# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_GG05
_database_code_depnum_ccdc_archive 'CCDC 1445785'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT771_GG05                
;
PROBLEM: Suspect N-H Bond in CIF:   N9     --  H84     ..       1.47 Ang.
RESPONSE: N9 atom assigned to DMF solvent molecule. However, the better results were not obtained.
;
_vrf_CHEMW03_GG05                
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: Empirical formula of molecule is C41H34N4OS2. The three DMF solvent molecules were not added to empirical formula.
;

# Added during the CSD deposition process: Wednesday 6th of January 2016 04:06:47 PM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            C47H48N6O3S2
_chemical_formula_moiety         'C41 H34 N4 O S2'
_chemical_formula_weight         662.87
_chemical_melting_point          551-553

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.270(17)
_cell_length_b                   15.761(18)
_cell_length_c                   19.565(18)
_cell_angle_alpha                64.33(5)
_cell_angle_beta                 68.53(6)
_cell_angle_gamma                71.15(6)
_cell_volume                     3619(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4417
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392.00
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            37794
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             16516
_reflns_number_gt                5225
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1040
_refine_ls_wR_factor_ref         0.3928
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16516
_refine_ls_number_parameters     910
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1665P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.69046(13) 0.14168(16) 0.92189(12) 0.0818(7) Uani 1.0 2 d . . .
S2 S 0.31667(14) -0.07043(17) 0.74015(13) 0.0882(8) Uani 1.0 2 d . . .
S3 S -0.38156(13) 0.48448(16) 0.43241(13) 0.0786(7) Uani 1.0 2 d . . .
S4 S 0.5697(2) 0.38106(17) 0.28014(16) 0.1035(9) Uani 1.0 2 d . . .
O1 O 0.1366(7) 0.3999(6) 0.4182(5) 0.137(3) Uani 1.0 2 d . . .
O2 O 0.3118(18) 0.3840(15) -0.0231(14) 0.377(13) Uani 1.0 2 d . . .
O3 O 1.0464(8) 0.0774(7) 0.1325(6) 0.165(4) Uani 1.0 2 d . . .
N1 N -0.1807(5) 0.4008(5) 0.8054(5) 0.081(2) Uani 1.0 2 d . . .
N2 N -0.4914(4) 0.2096(4) 0.8780(3) 0.0540(13) Uani 1.0 2 d . . .
N3 N 0.1351(4) 0.0926(4) 0.7699(4) 0.0582(14) Uani 1.0 2 d . . .
N4 N 0.1412(4) 0.0427(4) 0.3667(3) 0.0558(14) Uani 1.0 2 d . . .
N5 N -0.1803(4) 0.3479(4) 0.4081(4) 0.0572(14) Uani 1.0 2 d . . .
N6 N 0.4388(4) 0.2435(4) 0.3043(3) 0.0573(14) Uani 1.0 2 d . . .
N7 N 0.1934(6) 0.3672(5) 0.5226(5) 0.087(2) Uani 1.0 2 d . . .
N8 N 0.1812(7) 0.3197(7) 0.0745(6) 0.110(3) Uani 1.0 2 d . . .
N9 N 0.9486(10) 0.2123(9) 0.0948(10) 0.159(5) Uani 1.0 2 d . . .
C1 C -0.2662(5) 0.3637(5) 0.8239(4) 0.0595(17) Uani 1.0 2 d . . .
C2 C -0.3715(5) 0.4093(5) 0.8384(5) 0.0661(19) Uani 1.0 2 d . . .
C3 C -0.4401(5) 0.3556(6) 0.8557(4) 0.0644(19) Uani 1.0 2 d . . .
C4 C -0.4104(5) 0.2619(5) 0.8570(4) 0.0514(15) Uani 1.0 2 d . . .
C5 C -0.3095(4) 0.2167(5) 0.8443(4) 0.0465(14) Uani 1.0 2 d . . .
C6 C -0.2357(5) 0.2694(5) 0.8262(4) 0.0495(15) Uani 1.0 2 d . . .
C7 C -0.1231(5) 0.2459(5) 0.8092(4) 0.0503(15) Uani 1.0 2 d . . .
C8 C -0.0473(5) 0.1672(5) 0.8017(4) 0.0515(15) Uani 1.0 2 d . . .
C9 C 0.0540(4) 0.1725(5) 0.7831(4) 0.0532(16) Uani 1.0 2 d . . .
C10 C 0.0800(6) 0.2533(6) 0.7758(5) 0.073(2) Uani 1.0 2 d . . .
C11 C 0.0095(5) 0.3358(6) 0.7792(5) 0.076(3) Uani 1.0 2 d . . .
C12 C -0.0935(5) 0.3310(5) 0.7960(5) 0.0632(18) Uani 1.0 2 d . . .
C13 C -0.5114(5) 0.2011(5) 0.8165(4) 0.0498(15) Uani 1.0 2 d . . .
C14 C -0.4489(5) 0.2284(5) 0.7404(4) 0.0591(17) Uani 1.0 2 d . . .
C15 C -0.4687(6) 0.2191(6) 0.6798(5) 0.0682(19) Uani 1.0 2 d . . .
C16 C -0.5492(6) 0.1801(6) 0.6932(5) 0.077(3) Uani 1.0 2 d . . .
C17 C -0.6131(6) 0.1529(6) 0.7684(6) 0.078(3) Uani 1.0 2 d . . .
C18 C -0.5968(5) 0.1647(5) 0.8301(4) 0.0567(17) Uani 1.0 2 d . . .
C19 C -0.6148(5) 0.1132(5) 0.9866(4) 0.0563(16) Uani 1.0 2 d . . .
C20 C -0.6481(6) 0.0590(6) 1.0638(5) 0.080(3) Uani 1.0 2 d . . .
C21 C -0.5973(7) 0.0428(6) 1.1177(5) 0.080(3) Uani 1.0 2 d . . .
C22 C -0.5122(6) 0.0822(6) 1.0922(5) 0.075(2) Uani 1.0 2 d . . .
C23 C -0.4767(5) 0.1351(5) 1.0142(4) 0.0598(17) Uani 1.0 2 d . . .
C24 C -0.5260(5) 0.1533(5) 0.9580(4) 0.0527(16) Uani 1.0 2 d . . .
C25 C 0.1578(5) 0.0790(5) 0.6977(4) 0.0503(15) Uani 1.0 2 d . . .
C26 C 0.1065(5) 0.1428(5) 0.6411(4) 0.0616(18) Uani 1.0 2 d . . .
C27 C 0.1322(6) 0.1315(6) 0.5691(4) 0.0635(18) Uani 1.0 2 d . . .
C28 C 0.2076(6) 0.0580(6) 0.5512(4) 0.0667(19) Uani 1.0 2 d . . .
C29 C 0.2573(6) -0.0047(6) 0.6076(5) 0.0662(19) Uani 1.0 2 d . . .
C30 C 0.2363(5) 0.0055(5) 0.6781(4) 0.0559(17) Uani 1.0 2 d . . .
C31 C 0.2433(5) -0.0611(5) 0.8299(4) 0.0628(18) Uani 1.0 2 d . . .
C32 C 0.2681(6) -0.1312(6) 0.8977(5) 0.076(3) Uani 1.0 2 d . . .
C33 C 0.2201(6) -0.1246(7) 0.9717(5) 0.085(3) Uani 1.0 2 d . . .
C34 C 0.1456(6) -0.0441(7) 0.9774(5) 0.086(3) Uani 1.0 2 d . . .
C35 C 0.1176(5) 0.0253(6) 0.9116(5) 0.069(2) Uani 1.0 2 d . . .
C36 C 0.1647(5) 0.0182(5) 0.8378(4) 0.0568(17) Uani 1.0 2 d . . .
C37 C -0.1797(7) 0.5025(7) 0.7877(8) 0.114(4) Uani 1.0 2 d . . .
C38 C -0.1842(12) 0.5158(11) 0.8542(9) 0.185(7) Uani 1.0 2 d . . .
C39 C 0.0532(4) 0.1101(5) 0.3806(4) 0.0508(15) Uani 1.0 2 d . . .
C40 C -0.0498(5) 0.1056(5) 0.3984(5) 0.069(2) Uani 1.0 2 d . . .
C41 C -0.1225(5) 0.1856(5) 0.4067(5) 0.0634(19) Uani 1.0 2 d . . .
C42 C -0.0972(5) 0.2677(5) 0.3992(4) 0.0563(17) Uani 1.0 2 d . . .
C43 C 0.0043(4) 0.2729(5) 0.3823(4) 0.0542(16) Uani 1.0 2 d . . .
