# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_tian
_database_code_depnum_ccdc_archive 'CCDC 890201'
_audit_update_record             
;
2012-07-03 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
#TrackingRef '5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H46 F12 N6 P2 S2 Zn'
_chemical_formula_weight         1150.36

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   19.299(5)
_cell_length_b                   16.646(5)
_cell_length_c                   16.423(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.904(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5121(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pale
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35052
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11198
_reflns_number_gt                4415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'

_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)+(0.1000P)²+0.0000P] 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_number_reflns         11198
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73000(3) 0.13789(4) 0.24805(5) 0.0418(2) Uani 1 1 d . . .
P1 P 0.49654(9) 0.35160(12) 0.24489(14) 0.0662(6) Uani 1 1 d . . .
S1 S 1.30663(7) 0.10373(11) 0.36685(13) 0.0629(6) Uani 1 1 d . . .
P2 P 0.94313(9) 0.17829(13) 0.56860(14) 0.0633(6) Uani 1 1 d . . .
S2 S 0.16144(8) 0.02314(12) 0.02013(16) 0.0850(8) Uani 1 1 d . . .
C32 C 0.5207(3) 0.1187(3) 0.0857(4) 0.0415(15) Uani 1 1 d . . .
H32 H 0.5020 0.1230 0.0282 0.050 Uiso 1 1 calc R . .
N6 N 0.6890(2) 0.1271(3) 0.3590(3) 0.0412(12) Uani 1 1 d . . .
C7 C 0.9493(3) 0.2045(3) 0.3015(4) 0.0381(15) Uani 1 1 d . . .
H7 H 0.9738 0.2523 0.2997 0.046 Uiso 1 1 calc R . .
N2 N 0.8396(2) 0.1369(3) 0.2908(3) 0.0369(11) Uani 1 1 d . . .
N5 N 0.6211(2) 0.1280(3) 0.2019(3) 0.0361(11) Uani 1 1 d . . .
C9 C 0.9474(3) 0.0630(4) 0.3211(4) 0.0479(17) Uani 1 1 d . . .
H9 H 0.9709 0.0141 0.3333 0.058 Uiso 1 1 calc R . .
N1 N 0.7591(2) 0.2640(3) 0.2555(3) 0.0419(12) Uani 1 1 d . . .
F6 F 0.5423(2) 0.2847(3) 0.3009(3) 0.1142(18) Uani 1 1 d . . .
C36 C 0.6188(3) 0.1098(3) 0.3451(4) 0.0386(14) Uani 1 1 d . . .
C5 C 0.8305(3) 0.2781(3) 0.2736(4) 0.0378(14) Uani 1 1 d . . .
C34 C 0.5073(3) 0.0967(3) 0.2251(4) 0.0439(16) Uani 1 1 d . . .
H34 H 0.4796 0.0845 0.2626 0.053 Uiso 1 1 calc R . .
N3 N 0.7587(2) 0.0081(3) 0.2678(3) 0.0464(13) Uani 1 1 d . . .
C27 C 0.7498(3) 0.1737(4) -0.0141(5) 0.0545(18) Uani 1 1 d . . .
H27 H 0.7865 0.1824 -0.0408 0.065 Uiso 1 1 calc R . .
C33 C 0.4763(3) 0.0999(3) 0.1391(4) 0.0430(16) Uani 1 1 d . . .
N4 N 0.7149(2) 0.1467(3) 0.1131(3) 0.0449(13) Uani 1 1 d . . .
C31 C 0.5926(3) 0.1306(3) 0.1196(4) 0.0395(15) Uani 1 1 d . . .
F3 F 0.4503(2) 0.4180(3) 0.1896(4) 0.123(2) Uani 1 1 d . . .
C29 C 0.6275(3) 0.1618(4) -0.0157(5) 0.0557(18) Uani 1 1 d . . .
H29 H 0.5797 0.1631 -0.0443 0.067 Uiso 1 1 calc R . .
C41 C 0.3990(3) 0.0849(4) 0.1073(4) 0.0444(16) Uani 1 1 d . . .
F12 F 0.9057(2) 0.2165(4) 0.4811(3) 0.122(2) Uani 1 1 d . . .
C11 C 0.8270(2) -0.0033(3) 0.3055(4) 0.0367(14) Uani 1 1 d . . .
C30 C 0.6457(3) 0.1474(3) 0.0672(4) 0.0398(15) Uani 1 1 d . . .
C16 C 1.0650(3) 0.1290(4) 0.3317(4) 0.0464(16) Uani 1 1 d . . .
C6 C 0.8759(3) 0.2049(3) 0.2884(4) 0.0352(14) Uani 1 1 d . . .
C8 C 0.9864(3) 0.1332(4) 0.3174(4) 0.0441(16) Uani 1 1 d . . .
C10 C 0.8747(3) 0.0662(3) 0.3066(4) 0.0405(15) Uani 1 1 d . . .
F9 F 0.9783(2) 0.1380(4) 0.6558(3) 0.126(2) Uani 1 1 d . . .
C35 C 0.5797(3) 0.1119(3) 0.2544(4) 0.0380(15) Uani 1 1 d . . .
F4 F 0.5619(2) 0.4096(3) 0.2683(4) 0.1154(19) Uani 1 1 d . . .
C4 C 0.8573(3) 0.3551(4) 0.2785(4) 0.0528(17) Uani 1 1 d . . .
H4 H 0.9063 0.3638 0.2910 0.063 Uiso 1 1 calc R . .
F1 F 0.4309(2) 0.2924(3) 0.2235(4) 0.1159(19) Uani 1 1 d . . .
C17 C 1.1001(3) 0.1733(4) 0.2817(4) 0.0517(17) Uani 1 1 d . . .
H17 H 1.0747 0.2073 0.2402 0.062 Uiso 1 1 calc R . .
C26 C 0.7648(3) 0.1596(4) 0.0705(5) 0.0491(17) Uani 1 1 d . . .
H26 H 0.8124 0.1589 0.1000 0.059 Uiso 1 1 calc R . .
C12 C 0.8522(3) -0.0762(4) 0.3414(5) 0.0561(19) Uani 1 1 d . . .
H12 H 0.9002 -0.0829 0.3678 0.067 Uiso 1 1 calc R . .
C42 C 0.3507(3) 0.1030(4) 0.1552(4) 0.0577(19) Uani 1 1 d . . .
H42 H 0.3672 0.1267 0.2075 0.069 Uiso 1 1 calc R . .
C20 C 1.1773(3) 0.0735(4) 0.4042(5) 0.064(2) Uani 1 1 d . . .
H20 H 1.2028 0.0394 0.4455 0.077 Uiso 1 1 calc R . .
C47 C 0.1151(3) 0.1067(4) -0.0404(6) 0.071(2) Uani 1 1 d . . .
C19 C 1.1048(3) 0.0796(4) 0.3928(4) 0.0538(18) Uani 1 1 d . . .
H19 H 1.0820 0.0500 0.4268 0.065 Uiso 1 1 calc R . .
C22 C 1.3481(3) 0.1824(5) 0.4420(5) 0.065(2) Uani 1 1 d . . .
C28 C 0.6803(3) 0.1746(4) -0.0585(5) 0.066(2) Uani 1 1 d . . .
H28 H 0.6686 0.1837 -0.1161 0.079 Uiso 1 1 calc R . .
C44 C 0.3001(3) 0.0347(4) -0.0005(5) 0.064(2) Uani 1 1 d . . .
H44 H 0.2835 0.0116 -0.0532 0.076 Uiso 1 1 calc R . .
F5 F 0.5239(3) 0.3190(4) 0.1683(4) 0.1292(19) Uani 1 1 d . . .
F2 F 0.4697(3) 0.3841(3) 0.3218(4) 0.131(2) Uani 1 1 d . . .
F11 F 1.0153(2) 0.1921(5) 0.5513(5) 0.193(4) Uani 1 1 d . . .
C15 C 0.7141(3) -0.0545(4) 0.2645(4) 0.0533(18) Uani 1 1 d . . .
H15 H 0.6664 -0.0477 0.2366 0.064 Uiso 1 1 calc R . .
C45 C 0.2790(3) 0.0868(4) 0.1271(5) 0.065(2) Uani 1 1 d . . .
H45 H 0.2482 0.0992 0.1609 0.078 Uiso 1 1 calc R . .
C40 C 0.7273(3) 0.1273(4) 0.4387(5) 0.0553(18) Uani 1 1 d . . .
H40 H 0.7756 0.1395 0.4487 0.066 Uiso 1 1 calc R . .
C13 C 0.8048(3) -0.1380(4) 0.3371(4) 0.0578(18) Uani 1 1 d . . .
H13 H 0.8209 -0.1877 0.3600 0.069 Uiso 1 1 calc R . .
C46 C 0.2521(3) 0.0522(4) 0.0489(5) 0.058(2) Uani 1 1 d . . .
C1 C 0.7146(3) 0.3267(4) 0.2395(4) 0.0496(17) Uani 1 1 d . . .
H1 H 0.6658 0.3168 0.2246 0.060 Uiso 1 1 calc R . .
C21 C 1.2132(3) 0.1170(4) 0.3556(4) 0.0468(17) Uani 1 1 d . . .
C18 C 1.1744(3) 0.1657(4) 0.2949(4) 0.0555(18) Uani 1 1 d . . .
H18 H 1.1978 0.1948 0.2612 0.067 Uiso 1 1 calc R . .
C37 C 0.5877(3) 0.0919(4) 0.4100(4) 0.0551(18) Uani 1 1 d . . .
H37 H 0.5394 0.0792 0.3990 0.066 Uiso 1 1 calc R . .
C14 C 0.7352(3) -0.1279(4) 0.3001(5) 0.065(2) Uani 1 1 d . . .
H14 H 0.7025 -0.1693 0.2987 0.078 Uiso 1 1 calc R . .
C39 C 0.6997(3) 0.1105(4) 0.5064(5) 0.065(2) Uani 1 1 d . . .
H39 H 0.7287 0.1110 0.5605 0.078 Uiso 1 1 calc R . .
C43 C 0.3722(3) 0.0516(4) 0.0283(5) 0.059(2) Uani 1 1 d . . .
H43 H 0.4032 0.0405 -0.0057 0.071 Uiso 1 1 calc R . .
F8 F 0.8717(3) 0.1687(6) 0.5908(4) 0.190(4) Uani 1 1 d . . .
C3 C 0.8109(3) 0.4189(4) 0.2648(5) 0.063(2) Uani 1 1 d . . .
H3 H 0.8285 0.4712 0.2694 0.075 Uiso 1 1 calc R . .
F10 F 0.9454(5) 0.2606(4) 0.6101(4) 0.200(4) Uani 1 1 d . . .
C2 C 0.7377(3) 0.4054(4) 0.2441(4) 0.0583(19) Uani 1 1 d . . .
H2 H 0.7054 0.4478 0.2338 0.070 Uiso 1 1 calc R . .
C24 C 1.4270(3) 0.1668(5) 0.4558(5) 0.093(3) Uani 1 1 d . . .
H24A H 1.4526 0.1977 0.5028 0.140 Uiso 1 1 calc R . .
H24B H 1.4423 0.1821 0.4065 0.140 Uiso 1 1 calc R . .
H24C H 1.4364 0.1107 0.4667 0.140 Uiso 1 1 calc R . .
C38 C 0.6288(4) 0.0931(5) 0.4922(5) 0.072(2) Uani 1 1 d . . .
H38 H 0.6082 0.0821 0.5367 0.086 Uiso 1 1 calc R . .
F7 F 0.9397(6) 0.0965(4) 0.5299(6) 0.250(5) Uani 1 1 d . . .
C48 C 0.1365(5) 0.1867(5) 0.0007(7) 0.122(4) Uani 1 1 d . . .
