# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_d_162_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1470272'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H30 N3 O S'
_chemical_formula_sum            'C40 H27 N3 O S'
_chemical_formula_weight         597.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H48 N8 S2 O1 '
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1788(5)
_cell_length_b                   12.4494(7)
_cell_length_c                   12.8652(6)
_cell_angle_alpha                67.749(5)
_cell_angle_beta                 85.414(4)
_cell_angle_gamma                78.057(5)
_cell_volume                     1476.21(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8570
_cell_measurement_theta_min      2.0410
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1822
_exptl_crystal_size_mid          0.1441
_exptl_crystal_size_min          0.0934
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   68.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000    0.0000 123

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   68.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000  120.0000 124

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   69.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000 -120.0000 123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0327094000
_diffrn_orient_matrix_UB_12      0.0164589000
_diffrn_orient_matrix_UB_13      -0.0529474000
_diffrn_orient_matrix_UB_21      -0.0623981000
_diffrn_orient_matrix_UB_22      0.0310572000
_diffrn_orient_matrix_UB_23      -0.0266297000
_diffrn_orient_matrix_UB_31      0.0104753000
_diffrn_orient_matrix_UB_32      0.0519447000
_diffrn_orient_matrix_UB_33      0.0059915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5470
_reflns_number_total             6383
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+2.5389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1810
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
S1 S 0.55455(7) 0.97538(6) -0.19436(6) 0.02805(19) Uani 1 1 d . . .
N2 N 0.9567(2) 0.81378(18) 0.21918(17) 0.0198(4) Uani 1 1 d . . .
N3 N 0.9508(2) 0.72386(19) 0.09852(18) 0.0215(4) Uani 1 1 d . . .
N1 N 0.5644(2) 1.21273(18) -0.19523(17) 0.0207(4) Uani 1 1 d . . .
C7 C 0.6617(3) 1.0036(2) -0.1108(2) 0.0207(5) Uani 1 1 d . . .
C6 C 0.5574(3) 1.1034(2) -0.3157(2) 0.0230(5) Uani 1 1 d . . .
C19 C 0.9129(2) 0.8232(2) 0.1166(2) 0.0196(5) Uani 1 1 d . . .
C26 C 1.0267(2) 0.6982(2) 0.2697(2) 0.0190(5) Uani 1 1 d . . .
C39 C 1.0209(2) 0.6463(2) 0.1931(2) 0.0196(5) Uani 1 1 d . . .
C13 C 0.5166(3) 1.3217(2) -0.1777(2) 0.0194(5) Uani 1 1 d . . .
C27 C 1.0882(2) 0.6350(2) 0.3785(2) 0.0213(5) Uani 1 1 d . . .
C20 C 0.9236(3) 0.8999(2) 0.2712(2) 0.0210(5) Uani 1 1 d . . .
C1 C 0.5554(2) 1.2113(2) -0.3040(2) 0.0209(5) Uani 1 1 d . . .
C12 C 0.6535(2) 1.1198(2) -0.1170(2) 0.0195(5) Uani 1 1 d . . .
C9 C 0.8272(2) 0.9287(2) 0.0379(2) 0.0202(5) Uani 1 1 d . . .
C38 C 1.0796(2) 0.5242(2) 0.2163(2) 0.0213(5) Uani 1 1 d . . .
C8 C 0.7492(3) 0.9103(2) -0.0363(2) 0.0200(5) Uani 1 1 d . . .
H8 H 0.7561 0.8344 -0.0357 0.024 Uiso 1 1 calc R . .
C33 C 1.1415(2) 0.4574(2) 0.3216(2) 0.0221(5) Uani 1 1 d . . .
C32 C 1.1456(2) 0.5132(2) 0.4032(2) 0.0226(5) Uani 1 1 d . . .
C10 C 0.8200(3) 1.0447(2) 0.0304(2) 0.0241(5) Uani 1 1 d . . .
H10 H 0.8729 1.0594 0.0774 0.029 Uiso 1 1 calc R . .
C14 C 0.5966(3) 1.4043(2) -0.1933(2) 0.0245(5) Uani 1 1 d . . .
H14 H 0.6856 1.3893 -0.2154 0.029 Uiso 1 1 calc R . .
C11 C 0.7352(3) 1.1384(2) -0.0462(2) 0.0242(5) Uani 1 1 d . . .
H11 H 0.7329 1.2149 -0.0503 0.029 Uiso 1 1 calc R . .
C18 C 0.3833(3) 1.3455(2) -0.1466(2) 0.0232(5) Uani 1 1 d . . .
H18 H 0.3288 1.2908 -0.1361 0.028 Uiso 1 1 calc R . .
C28 C 1.0919(3) 0.6842(3) 0.4606(2) 0.0263(6) Uani 1 1 d . . .
H28 H 1.0543 0.7634 0.4448 0.032 Uiso 1 1 calc R . .