C44 C 0.0809(4) 0.1938(4) 0.3700(4) 0.0445(14) Uani 1.0 2 d . . .
C45 C 0.1917(4) 0.1749(5) 0.3500(4) 0.0474(15) Uani 1.0 2 d . . .
C46 C 0.2627(5) 0.2293(5) 0.3350(4) 0.0491(15) Uani 1.0 2 d . . .
C47 C 0.3652(5) 0.1886(5) 0.3182(4) 0.0533(16) Uani 1.0 2 d . . .
C48 C 0.3986(5) 0.0962(5) 0.3143(4) 0.0577(17) Uani 1.0 2 d . . .
C49 C 0.3306(5) 0.0417(5) 0.3288(4) 0.0561(16) Uani 1.0 2 d . . .
C50 C 0.2255(5) 0.0817(5) 0.3473(4) 0.0465(14) Uani 1.0 2 d . . .
C51 C -0.2110(5) 0.3643(5) 0.4796(4) 0.0566(17) Uani 1.0 2 d . . .
C52 C -0.1541(6) 0.3189(6) 0.5357(5) 0.071(2) Uani 1.0 2 d . . .
C53 C -0.1853(7) 0.3363(6) 0.6028(5) 0.082(3) Uani 1.0 2 d . . .
C54 C -0.2750(7) 0.4020(6) 0.6203(5) 0.080(3) Uani 1.0 2 d . . .
C55 C -0.3311(6) 0.4475(6) 0.5650(5) 0.074(2) Uani 1.0 2 d . . .
C56 C -0.3032(5) 0.4301(6) 0.4984(5) 0.0675(19) Uani 1.0 2 d . . .
C57 C -0.2876(5) 0.4970(5) 0.3431(5) 0.0637(18) Uani 1.0 2 d . . .
C58 C -0.3039(7) 0.5708(6) 0.2745(6) 0.083(3) Uani 1.0 2 d . . .
C59 C -0.2386(8) 0.5763(6) 0.2019(6) 0.098(3) Uani 1.0 2 d . . .
C60 C -0.1508(7) 0.5037(7) 0.1961(5) 0.086(3) Uani 1.0 2 d . . .
C61 C -0.1310(6) 0.4300(5) 0.2642(5) 0.071(2) Uani 1.0 2 d . . .
C62 C -0.1974(5) 0.4240(5) 0.3373(4) 0.0566(17) Uani 1.0 2 d . . .
C63 C 0.4808(5) 0.2209(5) 0.3664(4) 0.0537(16) Uani 1.0 2 d . . .
C64 C 0.4548(5) 0.1465(5) 0.4388(5) 0.0634(18) Uani 1.0 2 d . . .
C65 C 0.4966(6) 0.1234(6) 0.4991(5) 0.073(2) Uani 1.0 2 d . . .
C66 C 0.5621(6) 0.1765(7) 0.4898(5) 0.076(3) Uani 1.0 2 d . . .
C67 C 0.5857(6) 0.2516(7) 0.4243(6) 0.077(3) Uani 1.0 2 d . . .
C68 C 0.5458(5) 0.2755(5) 0.3607(5) 0.0668(19) Uani 1.0 2 d . . .
C69 C 0.5506(5) 0.3574(5) 0.2073(5) 0.068(2) Uani 1.0 2 d . . .
C70 C 0.5952(6) 0.4073(6) 0.1306(6) 0.088(3) Uani 1.0 2 d . . .
C71 C 0.5755(7) 0.4003(7) 0.0681(6) 0.101(4) Uani 1.0 2 d . . .
C72 C 0.5095(7) 0.3421(7) 0.0851(6) 0.089(3) Uani 1.0 2 d . . .
C73 C 0.4661(6) 0.2907(6) 0.1622(5) 0.074(2) Uani 1.0 2 d . . .
C74 C 0.4848(5) 0.2960(5) 0.2251(4) 0.0566(17) Uani 1.0 2 d . . .
C75 C 0.1446(6) -0.0542(5) 0.3712(5) 0.0647(19) Uani 1.0 2 d . . .
C76 C 0.1514(8) -0.0565(7) 0.2935(6) 0.100(3) Uani 1.0 2 d . . .
C77 C 0.2739(8) 0.3158(8) 0.5629(7) 0.129(4) Uani 1.0 2 d . . .
C78 C 0.1010(9) 0.4180(8) 0.5598(7) 0.123(4) Uani 1.0 2 d . . .
C79 C 0.2029(11) 0.3648(9) 0.4556(9) 0.133(4) Uani 1.0 2 d . . .
C80 C 0.1680(10) 0.2378(9) 0.1497(7) 0.135(4) Uani 1.0 2 d . . .
C81 C 0.0879(11) 0.4069(15) 0.0483(12) 0.239(10) Uani 1.0 2 d . . .
C82 C 0.2771(14) 0.3292(14) 0.0330(11) 0.184(8) Uani 1.0 2 d . . .
C83 C 0.956(4) 0.268(3) 0.0116(19) 0.51(4) Uani 1.0 2 d . . .
C84 C 0.9917(19) 0.1430(13) 0.118(3) 0.42(3) Uani 1.0 2 d . . .
C85 C 0.8729(16) 0.257(3) 0.143(3) 0.46(4) Uani 1.0 2 d . . .
H2 H -0.3921 0.4726 0.8361 0.0793 Uiso 1.0 2 calc R . .
H3 H -0.5098 0.3824 0.8671 0.0773 Uiso 1.0 2 calc R . .
H5 H -0.2906 0.1530 0.8476 0.0558 Uiso 1.0 2 calc R . .
H8 H -0.0644 0.1111 0.8091 0.0618 Uiso 1.0 2 calc R . .
H10 H 0.1487 0.2520 0.7683 0.0874 Uiso 1.0 2 calc R . .
H11 H 0.0287 0.3913 0.7708 0.0916 Uiso 1.0 2 calc R . .
H14 H -0.3922 0.2536 0.7296 0.0709 Uiso 1.0 2 calc R . .
H15 H -0.4263 0.2399 0.6291 0.0818 Uiso 1.0 2 calc R . .
H16 H -0.5607 0.1722 0.6527 0.0923 Uiso 1.0 2 calc R . .
H17 H -0.6683 0.1261 0.7785 0.0941 Uiso 1.0 2 calc R . .
H20 H -0.7057 0.0326 1.0805 0.0959 Uiso 1.0 2 calc R . .
H21 H -0.6203 0.0059 1.1704 0.0956 Uiso 1.0 2 calc R . .
H22 H -0.4782 0.0728 1.1281 0.0896 Uiso 1.0 2 calc R . .
H23 H -0.4179 0.1597 0.9983 0.0717 Uiso 1.0 2 calc R . .
H26 H 0.0548 0.1932 0.6511 0.0739 Uiso 1.0 2 calc R . .
H27 H 0.0971 0.1753 0.5318 0.0761 Uiso 1.0 2 calc R . .
H28 H 0.2241 0.0512 0.5030 0.0800 Uiso 1.0 2 calc R . .
H29 H 0.3071 -0.0562 0.5977 0.0795 Uiso 1.0 2 calc R . .
H32 H 0.3188 -0.1848 0.8935 0.0911 Uiso 1.0 2 calc R . .
H33 H 0.2377 -0.1731 1.0162 0.1018 Uiso 1.0 2 calc R . .
H34 H 0.1144 -0.0370 1.0260 0.1028 Uiso 1.0 2 calc R . .
H35 H 0.0661 0.0781 0.9166 0.0829 Uiso 1.0 2 calc R . .
H37A H -0.1176 0.5199 0.7475 0.1373 Uiso 1.0 2 calc R . .
H37B H -0.2379 0.5442 0.7676 0.1373 Uiso 1.0 2 calc R . .
H38A H -0.1258 0.4756 0.8736 0.2215 Uiso 1.0 2 calc R . .
H38B H -0.2460 0.4993 0.8939 0.2215 Uiso 1.0 2 calc R . .
H38C H -0.1837 0.5818 0.8414 0.2215 Uiso 1.0 2 calc R . .
H40 H -0.0684 0.0509 0.4044 0.0825 Uiso 1.0 2 calc R . .
H41 H -0.1914 0.1844 0.4178 0.0761 Uiso 1.0 2 calc R . .
H43 H 0.0215 0.3269 0.3791 0.0651 Uiso 1.0 2 calc R . .
H46 H 0.2409 0.2910 0.3364 0.0589 Uiso 1.0 2 calc R . .
H48 H 0.4687 0.0713 0.3016 0.0693 Uiso 1.0 2 calc R . .