H48A H 0.1125 0.2289 -0.0351 0.183 Uiso 1 1 calc R . .
H48B H 0.1872 0.1934 0.0099 0.183 Uiso 1 1 calc R . .
H48C H 0.1234 0.1888 0.0534 0.183 Uiso 1 1 calc R . .
C49 C 0.1346(5) 0.1065(8) -0.1270(7) 0.147(5) Uani 1 1 d . . .
H49A H 0.1038 0.1430 -0.1643 0.221 Uiso 1 1 calc R . .
H49B H 0.1285 0.0533 -0.1503 0.221 Uiso 1 1 calc R . .
H49C H 0.1833 0.1230 -0.1199 0.221 Uiso 1 1 calc R . .
C50 C 0.0371(3) 0.0895(6) -0.0561(7) 0.126(4) Uani 1 1 d . . .
H50A H 0.0242 0.0835 -0.0035 0.189 Uiso 1 1 calc R . .
H50B H 0.0263 0.0409 -0.0880 0.189 Uiso 1 1 calc R . .
H50C H 0.0106 0.1332 -0.0869 0.189 Uiso 1 1 calc R . .
C25 C 1.3234(4) 0.1757(7) 0.5196(6) 0.117(4) Uani 1 1 d . . .
H25A H 1.3324 0.1223 0.5418 0.175 Uiso 1 1 calc R . .
H25B H 1.2732 0.1867 0.5078 0.175 Uiso 1 1 calc R . .
H25C H 1.3486 0.2137 0.5600 0.175 Uiso 1 1 calc R . .
C23 C 1.3301(5) 0.2637(5) 0.4024(7) 0.122(4) Uani 1 1 d . . .
H23A H 1.2793 0.2716 0.3900 0.183 Uiso 1 1 calc R . .
H23B H 1.3461 0.2666 0.3515 0.183 Uiso 1 1 calc R . .
H23C H 1.3533 0.3046 0.4404 0.183 Uiso 1 1 calc R . .


_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
Zn1 N2 2.063(4) . ?
Zn1 N5 2.062(4) . ?
Zn1 N6 2.161(5) . ?
Zn1 N1 2.168(5) . ?
Zn1 N4 2.170(5) . ?
Zn1 N3 2.235(5) . ?
P1 F4 1.561(4) . ?
P1 F3 1.566(5) . ?
P1 F5 1.572(6) . ?
P1 F6 1.574(5) . ?
P1 F2 1.572(6) . ?
P1 F1 1.576(4) . ?
S1 C21 1.781(5) . ?
S1 C22 1.846(7) . ?
P2 F7 1.497(6) . ?
P2 F11 1.504(5) . ?
P2 F8 1.517(5) . ?
P2 F10 1.526(7) . ?
P2 F12 1.579(5) . ?
P2 F9 1.580(5) . ?
S2 C46 1.767(6) . ?
S2 C47 1.815(7) . ?
C32 C31 1.379(7) . ?
C32 C33 1.402(8) . ?
C32 H32 0.9300 . ?
N6 C40 1.339(8) . ?
N6 C36 1.350(6) . ?
C7 C6 1.381(6) . ?
C7 C8 1.377(7) . ?
C7 H7 0.9300 . ?
N2 C6 1.336(6) . ?
N2 C10 1.351(7) . ?
N5 C31 1.332(7) . ?
N5 C35 1.336(7) . ?
C9 C10 1.366(7) . ?
C9 C8 1.400(8) . ?
C9 H9 0.9300 . ?
N1 C1 1.338(7) . ?
N1 C5 1.359(6) . ?
C36 C37 1.377(8) . ?
C36 C35 1.499(8) . ?
C5 C4 1.377(8) . ?
C5 C6 1.486(7) . ?
C34 C35 1.387(7) . ?
C34 C33 1.396(9) . ?
C34 H34 0.9300 . ?
N3 C11 1.327(6) . ?
N3 C15 1.344(7) . ?
C27 C28 1.366(9) . ?
C27 C26 1.370(9) . ?
C27 H27 0.9300 . ?
C33 C41 1.478(7) . ?
N4 C26 1.335(7) . ?
N4 C30 1.368(7) . ?
C31 C30 1.513(8) . ?
C29 C30 1.343(8) . ?
C29 C28 1.386(8) . ?
C29 H29 0.9300 . ?
C41 C42 1.389(8) . ?
C41 C43 1.391(9) . ?
C11 C12 1.385(8) . ?
C11 C10 1.478(7) . ?
C16 C19 1.379(8) . ?
C16 C17 1.395(8) . ?
C16 C8 1.480(7) . ?
C4 C3 1.372(8) . ?
C4 H4 0.9300 . ?
C17 C18 1.404(7) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C12 C13 1.368(8) . ?
C12 H12 0.9300 . ?
C42 C45 1.375(8) . ?
C42 H42 0.9300 . ?
C20 C19 1.370(7) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9300 . ?
C47 C50 1.492(8) . ?
C47 C48 1.505(11) . ?
C47 C49 1.556(12) . ?
C19 H19 0.9300 . ?
C22 C25 1.467(11) . ?
C22 C23 1.505(11) . ?
C22 C24 1.507(8) . ?
C28 H28 0.9300 . ?
C44 C43 1.387(7) . ?
C44 C46 1.400(9) . ?
C44 H44 0.9300 . ?
C15 C14 1.374(9) . ?
C15 H15 0.9300 . ?
C45 C46 1.390(10) . ?
C45 H45 0.9300 . ?
C40 C39 1.371(9) . ?
C40 H40 0.9300 . ?
C13 C14 1.345(8) . ?
C13 H13 0.9300 . ?
C1 C2 1.379(9) . ?
C1 H1 0.9300 . ?
C21 C18 1.361(8) . ?
C18 H18 0.9300 . ?
C37 C38 1.391(9) . ?
C37 H37 0.9300 . ?
C14 H14 0.9300 . ?
C39 C38 1.364(8) . ?
C39 H39 0.9300 . ?
C43 H43 0.9300 . ?
C3 C2 1.391(8) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C38 H38 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N2 Zn1 N5 174.73(18) . . ?
N2 Zn1 N6 105.37(18) . . ?
N5 Zn1 N6 75.90(18) . . ?
N2 Zn1 N1 75.97(17) . . ?
N5 Zn1 N1 108.97(17) . . ?
N6 Zn1 N1 100.09(17) . . ?
N2 Zn1 N4 102.90(17) . . ?
N5 Zn1 N4 75.84(17) . . ?
N6 Zn1 N4 151.70(16) . . ?
N1 Zn1 N4 87.76(18) . . ?
N2 Zn1 N3 75.21(17) . . ?
N5 Zn1 N3 99.89(17) . . ?
N6 Zn1 N3 85.77(18) . . ?
N1 Zn1 N3 151.12(16) . . ?
N4 Zn1 N3 100.44(18) . . ?
F4 P1 F3 91.1(3) . . ?
F4 P1 F5 90.2(3) . . ?
F3 P1 F5 91.9(3) . . ?
F4 P1 F6 89.3(3) . . ?
F3 P1 F6 179.4(3) . . ?
F5 P1 F6 88.6(3) . . ?
F4 P1 F2 89.5(3) . . ?
F3 P1 F2 88.4(3) . . ?
F5 P1 F2 179.6(3) . . ?
F6 P1 F2 91.2(3) . . ?
F4 P1 F1 178.7(3) . . ?
F3 P1 F1 89.8(3) . . ?
F5 P1 F1 90.7(3) . . ?
F6 P1 F1 89.8(3) . . ?
F2 P1 F1 89.6(3) . . ?
C21 S1 C22 104.3(3) . . ?
F7 P2 F11 90.4(5) . . ?
F7 P2 F8 93.2(5) . . ?
F11 P2 F8 176.1(5) . . ?
F7 P2 F10 178.1(5) . . ?
F11 P2 F10 91.1(5) . . ?
F8 P2 F10 85.3(5) . . ?
F7 P2 F12 91.0(5) . . ?
F11 P2 F12 90.5(3) . . ?
F8 P2 F12 91.0(3) . . ?
F10 P2 F12 90.2(4) . . ?
F7 P2 F9 87.9(4) . . ?
F11 P2 F9 91.2(3) . . ?
F8 P2 F9 87.4(3) . . ?
F10 P2 F9 90.9(4) . . ?
F12 P2 F9 178.0(3) . . ?
C46 S2 C47 105.2(3) . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C40 N6 C36 117.5(5) . . ?
C40 N6 Zn1 126.6(4) . . ?
C36 N6 Zn1 115.5(4) . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 N2 C10 120.1(4) . . ?
C6 N2 Zn1 119.0(3) . . ?
C10 N2 Zn1 119.8(3) . . ?
C31 N5 C35 119.8(4) . . ?
C31 N5 Zn1 120.4(4) . . ?
C35 N5 Zn1 119.6(4) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn1 126.8(4) . . ?
C5 N1 Zn1 114.5(4) . . ?
N6 C36 C37 121.5(5) . . ?
N6 C36 C35 114.1(5) . . ?
C37 C36 C35 124.4(5) . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 123.8(5) . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C11 N3 C15 117.6(5) . . ?
C11 N3 Zn1 112.9(3) . . ?
C15 N3 Zn1 127.5(4) . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C34 C33 C32 117.6(5) . . ?
C34 C33 C41 120.1(5) . . ?
C32 C33 C41 122.3(6) . . ?
C26 N4 C30 116.2(6) . . ?
C26 N4 Zn1 127.5(4) . . ?
C30 N4 Zn1 115.9(4) . . ?
N5 C31 C32 122.3(5) . . ?
N5 C31 C30 114.4(5) . . ?
C32 C31 C30 123.3(6) . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C42 C41 C43 117.7(5) . . ?
C42 C41 C33 121.4(6) . . ?
C43 C41 C33 120.9(5) . . ?
N3 C11 C12 122.1(5) . . ?
N3 C11 C10 116.1(5) . . ?
C12 C11 C10 121.8(5) . . ?
C29 C30 N4 122.9(5) . . ?
C29 C30 C31 124.2(5) . . ?
N4 C30 C31 112.9(5) . . ?
C19 C16 C17 118.6(5) . . ?
C19 C16 C8 121.0(6) . . ?
C17 C16 C8 120.4(5) . . ?
N2 C6 C7 121.1(5) . . ?
N2 C6 C5 114.0(4) . . ?
C7 C6 C5 124.9(5) . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 C16 122.5(5) . . ?
C9 C8 C16 119.6(5) . . ?
N2 C10 C9 121.0(5) . . ?
N2 C10 C11 113.4(4) . . ?
C9 C10 C11 125.6(5) . . ?
N5 C35 C34 121.4(5) . . ?
N5 C35 C36 114.2(4) . . ?
C34 C35 C36 124.4(5) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N4 C26 C27 123.8(6) . . ?
N4 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C45 C42 C41 121.7(7) . . ?
C45 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C50 C47 C48 113.8(7) . . ?
C50 C47 C49 107.2(8) . . ?
C48 C47 C49 108.1(8) . . ?
C50 C47 S2 107.0(5) . . ?
C48 C47 S2 112.8(6) . . ?
C49 C47 S2 107.7(6) . . ?
C20 C19 C16 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C16 C19 H19 119.5 . . ?
C25 C22 C23 110.8(7) . . ?
C25 C22 C24 112.6(7) . . ?
C23 C22 C24 109.9(7) . . ?
C25 C22 S1 110.4(6) . . ?
C23 C22 S1 109.3(6) . . ?
C24 C22 S1 103.8(5) . . ?
C27 C28 C29 118.4(7) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C43 C44 C46 120.6(7) . . ?
C43 C44 H44 119.7 . . ?
C46 C44 H44 119.7 . . ?
N3 C15 C14 123.4(6) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C42 C45 C46 120.9(6) . . ?
C42 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
N6 C40 C39 124.2(6) . . ?