C16 C 0.4116(3) 1.5327(2) -0.1465(2) 0.0268(6) Uani 1 1 d . . .
C2 C 0.5446(3) 1.3142(2) -0.4002(2) 0.0252(6) Uani 1 1 d . . .
H2 H 0.5431 1.3865 -0.3940 0.030 Uiso 1 1 calc R . .
C21 C 0.8005(3) 0.9124(3) 0.3223(2) 0.0281(6) Uani 1 1 d . . .
H21 H 0.7383 0.8676 0.3212 0.034 Uiso 1 1 calc R . .
C17 C 0.3307(3) 1.4505(3) -0.1308(2) 0.0279(6) Uani 1 1 d . A .
H17 H 0.2413 1.4658 -0.1098 0.033 Uiso 1 1 calc R . .
C15 C 0.5460(3) 1.5084(2) -0.1766(2) 0.0278(6) Uani 1 1 d . A .
H15 H 0.6013 1.5621 -0.1854 0.033 Uiso 1 1 calc R . .
C29 C 1.1505(3) 0.6164(3) 0.5635(2) 0.0307(6) Uani 1 1 d . . .
H29 H 1.1519 0.6497 0.6170 0.037 Uiso 1 1 calc R . .
C34 C 1.1978(3) 0.3370(2) 0.3433(3) 0.0289(6) Uani 1 1 d . . .
H34 H 1.2391 0.2904 0.4121 0.035 Uiso 1 1 calc R . .
C31 C 1.2051(3) 0.4479(3) 0.5093(2) 0.0296(6) Uani 1 1 d . . .
H31 H 1.2438 0.3686 0.5269 0.035 Uiso 1 1 calc R . .
C3 C 0.5359(3) 1.3086(3) -0.5057(2) 0.0303(6) Uani 1 1 d . . .
H3 H 0.5260 1.3778 -0.5693 0.036 Uiso 1 1 calc R . .
C30 C 1.2076(3) 0.4979(3) 0.5873(2) 0.0331(7) Uani 1 1 d . . .
H30 H 1.2478 0.4523 0.6567 0.040 Uiso 1 1 calc R . .
C5 C 0.5546(3) 1.0989(3) -0.4217(2) 0.0297(6) Uani 1 1 d . . .
H5 H 0.5614 1.0265 -0.4290 0.036 Uiso 1 1 calc R . .
C37 C 1.0754(3) 0.4717(3) 0.1374(3) 0.0303(6) Uani 1 1 d . . .
H37 H 1.0348 0.5169 0.0680 0.036 Uiso 1 1 calc R . .
C4 C 0.5417(3) 1.2018(3) -0.5168(2) 0.0326(7) Uani 1 1 d . . .
H4 H 0.5371 1.1987 -0.5875 0.039 Uiso 1 1 calc R . .
C35 C 1.1928(3) 0.2878(2) 0.2654(3) 0.0343(7) Uani 1 1 d . . .
H35 H 1.2315 0.2087 0.2817 0.041 Uiso 1 1 calc R . .
C36 C 1.1306(3) 0.3544(3) 0.1617(3) 0.0361(7) Uani 1 1 d . . .
H36 H 1.1265 0.3198 0.1097 0.043 Uiso 1 1 calc R . .
C25 C 1.0163(3) 0.9670(3) 0.2715(3) 0.0314(6) Uani 1 1 d . . .
H25 H 1.0990 0.9586 0.2362 0.038 Uiso 1 1 calc R . .
C22 C 0.7706(4) 0.9928(3) 0.3756(3) 0.0428(8) Uani 1 1 d . . .
H22 H 0.6876 1.0019 0.4104 0.051 Uiso 1 1 calc R . .
C24 C 0.9839(4) 1.0470(3) 0.3252(3) 0.0429(8) Uani 1 1 d . . .
H24 H 1.0454 1.0927 0.3257 0.051 Uiso 1 1 calc R . .
C23 C 0.8623(4) 1.0593(3) 0.3776(3) 0.0458(8) Uani 1 1 d . . .
H23 H 0.8417 1.1124 0.4142 0.055 Uiso 1 1 calc R . .
O1B O 0.3683(11) 1.6472(11) -0.1502(14) 0.0349(7) Uiso 0.40(3) 1 d P A 2
C40B C 0.2336(8) 1.6753(7) -0.1192(7) 0.1262(18) Uiso 1 1 d . A 2
H40A H 0.1756 1.6709 -0.1721 0.189 Uiso 1 1 calc R A 2
H40B H 0.2154 1.7539 -0.1188 0.189 Uiso 1 1 calc R A 2
H40C H 0.2181 1.6202 -0.0456 0.189 Uiso 1 1 calc R A 2
O1A O 0.3524(7) 1.6287(7) -0.1242(10) 0.0349(7) Uiso 0.60(3) 1 d P A 1
C40A C 0.4308(8) 1.7156(7) -0.1394(7) 0.1262(18) Uiso 1 1 d . A 1
H40D H 0.4655 1.7408 -0.2146 0.189 Uiso 1 1 calc R A 1
H40E H 0.5040 1.6825 -0.0870 0.189 Uiso 1 1 calc R A 1
H40F H 0.3758 1.7821 -0.1268 0.189 Uiso 1 1 calc R A 1


_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 C7 1.761(3) . ?