H49 H 0.3535 -0.0196 0.3264 0.0673 Uiso 1.0 2 calc R . .
H52 H -0.0931 0.2756 0.5261 0.0858 Uiso 1.0 2 calc R . .
H53 H -0.1460 0.3037 0.6388 0.0987 Uiso 1.0 2 calc R . .
H54 H -0.2959 0.4144 0.6666 0.0959 Uiso 1.0 2 calc R . .
H55 H -0.3908 0.4920 0.5746 0.0884 Uiso 1.0 2 calc R . .
H58 H -0.3620 0.6190 0.2778 0.1001 Uiso 1.0 2 calc R . .
H59 H -0.2521 0.6272 0.1571 0.1174 Uiso 1.0 2 calc R . .
H60 H -0.1065 0.5051 0.1472 0.1029 Uiso 1.0 2 calc R . .
H61 H -0.0714 0.3835 0.2604 0.0849 Uiso 1.0 2 calc R . .
H64 H 0.4079 0.1119 0.4460 0.0760 Uiso 1.0 2 calc R . .
H65 H 0.4805 0.0722 0.5457 0.0881 Uiso 1.0 2 calc R . .
H66 H 0.5912 0.1600 0.5304 0.0916 Uiso 1.0 2 calc R . .
H67 H 0.6284 0.2881 0.4206 0.0928 Uiso 1.0 2 calc R . .
H70 H 0.6394 0.4466 0.1197 0.1053 Uiso 1.0 2 calc R . .
H71 H 0.6064 0.4343 0.0162 0.1208 Uiso 1.0 2 calc R . .
H72 H 0.4944 0.3375 0.0446 0.1063 Uiso 1.0 2 calc R . .
H73 H 0.4226 0.2510 0.1727 0.0888 Uiso 1.0 2 calc R . .
H75A H 0.0834 -0.0767 0.4095 0.0776 Uiso 1.0 2 calc R . .
H75B H 0.2036 -0.0978 0.3894 0.0776 Uiso 1.0 2 calc R . .
H76A H 0.2125 -0.0353 0.2556 0.1197 Uiso 1.0 2 calc R . .
H76B H 0.0923 -0.0147 0.2758 0.1197 Uiso 1.0 2 calc R . .
H76C H 0.1536 -0.1208 0.2995 0.1197 Uiso 1.0 2 calc R . .
H77A H 0.3362 0.3389 0.5304 0.1549 Uiso 1.0 2 calc R . .
H77B H 0.2851 0.2484 0.5733 0.1549 Uiso 1.0 2 calc R . .
H77C H 0.2537 0.3261 0.6116 0.1549 Uiso 1.0 2 calc R . .
H78A H 0.0442 0.3907 0.5693 0.1476 Uiso 1.0 2 calc R . .
H78B H 0.0901 0.4843 0.5263 0.1476 Uiso 1.0 2 calc R . .
H78C H 0.1065 0.4132 0.6089 0.1476 Uiso 1.0 2 calc R . .
H79 H 0.2659 0.3334 0.4326 0.1598 Uiso 1.0 2 calc R . .
H80A H 0.1998 0.2424 0.1832 0.1617 Uiso 1.0 2 calc R . .
H80B H 0.1996 0.1789 0.1399 0.1617 Uiso 1.0 2 calc R . .
H80C H 0.0961 0.2388 0.1748 0.1617 Uiso 1.0 2 calc R . .
H81A H 0.0896 0.4181 -0.0044 0.2874 Uiso 1.0 2 calc R . .
H81B H 0.0953 0.4640 0.0505 0.2874 Uiso 1.0 2 calc R . .
H81C H 0.0236 0.3901 0.0833 0.2874 Uiso 1.0 2 calc R . .
H82 H 0.3260 0.2795 0.0555 0.2205 Uiso 1.0 2 calc R . .
H83A H 0.9342 0.2348 -0.0097 0.6102 Uiso 1.0 2 calc R . .
H83B H 1.0256 0.2748 -0.0160 0.6102 Uiso 1.0 2 calc R . .
H83C H 0.9123 0.3299 0.0057 0.6102 Uiso 1.0 2 calc R . .
H84 H 0.9385 0.1214 0.1620 0.5087 Uiso 1.0 2 calc R . .
H85A H 0.9020 0.2639 0.1771 0.5535 Uiso 1.0 2 calc R . .
H85B H 0.8207 0.2191 0.1742 0.5535 Uiso 1.0 2 calc R . .
H85C H 0.8430 0.3193 0.1116 0.5535 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C18 1.771(7) yes . .
S1 C19 1.780(9) yes . .
S2 C30 1.760(7) yes . .
S2 C31 1.727(8) yes . .
S3 C56 1.769(9) yes . .
S3 C57 1.746(7) yes . .
S4 C68 1.752(7) yes . .
S4 C69 1.748(12) yes . .
O1 C79 1.25(2) yes . .
O2 C82 1.12(3) yes . .
O3 C84 1.07(3) yes . .
N1 C1 1.384(11) yes . .
N1 C12 1.384(9) yes . .
N1 C37 1.491(14) yes . .
N2 C4 1.471(10) yes . .
N2 C13 1.399(11) yes . .
N2 C24 1.412(8) yes . .
N3 C9 1.453(8) yes . .
N3 C25 1.423(11) yes . .
N3 C36 1.436(9) yes . .
N4 C39 1.384(8) yes . .
N4 C50 1.381(10) yes . .
N4 C75 1.477(11) yes . .
N5 C42 1.451(8) yes . .
N5 C51 1.416(11) yes . .
N5 C62 1.427(8) yes . .
N6 C47 1.449(11) yes . .
N6 C63 1.408(11) yes . .
N6 C74 1.418(8) yes . .
N7 C77 1.452(15) yes . .
N7 C78 1.424(13) yes . .
N7 C79 1.28(2) yes . .
N8 C80 1.474(13) yes . .
N8 C81 1.622(18) yes . .
N8 C82 1.33(2) yes . .
N9 C83 1.46(4) yes . .
N9 C84 1.06(3) yes . .
N9 C85 1.38(4) yes . .
C1 C2 1.422(9) yes . .
C1 C6 1.392(11) yes . .
C2 C3 1.355(13) yes . .
C3 C4 1.389(11) yes . .
C4 C5 1.367(8) yes . .
C5 C6 1.401(11) yes . .
C6 C7 1.470(9) yes . .
C7 C8 1.380(9) yes . .
C7 C12 1.426(12) yes . .
C8 C9 1.377(10) yes . .
C9 C10 1.374(14) yes . .
C10 C11 1.375(11) yes . .
C11 C12 1.403(11) yes . .
C13 C14 1.385(9) yes . .
C13 C18 1.403(11) yes . .
C14 C15 1.389(14) yes . .
C15 C16 1.365(14) yes . .
C16 C17 1.380(11) yes . .
C17 C18 1.406(16) yes . .
C19 C20 1.362(10) yes . .
C19 C24 1.418(10) yes . .
C20 C21 1.381(15) yes . .
C21 C22 1.371(14) yes . .
C22 C23 1.374(10) yes . .
C23 C24 1.396(12) yes . .
C25 C26 1.389(10) yes . .
C25 C30 1.405(9) yes . .
C26 C27 1.395(12) yes . .
C27 C28 1.376(11) yes . .
C28 C29 1.367(11) yes . .
C29 C30 1.370(13) yes . .
C31 C32 1.387(10) yes . .
C31 C36 1.407(9) yes . .
C32 C33 1.390(13) yes . .
C33 C34 1.384(13) yes . .
C34 C35 1.374(11) yes . .
C35 C36 1.388(12) yes . .
C37 C38 1.38(3) yes . .
C39 C40 1.400(10) yes . .
C39 C44 1.407(11) yes . .
C40 C41 1.378(10) yes . .
C41 C42 1.388(12) yes . .
C42 C43 1.385(10) yes . .
C43 C44 1.411(9) yes . .
C44 C45 1.445(8) yes . .
C45 C46 1.405(11) yes . .
C45 C50 1.408(10) yes . .
C46 C47 1.372(8) yes . .
C47 C48 1.405(11) yes . .
C48 C49 1.374(12) yes . .
C49 C50 1.403(8) yes . .
C51 C52 1.405(12) yes . .
C51 C56 1.426(9) yes . .
C52 C53 1.343(14) yes . .
C53 C54 1.399(11) yes . .
C54 C55 1.385(14) yes . .
C55 C56 1.339(14) yes . .
C57 C58 1.382(11) yes . .
C57 C62 1.430(9) yes . .