N6 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C45 C46 C44 118.0(5) . . ?
C45 C46 S2 119.1(5) . . ?
C44 C46 S2 122.6(6) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C18 C21 C20 118.1(5) . . ?
C18 C21 S1 121.0(5) . . ?
C20 C21 S1 120.7(5) . . ?
C21 C18 C17 121.9(6) . . ?
C21 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C13 C14 C15 117.7(6) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C38 C39 C40 118.3(6) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C43 C44 121.1(6) . . ?
C41 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 117.6(6) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C38 C37 118.9(7) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N6 C40 5.4(5) . . . . ?
N5 Zn1 N6 C40 -179.9(5) . . . . ?
N1 Zn1 N6 C40 -72.7(5) . . . . ?
N4 Zn1 N6 C40 -177.0(5) . . . . ?
N3 Zn1 N6 C40 78.8(5) . . . . ?
N2 Zn1 N6 C36 -166.8(4) . . . . ?
N5 Zn1 N6 C36 7.9(4) . . . . ?
N1 Zn1 N6 C36 115.1(4) . . . . ?
N4 Zn1 N6 C36 10.8(6) . . . . ?
N3 Zn1 N6 C36 -93.4(4) . . . . ?
N5 Zn1 N2 C6 148.2(19) . . . . ?
N6 Zn1 N2 C6 -108.5(4) . . . . ?
N1 Zn1 N2 C6 -11.7(4) . . . . ?
N4 Zn1 N2 C6 72.7(4) . . . . ?
N3 Zn1 N2 C6 170.2(5) . . . . ?
N5 Zn1 N2 C10 -20(2) . . . . ?
N6 Zn1 N2 C10 83.3(4) . . . . ?
N1 Zn1 N2 C10 -179.9(5) . . . . ?
N4 Zn1 N2 C10 -95.5(4) . . . . ?
N3 Zn1 N2 C10 2.0(4) . . . . ?
N2 Zn1 N5 C31 -76(2) . . . . ?
N6 Zn1 N5 C31 178.9(5) . . . . ?
N1 Zn1 N5 C31 82.9(4) . . . . ?
N4 Zn1 N5 C31 0.4(4) . . . . ?
N3 Zn1 N5 C31 -98.0(4) . . . . ?
N2 Zn1 N5 C35 98(2) . . . . ?
N6 Zn1 N5 C35 -7.0(4) . . . . ?
N1 Zn1 N5 C35 -103.0(4) . . . . ?
N4 Zn1 N5 C35 174.4(4) . . . . ?
N3 Zn1 N5 C35 76.1(4) . . . . ?
N2 Zn1 N1 C1 -177.1(5) . . . . ?
N5 Zn1 N1 C1 4.9(5) . . . . ?
N6 Zn1 N1 C1 -73.6(5) . . . . ?
N4 Zn1 N1 C1 79.0(5) . . . . ?
N3 Zn1 N1 C1 -173.2(5) . . . . ?
N2 Zn1 N1 C5 7.1(4) . . . . ?
N5 Zn1 N1 C5 -171.0(4) . . . . ?
N6 Zn1 N1 C5 110.6(4) . . . . ?
N4 Zn1 N1 C5 -96.8(4) . . . . ?
N3 Zn1 N1 C5 10.9(6) . . . . ?
C40 N6 C36 C37 -0.8(8) . . . . ?
Zn1 N6 C36 C37 172.2(5) . . . . ?
C40 N6 C36 C35 179.3(5) . . . . ?
Zn1 N6 C36 C35 -7.7(6) . . . . ?
C1 N1 C5 C4 2.3(9) . . . . ?
Zn1 N1 C5 C4 178.5(5) . . . . ?
C1 N1 C5 C6 -178.6(5) . . . . ?
Zn1 N1 C5 C6 -2.4(6) . . . . ?
N2 Zn1 N3 C11 8.0(4) . . . . ?
N5 Zn1 N3 C11 -174.0(4) . . . . ?
N6 Zn1 N3 C11 -99.2(4) . . . . ?
N1 Zn1 N3 C11 4.1(6) . . . . ?
N4 Zn1 N3 C11 108.7(4) . . . . ?
N2 Zn1 N3 C15 171.2(6) . . . . ?
N5 Zn1 N3 C15 -10.8(6) . . . . ?
N6 Zn1 N3 C15 64.1(5) . . . . ?
N1 Zn1 N3 C15 167.3(5) . . . . ?
N4 Zn1 N3 C15 -88.1(5) . . . . ?
C35 C34 C33 C32 0.0(8) . . . . ?
C35 C34 C33 C41 -179.2(5) . . . . ?
C31 C32 C33 C34 1.9(8) . . . . ?
C31 C32 C33 C41 -178.9(5) . . . . ?
N2 Zn1 N4 C26 -8.2(5) . . . . ?
N5 Zn1 N4 C26 177.1(5) . . . . ?
N6 Zn1 N4 C26 174.2(4) . . . . ?
N1 Zn1 N4 C26 66.9(5) . . . . ?
N3 Zn1 N4 C26 -85.2(5) . . . . ?
N2 Zn1 N4 C30 179.0(4) . . . . ?
N5 Zn1 N4 C30 4.3(4) . . . . ?
N6 Zn1 N4 C30 1.4(6) . . . . ?
N1 Zn1 N4 C30 -105.9(4) . . . . ?
N3 Zn1 N4 C30 102.0(4) . . . . ?
C35 N5 C31 C32 1.4(8) . . . . ?
Zn1 N5 C31 C32 175.4(4) . . . . ?
C35 N5 C31 C30 -178.5(5) . . . . ?
Zn1 N5 C31 C30 -4.5(6) . . . . ?
C33 C32 C31 N5 -2.7(8) . . . . ?
C33 C32 C31 C30 177.2(5) . . . . ?
C34 C33 C41 C42 29.5(9) . . . . ?
C32 C33 C41 C42 -149.6(6) . . . . ?
C34 C33 C41 C43 -150.1(6) . . . . ?
C32 C33 C41 C43 30.7(9) . . . . ?
C15 N3 C11 C12 -0.7(9) . . . . ?
Zn1 N3 C11 C12 164.3(5) . . . . ?
C15 N3 C11 C10 178.9(5) . . . . ?
Zn1 N3 C11 C10 -16.0(6) . . . . ?
C28 C29 C30 N4 1.8(10) . . . . ?
C28 C29 C30 C31 -178.5(6) . . . . ?
C26 N4 C30 C29 -1.5(8) . . . . ?
Zn1 N4 C30 C29 172.1(5) . . . . ?
C26 N4 C30 C31 178.7(5) . . . . ?
Zn1 N4 C30 C31 -7.7(6) . . . . ?
N5 C31 C30 C29 -171.9(6) . . . . ?
C32 C31 C30 C29 8.2(9) . . . . ?
N5 C31 C30 N4 7.9(7) . . . . ?
C32 C31 C30 N4 -172.0(5) . . . . ?
C10 N2 C6 C7 0.2(8) . . . . ?
Zn1 N2 C6 C7 -168.0(4) . . . . ?
C10 N2 C6 C5 -177.9(5) . . . . ?
Zn1 N2 C6 C5 13.9(6) . . . . ?
C8 C7 C6 N2 0.1(9) . . . . ?
C8 C7 C6 C5 177.9(5) . . . . ?
N1 C5 C6 N2 -7.1(7) . . . . ?
C4 C5 C6 N2 172.0(6) . . . . ?
N1 C5 C6 C7 175.0(5) . . . . ?
C4 C5 C6 C7 -5.9(9) . . . . ?
C6 C7 C8 C9 -1.1(9) . . . . ?
C6 C7 C8 C16 179.8(6) . . . . ?
C10 C9 C8 C7 2.0(9) . . . . ?
C10 C9 C8 C16 -179.0(6) . . . . ?
C19 C16 C8 C7 139.2(7) . . . . ?
C17 C16 C8 C7 -42.7(9) . . . . ?
C19 C16 C8 C9 -39.8(9) . . . . ?
C17 C16 C8 C9 138.3(7) . . . . ?
C6 N2 C10 C9 0.7(9) . . . . ?
Zn1 N2 C10 C9 168.8(5) . . . . ?
C6 N2 C10 C11 -178.8(5) . . . . ?
Zn1 N2 C10 C11 -10.8(7) . . . . ?
C8 C9 C10 N2 -1.8(9) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
N3 C11 C10 N2 17.9(8) . . . . ?
C12 C11 C10 N2 -162.4(6) . . . . ?
N3 C11 C10 C9 -161.6(6) . . . . ?
C12 C11 C10 C9 18.1(10) . . . . ?
C31 N5 C35 C34 0.7(8) . . . . ?
Zn1 N5 C35 C34 -173.4(4) . . . . ?
C31 N5 C35 C36 179.2(5) . . . . ?
Zn1 N5 C35 C36 5.1(6) . . . . ?
C33 C34 C35 N5 -1.4(9) . . . . ?
C33 C34 C35 C36 -179.7(5) . . . . ?
N6 C36 C35 N5 2.0(7) . . . . ?
C37 C36 C35 N5 -177.9(5) . . . . ?
N6 C36 C35 C34 -179.5(5) . . . . ?
C37 C36 C35 C34 0.6(9) . . . . ?
N1 C5 C4 C3 0.0(10) . . . . ?
C6 C5 C4 C3 -179.1(6) . . . . ?
C19 C16 C17 C18 0.4(9) . . . . ?
C8 C16 C17 C18 -177.7(6) . . . . ?
C30 N4 C26 C27 0.7(9) . . . . ?
Zn1 N4 C26 C27 -172.1(5) . . . . ?
C28 C27 C26 N4 -0.2(10) . . . . ?
N3 C11 C12 C13 0.3(10) . . . . ?
C10 C11 C12 C13 -179.4(6) . . . . ?
C43 C41 C42 C45 1.8(9) . . . . ?
C33 C41 C42 C45 -177.9(6) . . . . ?
C46 S2 C47 C50 -172.5(7) . . . . ?
C46 S2 C47 C48 -46.7(7) . . . . ?
C46 S2 C47 C49 72.5(6) . . . . ?
C21 C20 C19 C16 0.6(11) . . . . ?
C17 C16 C19 C20 -0.4(10) . . . . ?
C8 C16 C19 C20 177.7(6) . . . . ?
C21 S1 C22 C25 55.3(6) . . . . ?
C21 S1 C22 C23 -66.8(6) . . . . ?
C21 S1 C22 C24 176.1(5) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C30 C29 C28 C27 -1.2(10) . . . . ?
C11 N3 C15 C14 2.0(10) . . . . ?
Zn1 N3 C15 C14 -160.5(5) . . . . ?
C41 C42 C45 C46 -0.6(10) . . . . ?
C36 N6 C40 C39 0.4(9) . . . . ?
Zn1 N6 C40 C39 -171.7(5) . . . . ?
C11 C12 C13 C14 -1.1(11) . . . . ?
C42 C45 C46 C44 -0.3(10) . . . . ?
C42 C45 C46 S2 173.6(5) . . . . ?
C43 C44 C46 C45 0.1(10) . . . . ?
C43 C44 C46 S2 -173.6(5) . . . . ?
C47 S2 C46 C45 95.9(6) . . . . ?
C47 S2 C46 C44 -90.5(6) . . . . ?
C5 N1 C1 C2 -3.0(9) . . . . ?
Zn1 N1 C1 C2 -178.7(5) . . . . ?
C19 C20 C21 C18 -0.8(10) . . . . ?
C19 C20 C21 S1 -176.1(5) . . . . ?
C22 S1 C21 C18 91.0(6) . . . . ?
C22 S1 C21 C20 -93.9(6) . . . . ?
C20 C21 C18 C17 0.9(10) . . . . ?
S1 C21 C18 C17 176.1(5) . . . . ?