S1 C6 1.762(3) . ?
N2 C19 1.382(3) . ?
N2 C26 1.393(3) . ?
N2 C20 1.438(3) . ?
N3 C19 1.318(3) . ?
N3 C39 1.373(3) . ?
N1 C13 1.438(3) . ?
N1 C1 1.417(3) . ?
N1 C12 1.415(3) . ?
C7 C12 1.403(3) . ?
C7 C8 1.388(3) . ?
C6 C1 1.403(4) . ?
C6 C5 1.388(4) . ?
C19 C9 1.473(3) . ?
C26 C39 1.379(3) . ?
C26 C27 1.440(3) . ?
C39 C38 1.437(3) . ?
C13 C14 1.388(4) . ?
C13 C18 1.388(4) . ?
C27 C32 1.429(4) . ?
C27 C28 1.413(4) . ?
C20 C21 1.375(4) . ?
C20 C25 1.385(4) . ?
C1 C2 1.396(4) . ?
C12 C11 1.391(4) . ?
C9 C8 1.399(3) . ?
C9 C10 1.397(4) . ?
C38 C33 1.411(4) . ?
C38 C37 1.407(4) . ?
C33 C32 1.469(4) . ?
C33 C34 1.416(4) . ?
C32 C31 1.406(4) . ?
C10 C11 1.388(4) . ?
C14 C15 1.381(4) . ?
C18 C17 1.389(4) . ?
C28 C29 1.375(4) . ?
C16 C17 1.390(4) . ?
C16 C15 1.394(4) . ?
C16 O1B 1.386(9) . ?
C16 O1A 1.344(5) . ?
C2 C3 1.395(4) . ?
C21 C22 1.388(4) . ?
C29 C30 1.393(4) . ?
C34 C35 1.368(4) . ?
C31 C30 1.372(4) . ?
C3 C4 1.379(4) . ?
C5 C4 1.387(4) . ?
C37 C36 1.375(4) . ?
C35 C36 1.396(5) . ?
C25 C24 1.388(4) . ?
C22 C23 1.378(5) . ?
C24 C23 1.370(5) . ?
O1B C40B 1.407(14) . ?
O1A C40A 1.420(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
C7 S1 C6 97.72(12) . . ?
C19 N2 C26 106.4(2) . . ?
C19 N2 C20 127.4(2) . . ?
C26 N2 C20 125.7(2) . . ?
C19 N3 C39 104.9(2) . . ?
C1 N1 C13 119.0(2) . . ?
C12 N1 C13 120.0(2) . . ?
C12 N1 C1 118.4(2) . . ?
C12 C7 S1 119.45(19) . . ?
C8 C7 S1 119.70(19) . . ?
C8 C7 C12 120.8(2) . . ?
C1 C6 S1 119.2(2) . . ?
C5 C6 S1 120.5(2) . . ?
C5 C6 C1 120.2(2) . . ?
N2 C19 C9 124.9(2) . . ?
N3 C19 N2 112.2(2) . . ?
N3 C19 C9 122.9(2) . . ?
N2 C26 C27 132.0(2) . . ?
C39 C26 N2 104.7(2) . . ?
C39 C26 C27 123.2(2) . . ?
N3 C39 C26 111.7(2) . . ?
N3 C39 C38 126.7(2) . . ?
C26 C39 C38 121.6(2) . . ?
C14 C13 N1 122.9(2) . . ?
C14 C13 C18 119.1(2) . . ?
C18 C13 N1 117.9(2) . . ?
C32 C27 C26 115.8(2) . . ?
C28 C27 C26 124.8(2) . . ?
C28 C27 C32 119.4(2) . . ?
C21 C20 N2 119.1(2) . . ?
C21 C20 C25 120.9(3) . . ?
C25 C20 N2 120.0(2) . . ?
C6 C1 N1 119.2(2) . . ?
C2 C1 N1 121.9(2) . . ?
C2 C1 C6 118.9(2) . . ?
C7 C12 N1 119.1(2) . . ?
C11 C12 N1 122.9(2) . . ?
C11 C12 C7 118.0(2) . . ?
C8 C9 C19 116.7(2) . . ?
C10 C9 C19 125.3(2) . . ?
C10 C9 C8 118.0(2) . . ?
C33 C38 C39 117.9(2) . . ?
C37 C38 C39 121.5(2) . . ?
C37 C38 C33 120.5(2) . . ?
C7 C8 C9 121.0(2) . . ?
C38 C33 C32 120.0(2) . . ?
C38 C33 C34 117.1(3) . . ?