C58 C59 1.367(14) yes . .
C59 C60 1.404(12) yes . .
C60 C61 1.389(11) yes . .
C61 C62 1.379(10) yes . .
C63 C64 1.406(9) yes . .
C63 C68 1.403(13) yes . .
C64 C65 1.373(14) yes . .
C65 C66 1.362(16) yes . .
C66 C67 1.337(11) yes . .
C67 C68 1.411(15) yes . .
C69 C70 1.370(11) yes . .
C69 C74 1.413(12) yes . .
C70 C71 1.406(19) yes . .
C71 C72 1.381(16) yes . .
C72 C73 1.378(11) yes . .
C73 C74 1.392(15) yes . .
C75 C76 1.503(15) yes . .
N9 H84 1.471 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C38 H38A 0.960 no . .
C38 H38B 0.960 no . .
C38 H38C 0.960 no . .
C40 H40 0.930 no . .
C41 H41 0.930 no . .
C43 H43 0.930 no . .
C46 H46 0.930 no . .
C48 H48 0.930 no . .
C49 H49 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .
C55 H55 0.930 no . .
C58 H58 0.930 no . .
C59 H59 0.930 no . .
C60 H60 0.930 no . .
C61 H61 0.930 no . .
C64 H64 0.930 no . .
C65 H65 0.930 no . .
C66 H66 0.930 no . .
C67 H67 0.930 no . .
C70 H70 0.930 no . .
C71 H71 0.930 no . .
C72 H72 0.930 no . .
C73 H73 0.930 no . .
C75 H75A 0.970 no . .
C75 H75B 0.970 no . .
C76 H76A 0.960 no . .
C76 H76B 0.960 no . .
C76 H76C 0.960 no . .
C77 H77A 0.960 no . .
C77 H77B 0.960 no . .
C77 H77C 0.960 no . .
C78 H78A 0.960 no . .
C78 H78B 0.960 no . .
C78 H78C 0.960 no . .
C79 H79 0.930 no . .
C80 H80A 0.960 no . .
C80 H80B 0.960 no . .
C80 H80C 0.960 no . .
C81 H81A 0.960 no . .
C81 H81B 0.960 no . .
C81 H81C 0.960 no . .
C82 H82 0.930 no . .
C83 H83A 0.960 no . .
C83 H83B 0.960 no . .
C83 H83C 0.960 no . .
C84 H84 0.930 no . .
C85 H85A 0.960 no . .
C85 H85B 0.960 no . .
C85 H85C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C18 S1 C19 101.0(4) yes . . .
C30 S2 C31 102.4(4) yes . . .
C56 S3 C57 100.2(4) yes . . .
C68 S4 C69 100.4(5) yes . . .
C1 N1 C12 109.0(7) yes . . .
C1 N1 C37 126.2(6) yes . . .
C12 N1 C37 124.3(7) yes . . .
C4 N2 C13 117.3(5) yes . . .
C4 N2 C24 117.3(7) yes . . .
C13 N2 C24 123.7(7) yes . . .
C9 N3 C25 117.8(6) yes . . .
C9 N3 C36 116.8(6) yes . . .
C25 N3 C36 122.8(6) yes . . .
C39 N4 C50 108.5(6) yes . . .
C39 N4 C75 125.9(6) yes . . .
C50 N4 C75 125.7(5) yes . . .
C42 N5 C51 118.0(6) yes . . .
C42 N5 C62 116.4(6) yes . . .
C51 N5 C62 121.0(6) yes . . .
C47 N6 C63 117.5(5) yes . . .
C47 N6 C74 117.6(7) yes . . .
C63 N6 C74 122.4(6) yes . . .
C77 N7 C78 119.0(11) yes . . .
C77 N7 C79 121.1(10) yes . . .
C78 N7 C79 119.9(11) yes . . .
C80 N8 C81 123.6(9) yes . . .
C80 N8 C82 116.7(11) yes . . .
C81 N8 C82 118.7(11) yes . . .
C83 N9 C84 126(3) yes . . .
C83 N9 C85 113(2) yes . . .
C84 N9 C85 121(3) yes . . .
N1 C1 C2 128.7(8) yes . . .
N1 C1 C6 109.7(6) yes . . .
C2 C1 C6 121.5(8) yes . . .
C1 C2 C3 116.3(7) yes . . .
C2 C3 C4 122.6(6) yes . . .
N2 C4 C3 118.0(6) yes . . .
N2 C4 C5 120.2(7) yes . . .
C3 C4 C5 121.7(8) yes . . .
C4 C5 C6 117.8(7) yes . . .
C1 C6 C5 120.0(6) yes . . .
C1 C6 C7 106.8(7) yes . . .
C5 C6 C7 133.1(6) yes . . .
C6 C7 C8 136.0(8) yes . . .
C6 C7 C12 105.5(6) yes . . .
C8 C7 C12 118.5(6) yes . . .
C7 C8 C9 119.4(8) yes . . .
N3 C9 C8 120.1(8) yes . . .
N3 C9 C10 119.1(6) yes . . .
C8 C9 C10 120.8(6) yes . . .
C9 C10 C11 123.1(8) yes . . .
C10 C11 C12 115.7(9) yes . . .
N1 C12 C7 109.0(7) yes . . .
N1 C12 C11 128.8(8) yes . . .
C7 C12 C11 122.2(7) yes . . .
N2 C13 C14 122.0(7) yes . . .
N2 C13 C18 120.7(6) yes . . .
C14 C13 C18 117.4(8) yes . . .
C13 C14 C15 121.6(8) yes . . .
C14 C15 C16 121.3(7) yes . . .
C15 C16 C17 118.2(11) yes . . .
C16 C17 C18 121.5(9) yes . . .
S1 C18 C13 121.2(7) yes . . .
S1 C18 C17 118.8(6) yes . . .
C13 C18 C17 119.9(6) yes . . .
S1 C19 C20 118.8(7) yes . . .
S1 C19 C24 119.3(5) yes . . .
C20 C19 C24 121.7(8) yes . . .
C19 C20 C21 120.9(9) yes . . .
C20 C21 C22 118.9(7) yes . . .
C21 C22 C23 120.8(10) yes . . .
C22 C23 C24 122.1(8) yes . . .
N2 C24 C19 121.8(7) yes . . .
N2 C24 C23 122.5(7) yes . . .
C19 C24 C23 115.7(6) yes . . .
N3 C25 C26 120.5(6) yes . . .
N3 C25 C30 122.5(6) yes . . .
C26 C25 C30 116.9(7) yes . . .
C25 C26 C27 120.3(7) yes . . .
C26 C27 C28 122.3(7) yes . . .
C27 C28 C29 117.0(8) yes . . .
C28 C29 C30 122.5(7) yes . . .
S2 C30 C25 120.8(7) yes . . .
S2 C30 C29 117.9(5) yes . . .
C25 C30 C29 121.1(7) yes . . .
S2 C31 C32 118.7(6) yes . . .
S2 C31 C36 123.3(5) yes . . .
C32 C31 C36 117.8(7) yes . . .
C31 C32 C33 122.6(7) yes . . .
C32 C33 C34 118.4(8) yes . . .
C33 C34 C35 120.3(9) yes . . .
C34 C35 C36 121.3(7) yes . . .
N3 C36 C31 120.3(7) yes . . .
N3 C36 C35 120.2(6) yes . . .
C31 C36 C35 119.5(6) yes . . .
N1 C37 C38 111.1(10) yes . . .
N4 C39 C40 129.6(8) yes . . .
N4 C39 C44 109.3(6) yes . . .
C40 C39 C44 121.0(6) yes . . .
C39 C40 C41 117.3(8) yes . . .
C40 C41 C42 122.7(7) yes . . .
N5 C42 C41 117.8(6) yes . . .
N5 C42 C43 121.5(7) yes . . .
C41 C42 C43 120.8(6) yes . . .
C42 C43 C44 117.9(7) yes . . .
C39 C44 C43 120.3(6) yes . . .
C39 C44 C45 106.4(6) yes . . .
C43 C44 C45 133.3(7) yes . . .
C44 C45 C46 132.8(7) yes . . .
C44 C45 C50 106.6(7) yes . . .
C46 C45 C50 120.6(5) yes . . .
C45 C46 C47 117.9(7) yes . . .
N6 C47 C46 118.3(7) yes . . .
N6 C47 C48 120.4(6) yes . . .
C46 C47 C48 121.3(8) yes . . .
C47 C48 C49 121.8(6) yes . . .
C48 C49 C50 117.7(7) yes . . .
N4 C50 C45 109.2(5) yes . . .