C16 C17 C18 C21 -0.7(10) . . . . ?
N6 C36 C37 C38 1.2(10) . . . . ?
C35 C36 C37 C38 -178.9(6) . . . . ?
C12 C13 C14 C15 2.2(11) . . . . ?
N3 C15 C14 C13 -2.7(11) . . . . ?
N6 C40 C39 C38 -0.5(11) . . . . ?
C42 C41 C43 C44 -2.0(10) . . . . ?
C33 C41 C43 C44 177.6(6) . . . . ?
C46 C44 C43 C41 1.1(10) . . . . ?
C5 C4 C3 C2 -1.6(11) . . . . ?
N1 C1 C2 C3 1.3(10) . . . . ?
C4 C3 C2 C1 1.0(10) . . . . ?
C40 C39 C38 C37 0.8(11) . . . . ?
C36 C37 C38 C39 -1.2(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_typ-12-4
_database_code_depnum_ccdc_archive 'CCDC 890203'
_audit_update_record             
;
2012-07-03 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
#TrackingRef '7.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 I2 N3 S Zn'
_chemical_formula_weight         716.69

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.035(4)
_cell_length_b                   14.277(4)
_cell_length_c                   15.099(5)
_cell_angle_alpha                63.305(3)
_cell_angle_beta                 79.986(4)
_cell_angle_gamma                84.168(4)
_cell_volume                     2661.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_T_max  0.6901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18616
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1716
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9224
_reflns_number_gt                4228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0631P)²+0.0000P] 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_number_reflns         9224
_refine_ls_number_parameters     577
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
I1 I 0.94602(7) 0.71433(8) 0.35075(8) 0.0492(3) Uani 1 1 d . . .
I2 I 0.47560(7) 1.19068(8) -0.43714(8) 0.0531(3) Uani 1 1 d . . .
I3 I 0.35922(7) 1.29796(8) -0.20877(9) 0.0560(3) Uani 1 1 d . . .
I4 I 0.84180(8) 0.68485(8) 0.65558(8) 0.0604(4) Uani 1 1 d . . .
Zn1 Zn 0.95629(10) 0.76756(12) 0.49078(12) 0.0341(4) Uani 1 1 d . . .
Zn2 Zn 0.49651(10) 1.20316(12) -0.27599(12) 0.0345(4) Uani 1 1 d . . .
S1 S 1.1221(2) 0.7566(3) 0.0615(3) 0.0417(10) Uani 1 1 d . . .
S2 S 1.5519(2) 1.3112(3) 0.1383(3) 0.0443(10) Uani 1 1 d . . .
N1 N 0.8821(7) 0.9222(8) 0.4216(7) 0.028(3) Uani 1 1 d . . .
N2 N 1.0643(7) 0.8789(8) 0.4457(8) 0.029(3) Uani 1 1 d . . .
N3 N 1.0854(7) 0.6780(8) 0.5474(7) 0.029(3) Uani 1 1 d . . .
N4 N 0.4499(6) 1.0454(8) -0.1715(8) 0.028(3) Uani 1 1 d . . .
N5 N 0.6147(6) 1.1303(8) -0.2028(8) 0.033(3) Uani 1 1 d . . .
N6 N 0.6054(7) 1.3254(8) -0.3345(8) 0.033(3) Uani 1 1 d . . .
C1 C 0.7866(10) 0.9405(11) 0.4140(12) 0.049(4) Uani 1 1 d . . .
H1A H 0.7472 0.8826 0.4424 0.059 Uiso 1 1 calc R . .
C2 C 0.7440(9) 1.0361(11) 0.3684(11) 0.045(4) Uani 1 1 d . . .
H2A H 0.6777 1.0438 0.3666 0.054 Uiso 1 1 calc R . .
C3 C 0.8020(9) 1.1211(11) 0.3250(11) 0.047(4) Uani 1 1 d . . .
H3A H 0.7753 1.1878 0.2913 0.057 Uiso 1 1 calc R . .
C4 C 0.9020(9) 1.1084(11) 0.3310(10) 0.038(4) Uani 1 1 d . . .
H4A H 0.9416 1.1660 0.3048 0.046 Uiso 1 1 calc R . .
C5 C 0.9389(8) 1.0073(10) 0.3774(9) 0.026(3) Uani 1 1 d U . .
C6 C 1.0457(8) 0.9800(11) 0.3880(11) 0.036(4) Uani 1 1 d . . .
C7 C 1.1179(8) 1.0546(10) 0.3403(9) 0.031(3) Uani 1 1 d . . .
H7A H 1.1021 1.1249 0.3028 0.037 Uiso 1 1 calc R . .
C8 C 1.2140(9) 1.0216(10) 0.3499(9) 0.026(3) Uani 1 1 d . . .
C9 C 1.2295(8) 0.9165(10) 0.4080(9) 0.028(3) Uani 1 1 d . . .
H9A H 1.2928 0.8909 0.4150 0.033 Uiso 1 1 calc R . .
C10 C 1.1544(9) 0.8470(10) 0.4565(9) 0.025(3) Uani 1 1 d . . .
C11 C 1.1662(9) 0.7347(10) 0.5182(10) 0.032(3) Uani 1 1 d . . .
C12 C 1.2535(9) 0.6832(10) 0.5583(9) 0.034(3) Uani 1 1 d . . .
H12A H 1.3079 0.7229 0.5427 0.040 Uiso 1 1 calc R . .
C13 C 1.2586(10) 0.5797(11) 0.6173(10) 0.044(4) Uani 1 1 d . . .
H13A H 1.3161 0.5470 0.6403 0.053 Uiso 1 1 calc R . .
C14 C 1.1733(9) 0.5220(10) 0.6436(11) 0.046(4) Uani 1 1 d . . .
H14A H 1.1725 0.4501 0.6843 0.055 Uiso 1 1 calc R . .
C15 C 1.0902(9) 0.5785(11) 0.6050(10) 0.036(3) Uani 1 1 d . . .
H15A H 1.0339 0.5411 0.6225 0.044 Uiso 1 1 calc R . .
C33 C 0.7778(8) 1.0237(10) -0.1175(10) 0.031(3) Uani 1 1 d . . .
C34 C 0.6868(8) 0.9751(10) -0.0920(9) 0.023(3) Uani 1 1 d . . .
H34A H 0.6806 0.9046 -0.0471 0.028 Uiso 1 1 calc R . .
C35 C 0.6126(8) 1.0298(11) -0.1316(10) 0.030(3) Uani 1 1 d . . .
C36 C 0.5121(8) 0.9835(9) -0.1145(9) 0.026(3) Uani 1 1 d . . .
C37 C 0.4905(9) 0.8829(10) -0.0361(11) 0.044(4) Uani 1 1 d . . .
H37A H 0.5348 0.8429 0.0065 0.052 Uiso 1 1 calc R . .
C38 C 0.3973(9) 0.8464(11) -0.0264(10) 0.032(3) Uani 1 1 d . . .
H38A H 0.3795 0.7792 0.0211 0.039 Uiso 1 1 calc R . .
C39 C 0.3363(10) 0.9098(10) -0.0862(11) 0.041(4) Uani 1 1 d . . .
H39A H 0.2743 0.8873 -0.0786 0.049 Uiso 1 1 calc R . .
C40 C 0.3618(9) 1.0083(11) -0.1594(11) 0.044(4) Uani 1 1 d . . .
H40A H 0.3174 1.0499 -0.2012 0.053 Uiso 1 1 calc R . .
C41 C 0.8640(8) 0.9649(10) -0.0726(9) 0.029(3) Uani 1 1 d . . .
C42 C 0.9574(8) 0.9832(10) -0.1272(9) 0.032(3) Uani 1 1 d . . .
H42A H 0.9676 1.0374 -0.1917 0.038 Uiso 1 1 calc R . .
C43 C 1.0346(9) 0.9201(11) -0.0845(12) 0.047(4) Uani 1 1 d . . .
H43A H 1.0962 0.9335 -0.1213 0.056 Uiso 1 1 calc R . .
C44 C 1.0235(8) 0.8372(10) 0.0116(9) 0.029(3) Uani 1 1 d . . .
C45 C 0.9307(9) 0.8197(12) 0.0682(10) 0.043(4) Uani 1 1 d . . .
H45A H 0.9210 0.7678 0.1339 0.051 Uiso 1 1 calc R . .
C46 C 0.8523(9) 0.8831(12) 0.0227(11) 0.043(4) Uani 1 1 d . . .
H46A H 0.7902 0.8690 0.0585 0.052 Uiso 1 1 calc R . .
C48 C 1.0227(10) 0.5768(11) 0.1148(12) 0.066(5) Uani 1 1 d . . .
H48A H 1.0189 0.5143 0.1070 0.098 Uiso 1 1 calc R . .
H48B H 0.9660 0.6203 0.0957 0.098 Uiso 1 1 calc R . .
H48C H 1.0268 0.5583 0.1836 0.098 Uiso 1 1 calc R . .
C49 C 1.1142(13) 0.6640(12) -0.0650(13) 0.077(6) Uani 1 1 d . . .
H49A H 1.1099 0.6004 -0.0710 0.116 Uiso 1 1 calc R . .
H49B H 1.1730 0.6983 -0.1040 0.116 Uiso 1 1 calc R . .
H49C H 1.0598 0.7095 -0.0891 0.116 Uiso 1 1 calc R . .
C16 C 1.2936(9) 1.0961(10) 0.2972(10) 0.034(3) Uani 1 1 d . . .
C17 C 1.2912(8) 1.1791(10) 0.2069(11) 0.036(4) Uani 1 1 d . . .
H17A H 1.2360 1.1920 0.1765 0.043 Uiso 1 1 calc R . .
C18 C 1.3676(9) 1.2453(9) 0.1584(9) 0.030(3) Uani 1 1 d . . .
H18A H 1.3638 1.3005 0.0953 0.036 Uiso 1 1 calc R . .
C19 C 1.4484(9) 1.2309(11) 0.2014(11) 0.041(4) Uani 1 1 d . . .
C20 C 1.4532(9) 1.1467(10) 0.2976(10) 0.036(3) Uani 1 1 d . . .
H20A H 1.5078 1.1365 0.3284 0.043 Uiso 1 1 calc R . .
C21 C 1.3764(8) 1.0797(9) 0.3457(11) 0.037(4) Uani 1 1 d . . .
H21A H 1.3788 1.0245 0.4090 0.044 Uiso 1 1 calc R . .
C22 C 1.5360(9) 1.4160(10) 0.1800(10) 0.035(3) Uani 1 1 d . . .
C23 C 1.5347(10) 1.3695(11) 0.2916(11) 0.051(4) Uani 1 1 d . . .
H23A H 1.5269 1.4247 0.3123 0.077 Uiso 1 1 calc R . .
H23B H 1.5946 1.3317 0.3087 0.077 Uiso 1 1 calc R . .
H23C H 1.4819 1.3225 0.3250 0.077 Uiso 1 1 calc R . .
C24 C 1.4447(10) 1.4802(11) 0.1520(12) 0.055(4) Uani 1 1 d . . .
H24A H 1.4386 1.5336 0.1749 0.083 Uiso 1 1 calc R . .
H24B H 1.3899 1.4356 0.1827 0.083 Uiso 1 1 calc R . .
H24C H 1.4472 1.5124 0.0805 0.083 Uiso 1 1 calc R . .
C25 C 1.6237(11) 1.4829(11) 0.1224(11) 0.060(5) Uani 1 1 d . . .
H25A H 1.6225 1.5401 0.1397 0.089 Uiso 1 1 calc R . .
H25B H 1.6224 1.5100 0.0518 0.089 Uiso 1 1 calc R . .
H25C H 1.6817 1.4410 0.1394 0.089 Uiso 1 1 calc R . .
C26 C 0.5946(9) 1.4241(12) -0.3942(11) 0.042(4) Uani 1 1 d . . .