C34 C33 C32 122.8(2) . . ?
C27 C32 C33 121.4(2) . . ?
C31 C32 C27 117.6(3) . . ?
C31 C32 C33 121.0(2) . . ?
C11 C10 C9 120.9(2) . . ?
C15 C14 C13 121.0(2) . . ?
C10 C11 C12 121.2(2) . . ?
C13 C18 C17 120.5(2) . . ?
C29 C28 C27 120.9(3) . . ?
C17 C16 C15 119.7(2) . . ?
O1B C16 C17 125.9(6) . . ?
O1B C16 C15 113.8(7) . . ?
O1A C16 C17 115.1(5) . . ?
O1A C16 C15 125.2(5) . . ?
O1A C16 O1B 15.6(4) . . ?
C3 C2 C1 120.0(3) . . ?
C20 C21 C22 119.0(3) . . ?
C18 C17 C16 120.0(3) . . ?
C14 C15 C16 119.8(3) . . ?
C28 C29 C30 119.8(3) . . ?
C35 C34 C33 121.4(3) . . ?
C30 C31 C32 121.8(3) . . ?
C4 C3 C2 120.8(3) . . ?
C31 C30 C29 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C36 C37 C38 120.7(3) . . ?
C3 C4 C5 119.5(3) . . ?
C34 C35 C36 121.0(3) . . ?
C37 C36 C35 119.2(3) . . ?
C20 C25 C24 119.1(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C24 C25 120.6(3) . . ?
C24 C23 C22 119.7(3) . . ?
C16 O1B C40B 115.8(11) . . ?
C16 O1A C40A 117.3(8) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -17 -9 0.0674 -0.0075 -17.0029 -8.9985 0.1964 -0.2880 -0.9372
14 4 0 0.0902 13.9878 4.0044 0.0167 0.5226 -0.7489 0.3546
3 15 15 0.0564 2.9983 15.0046 14.9939 -0.4489 -0.1204 0.9007
13 10 0 0.0907 12.9938 10.0046 0.0187 0.5887 -0.5006 0.6559
-2 3 17 0.0505 -2.0074 3.0025 16.9803 -0.9153 -0.2337 0.2367
1 2 18 0.0525 0.9878 2.0034 17.9818 -0.8868 -0.4783 0.2222
0 17 5 0.0639 0.0104 17.0023 5.0030 0.0153 0.3942 0.9133
-3 -15 -15 0.0564 -2.9983 -15.0046 -14.9939 0.4489 0.1204 -0.9007
-11 -11 4 0.0932 -10.9997 -11.0034 3.9784 -0.7515 0.2387 -0.6630
-1 15 13 0.0464 -0.9959 15.0031 12.9919 -0.4735 0.1821 0.8467
13 -3 -4 0.0805 12.9860 -2.9972 -3.9834 0.5863 -0.7973 -0.0435
-12 2 -7 0.0953 -11.9801 1.9956 -7.0037 0.0118 0.9960 -0.0638
9 15 10 0.0801 8.9952 15.0055 10.0058 0.0114 -0.3617 0.9336
13 4 10 0.0859 12.9818 4.0057 10.0044 -0.0392 -0.9520 0.4040
14 1 4 0.0788 13.9825 1.0048 4.0107 0.2615 -0.9481 0.2227
3 6 -14 0.0588 3.0115 5.9991 -13.9781 0.9373 0.3706 0.2594
10 -7 -10 0.0726 9.9903 -6.9994 -9.9818 0.7401 -0.5749 -0.3187
-12 -10 -11 0.0846 -11.9871 -10.0061 -11.0053 0.0259 0.7303 -0.7113
10 9 -6 0.0841 10.0005 9.0027 -5.9782 0.7918 -0.1852 0.5366
-14 -4 0 0.0902 -13.9878 -4.0044 -0.0167 -0.5226 0.7489 -0.3546
7 7 -11 0.0737 7.0058 7.0008 -10.9767 0.9256 0.0726 0.3713
-1 -4 15 0.0644 -1.0128 -3.9982 14.9800 -0.8921 -0.4599 -0.1285
-1 2 -16 0.0443 -0.9859 1.9973 -15.9820 0.8468 0.5491 -0.0023
2 -15 -13 0.0541 1.9947 -15.0028 -12.9909 0.5061 -0.2445 -0.8363
0 -15 -14 0.0433 -0.0023 -15.0036 -13.9918 0.4938 -0.0932 -0.8632

####################################################################### 
# 
# 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_tw_tz_rt_mo
_database_code_depnum_ccdc_archive 'CCDC 1470273'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-03-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H26 N6 O2 S, 2(H2 O), C4 H8 O'
_chemical_formula_sum            'C42 H38 N6 O5 S'
_chemical_formula_weight         738.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168 H152 N24 O20 S4 '
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.3280(9)
_cell_length_b                   15.8222(8)
_cell_length_c                   16.5190(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.784(5)
_cell_angle_gamma                90.00
_cell_volume                     3736.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5470
_cell_measurement_theta_min      2.3330
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2914
_exptl_crystal_size_mid          0.2198
_exptl_crystal_size_min          0.1218
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12742
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00  102.00   1.0000  242.3200
omega____ theta____ kappa____ phi______ frames
    -       26.9215   57.0000 -120.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   97.00   1.0000  242.3200
omega____ theta____ kappa____ phi______ frames
    -       26.9215   37.0000   30.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0115581000
_diffrn_orient_matrix_UB_12      -0.0357377000
_diffrn_orient_matrix_UB_13      0.0245774000
_diffrn_orient_matrix_UB_21      0.0482193000
_diffrn_orient_matrix_UB_22      0.0087635000
_diffrn_orient_matrix_UB_23      -0.0026089000
_diffrn_orient_matrix_UB_31      -0.0003442000
_diffrn_orient_matrix_UB_32      0.0256074000
_diffrn_orient_matrix_UB_33      0.0352626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4904
_reflns_number_total             8080
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          4.291
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1329P)²+2.9010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2836
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S25 S 0.34182(8) 0.62425(7) 0.49801(6) 0.0662(3) Uani 1 1 d . . .