N4 C50 C49 130.1(7) yes . . .
C45 C50 C49 120.7(7) yes . . .
N5 C51 C52 123.3(6) yes . . .
N5 C51 C56 120.9(7) yes . . .
C52 C51 C56 115.8(8) yes . . .
C51 C52 C53 121.8(7) yes . . .
C52 C53 C54 122.2(9) yes . . .
C53 C54 C55 116.3(9) yes . . .
C54 C55 C56 122.9(7) yes . . .
S3 C56 C51 117.8(8) yes . . .
S3 C56 C55 121.1(6) yes . . .
C51 C56 C55 121.1(8) yes . . .
S3 C57 C58 121.2(6) yes . . .
S3 C57 C62 120.4(5) yes . . .
C58 C57 C62 118.0(7) yes . . .
C57 C58 C59 123.1(8) yes . . .
C58 C59 C60 118.9(8) yes . . .
C59 C60 C61 119.3(8) yes . . .
C60 C61 C62 121.7(7) yes . . .
N5 C62 C57 118.0(6) yes . . .
N5 C62 C61 123.0(6) yes . . .
C57 C62 C61 119.0(6) yes . . .
N6 C63 C64 121.7(8) yes . . .
N6 C63 C68 121.5(6) yes . . .
C64 C63 C68 116.7(8) yes . . .
C63 C64 C65 121.9(9) yes . . .
C64 C65 C66 119.2(7) yes . . .
C65 C66 C67 122.1(10) yes . . .
C66 C67 C68 119.8(10) yes . . .
S4 C68 C63 122.0(7) yes . . .
S4 C68 C67 117.6(8) yes . . .
C63 C68 C67 120.1(7) yes . . .
S4 C69 C70 117.3(8) yes . . .
S4 C69 C74 122.1(6) yes . . .
C70 C69 C74 120.3(10) yes . . .
C69 C70 C71 121.2(10) yes . . .
C70 C71 C72 118.8(8) yes . . .
C71 C72 C73 119.8(11) yes . . .
C72 C73 C74 122.5(10) yes . . .
N6 C74 C69 120.8(8) yes . . .
N6 C74 C73 121.9(8) yes . . .
C69 C74 C73 117.3(7) yes . . .
N4 C75 C76 112.7(6) yes . . .
O1 C79 N7 126.9(12) yes . . .
O2 C82 N8 134(2) yes . . .
O3 C84 N9 170(3) yes . . .
C83 N9 H84 149.528 no . . .
C84 N9 H84 39.007 no . . .
C85 N9 H84 87.174 no . . .
C1 C2 H2 121.828 no . . .
C3 C2 H2 121.830 no . . .
C2 C3 H3 118.732 no . . .
C4 C3 H3 118.708 no . . .
C4 C5 H5 121.104 no . . .
C6 C5 H5 121.111 no . . .
C7 C8 H8 120.309 no . . .
C9 C8 H8 120.298 no . . .
C9 C10 H10 118.446 no . . .
C11 C10 H10 118.446 no . . .
C10 C11 H11 122.146 no . . .
C12 C11 H11 122.137 no . . .
C13 C14 H14 119.179 no . . .
C15 C14 H14 119.197 no . . .
C14 C15 H15 119.342 no . . .
C16 C15 H15 119.312 no . . .
C15 C16 H16 120.903 no . . .
C17 C16 H16 120.900 no . . .
C16 C17 H17 119.245 no . . .
C18 C17 H17 119.258 no . . .
C19 C20 H20 119.572 no . . .
C21 C20 H20 119.560 no . . .
C20 C21 H21 120.564 no . . .
C22 C21 H21 120.570 no . . .
C21 C22 H22 119.627 no . . .
C23 C22 H22 119.618 no . . .
C22 C23 H23 118.964 no . . .
C24 C23 H23 118.942 no . . .
C25 C26 H26 119.865 no . . .
C27 C26 H26 119.855 no . . .
C26 C27 H27 118.846 no . . .
C28 C27 H27 118.869 no . . .
C27 C28 H28 121.518 no . . .
C29 C28 H28 121.527 no . . .
C28 C29 H29 118.761 no . . .
C30 C29 H29 118.769 no . . .
C31 C32 H32 118.689 no . . .
C33 C32 H32 118.684 no . . .
C32 C33 H33 120.808 no . . .
C34 C33 H33 120.816 no . . .
C33 C34 H34 119.868 no . . .
C35 C34 H34 119.859 no . . .
C34 C35 H35 119.334 no . . .
C36 C35 H35 119.329 no . . .
N1 C37 H37A 109.413 no . . .
N1 C37 H37B 109.412 no . . .
C38 C37 H37A 109.417 no . . .
C38 C37 H37B 109.414 no . . .
H37A C37 H37B 108.016 no . . .
C37 C38 H38A 109.474 no . . .
C37 C38 H38B 109.466 no . . .
C37 C38 H38C 109.475 no . . .
H38A C38 H38B 109.476 no . . .
H38A C38 H38C 109.464 no . . .
H38B C38 H38C 109.473 no . . .
C39 C40 H40 121.367 no . . .
C41 C40 H40 121.374 no . . .
C40 C41 H41 118.662 no . . .
C42 C41 H41 118.659 no . . .
C42 C43 H43 121.044 no . . .
C44 C43 H43 121.052 no . . .
C45 C46 H46 121.040 no . . .
C47 C46 H46 121.042 no . . .
C47 C48 H48 119.122 no . . .
C49 C48 H48 119.119 no . . .
C48 C49 H49 121.162 no . . .
C50 C49 H49 121.163 no . . .
C51 C52 H52 119.117 no . . .
C53 C52 H52 119.113 no . . .
C52 C53 H53 118.900 no . . .
C54 C53 H53 118.910 no . . .
C53 C54 H54 121.839 no . . .
C55 C54 H54 121.835 no . . .
C54 C55 H55 118.556 no . . .
C56 C55 H55 118.570 no . . .
C57 C58 H58 118.467 no . . .
C59 C58 H58 118.464 no . . .
C58 C59 H59 120.526 no . . .
C60 C59 H59 120.531 no . . .
C59 C60 H60 120.340 no . . .
C61 C60 H60 120.342 no . . .
C60 C61 H61 119.165 no . . .
C62 C61 H61 119.149 no . . .
C63 C64 H64 119.063 no . . .
C65 C64 H64 119.052 no . . .
C64 C65 H65 120.416 no . . .
C66 C65 H65 120.411 no . . .
C65 C66 H66 118.924 no . . .
C67 C66 H66 118.932 no . . .
C66 C67 H67 120.078 no . . .
C68 C67 H67 120.083 no . . .
C69 C70 H70 119.401 no . . .
C71 C70 H70 119.400 no . . .
C70 C71 H71 120.611 no . . .
C72 C71 H71 120.592 no . . .
C71 C72 H72 120.085 no . . .
C73 C72 H72 120.079 no . . .
C72 C73 H73 118.762 no . . .
C74 C73 H73 118.764 no . . .
N4 C75 H75A 109.042 no . . .
N4 C75 H75B 109.043 no . . .
C76 C75 H75A 109.037 no . . .
C76 C75 H75B 109.047 no . . .
H75A C75 H75B 107.820 no . . .
C75 C76 H76A 109.465 no . . .
C75 C76 H76B 109.480 no . . .
C75 C76 H76C 109.470 no . . .
H76A C76 H76B 109.474 no . . .
H76A C76 H76C 109.470 no . . .
H76B C76 H76C 109.470 no . . .
N7 C77 H77A 109.479 no . . .
N7 C77 H77B 109.476 no . . .
N7 C77 H77C 109.472 no . . .
H77A C77 H77B 109.461 no . . .
H77A C77 H77C 109.475 no . . .
H77B C77 H77C 109.464 no . . .
N7 C78 H78A 109.472 no . . .
N7 C78 H78B 109.474 no . . .
N7 C78 H78C 109.465 no . . .
H78A C78 H78B 109.470 no . . .
H78A C78 H78C 109.467 no . . .
H78B C78 H78C 109.480 no . . .
O1 C79 H79 116.564 no . . .
N7 C79 H79 116.553 no . . .
N8 C80 H80A 109.473 no . . .
N8 C80 H80B 109.475 no . . .
N8 C80 H80C 109.469 no . . .
H80A C80 H80B 109.474 no . . .
H80A C80 H80C 109.468 no . . .
H80B C80 H80C 109.469 no . . .
N8 C81 H81A 109.474 no . . .
N8 C81 H81B 109.472 no . . .
N8 C81 H81C 109.477 no . . .
H81A C81 H81B 109.476 no . . .