H26A H 0.5343 1.4468 -0.4150 0.051 Uiso 1 1 calc R . .
C27 C 0.6658(10) 1.4994(11) -0.4298(11) 0.046(4) Uani 1 1 d . . .
H27A H 0.6551 1.5690 -0.4740 0.055 Uiso 1 1 calc R . .
C47 C 1.1140(9) 0.6375(11) 0.0473(10) 0.038(4) Uani 1 1 d . . .
C28 C 0.7547(10) 1.4623(11) -0.3940(11) 0.050(4) Uani 1 1 d . . .
H28A H 0.8045 1.5091 -0.4146 0.060 Uiso 1 1 calc R . .
C29 C 0.7702(9) 1.3610(10) -0.3308(10) 0.036(3) Uani 1 1 d . . .
H29A H 0.8295 1.3374 -0.3080 0.044 Uiso 1 1 calc R . .
C30 C 0.6934(9) 1.2927(10) -0.3009(10) 0.035(3) Uani 1 1 d . . .
C31 C 0.7004(8) 1.1799(11) -0.2280(10) 0.030(3) Uani 1 1 d . . .
C32 C 0.7797(9) 1.1304(10) -0.1918(9) 0.032(3) Uani 1 1 d . . .
H32A H 0.8378 1.1656 -0.2151 0.038 Uiso 1 1 calc R . .
C50 C 1.2037(10) 0.5745(11) 0.0831(13) 0.070(5) Uani 1 1 d . . .
H50A H 1.2049 0.5098 0.0779 0.105 Uiso 1 1 calc R . .
H50B H 1.2038 0.5597 0.1518 0.105 Uiso 1 1 calc R . .
H50C H 1.2599 0.6136 0.0427 0.105 Uiso 1 1 calc R . .


_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
I1 Zn1 2.5770(19) . ?
I2 Zn2 2.586(2) . ?
I3 Zn2 2.5689(18) . ?
I4 Zn1 2.5541(19) . ?
Zn1 N2 2.109(9) . ?
Zn1 N3 2.176(10) . ?
Zn1 N1 2.211(10) . ?
Zn2 N5 2.076(11) . ?
Zn2 N4 2.177(10) . ?
Zn2 N6 2.201(10) . ?
S1 C44 1.752(13) . ?
S1 C47 1.824(14) . ?
S2 C19 1.792(12) . ?
S2 C22 1.848(13) . ?
N1 C1 1.353(16) . ?
N1 C5 1.357(14) . ?
N2 C10 1.312(14) . ?
N2 C6 1.335(15) . ?
N3 C15 1.292(15) . ?
N3 C11 1.352(14) . ?
N4 C36 1.306(15) . ?
N4 C40 1.345(14) . ?
N5 C35 1.352(15) . ?
N5 C31 1.366(13) . ?
N6 C26 1.299(16) . ?
N6 C30 1.374(16) . ?
C1 C2 1.353(18) . ?
C1 H1A 0.9300 . ?
C2 C3 1.365(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.411(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.528(16) . ?
C6 C7 1.399(15) . ?
C7 C8 1.393(16) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(16) . ?
C8 C16 1.478(15) . ?
C9 C10 1.387(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.457(17) . ?
C11 C12 1.445(17) . ?
C12 C13 1.341(17) . ?
C12 H12A 0.9300 . ?
C13 C14 1.418(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.405(17) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C33 C34 1.425(14) . ?
C33 C32 1.429(17) . ?
C33 C41 1.482(17) . ?
C34 C35 1.297(16) . ?
C34 H34A 0.9300 . ?
C35 C36 1.551(15) . ?
C36 C37 1.411(17) . ?
C37 C38 1.416(16) . ?
C37 H37A 0.9300 . ?
C38 C39 1.321(17) . ?
C38 H38A 0.9300 . ?
C39 C40 1.377(17) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C46 1.381(17) . ?
C41 C42 1.403(15) . ?
C42 C43 1.387(17) . ?
C42 H42A 0.9300 . ?
C43 C44 1.395(18) . ?
C43 H43A 0.9300 . ?
C44 C45 1.406(15) . ?
C45 C46 1.415(18) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C48 C47 1.552(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C47 1.563(19) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C16 C17 1.349(17) . ?
C16 C21 1.423(17) . ?
C17 C18 1.374(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.357(18) . ?
C18 H18A 0.9300 . ?
C19 C20 1.417(18) . ?
C20 C21 1.385(15) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.505(17) . ?
C22 C24 1.505(17) . ?
C22 C25 1.518(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.398(17) . ?
C26 H26A 0.9300 . ?
C27 C28 1.405(18) . ?
C27 H27A 0.9300 . ?
C47 C50 1.502(18) . ?
C28 C29 1.347(17) . ?
C28 H28A 0.9300 . ?
C29 C30 1.403(16) . ?
C29 H29A 0.9300 . ?
C30 C31 1.492(17) . ?
C31 C32 1.319(16) . ?
C32 H32A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
N2 Zn1 N3 74.3(4) . . ?
N2 Zn1 N1 74.6(4) . . ?
N3 Zn1 N1 148.4(3) . . ?
N2 Zn1 I4 130.0(3) . . ?
N3 Zn1 I4 96.4(3) . . ?
N1 Zn1 I4 99.2(3) . . ?
N2 Zn1 I1 111.0(3) . . ?
N3 Zn1 I1 100.1(3) . . ?
N1 Zn1 I1 96.0(2) . . ?
I4 Zn1 I1 118.99(6) . . ?
N5 Zn2 N4 75.1(4) . . ?
N5 Zn2 N6 74.9(4) . . ?
N4 Zn2 N6 149.7(4) . . ?
N5 Zn2 I3 123.4(3) . . ?
N4 Zn2 I3 95.6(2) . . ?
N6 Zn2 I3 98.0(3) . . ?
N5 Zn2 I2 120.2(3) . . ?
N4 Zn2 I2 96.5(3) . . ?
N6 Zn2 I2 101.4(3) . . ?
I3 Zn2 I2 116.35(7) . . ?
C44 S1 C47 106.0(6) . . ?
C19 S2 C22 105.1(6) . . ?
C1 N1 C5 116.5(11) . . ?
C1 N1 Zn1 126.8(9) . . ?
C5 N1 Zn1 116.6(8) . . ?
C10 N2 C6 118.9(10) . . ?
C10 N2 Zn1 119.5(8) . . ?
C6 N2 Zn1 120.1(8) . . ?
C15 N3 C11 119.2(11) . . ?
C15 N3 Zn1 126.0(8) . . ?
C11 N3 Zn1 114.9(8) . . ?
C36 N4 C40 118.0(11) . . ?
C36 N4 Zn2 116.8(7) . . ?
C40 N4 Zn2 125.2(9) . . ?
C35 N5 C31 116.5(11) . . ?
C35 N5 Zn2 121.9(8) . . ?
C31 N5 Zn2 121.5(9) . . ?
C26 N6 C30 117.2(11) . . ?
C26 N6 Zn2 127.4(9) . . ?
C30 N6 Zn2 115.4(8) . . ?
C2 C1 N1 125.3(13) . . ?
C2 C1 H1A 117.4 . . ?
N1 C1 H1A 117.4 . . ?
C1 C2 C3 117.5(13) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 C4 120.5(13) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 117.5(12) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
N1 C5 C4 122.6(11) . . ?
N1 C5 C6 113.3(11) . . ?
C4 C5 C6 124.0(11) . . ?
N2 C6 C7 123.0(11) . . ?
N2 C6 C5 114.4(10) . . ?
C7 C6 C5 122.7(12) . . ?
C8 C7 C6 118.7(12) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C9 C8 C7 116.0(11) . . ?
C9 C8 C16 122.9(12) . . ?
C7 C8 C16 121.0(12) . . ?
C8 C9 C10 122.5(12) . . ?
C8 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
N2 C10 C9 120.8(12) . . ?
N2 C10 C11 114.1(10) . . ?
C9 C10 C11 125.1(11) . . ?
N3 C11 C12 118.6(11) . . ?
N3 C11 C10 116.1(11) . . ?
C12 C11 C10 125.0(11) . . ?
C13 C12 C11 121.9(12) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 117.8(13) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
C15 C14 C13 116.9(12) . . ?
C15 C14 H14A 121.6 . . ?
C13 C14 H14A 121.6 . . ?
N3 C15 C14 125.5(12) . . ?
N3 C15 H15A 117.3 . . ?
C14 C15 H15A 117.3 . . ?
C34 C33 C32 114.9(12) . . ?
C34 C33 C41 121.5(12) . . ?
C32 C33 C41 123.5(10) . . ?
C35 C34 C33 119.7(12) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 N5 125.3(11) . . ?
C34 C35 C36 124.0(12) . . ?
N5 C35 C36 110.2(11) . . ?
N4 C36 C37 124.1(11) . . ?
N4 C36 C35 116.0(11) . . ?
C37 C36 C35 119.8(13) . . ?
C36 C37 C38 116.0(13) . . ?
C36 C37 H37A 122.0 . . ?
C38 C37 H37A 122.0 . . ?
C39 C38 C37 118.6(13) . . ?
C39 C38 H38A 120.7 . . ?
C37 C38 H38A 120.7 . . ?
C38 C39 C40 122.0(13) . . ?
C38 C39 H39A 119.0 . . ?
C40 C39 H39A 119.0 . . ?
N4 C40 C39 121.1(14) . . ?
N4 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C46 C41 C42 118.2(12) . . ?
C46 C41 C33 119.7(11) . . ?
C42 C41 C33 121.9(12) . . ?
C43 C42 C41 119.6(12) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 122.7(11) . . ?
C42 C43 H43A 118.7 . . ?
C44 C43 H43A 118.7 . . ?
C43 C44 C45 118.3(12) . . ?
C43 C44 S1 121.3(9) . . ?
C45 C44 S1 120.4(11) . . ?
C44 C45 C46 118.4(13) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
C41 C46 C45 122.8(12) . . ?
C41 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C17 C16 C21 118.6(11) . . ?
C17 C16 C8 123.6(12) . . ?
C21 C16 C8 117.7(12) . . ?
C16 C17 C18 122.3(12) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C19 C18 C17 120.7(12) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.2(11) . . ?
C18 C19 S2 122.2(12) . . ?
C20 C19 S2 118.6(11) . . ?
C21 C20 C19 119.8(12) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 119.4(13) . . ?
C20 C21 H21A 120.3 . . ?
C16 C21 H21A 120.3 . . ?
C23 C22 C24 109.8(11) . . ?
C23 C22 C25 112.1(11) . . ?
C24 C22 C25 109.9(12) . . ?
C23 C22 S2 110.3(10) . . ?
C24 C22 S2 111.7(9) . . ?
C25 C22 S2 102.9(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 125.6(13) . . ?
N6 C26 H26A 117.2 . . ?
C27 C26 H26A 117.2 . . ?
C26 C27 C28 115.2(13) . . ?
C26 C27 H27A 122.4 . . ?
C28 C27 H27A 122.4 . . ?
C50 C47 C48 110.0(12) . . ?
C50 C47 C49 109.9(12) . . ?
C48 C47 C49 111.7(12) . . ?
C50 C47 S1 104.4(10) . . ?
C48 C47 S1 109.9(9) . . ?
C49 C47 S1 110.7(10) . . ?
C29 C28 C27 122.1(13) . . ?
C29 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C28 C29 C30 117.4(13) . . ?
C28 C29 H29A 121.3 . . ?
C30 C29 H29A 121.3 . . ?
N6 C30 C29 122.4(12) . . ?
N6 C30 C31 115.2(11) . . ?
C29 C30 C31 122.4(12) . . ?
C32 C31 N5 122.2(13) . . ?
C32 C31 C30 125.3(11) . . ?