O38 O 0.0745(2) 0.30908(18) 0.33444(18) 0.0728(8) Uani 1 1 d . . .
N17 N -0.0516(2) 0.75639(18) 0.37082(18) 0.0537(7) Uani 1 1 d . . .
N37 N 0.1880(2) 0.40975(19) 0.34741(18) 0.0559(7) Uani 1 1 d . . .
N2 N 0.0652(2) 0.85151(19) 0.37769(17) 0.0552(7) Uani 1 1 d . . .
N18 N 0.3095(2) 0.50556(19) 0.36053(19) 0.0574(8) Uani 1 1 d . . .
O40 O 0.3746(3) 0.2252(2) 0.3762(3) 0.1039(12) Uani 1 1 d . . .
N33 N 0.3459(3) 0.3630(2) 0.3668(2) 0.0705(9) Uani 1 1 d . . .
C26 C 0.2505(2) 0.6325(2) 0.4219(2) 0.0497(8) Uani 1 1 d . . .
C31 C 0.2429(2) 0.5732(2) 0.3597(2) 0.0488(8) Uani 1 1 d . . .
C28 C 0.1117(3) 0.7016(2) 0.3651(2) 0.0525(8) Uani 1 1 d . . .
C32 C 0.2807(3) 0.4228(2) 0.3575(2) 0.0559(9) Uani 1 1 d . . .
C42 C -0.0937(3) 0.6740(2) 0.3742(2) 0.0529(8) Uani 1 1 d . . .
C3 C -0.0186(3) 0.8918(2) 0.3835(2) 0.0553(9) Uani 1 1 d . . .
C1 C 0.0435(3) 0.7704(2) 0.3700(2) 0.0533(8) Uani 1 1 d . . .
N35 N 0.2214(3) 0.2631(2) 0.3530(2) 0.0746(10) Uani 1 1 d . . .
C16 C -0.0920(3) 0.8355(2) 0.3798(2) 0.0553(9) Uani 1 1 d . . .
C27 C 0.1857(3) 0.6974(2) 0.4240(2) 0.0526(8) Uani 1 1 d . . .
H27 H 0.1916 0.7381 0.4646 0.063 Uiso 1 1 calc R . .
C24 C 0.4281(3) 0.5851(2) 0.4377(3) 0.0626(10) Uani 1 1 d . . .
C36 C 0.1648(3) 0.3300(2) 0.3449(2) 0.0597(9) Uani 1 1 d . . .
C9 C -0.1234(3) 1.0087(2) 0.4037(2) 0.0606(10) Uani 1 1 d . . .
C30 C 0.1718(3) 0.5802(2) 0.2993(2) 0.0561(9) Uani 1 1 d . . .
H30 H 0.1686 0.5421 0.2563 0.067 Uiso 1 1 calc R . .
C4 C -0.0329(3) 0.9809(2) 0.3943(2) 0.0562(9) Uani 1 1 d . . .
C29 C 0.1062(3) 0.6427(2) 0.3023(2) 0.0555(9) Uani 1 1 d . . .
H29 H 0.0576 0.6458 0.2622 0.067 Uiso 1 1 calc R . .
C5 C 0.0422(3) 1.0381(3) 0.3978(2) 0.0653(10) Uani 1 1 d . . .
H5 H 0.1025 1.0187 0.3915 0.078 Uiso 1 1 calc R . .
C10 C -0.2021(3) 0.9487(3) 0.3984(2) 0.0647(10) Uani 1 1 d . . .
C19 C 0.4052(3) 0.5292(2) 0.3752(2) 0.0606(9) Uani 1 1 d . . .
C34 C 0.3103(4) 0.2858(3) 0.3645(3) 0.0736(12) Uani 1 1 d . . .