H81A C81 H81C 109.462 no . . .
H81B C81 H81C 109.466 no . . .
O2 C82 H82 113.084 no . . .
N8 C82 H82 113.081 no . . .
N9 C83 H83A 109.469 no . . .
N9 C83 H83B 109.471 no . . .
N9 C83 H83C 109.472 no . . .
H83A C83 H83B 109.474 no . . .
H83A C83 H83C 109.469 no . . .
H83B C83 H83C 109.473 no . . .
O3 C84 H84 95.246 no . . .
N9 C84 H84 95.250 no . . .
N9 C85 H85A 109.473 no . . .
N9 C85 H85B 109.482 no . . .
N9 C85 H85C 109.478 no . . .
H85A C85 H85B 109.463 no . . .
H85A C85 H85C 109.463 no . . .
H85B C85 H85C 109.468 no . . .
N9 H84 C84 45.744 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C18 S1 C19 C20 -156.8(5) no . . . .
C18 S1 C19 C24 28.0(6) no . . . .
C19 S1 C18 C13 -29.8(5) no . . . .
C19 S1 C18 C17 155.0(5) no . . . .
C30 S2 C31 C32 161.6(6) no . . . .
C30 S2 C31 C36 -23.9(8) no . . . .
C31 S2 C30 C25 22.5(7) no . . . .
C31 S2 C30 C29 -162.1(5) no . . . .
C56 S3 C57 C58 -150.5(7) no . . . .
C56 S3 C57 C62 37.8(8) no . . . .
C57 S3 C56 C51 -35.2(7) no . . . .
C57 S3 C56 C55 147.1(6) no . . . .
C68 S4 C69 C70 -158.2(5) no . . . .
C68 S4 C69 C74 27.2(5) no . . . .
C69 S4 C68 C63 -27.2(6) no . . . .
C69 S4 C68 C67 159.2(5) no . . . .
C1 N1 C12 C7 -0.3(9) no . . . .
C1 N1 C12 C11 -178.1(7) no . . . .
C12 N1 C1 C2 -179.7(7) no . . . .
C12 N1 C1 C6 -0.5(9) no . . . .
C1 N1 C37 C38 94.9(11) no . . . .
C37 N1 C1 C2 -7.1(15) no . . . .
C37 N1 C1 C6 172.1(9) no . . . .
C12 N1 C37 C38 -93.6(10) no . . . .
C37 N1 C12 C7 -173.1(9) no . . . .
C37 N1 C12 C11 9.1(15) no . . . .
C4 N2 C13 C14 9.0(8) no . . . .
C4 N2 C13 C18 -170.7(5) no . . . .
C13 N2 C4 C3 102.2(7) no . . . .
C13 N2 C4 C5 -81.9(7) no . . . .
C4 N2 C24 C19 169.2(5) no . . . .
C4 N2 C24 C23 -9.5(8) no . . . .
C24 N2 C4 C3 -92.2(6) no . . . .
C24 N2 C4 C5 83.7(8) no . . . .
C13 N2 C24 C19 -26.1(8) no . . . .
C13 N2 C24 C23 155.2(5) no . . . .
C24 N2 C13 C14 -155.7(5) no . . . .
C24 N2 C13 C18 24.6(8) no . . . .
C9 N3 C25 C26 2.6(9) no . . . .
C9 N3 C25 C30 178.4(6) no . . . .
C25 N3 C9 C8 74.8(7) no . . . .
C25 N3 C9 C10 -104.4(8) no . . . .
C9 N3 C36 C31 -179.4(7) no . . . .
C9 N3 C36 C35 -1.0(11) no . . . .
C36 N3 C9 C8 -87.2(9) no . . . .
C36 N3 C9 C10 93.6(7) no . . . .
C25 N3 C36 C31 19.5(11) no . . . .
C25 N3 C36 C35 -162.1(6) no . . . .
C36 N3 C25 C26 163.5(6) no . . . .
C36 N3 C25 C30 -20.6(10) no . . . .
C39 N4 C50 C45 1.1(7) no . . . .
C39 N4 C50 C49 179.5(6) no . . . .
C50 N4 C39 C40 176.7(6) no . . . .
C50 N4 C39 C44 -0.0(7) no . . . .
C39 N4 C75 C76 91.8(7) no . . . .
C75 N4 C39 C40 -2.8(11) no . . . .
C75 N4 C39 C44 -179.5(6) no . . . .
C50 N4 C75 C76 -87.6(8) no . . . .
C75 N4 C50 C45 -179.4(6) no . . . .
C75 N4 C50 C49 -1.1(11) no . . . .
C42 N5 C51 C52 12.1(10) no . . . .
C42 N5 C51 C56 -168.6(6) no . . . .
C51 N5 C42 C41 103.7(8) no . . . .
C51 N5 C42 C43 -77.5(8) no . . . .
C42 N5 C62 C57 170.7(7) no . . . .
C42 N5 C62 C61 -9.4(12) no . . . .
C62 N5 C42 C41 -100.0(7) no . . . .
C62 N5 C42 C43 78.8(10) no . . . .
C51 N5 C62 C57 -33.8(11) no . . . .
C51 N5 C62 C61 146.2(7) no . . . .
C62 N5 C51 C52 -143.1(6) no . . . .
C62 N5 C51 C56 36.3(10) no . . . .
C47 N6 C63 C64 1.5(8) no . . . .
C47 N6 C63 C68 -174.5(5) no . . . .
C63 N6 C47 C46 100.8(6) no . . . .
C63 N6 C47 C48 -79.3(8) no . . . .
C47 N6 C74 C69 174.6(5) no . . . .
C47 N6 C74 C73 -4.2(8) no . . . .
C74 N6 C47 C46 -96.5(7) no . . . .
C74 N6 C47 C48 83.5(7) no . . . .
C63 N6 C74 C69 -23.5(9) no . . . .
C63 N6 C74 C73 157.6(6) no . . . .
C74 N6 C63 C64 -160.4(6) no . . . .
C74 N6 C63 C68 23.6(9) no . . . .
C77 N7 C79 O1 174.5(11) no . . . .
C78 N7 C79 O1 -3.2(19) no . . . .
C80 N8 C82 O2 -176(3) no . . . .
C81 N8 C82 O2 -7(4) no . . . .
N1 C1 C2 C3 -179.8(8) no . . . .
N1 C1 C6 C5 179.7(6) no . . . .
N1 C1 C6 C7 1.1(8) no . . . .
C2 C1 C6 C5 -1.0(11) no . . . .
C2 C1 C6 C7 -179.7(7) no . . . .
C6 C1 C2 C3 1.0(11) no . . . .
C1 C2 C3 C4 -2.0(11) no . . . .
C2 C3 C4 N2 178.9(7) no . . . .
C2 C3 C4 C5 3.1(11) no . . . .
N2 C4 C5 C6 -178.6(5) no . . . .
C3 C4 C5 C6 -2.9(10) no . . . .
C4 C5 C6 C1 1.9(9) no . . . .
C4 C5 C6 C7 -179.9(6) no . . . .
C1 C6 C7 C8 -178.9(7) no . . . .
C1 C6 C7 C12 -1.2(7) no . . . .
C5 C6 C7 C8 2.7(14) no . . . .
C5 C6 C7 C12 -179.6(7) no . . . .
C6 C7 C8 C9 178.6(7) no . . . .
C6 C7 C12 N1 0.9(8) no . . . .
C6 C7 C12 C11 178.9(6) no . . . .
C8 C7 C12 N1 179.1(6) no . . . .
C8 C7 C12 C11 -2.9(11) no . . . .
C12 C7 C8 C9 1.1(10) no . . . .
C7 C8 C9 N3 -176.0(6) no . . . .
C7 C8 C9 C10 3.2(10) no . . . .
N3 C9 C10 C11 173.0(6) no . . . .
C8 C9 C10 C11 -6.1(11) no . . . .
C9 C10 C11 C12 4.2(12) no . . . .
C10 C11 C12 N1 177.9(8) no . . . .
C10 C11 C12 C7 0.3(12) no . . . .
N2 C13 C14 C15 179.5(5) no . . . .
N2 C13 C18 S1 7.6(8) no . . . .
N2 C13 C18 C17 -177.3(5) no . . . .
C14 C13 C18 S1 -172.1(5) no . . . .
C14 C13 C18 C17 3.0(8) no . . . .
C18 C13 C14 C15 -0.8(9) no . . . .
C13 C14 C15 C16 -1.9(10) no . . . .
C14 C15 C16 C17 2.2(10) no . . . .
C15 C16 C17 C18 0.1(11) no . . . .