N5 C31 C30 112.5(11) . . ?
C31 C32 C33 121.1(11) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.234
####################################################################### 
# 
# 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_060527f
_database_code_depnum_ccdc_archive 'CCDC 890205'
_audit_update_record             
;
2012-07-03 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
#TrackingRef 'L1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H29 N3 S'
_chemical_formula_sum            'C33 H29 N3 S'
_chemical_formula_weight         499.65

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   38.020(17)
_cell_length_b                   12.719(6)
_cell_length_c                   11.416(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.376(7)
_cell_angle_gamma                90.00
_cell_volume                     5486(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1823
_cell_measurement_theta_min      2.406
_cell_measurement_theta_max      18.417

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26538
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1665
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9486
_reflns_number_gt                2814
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0004P)²+0.0000P] 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_number_reflns         9486
_refine_ls_number_parameters     696
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.2785
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.973
_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
N1 N 0.05407(10) 0.4292(3) 0.9427(3) 0.0645(10) Uani 1 1 d . . .
N2 N 0.10945(12) 0.6531(4) 0.9999(4) 0.0962(14) Uani 1 1 d . . .
N3 N 0.01285(11) 0.2011(4) 0.8041(3) 0.0910(14) Uani 1 1 d . . .
N4 N 0.30493(13) 0.5160(4) 1.3355(3) 0.0805(13) Uani 1 1 d . . .
N5 N 0.37329(14) 0.3226(4) 1.3200(4) 0.1058(15) Uani 1 1 d . . .
N6 N 0.23855(15) 0.7102(4) 1.2517(4) 0.1073(16) Uani 1 1 d . . .
S1 S 0.22464(3) 0.42630(12) -0.22297(11) 0.1140(5) Uani 1 1 d . A .
S2 S 0.45426(4) 0.57939(15) 0.14420(13) 0.1582(7) Uani 1 1 d . B .
C1 C 0.20159(13) 0.4169(4) -0.0975(4) 0.0695(14) Uani 1 1 d . . .
C2 C 0.17394(14) 0.3491(4) -0.0925(4) 0.0758(15) Uani 1 1 d . . .
H2 H 0.1672 0.3052 -0.1562 0.091 Uiso 1 1 calc R . .
C3 C 0.15589(11) 0.3449(3) 0.0062(5) 0.0760(14) Uani 1 1 d . . .
H3 H 0.1375 0.2969 0.0086 0.091 Uiso 1 1 calc R . .
C4 C 0.16455(13) 0.4100(4) 0.1003(4) 0.0666(13) Uani 1 1 d . . .
C5 C 0.19162(14) 0.4815(4) 0.0936(4) 0.0825(15) Uani 1 1 d . . .
H5 H 0.1976 0.5285 0.1550 0.099 Uiso 1 1 calc R . .
C6 C 0.20988(11) 0.4831(4) -0.0051(5) 0.0826(15) Uani 1 1 d . . .
H6 H 0.2283 0.5307 -0.0081 0.099 Uiso 1 1 calc R . .
C7 C 0.14512(11) 0.4018(3) 0.2057(4) 0.0720(14) Uani 1 1 d . . .
H7 H 0.1242 0.3630 0.1980 0.086 Uiso 1 1 calc R . .
C8 C 0.15468(11) 0.4438(3) 0.3072(4) 0.0733(14) Uani 1 1 d . . .
H8 H 0.1757 0.4818 0.3140 0.088 Uiso 1 1 calc R . .
C9 C 0.13618(14) 0.4385(3) 0.4128(4) 0.0648(13) Uani 1 1 d . . .
C10 C 0.10161(13) 0.4004(3) 0.4147(4) 0.0709(13) Uani 1 1 d . . .
H10 H 0.0890 0.3774 0.3450 0.085 Uiso 1 1 calc R . .
C11 C 0.08584(11) 0.3965(3) 0.5189(4) 0.0678(13) Uani 1 1 d . . .
H11 H 0.0630 0.3701 0.5180 0.081 Uiso 1 1 calc R . .
C12 C 0.10365(13) 0.4311(3) 0.6235(4) 0.0542(11) Uani 1 1 d . . .
C13 C 0.13762(13) 0.4680(3) 0.6207(4) 0.0758(14) Uani 1 1 d . . .
H13 H 0.1502 0.4920 0.6902 0.091 Uiso 1 1 calc R . .
C14 C 0.15346(12) 0.4705(3) 0.5190(5) 0.0814(15) Uani 1 1 d . . .
H14 H 0.1766 0.4946 0.5217 0.098 Uiso 1 1 calc R . .
C15 C 0.11850(15) 0.7218(5) 1.0851(6) 0.127(2) Uani 1 1 d . . .
H15 H 0.1334 0.7768 1.0699 0.152 Uiso 1 1 calc R . .
C16 C 0.10709(19) 0.7160(5) 1.1944(6) 0.128(3) Uani 1 1 d . . .
H16 H 0.1149 0.7643 1.2527 0.153 Uiso 1 1 calc R . .
C17 C 0.08435(16) 0.6388(5) 1.2158(5) 0.106(2) Uani 1 1 d . . .
H17 H 0.0756 0.6335 1.2885 0.128 Uiso 1 1 calc R . .
C18 C 0.07452(11) 0.5688(4) 1.1279(5) 0.0818(15) Uani 1 1 d . . .
H18 H 0.0587 0.5152 1.1406 0.098 Uiso 1 1 calc R . .
C19 C 0.08763(13) 0.5764(4) 1.0206(4) 0.0678(13) Uani 1 1 d . . .
C20 C 0.07884(12) 0.5001(4) 0.9242(4) 0.0601(13) Uani 1 1 d . . .
C21 C 0.09503(10) 0.5026(3) 0.8222(4) 0.0601(12) Uani 1 1 d . . .
H21 H 0.1118 0.5542 0.8123 0.072 Uiso 1 1 calc R . .
C22 C 0.08659(10) 0.4293(4) 0.7347(4) 0.0541(12) Uani 1 1 d . . .
C23 C 0.06091(11) 0.3542(3) 0.7540(4) 0.0601(12) Uani 1 1 d . . .
H23 H 0.0542 0.3031 0.6976 0.072 Uiso 1 1 calc R . .
C24 C 0.04551(11) 0.3576(4) 0.8597(4) 0.0587(12) Uani 1 1 d . . .
C25 C 0.01916(12) 0.2764(4) 0.8831(5) 0.0664(14) Uani 1 1 d . . .
C26 C 0.00305(12) 0.2812(4) 0.9852(4) 0.0819(15) Uani 1 1 d . . .
H26 H 0.0079 0.3364 1.0379 0.098 Uiso 1 1 calc R . .
C27 C -0.02018(14) 0.2037(6) 1.0081(5) 0.116(2) Uani 1 1 d . . .
H27 H -0.0308 0.2043 1.0776 0.139 Uiso 1 1 calc R . .
C28 C -0.02733(14) 0.1263(5) 0.9283(6) 0.118(2) Uani 1 1 d . . .
H28 H -0.0433 0.0732 0.9405 0.142 Uiso 1 1 calc R . .
C29 C -0.01041(16) 0.1285(5) 0.8293(5) 0.116(2) Uani 1 1 d . . .
H29 H -0.0155 0.0748 0.7748 0.139 Uiso 1 1 calc R . .
C30 C 0.25756(13) 0.3181(5) -0.2030(5) 0.0952(16) Uani 1 1 d U . .
C31 C 0.2428(5) 0.2074(16) -0.167(3) 0.118(6) Uani 0.52(3) 1 d PU A 1
H31A H 0.2207 0.1938 -0.2137 0.177 Uiso 0.52(3) 1 calc PR A 1
H31B H 0.2394 0.2079 -0.0854 0.177 Uiso 0.52(3) 1 calc PR A 1
H31C H 0.2595 0.1535 -0.1817 0.177 Uiso 0.52(3) 1 calc PR A 1
C31' C 0.2402(5) 0.2259(16) -0.249(3) 0.129(7) Uani 0.48(3) 1 d PU A 2
H31D H 0.2313 0.1876 -0.1861 0.194 Uiso 0.48(3) 1 calc PR A 2
H31E H 0.2567 0.1828 -0.2850 0.194 Uiso 0.48(3) 1 calc PR A 2
H31F H 0.2210 0.2449 -0.3066 0.194 Uiso 0.48(3) 1 calc PR A 2
C32 C 0.27970(14) 0.3375(5) -0.3040(4) 0.178(3) Uani 1 1 d U A .
H32A H 0.2870 0.2714 -0.3338 0.268 Uiso 1 1 calc R . .
H32B H 0.3002 0.3782 -0.2761 0.268 Uiso 1 1 calc R . .
H32C H 0.2659 0.3752 -0.3657 0.268 Uiso 1 1 calc R . .
C33 C 0.28100(12) 0.3368(4) -0.0929(4) 0.140(2) Uani 1 1 d U A .
H33A H 0.2670 0.3431 -0.0283 0.211 Uiso 1 1 calc R . .
H33B H 0.2941 0.4004 -0.1001 0.211 Uiso 1 1 calc R . .
H33C H 0.2971 0.2789 -0.0788 0.211 Uiso 1 1 calc R . .
C34 C 0.43660(16) 0.5809(5) 0.2794(5) 0.0978(18) Uani 1 1 d . . .
C35 C 0.40936(15) 0.6450(4) 0.2979(5) 0.0950(17) Uani 1 1 d . . .
H35 H 0.4000 0.6900 0.2382 0.114 Uiso 1 1 calc R . .
C36 C 0.39522(12) 0.6443(4) 0.4054(5) 0.0893(16) Uani 1 1 d . . .
H36 H 0.3766 0.6893 0.4168 0.107 Uiso 1 1 calc R . .
C37 C 0.40838(15) 0.5784(4) 0.4949(5) 0.0799(15) Uani 1 1 d . . .
C38 C 0.43581(15) 0.5125(4) 0.4727(5) 0.1089(19) Uani 1 1 d . . .
H38 H 0.4452 0.4664 0.5314 0.131 Uiso 1 1 calc R . .
C39 C 0.44963(14) 0.5132(4) 0.3664(6) 0.116(2) Uani 1 1 d . . .
H39 H 0.4679 0.4674 0.3537 0.140 Uiso 1 1 calc R . .
C40 C 0.39411(13) 0.5754(3) 0.6098(4) 0.0847(15) Uani 1 1 d . . .
H40 H 0.4071 0.5350 0.6671 0.102 Uiso 1 1 calc R . .
C41 C 0.36572(13) 0.6212(3) 0.6445(4) 0.0819(15) Uani 1 1 d . . .
H41 H 0.3520 0.6631 0.5905 0.098 Uiso 1 1 calc R . .
C42 C 0.35464(15) 0.6097(3) 0.7632(4) 0.0733(14) Uani 1 1 d . . .
C43 C 0.32108(13) 0.6341(3) 0.7884(4) 0.0763(14) Uani 1 1 d . . .
H43 H 0.3049 0.6615 0.7292 0.092 Uiso 1 1 calc R . .
C44 C 0.31074(12) 0.6189(3) 0.9002(5) 0.0735(14) Uani 1 1 d . . .
H44 H 0.2879 0.6372 0.9138 0.088 Uiso 1 1 calc R . .
C45 C 0.33303(13) 0.5780(3) 0.9906(4) 0.0655(13) Uani 1 1 d . . .
C46 C 0.36729(14) 0.5595(3) 0.9664(4) 0.0910(16) Uani 1 1 d . . .
H46 H 0.3839 0.5366 1.0270 0.109 Uiso 1 1 calc R . .
C47 C 0.37776(12) 0.5738(4) 0.8560(5) 0.0965(16) Uani 1 1 d . . .
H47 H 0.4010 0.5589 0.8437 0.116 Uiso 1 1 calc R . .