C15 C -0.1868(3) 0.8610(3) 0.3860(2) 0.0623(10) Uani 1 1 d . . .
C43 C -0.0963(3) 0.6339(3) 0.4480(2) 0.0659(10) Uani 1 1 d . . .
H43 H -0.0725 0.6607 0.4951 0.079 Uiso 1 1 calc R . .
C47 C -0.1282(3) 0.6345(3) 0.3045(2) 0.0645(10) Uani 1 1 d . . .
H47 H -0.1265 0.6615 0.2546 0.077 Uiso 1 1 calc R . .
C23 C 0.5211(3) 0.6115(3) 0.4538(3) 0.0788(13) Uani 1 1 d . . .
H23 H 0.5373 0.6487 0.4960 0.095 Uiso 1 1 calc R . .
C8 C -0.1359(4) 1.0957(3) 0.4169(2) 0.0731(12) Uani 1 1 d . . .
H8 H -0.1955 1.1163 0.4241 0.088 Uiso 1 1 calc R . .
C46 C -0.1653(3) 0.5550(3) 0.3090(3) 0.0692(11) Uani 1 1 d . . .
H46 H -0.1888 0.5279 0.2620 0.083 Uiso 1 1 calc R . .
C6 C 0.0272(4) 1.1226(3) 0.4104(2) 0.0741(12) Uani 1 1 d . . .
H6 H 0.0768 1.1606 0.4130 0.089 Uiso 1 1 calc R . .
C45 C -0.1678(3) 0.5154(3) 0.3825(3) 0.0724(12) Uani 1 1 d . . .
H45 H -0.1927 0.4612 0.3852 0.087 Uiso 1 1 calc R . .
C44 C -0.1340(4) 0.5549(3) 0.4521(3) 0.0789(13) Uani 1 1 d . . .
H44 H -0.1366 0.5280 0.5019 0.095 Uiso 1 1 calc R . .
C7 C -0.0629(4) 1.1500(3) 0.4191(2) 0.0776(13) Uani 1 1 d . . .
H7 H -0.0738 1.2073 0.4268 0.093 Uiso 1 1 calc R . .
C20 C 0.4735(3) 0.5015(3) 0.3251(3) 0.0774(12) Uani 1 1 d . . .
H20 H 0.4576 0.4664 0.2812 0.093 Uiso 1 1 calc R . .
C22 C 0.5885(3) 0.5800(3) 0.4043(4) 0.0935(16) Uani 1 1 d . . .
H22 H 0.6507 0.5957 0.4144 0.112 Uiso 1 1 calc R . .
C21 C 0.5645(3) 0.5267(4) 0.3414(4) 0.0911(15) Uani 1 1 d . . .
H21 H 0.6106 0.5071 0.3090 0.109 Uiso 1 1 calc R . .
C39 C 0.0078(3) 0.3770(3) 0.3269(3) 0.0744(12) Uani 1 1 d . . .
H39A H 0.0232 0.4137 0.2834 0.112 Uiso 1 1 calc R . .
H39B H 0.0095 0.4084 0.3767 0.112 Uiso 1 1 calc R . .
H39C H -0.0537 0.3542 0.3154 0.112 Uiso 1 1 calc R . .
C14 C -0.2631(3) 0.8058(3) 0.3808(3) 0.0832(13) Uani 1 1 d . . .
H14 H -0.2529 0.7483 0.3731 0.100 Uiso 1 1 calc R . .
C12 C -0.3675(4) 0.9201(4) 0.3986(4) 0.1091(19) Uani 1 1 d . . .
H12 H -0.4282 0.9400 0.4019 0.131 Uiso 1 1 calc R . .
C11 C -0.2951(4) 0.9746(3) 0.4054(3) 0.0888(14) Uani 1 1 d . . .
H11 H -0.3071 1.0313 0.4150 0.107 Uiso 1 1 calc R . .
C13 C -0.3522(4) 0.8345(4) 0.3869(4) 0.1060(18) Uani 1 1 d . . .
H13 H -0.4023 0.7969 0.3831 0.127 Uiso 1 1 calc R . .
C41 C 0.3432(5) 0.1382(3) 0.3758(5) 0.138(3) Uani 1 1 d . . .
H41A H 0.3132 0.1248 0.3237 0.207 Uiso 1 1 calc R . .
H41B H 0.2996 0.1305 0.4170 0.207 Uiso 1 1 calc R . .
H41C H 0.3959 0.1015 0.3866 0.207 Uiso 1 1 calc R . .
O1 O 0.2510(5) 0.9175(6) 0.3640(5) 0.198(3) Uiso 1 1 d G . .
H1A H 0.2728 0.8912 0.3246 0.297 Uiso 1 1 d G . .
H1B H 0.2859 0.9088 0.4069 0.297 Uiso 1 1 d G . .
O2 O 0.3198(8) 0.8391(7) 0.2308(7) 0.252(4) Uiso 1 1 d . . .