C16 C17 C18 S1 172.5(6) no . . . .
C16 C17 C18 C13 -2.8(10) no . . . .
S1 C19 C20 C21 -173.7(5) no . . . .
S1 C19 C24 N2 -4.9(9) no . . . .
S1 C19 C24 C23 173.9(4) no . . . .
C20 C19 C24 N2 -180.0(7) no . . . .
C20 C19 C24 C23 -1.2(10) no . . . .
C24 C19 C20 C21 1.4(11) no . . . .
C19 C20 C21 C22 -0.1(12) no . . . .
C20 C21 C22 C23 -1.3(12) no . . . .
C21 C22 C23 C24 1.5(12) no . . . .
C22 C23 C24 N2 178.5(6) no . . . .
C22 C23 C24 C19 -0.3(10) no . . . .
N3 C25 C26 C27 177.2(6) no . . . .
N3 C25 C30 S2 -3.7(10) no . . . .
N3 C25 C30 C29 -179.0(6) no . . . .
C26 C25 C30 S2 172.3(6) no . . . .
C26 C25 C30 C29 -2.9(10) no . . . .
C30 C25 C26 C27 1.1(11) no . . . .
C25 C26 C27 C28 0.4(12) no . . . .
C26 C27 C28 C29 -0.0(13) no . . . .
C27 C28 C29 C30 -1.9(13) no . . . .
C28 C29 C30 S2 -171.9(7) no . . . .
C28 C29 C30 C25 3.5(12) no . . . .
S2 C31 C32 C33 173.3(6) no . . . .
S2 C31 C36 N3 5.9(12) no . . . .
S2 C31 C36 C35 -172.4(6) no . . . .
C32 C31 C36 N3 -179.5(8) no . . . .
C32 C31 C36 C35 2.1(12) no . . . .
C36 C31 C32 C33 -1.5(13) no . . . .
C31 C32 C33 C34 -0.8(15) no . . . .
C32 C33 C34 C35 2.4(16) no . . . .
C33 C34 C35 C36 -1.8(16) no . . . .
C34 C35 C36 N3 -178.9(9) no . . . .
C34 C35 C36 C31 -0.6(14) no . . . .
N4 C39 C40 C41 -177.7(6) no . . . .
N4 C39 C44 C43 -178.8(5) no . . . .
N4 C39 C44 C45 -1.0(7) no . . . .
C40 C39 C44 C43 4.1(10) no . . . .
C40 C39 C44 C45 -178.1(6) no . . . .
C44 C39 C40 C41 -1.3(11) no . . . .
C39 C40 C41 C42 -0.9(12) no . . . .
C40 C41 C42 N5 179.2(7) no . . . .
C40 C41 C42 C43 0.4(12) no . . . .
N5 C42 C43 C44 -176.4(6) no . . . .
C41 C42 C43 C44 2.4(10) no . . . .
C42 C43 C44 C39 -4.6(10) no . . . .
C42 C43 C44 C45 178.3(6) no . . . .
C39 C44 C45 C46 -177.9(6) no . . . .
C39 C44 C45 C50 1.6(7) no . . . .
C43 C44 C45 C46 -0.5(12) no . . . .
C43 C44 C45 C50 179.0(7) no . . . .
C44 C45 C46 C47 179.2(6) no . . . .
C44 C45 C50 N4 -1.7(7) no . . . .
C44 C45 C50 C49 179.8(5) no . . . .
C46 C45 C50 N4 177.9(6) no . . . .
C46 C45 C50 C49 -0.6(9) no . . . .
C50 C45 C46 C47 -0.4(9) no . . . .
C45 C46 C47 N6 -178.7(5) no . . . .
C45 C46 C47 C48 1.4(10) no . . . .
N6 C47 C48 C49 178.6(6) no . . . .
C46 C47 C48 C49 -1.4(10) no . . . .
C47 C48 C49 C50 0.4(10) no . . . .
C48 C49 C50 N4 -177.6(6) no . . . .
C48 C49 C50 C45 0.6(10) no . . . .
N5 C51 C52 C53 179.8(6) no . . . .
N5 C51 C56 S3 3.9(10) no . . . .
N5 C51 C56 C55 -178.3(6) no . . . .
C52 C51 C56 S3 -176.7(6) no . . . .
C52 C51 C56 C55 1.1(11) no . . . .
C56 C51 C52 C53 0.4(11) no . . . .
C51 C52 C53 C54 -1.3(14) no . . . .
C52 C53 C54 C55 0.8(14) no . . . .
C53 C54 C55 C56 0.7(13) no . . . .
C54 C55 C56 S3 176.0(7) no . . . .
C54 C55 C56 C51 -1.6(13) no . . . .
S3 C57 C58 C59 -171.1(8) no . . . .
S3 C57 C62 N5 -8.2(12) no . . . .
S3 C57 C62 C61 171.9(6) no . . . .
C58 C57 C62 N5 179.8(9) no . . . .
C58 C57 C62 C61 -0.1(14) no . . . .
C62 C57 C58 C59 0.8(16) no . . . .
C57 C58 C59 C60 0.2(19) no . . . .
C58 C59 C60 C61 -1.9(18) no . . . .
C59 C60 C61 C62 2.6(17) no . . . .
C60 C61 C62 N5 178.5(9) no . . . .
C60 C61 C62 C57 -1.6(15) no . . . .
N6 C63 C64 C65 179.1(6) no . . . .
N6 C63 C68 S4 5.9(9) no . . . .
N6 C63 C68 C67 179.3(5) no . . . .
C64 C63 C68 S4 -170.3(5) no . . . .
C64 C63 C68 C67 3.1(9) no . . . .
C68 C63 C64 C65 -4.7(9) no . . . .
C63 C64 C65 C66 2.7(11) no . . . .
C64 C65 C66 C67 1.2(12) no . . . .
C65 C66 C67 C68 -2.7(13) no . . . .
C66 C67 C68 S4 174.1(7) no . . . .
C66 C67 C68 C63 0.4(11) no . . . .
S4 C69 C70 C71 -173.5(5) no . . . .
S4 C69 C74 N6 -6.0(8) no . . . .
S4 C69 C74 C73 172.9(4) no . . . .
C70 C69 C74 N6 179.5(6) no . . . .
C70 C69 C74 C73 -1.5(9) no . . . .
C74 C69 C70 C71 1.2(10) no . . . .
C69 C70 C71 C72 0.2(11) no . . . .
C70 C71 C72 C73 -1.3(12) no . . . .
C71 C72 C73 C74 1.0(11) no . . . .
C72 C73 C74 N6 179.3(6) no . . . .
C72 C73 C74 C69 0.4(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N2 3.055(8) no . .
S2 N3 3.089(7) no . .
S3 N5 3.000(6) no . .
S4 N6 3.082(9) no . .
O1 C77 3.570(18) no . .
O1 C78 2.752(18) no . .
O2 C80 3.49(3) no . .
O2 C81 2.95(3) no . .
O3 C83 3.14(4) no . .
O3 C85 3.13(3) no . .
N1 C5 3.590(12) no . .
N1 C8 3.575(10) no . .
C1 C4 2.736(12) no . .
C1 C38 3.32(3) no . .
C2 C5 2.837(11) no . .
C2 C37 3.159(15) no . .
C3 C6 2.751(9) no . .
C3 C13 3.367(14) no . .
C3 C23 3.552(10) no . .
C3 C24 3.298(11) no . .
C4 C14 2.816(13) no . .
C4 C23 2.849(9) no . .
C5 C8 3.421(10) no . .
C5 C13 3.220(12) no . .
C5 C14 3.242(13) no . .
C5 C23 3.296(9) no . .
C5 C24 3.244(9) no . .
C7 C10 2.759(11) no . .
C8 C11 2.833(14) no . .
C8 C25 3.177(9) no . .
C8 C26 3.208(10) no . .
C8 C35 3.361(11) no . .
C8 C36 3.270(9) no . .
C9 C12 2.738(10) no . .
C9 C26 2.807(12) no . .
C9 C35 2.790(10) no . .
C10 C25 3.396(14) no . .
C10 C26 3.599(15) no . .
C10 C35 3.432(11) no . .
C10 C36 3.308(11) no . .
C11 C37 3.112(12) no . .
C12 C38 3.29(2) no . .
C13 C16 2.826(15) no . .
C13 C19 2.984(9) no . .
C14 C17 2.741(13) no . .
C15 C18 2.760(9) no . .
C18 C24 2.942(13) no . .
C19 C22 2.743(14) no . .
C20 C23 2.741(13) no . .
C21 C24 2.817(9) no . .