C48 C 0.39163(16) 0.2529(5) 1.3892(6) 0.123(2) Uani 1 1 d . . .
H48 H 0.4075 0.2097 1.3557 0.148 Uiso 1 1 calc R . .
C49 C 0.38844(18) 0.2412(5) 1.5071(7) 0.124(2) Uani 1 1 d . . .
H49 H 0.4018 0.1912 1.5517 0.149 Uiso 1 1 calc R . .
C50 C 0.36574(19) 0.3028(6) 1.5567(5) 0.113(2) Uani 1 1 d . . .
H50 H 0.3632 0.2970 1.6365 0.136 Uiso 1 1 calc R . .
C51 C 0.34620(13) 0.3752(4) 1.4869(6) 0.1022(18) Uani 1 1 d . . .
H51 H 0.3300 0.4179 1.5195 0.123 Uiso 1 1 calc R . .
C52 C 0.35058(15) 0.3847(5) 1.3690(5) 0.0797(16) Uani 1 1 d . . .
C53 C 0.33076(15) 0.4646(4) 1.2903(5) 0.0741(15) Uani 1 1 d . . .
C54 C 0.33959(11) 0.4815(4) 1.1788(4) 0.0762(14) Uani 1 1 d . . .
H54 H 0.3572 0.4412 1.1502 0.091 Uiso 1 1 calc R . .
C55 C 0.32223(14) 0.5591(4) 1.1081(4) 0.0701(14) Uani 1 1 d . . .
C56 C 0.29516(12) 0.6096(3) 1.1543(4) 0.0740(14) Uani 1 1 d . . .
H56 H 0.2819 0.6591 1.1088 0.089 Uiso 1 1 calc R . .
C57 C 0.28719(15) 0.5887(4) 1.2663(5) 0.0770(15) Uani 1 1 d . . .
C58 C 0.25756(15) 0.6415(5) 1.3188(6) 0.0855(17) Uani 1 1 d . . .
C59 C 0.25201(15) 0.6210(4) 1.4337(6) 0.115(2) Uani 1 1 d U . .
H59 H 0.2660 0.5726 1.4784 0.139 Uiso 1 1 calc R . .
C60 C 0.2256(2) 0.6731(6) 1.4804(6) 0.135(2) Uani 1 1 d U . .
H60 H 0.2214 0.6609 1.5580 0.163 Uiso 1 1 calc R . .
C61 C 0.20581(18) 0.7421(5) 1.4134(7) 0.130(2) Uani 1 1 d U . .
H61 H 0.1875 0.7782 1.4435 0.156 Uiso 1 1 calc R . .
C62 C 0.21288(16) 0.7585(4) 1.2998(6) 0.128(2) Uani 1 1 d U . .
H62 H 0.1989 0.8062 1.2539 0.154 Uiso 1 1 calc R . .
C63 C 0.49333(18) 0.6720(7) 0.1619(7) 0.151(3) Uani 1 1 d U . .
C64 C 0.48021(18) 0.7754(6) 0.2011(7) 0.215(3) Uani 1 1 d U B .
H64A H 0.5000 0.8206 0.2241 0.322 Uiso 1 1 calc R . .
H64B H 0.4669 0.7648 0.2669 0.322 Uiso 1 1 calc R . .
H64C H 0.4653 0.8072 0.1374 0.322 Uiso 1 1 calc R . .
C65 C 0.5249(8) 0.582(3) 0.201(4) 0.172(9) Uani 0.28(2) 1 d PU B 1
H65A H 0.5475 0.6161 0.2146 0.257 Uiso 0.28(2) 1 calc PR B 1
H65B H 0.5254 0.5311 0.1391 0.257 Uiso 0.28(2) 1 calc PR B 1
H65C H 0.5199 0.5471 0.2719 0.257 Uiso 0.28(2) 1 calc PR B 1
C66 C 0.4974(10) 0.735(3) 0.049(3) 0.157(9) Uani 0.28(2) 1 d PU B 1
H66A H 0.4899 0.6926 -0.0185 0.236 Uiso 0.28(2) 1 calc PR B 1
H66B H 0.5217 0.7544 0.0481 0.236 Uiso 0.28(2) 1 calc PR B 1
H66C H 0.4831 0.7972 0.0479 0.236 Uiso 0.28(2) 1 calc PR B 1
C65' C 0.5199(3) 0.6472(15) 0.2622(11) 0.154(5) Uani 0.72(2) 1 d PU B 2
H65D H 0.5405 0.6901 0.2582 0.230 Uiso 0.72(2) 1 calc PR B 2
H65E H 0.5264 0.5744 0.2591 0.230 Uiso 0.72(2) 1 calc PR B 2
H65F H 0.5101 0.6610 0.3347 0.230 Uiso 0.72(2) 1 calc PR B 2
C66' C 0.5067(3) 0.6644(18) 0.0392(11) 0.174(6) Uani 0.72(2) 1 d PU B 2
H66D H 0.4868 0.6576 -0.0201 0.261 Uiso 0.72(2) 1 calc PR B 2
H66E H 0.5218 0.6040 0.0368 0.261 Uiso 0.72(2) 1 calc PR B 2
H66F H 0.5197 0.7267 0.0246 0.261 Uiso 0.72(2) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C24 1.328(4) . ?
N1 C20 1.338(4) . ?
N2 C19 1.318(5) . ?
N2 C15 1.325(5) . ?
N3 C25 1.319(5) . ?
N3 C29 1.332(5) . ?
N4 C53 1.330(5) . ?
N4 C57 1.347(5) . ?
N5 C48 1.331(6) . ?
N5 C52 1.338(5) . ?
N6 C58 1.323(5) . ?
N6 C62 1.323(6) . ?
S1 C1 1.764(5) . ?
S1 C30 1.857(5) . ?
S2 C34 1.751(5) . ?
S2 C63 1.889(7) . ?
C1 C6 1.358(5) . ?
C1 C2 1.366(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 C7 1.484(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.291(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.463(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.374(5) . ?
C9 C10 1.403(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(5) . ?
C12 C22 1.489(5) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.477(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(5) . ?
C23 C24 1.399(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.483(5) . ?
C25 C26 1.377(5) . ?
C26 C27 1.368(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.347(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31' 1.417(19) . ?
C30 C33 1.477(5) . ?
C30 C32 1.521(6) . ?
C30 C31 1.58(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.353(6) . ?
C34 C39 1.365(6) . ?
C35 C36 1.394(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(5) . ?
C37 C40 1.474(5) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.325(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.470(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(5) . ?
C42 C47 1.377(5) . ?
C43 C44 1.390(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(5) . ?
C45 C55 1.465(5) . ?
C46 C47 1.375(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.373(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.338(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.503(6) . ?
C53 C54 1.369(5) . ?
C54 C55 1.394(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(5) . ?
C56 C57 1.372(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.493(6) . ?
C58 C59 1.376(6) . ?
C59 C60 1.359(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.340(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.369(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C65' 1.475(10) . ?
C63 C64 1.493(8) . ?
C63 C66 1.54(3) . ?
C63 C66' 1.545(13) . ?
C63 C65 1.68(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65' H65D 0.9600 . ?
C65' H65E 0.9600 . ?
C65' H65F 0.9600 . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 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
C24 N1 C20 118.1(4) . . ?
C19 N2 C15 118.3(5) . . ?
C25 N3 C29 115.5(5) . . ?
C53 N4 C57 116.9(5) . . ?
C48 N5 C52 117.7(6) . . ?
C58 N6 C62 116.5(6) . . ?
C1 S1 C30 103.8(2) . . ?
C34 S2 C63 105.8(3) . . ?
C6 C1 C2 118.2(5) . . ?
C6 C1 S1 119.7(5) . . ?
C2 C1 S1 122.0(5) . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C7 119.8(5) . . ?
C5 C4 C7 122.2(5) . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C4 125.6(5) . . ?
C8 C7 H7 117.2 . . ?
C4 C7 H7 117.2 . . ?
C7 C8 C9 127.4(5) . . ?
C7 C8 H8 116.3 . . ?
C9 C8 H8 116.3 . . ?
C14 C9 C10 116.5(4) . . ?
C14 C9 C8 119.1(5) . . ?
C10 C9 C8 124.4(5) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 C22 121.0(5) . . ?
C13 C12 C22 121.5(4) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
N2 C15 C16 123.5(6) . . ?
N2 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C17 C16 C15 118.6(7) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 118.1(6) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N2 C19 C18 120.6(5) . . ?
N2 C19 C20 116.6(5) . . ?
C18 C19 C20 122.8(6) . . ?
N1 C20 C21 122.5(4) . . ?
N1 C20 C19 115.5(5) . . ?
C21 C20 C19 122.0(5) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 117.3(4) . . ?
C21 C22 C12 121.3(5) . . ?
C23 C22 C12 121.5(5) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N1 C24 C23 122.9(4) . . ?
N1 C24 C25 117.8(5) . . ?
C23 C24 C25 119.3(5) . . ?
N3 C25 C26 123.1(5) . . ?
N3 C25 C24 117.3(5) . . ?
C26 C25 C24 119.6(6) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 117.9(6) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
N3 C29 C28 125.5(6) . . ?
N3 C29 H29 117.3 . . ?
C28 C29 H29 117.3 . . ?
C31' C30 C33 131.3(15) . . ?
C31' C30 C32 97.3(15) . . ?
C33 C30 C32 106.6(5) . . ?
C31' C30 C31 36.5(9) . . ?
C33 C30 C31 97.0(12) . . ?
C32 C30 C31 125.4(9) . . ?
C31' C30 S1 106.8(9) . . ?
C33 C30 S1 108.7(4) . . ?
C32 C30 S1 102.1(4) . . ?
C31 C30 S1 115.9(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31' H31D 109.5 . . ?
C30 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.3(6) . . ?
C35 C34 S2 121.3(6) . . ?
C39 C34 S2 119.4(6) . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 117.0(5) . . ?
C36 C37 C40 122.5(6) . . ?
C38 C37 C40 120.4(6) . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C34 C39 C38 120.2(6) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C37 130.3(5) . . ?
C41 C40 H40 114.8 . . ?
C37 C40 H40 114.8 . . ?
C40 C41 C42 123.9(5) . . ?
C40 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C43 C42 C47 116.2(5) . . ?
C43 C42 C41 122.6(5) . . ?
C47 C42 C41 121.2(5) . . ?
C42 C43 C44 121.7(5) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 115.7(5) . . ?
C44 C45 C55 122.8(5) . . ?
C46 C45 C55 121.4(5) . . ?
C47 C46 C45 122.4(5) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C42 121.6(5) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
N5 C48 C49 123.8(7) . . ?
N5 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C50 C49 C48 118.9(7) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 118.5(7) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
N5 C52 C51 120.6(6) . . ?
N5 C52 C53 117.0(6) . . ?
C51 C52 C53 122.4(6) . . ?
N4 C53 C54 123.5(5) . . ?
N4 C53 C52 116.3(6) . . ?
C54 C53 C52 120.2(6) . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 115.9(5) . . ?
C56 C55 C45 125.1(5) . . ?
C54 C55 C45 118.9(5) . . ?
C55 C56 C57 121.5(5) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
N4 C57 C56 122.1(5) . . ?
N4 C57 C58 115.1(6) . . ?
C56 C57 C58 122.8(6) . . ?
N6 C58 C59 123.0(6) . . ?
N6 C58 C57 116.9(6) . . ?
C59 C58 C57 120.0(7) . . ?
C60 C59 C58 118.7(7) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C61 C60 C59 119.1(8) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 118.9(8) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
N6 C62 C61 123.6(7) . . ?
N6 C62 H62 118.2 . . ?
C61 C62 H62 118.2 . . ?
C65' C63 C64 100.3(11) . . ?
C65' C63 C66 129.6(15) . . ?
C64 C63 C66 81.9(18) . . ?
