) . . ?
C23 C22 S1 118.7(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O5 S3 C28 118.7(6) . . ?
O5 S3 C27 107.9(6) . . ?
C28 S3 C27 97.1(5) . . ?
O4 S2 C25 107.5(3) . . ?
O4 S2 C26 103.6(3) . . ?
C25 S2 C26 98.8(3) . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064