C2 C 0.2821(8) 0.7696(7) 0.1914(7) 0.182(4) Uiso 1 1 d . . .
H2A H 0.2567 0.7849 0.1375 0.218 Uiso 1 1 calc R . .
H2B H 0.2322 0.7460 0.2213 0.218 Uiso 1 1 calc R . .
C17 C 0.3605(10) 0.7060(9) 0.1862(8) 0.238(6) Uiso 1 1 d . . .
H17A H 0.3855 0.7074 0.1330 0.285 Uiso 1 1 calc R . .
H17B H 0.3388 0.6493 0.1967 0.285 Uiso 1 1 calc R . .
C18 C 0.4342(11) 0.7337(10) 0.2516(10) 0.255(6) Uiso 1 1 d . . .
H18A H 0.4351 0.6959 0.2978 0.306 Uiso 1 1 calc R . .
H18B H 0.4958 0.7343 0.2306 0.306 Uiso 1 1 calc R . .
C1A C 0.4098(14) 0.8085(13) 0.2718(12) 0.305(8) Uiso 1 1 d . . .
H1AA H 0.4591 0.8476 0.2595 0.366 Uiso 1 1 calc R . .
H1AB H 0.4042 0.8098 0.3300 0.366 Uiso 1 1 calc R . .
O3 O 0.4004(17) 0.8620(16) 0.4838(15) 0.432(9) Uiso 1 1 d G . .
H3A H 0.4511 0.8875 0.4752 0.648 Uiso 1 1 d G . .
H3B H 0.3879 0.8265 0.4461 0.648 Uiso 1 1 d G . .


_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
S25 C26 1.758(4) . ?
S25 C24 1.751(4) . ?
O38 C36 1.336(5) . ?
O38 C39 1.437(5) . ?
N17 C42 1.438(4) . ?
N17 C1 1.381(5) . ?
N17 C16 1.391(5) . ?
N37 C32 1.343(5) . ?
N37 C36 1.305(5) . ?
N2 C3 1.368(5) . ?
N2 C1 1.324(5) . ?
N18 C31 1.434(5) . ?
N18 C32 1.373(5) . ?
N18 C19 1.427(5) . ?
O40 C34 1.335(5) . ?
O40 C41 1.448(7) . ?
N33 C32 1.332(5) . ?
N33 C34 1.322(6) . ?
C26 C31 1.390(5) . ?
C26 C27 1.387(5) . ?
C31 C30 1.383(5) . ?
C28 C1 1.469(5) . ?
C28 C27 1.391(5) . ?
C28 C29 1.394(5) . ?
C42 C43 1.378(5) . ?
C42 C47 1.373(5) . ?
C3 C16 1.376(5) . ?
C3 C4 1.437(5) . ?
N35 C36 1.334(5) . ?
N35 C34 1.326(6) . ?
C16 C15 1.428(6) . ?
C24 C19 1.383(6) . ?
C24 C23 1.405(6) . ?
C9 C4 1.388(6) . ?
C9 C10 1.472(6) . ?
C9 C8 1.407(5) . ?
C30 C29 1.368(5) . ?
C4 C5 1.405(6) . ?
C5 C6 1.372(6) . ?
C10 C15 1.421(6) . ?
C10 C11 1.406(6) . ?
C19 C20 1.392(6) . ?
C15 C14 1.398(6) . ?
C43 C44 1.366(6) . ?
C47 C46 1.369(6) . ?
C23 C22 1.397(7) . ?
C8 C7 1.352(7) . ?
C46 C45 1.370(6) . ?
C6 C7 1.378(7) . ?
C45 C44 1.368(6) . ?
C20 C21 1.373(7) . ?
C22 C21 1.365(8) . ?
C14 C13 1.365(7) . ?
C12 C11 1.348(8) . ?
C12 C13 1.388(8) . ?
O2 C2 1.370(12) . ?
O2 C1A 1.495(18) . ?
C2 C17 1.515(14) . ?
C17 C18 1.523(16) . ?
C18 C1A 1.285(19) . ?

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
C24 S25 C26 98.03(18) . . ?
C36 O38 C39 117.3(3) . . ?
C1 N17 C42 124.2(3) . . ?
C1 N17 C16 105.9(3) . . ?
C16 N17 C42 129.2(3) . . ?
C36 N37 C32 113.6(3) . . ?
C1 N2 C3 104.9(3) . . ?
C32 N18 C31 120.9(3) . . ?
C32 N18 C19 122.6(3) . . ?
C19 N18 C31 116.0(3) . . ?
C34 O40 C41 118.1(4) . . ?
C34 N33 C32 112.8(4) . . ?
C31 C26 S25 119.8(3) . . ?
C27 C26 S25 120.4(3) . . ?
C27 C26 C31 119.8(3) . . ?
C26 C31 N18 118.5(3) . . ?
C30 C31 N18 121.6(3) . . ?