C65' C63 C66' 115.2(8) . . ?
C64 C63 C66' 118.8(11) . . ?
C66 C63 C66' 36.9(13) . . ?
C65' C63 C65 40.7(13) . . ?
C64 C63 C65 140.5(19) . . ?
C66 C63 C65 116.2(16) . . ?
C66' C63 C65 84.4(13) . . ?
C65' C63 S2 114.4(7) . . ?
C64 C63 S2 107.2(5) . . ?
C66 C63 S2 112.8(14) . . ?
C66' C63 S2 101.4(7) . . ?
C65 C63 S2 97.7(12) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C65' H65D 109.5 . . ?
C63 C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C63 C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C63 C66' H66D 109.5 . . ?
C63 C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C63 C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.030
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 890206'
_audit_update_record             
;
2012-07-03 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
#TrackingRef 'L2.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 N3 S'
_chemical_formula_sum            'C25 H23 N3 S'
_chemical_formula_weight         397.52

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'
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                   8.2244(16)
_cell_length_b                   10.228(2)
_cell_length_c                   14.193(3)
_cell_angle_alpha                70.91(3)
_cell_angle_beta                 81.49(3)
_cell_angle_gamma                72.81(3)
_cell_volume                     1076.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.53
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9269
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.06
_reflns_number_total             4228
_reflns_number_gt                3107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1172P)²+0.0148P] 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_number_reflns         4228
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3324(2) 0.58826(19) 0.98995(14) 0.0522(4) Uani 1 1 d . . .
C2 C -0.4317(3) 0.5940(2) 1.07676(17) 0.0667(5) Uani 1 1 d . . .
H2 H -0.4144 0.5151 1.1337 0.080 Uiso 1 1 calc R . .
C3 C -0.5562(3) 0.7175(3) 1.0781(2) 0.0842(7) Uani 1 1 d . . .
H3 H -0.6237 0.7238 1.1360 0.101 Uiso 1 1 calc R . .
C4 C -0.5786(4) 0.8303(3) 0.9933(3) 0.0978(9) Uani 1 1 d . . .
H4 H -0.6614 0.9154 0.9922 0.117 Uiso 1 1 calc R . .
C5 C -0.4767(3) 0.8167(2) 0.9089(2) 0.0923(8) Uani 1 1 d . . .
H5 H -0.4939 0.8943 0.8511 0.111 Uiso 1 1 calc R . .
C6 C -0.1910(2) 0.45918(18) 0.98584(13) 0.0487(4) Uani 1 1 d . . .
C7 C -0.1000(2) 0.44990(18) 0.89676(13) 0.0501(4) Uani 1 1 d . . .
H7 H -0.1260 0.5252 0.8383 0.060 Uiso 1 1 calc R . .
C8 C 0.0304(2) 0.32757(18) 0.89531(13) 0.0477(4) Uani 1 1 d . . .
C9 C 0.0644(2) 0.21989(18) 0.98565(13) 0.0525(4) Uani 1 1 d . . .
H9 H 0.1500 0.1359 0.9881 0.063 Uiso 1 1 calc R . .
C10 C -0.0300(2) 0.23847(17) 1.07212(13) 0.0491(4) Uani 1 1 d . . .
C11 C 0.0113(2) 0.13040(18) 1.17144(13) 0.0519(4) Uani 1 1 d . . .
C12 C -0.0837(3) 0.1487(2) 1.25764(15) 0.0642(5) Uani 1 1 d . . .
H12 H -0.1776 0.2274 1.2542 0.077 Uiso 1 1 calc R . .
C13 C -0.0380(3) 0.0494(2) 1.34816(16) 0.0736(6) Uani 1 1 d . . .
H13 H -0.1005 0.0604 1.4066 0.088 Uiso 1 1 calc R . .
C14 C 0.0999(3) -0.0653(2) 1.35155(16) 0.0769(6) Uani 1 1 d . . .
H14 H 0.1335 -0.1341 1.4118 0.092 Uiso 1 1 calc R . .
C15 C 0.1873(3) -0.0758(2) 1.26326(17) 0.0835(7) Uani 1 1 d . . .
H15 H 0.2821 -0.1536 1.2658 0.100 Uiso 1 1 calc R . .
C16 C 0.1350(2) 0.31379(18) 0.80256(12) 0.0479(4) Uani 1 1 d . . .
C17 C 0.1814(2) 0.4314(2) 0.73396(14) 0.0555(5) Uani 1 1 d . . .
H17 H 0.1436 0.5203 0.7454 0.067 Uiso 1 1 calc R . .
C18 C 0.2831(2) 0.4180(2) 0.64885(14) 0.0585(5) Uani 1 1 d . . .
H18 H 0.3136 0.4977 0.6043 0.070 Uiso 1 1 calc R . .
C19 C 0.3399(2) 0.2871(2) 0.62931(13) 0.0553(5) Uani 1 1 d . . .
C20 C 0.2931(3) 0.1699(2) 0.69726(14) 0.0623(5) Uani 1 1 d . . .
H20 H 0.3302 0.0812 0.6854 0.075 Uiso 1 1 calc R . .
C21 C 0.1916(3) 0.18298(19) 0.78262(14) 0.0581(5) Uani 1 1 d . . .
H21 H 0.1612 0.1031 0.8271 0.070 Uiso 1 1 calc R . .
C23 C 0.3329(3) 0.3264(2) 0.42001(14) 0.0654(5) Uani 1 1 d . . .
C24 C 0.2492(3) 0.4866(3) 0.3965(2) 0.0930(8) Uani 1 1 d . . .
H24A H 0.1813 0.5179 0.3397 0.139 Uiso 1 1 calc R . .
H24B H 0.3356 0.5373 0.3819 0.139 Uiso 1 1 calc R . .
H24C H 0.1777 0.5055 0.4530 0.139 Uiso 1 1 calc R . .
C25 C 0.4539(4) 0.2969(4) 0.33308(19) 0.1109(10) Uani 1 1 d . . .
H25A H 0.3914 0.3291 0.2740 0.166 Uiso 1 1 calc R . .
H25B H 0.5066 0.1957 0.3481 0.166 Uiso 1 1 calc R . .
H25C H 0.5402 0.3471 0.3221 0.166 Uiso 1 1 calc R . .
C26 C 0.1998(4) 0.2445(3) 0.4452(2) 0.1084(10) Uani 1 1 d . . .
H26A H 0.1301 0.2627 0.5025 0.163 Uiso 1 1 calc R . .
H26B H 0.2545 0.1437 0.4598 0.163 Uiso 1 1 calc R . .
H26C H 0.1299 0.2747 0.3895 0.163 Uiso 1 1 calc R . .
N1 N -0.3543(2) 0.69781(17) 0.90561(14) 0.0710(5) Uani 1 1 d . . .
N2 N 0.1462(2) 0.01742(18) 1.17403(12) 0.0712(5) Uani 1 1 d . . .
N3 N -0.15700(18) 0.35577(15) 1.07282(11) 0.0492(4) Uani 1 1 d . . .
S1 S 0.47737(6) 0.26557(6) 0.52310(4) 0.0705(2) Uani 1 1 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
C1 N1 1.337(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.490(2) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.340(3) . ?
C5 H5 0.9300 . ?
C6 N3 1.340(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.390(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(2) . ?
C8 C16 1.486(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9300 . ?
C10 N3 1.340(2) . ?
C10 C11 1.492(3) . ?
C11 N2 1.339(2) . ?
C11 C12 1.387(3) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(3) . ?
C14 H14 0.9300 . ?
C15 N2 1.332(3) . ?
C15 H15 0.9300 . ?
C16 C21 1.388(2) . ?
C16 C17 1.391(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(3) . ?
C19 S1 1.7789(19) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C26 1.503(3) . ?
C23 C25 1.519(3) . ?
C23 C24 1.521(3) . ?
C23 S1 1.850(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
N1 C1 C2 122.59(17) . . ?
N1 C1 C6 115.96(17) . . ?
C2 C1 C6 121.43(18) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N3 C6 C7 122.89(16) . . ?
N3 C6 C1 115.97(16) . . ?
C7 C6 C1 121.13(16) . . ?
C6 C7 C8 119.71(16) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 117.21(16) . . ?
C7 C8 C16 121.89(15) . . ?
C9 C8 C16 120.84(15) . . ?
C10 C9 C8 119.68(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C10 C9 122.83(16) . . ?
N3 C10 C11 115.91(16) . . ?
C9 C10 C11 121.19(16) . . ?
N2 C11 C12 121.62(18) . . ?
N2 C11 C10 117.25(17) . . ?
C12 C11 C10 121.11(17) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
N2 C15 C14 124.6(2) . . ?
N2 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C21 C16 C17 118.09(16) . . ?
C21 C16 C8 121.07(15) . . ?
C17 C16 C8 120.83(16) . . ?
C18 C17 C16 120.99(17) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.80(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 118.37(17) . . ?
C18 C19 S1 121.65(15) . . ?
C20 C19 S1 119.93(15) . . ?
C21 C20 C19 120.92(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 120.83(17) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C26 C23 C25 112.4(2) . . ?
C26 C23 C24 110.4(2) . . ?
C25 C23 C24 109.7(2) . . ?
C26 C23 S1 111.00(16) . . ?
C25 C23 S1 102.75(16) . . ?
C24 C23 S1 110.40(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C5 116.8(2) . . ?
C15 N2 C11 117.18(18) . . ?
C6 N3 C10 117.65(15) . . ?
C19 S1 C23 104.62(9) . . ?

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
N1 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C2 C3 177.36(19) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
N1 C1 C6 N3 173.00(16) . . . . ?
C2 C1 C6 N3 -5.7(3) . . . . ?
N1 C1 C6 C7 -6.0(3) . . . . ?
C2 C1 C6 C7 175.25(17) . . . . ?
N3 C6 C7 C8 1.5(3) . . . . ?
C1 C6 C7 C8 -179.53(15) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C8 C16 -178.26(15) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C16 C8 C9 C10 176.90(15) . . . . ?
C8 C9 C10 N3 1.4(3) . . . . ?
C8 C9 C10 C11 -175.36(16) . . . . ?
N3 C10 C11 N2 -174.92(15) . . . . ?
C9 C10 C11 N2 2.1(3) . . . . ?
N3 C10 C11 C12 3.4(3) . . . . ?
C9 C10 C11 C12 -179.59(17) . . . . ?
N2 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -177.67(19) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 N2 -0.7(4) . . . . ?
C7 C8 C16 C21 -143.98(18) . . . . ?
C9 C8 C16 C21 38.8(3) . . . . ?
C7 C8 C16 C17 37.1(3) . . . . ?
C9 C8 C16 C17 -140.13(18) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C8 C16 C17 C18 178.09(16) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C19 S1 -177.52(14) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
S1 C19 C20 C21 177.40(15) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
C8 C16 C21 C20 -178.25(17) . . . . ?
C2 C1 N1 C5 1.1(3) . . . . ?
C6 C1 N1 C5 -177.60(19) . . . . ?
C4 C5 N1 C1 -0.2(4) . . . . ?
C14 C15 N2 C11 1.2(4) . . . . ?
C12 C11 N2 C15 -1.1(3) . . . . ?
C10 C11 N2 C15 177.23(19) . . . . ?
C7 C6 N3 C10 -0.6(3) . . . . ?
C1 C6 N3 C10 -179.60(14) . . . . ?
C9 C10 N3 C6 -0.9(3) . . . . ?
C11 C10 N3 C6 176.06(15) . . . . ?
C18 C19 S1 C23 -83.63(18) . . . . ?
C20 C19 S1 C23 99.16(18) . . . . ?
C26 C23 S1 C19 -56.0(2) . . . . ?
C25 C23 S1 C19 -176.37(17) . . . . ?
C24 C23 S1 C19 66.74(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.037