C30 C31 C26 119.9(3) . . ?
C27 C28 C1 118.4(3) . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 C1 122.1(3) . . ?
N37 C32 N18 116.3(3) . . ?
N33 C32 N37 125.8(3) . . ?
N33 C32 N18 117.8(3) . . ?
C43 C42 N17 119.1(3) . . ?
C47 C42 N17 120.7(3) . . ?
C47 C42 C43 120.2(4) . . ?
N2 C3 C16 111.5(3) . . ?
N2 C3 C4 126.7(4) . . ?
C16 C3 C4 121.8(4) . . ?
N17 C1 C28 122.8(3) . . ?
N2 C1 N17 112.4(3) . . ?
N2 C1 C28 124.8(3) . . ?
C34 N35 C36 111.8(3) . . ?
N17 C16 C15 131.8(4) . . ?
C3 C16 N17 105.4(3) . . ?
C3 C16 C15 122.8(4) . . ?
C26 C27 C28 120.0(3) . . ?
C19 C24 S25 120.7(3) . . ?
C19 C24 C23 120.4(4) . . ?
C23 C24 S25 118.9(3) . . ?
N37 C36 O38 119.0(4) . . ?
N37 C36 N35 127.8(4) . . ?
N35 C36 O38 113.2(3) . . ?
C4 C9 C10 120.4(3) . . ?
C4 C9 C8 117.2(4) . . ?
C8 C9 C10 122.4(4) . . ?
C29 C30 C31 120.4(3) . . ?
C9 C4 C3 117.8(4) . . ?
C9 C4 C5 120.6(4) . . ?
C5 C4 C3 121.6(4) . . ?
C30 C29 C28 120.4(3) . . ?
C6 C5 C4 120.5(4) . . ?
C15 C10 C9 120.9(4) . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 C15 116.8(4) . . ?
C24 C19 N18 118.1(3) . . ?
C24 C19 C20 120.2(4) . . ?
C20 C19 N18 121.5(4) . . ?
N33 C34 O40 113.5(4) . . ?
N33 C34 N35 128.3(4) . . ?
N35 C34 O40 118.2(4) . . ?
C10 C15 C16 116.3(4) . . ?
C14 C15 C16 124.2(4) . . ?
C14 C15 C10 119.5(4) . . ?
C44 C43 C42 119.9(4) . . ?
C46 C47 C42 119.5(4) . . ?
C22 C23 C24 117.9(5) . . ?
C7 C8 C9 121.4(5) . . ?
C47 C46 C45 120.1(4) . . ?
C5 C6 C7 118.7(5) . . ?
C44 C45 C46 120.5(4) . . ?
C43 C44 C45 119.8(4) . . ?
C8 C7 C6 121.7(4) . . ?
C21 C20 C19 119.2(5) . . ?
C21 C22 C23 121.1(5) . . ?
C22 C21 C20 121.1(5) . . ?
C13 C14 C15 121.2(5) . . ?
C11 C12 C13 120.5(5) . . ?
C12 C11 C10 122.4(5) . . ?
C14 C13 C12 119.5(6) . . ?
C2 O2 C1A 104.9(12) . . ?
O2 C2 C17 106.7(10) . . ?
C2 C17 C18 104.5(12) . . ?
C1A C18 C17 105.1(16) . . ?
C18 C1A O2 114.9(17) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 13 19 0.0869 -1.0006 13.0004 18.9998 -0.0092 0.0161 1.0032
7 -12 -18 0.1022 7.0005 -12.0004 -17.9998 0.0674 0.2794 -0.9444
20 0 0 0.1229 19.9999 -0.0000 -0.0001 0.2312 0.9644 -0.0069
-9 15 -13 0.0559 -8.9999 15.0001 -13.0003 -0.9596 -0.2686 -0.0712
7 -17 12 0.0820 6.9999 -17.0001 12.0003 0.9834 0.1572 -0.0146
-20 4 -3 0.1000 -19.9999 4.0000 -3.0000 -0.4478 -0.9215 0.0035
-17 -11 8 0.1164 -16.9999 -11.0001 8.0003 0.3933 -0.9370 0.0063
5 0 -23 0.0869 5.0004 -0.0002 -23.0000 -0.5075 0.3011 -0.8128
-9 -17 11 0.1000 -8.9999 -17.0001 11.0004 0.7739 -0.6116 -0.0443
4 -21 8 0.0727 4.0001 -21.0002 8.0004 0.9934 -0.0120 -0.2570
5 -15 16 0.0698 4.9998 -15.0000 16.0003 0.9871 0.0679 0.1784
13 13 -13 0.0728 13.0000 13.0000 -13.0003 -0.6338 0.7747 -0.1300
1 9 -21 0.0537 1.0003 8.9999 -21.0002 -0.8262 0.1819 -0.5104
1 19 -13 0.0328 1.0000 19.0001 -13.0004 -0.9870 0.2486 0.0278