C25 C28 2.831(13) no . .
C25 C31 2.945(10) no . .
C26 C29 2.741(11) no . .
C27 C30 2.728(10) no . .
C30 C36 2.987(12) no . .
C31 C34 2.797(13) no . .
C32 C35 2.739(11) no . .
C33 C36 2.795(11) no . .
C39 C42 2.770(9) no . .
C39 C76 3.392(14) no . .
C40 C43 2.840(13) no . .
C40 C75 3.145(10) no . .
C41 C44 2.756(10) no . .
C41 C51 3.381(13) no . .
C41 C62 3.340(10) no . .
C42 C52 2.882(13) no . .
C42 C61 2.834(9) no . .
C43 C46 3.367(9) no . .
C43 C51 3.221(9) no . .
C43 C52 3.241(11) no . .
C43 C61 3.227(10) no . .
C43 C62 3.215(9) no . .
C45 C48 2.760(9) no . .
C46 C49 2.841(11) no . .
C46 C63 3.339(12) no . .
C46 C64 3.579(12) no . .
C46 C73 3.547(9) no . .
C46 C74 3.313(9) no . .
C47 C50 2.765(12) no . .
C47 C64 2.819(13) no . .
C47 C73 2.828(9) no . .
C48 C63 3.221(14) no . .
C48 C64 3.273(14) no . .
C48 C73 3.329(10) no . .
C48 C74 3.262(11) no . .
C49 C75 3.148(12) no . .
C50 C76 3.354(16) no . .
C51 C54 2.828(14) no . .
C51 C57 2.920(11) no . .
C52 C55 2.730(11) no . .
C53 C56 2.735(13) no . .
C56 C62 2.983(12) no . .
C57 C60 2.802(11) no . .
C58 C61 2.746(11) no . .
C59 C62 2.801(12) no . .
C63 C66 2.780(14) no . .
C63 C69 2.937(9) no . .
C64 C67 2.743(15) no . .
C65 C68 2.765(10) no . .
C68 C74 2.942(14) no . .
C69 C72 2.782(17) no . .
C70 C73 2.744(15) no . .
C71 C74 2.813(11) no . .
S3 S3 3.488(5) no . 2_466
O1 C37 3.523(16) no . 2_566
O1 C43 3.563(15) no . .
O1 C46 3.412(13) no . .
O2 C3 3.48(3) no . 1_654
O2 C70 3.43(3) no . 2_665
O3 C8 3.493(13) no . 2_656
O3 C36 3.547(16) no . 2_656
O3 C76 3.504(16) no . 1_655
N7 C55 3.499(13) no . 2_566
N8 C38 3.45(3) no . 2_566
C3 O2 3.48(3) no . 1_456
C8 O3 3.493(13) no . 2_656
C13 C21 3.488(11) no . 2_457
C18 C21 3.568(10) no . 2_457
C18 C22 3.545(10) no . 2_457
C20 C24 3.555(11) no . 2_457
C21 C13 3.488(11) no . 2_457
C21 C18 3.568(10) no . 2_457
C22 C18 3.545(10) no . 2_457
C24 C20 3.555(11) no . 2_457
C28 C40 3.552(14) no . 2_556
C34 C35 3.575(11) no . 2_557
C35 C34 3.575(11) no . 2_557
C36 O3 3.547(16) no . 2_656
C36 C84 3.54(4) no . 2_656
C37 O1 3.523(16) no . 2_566
C38 N8 3.45(3) no . 2_566
C38 C81 3.47(4) no . 2_566
C40 C28 3.552(14) no . 2_556
C43 O1 3.563(15) no . .
C46 O1 3.412(13) no . .
C46 C79 3.55(2) no . .
C55 N7 3.499(13) no . 2_566
C70 O2 3.43(3) no . 2_665
C76 O3 3.504(16) no . 1_455
C79 C46 3.55(2) no . .
C81 C38 3.47(4) no . 2_566
C81 C81 3.52(3) no . 2_565
C84 C36 3.54(4) no . 2_656
S1 H17 2.8158 no . .
S1 H20 2.7852 no . .
S2 H29 2.7484 no . .
S2 H32 2.7557 no . .
S3 H55 2.7888 no . .
S3 H58 2.8164 no . .
S4 H67 2.7943 no . .
S4 H70 2.7349 no . .
O1 H78A 2.7204 no . .
O1 H78B 2.7421 no . .
O2 H81A 2.9482 no . .
O2 H81B 3.0004 no . .
O3 H83A 3.3422 no . .
O3 H83B 3.2264 no . .
O3 H85A 3.2607 no . .
O3 H85B 3.3205 no . .
N1 H2 2.7929 no . .
N1 H11 2.7805 no . .
N1 H38A 2.5525 no . .
N1 H38B 2.5485 no . .
N1 H38C 3.2067 no . .
N2 H3 2.5719 no . .
N2 H5 2.6307 no . .
N2 H14 2.6063 no . .
N2 H23 2.6329 no . .
N3 H8 2.6147 no . .
N3 H10 2.5675 no . .
N3 H26 2.6091 no . .
N3 H35 2.6013 no . .
N4 H40 2.7798 no . .
N4 H49 2.7862 no . .
N4 H76A 2.6765 no . .
N4 H76B 2.6794 no . .
N4 H76C 3.2969 no . .
N5 H41 2.5535 no . .
N5 H43 2.6597 no . .
N5 H52 2.6607 no . .
N5 H61 2.6369 no . .
N6 H46 2.5829 no . .
N6 H48 2.6285 no . .
N6 H64 2.6266 no . .
N6 H73 2.6179 no . .
C1 H3 3.2068 no . .
C1 H5 3.2642 no . .
C1 H37A 3.2657 no . .
C1 H37B 2.6784 no . .
C1 H38B 3.1221 no . .
C2 H37B 2.8644 no . .
C2 H38B 3.2854 no . .
C3 H5 3.2489 no . .
C3 H14 3.2598 no . .
C3 H23 3.1575 no . .
C4 H2 3.2509 no . .
C4 H14 2.4663 no . .
C4 H23 2.5075 no . .
C5 H3 3.2307 no . .
C5 H8 3.3090 no . .
C5 H14 2.6698 no . .
C5 H23 2.7235 no . .
C6 H2 3.2985 no . .
C6 H8 2.9147 no . .
C6 H14 3.5326 no . .
C6 H23 3.5407 no . .
C7 H5 2.9000 no . .
C7 H11 3.3227 no . .
C7 H26 3.4370 no . .
C8 H5 3.3105 no . .
C8 H10 3.2177 no . .
C8 H26 2.6763 no . .
C8 H35 2.8460 no . .
C9 H11 3.2586 no . .
C9 H26 2.4545 no . .
C9 H35 2.4207 no . .
C10 H8 3.2300 no . .
C10 H26 3.1376 no . .
C10 H35 2.9347 no . .
C11 H37A 2.8204 no . .
C11 H38A 3.1876 no . .
C12 H8 3.2605 no . .
C12 H10 3.1959 no . .
C12 H37A 2.6480 no . .
C12 H37B 3.2548 no . .
C12 H38A 3.0849 no . .
C13 H3 3.4136 no . .
C13 H5 3.2136 no . .
C13 H15 3.2514 no . .
C13 H17 3.2648 no . .
C14 H5 3.2375 no . .
C14 H16 3.2434 no . .
C15 H17 3.1952 no . .
C16 H14 3.2296 no . .
C17 H15 3.1975 no . .
C18 H14 3.2258 no . .
C18 H16 3.2720 no . .
C19 H21 3.2250 no . .
C19 H23 3.2294 no . .
C20 H22 3.2114 no . .
C21 H23 3.2163 no . .
C22 H20 3.2095 no . .
C23 H5 3.3327 no . .
C23 H21 3.2265 no . .
C24 H3 3.3063 no . .
C24 H5 3.2614 no . .
C24 H20 3.2632 no . .
C24 H22 3.2553 no . .
C25 H8 3.1495 no . .
C25 H10 3.5012 no . .
C25 H27 3.2451 no . .
C25 H29 3.2462 no . .
C26 H8 3.2403 no . .
C26 H28 3.2693 no . .
C27 H29 3.1804 no . .
C28 H26 3.2565 no . .
C29 H27 3.1799 no . .
C30 H26 3.2295 no . .
C30 H28 3.2406 no . .
C31 H33 3.2721 no . .
C31 H35 3.2525 no . .
C32 H34 3.2265 no . .
C33 H35 3.2271 no . .
C34 H32 3.2187 no . .
C35 H8 3.4336 no . .
C35 H10 3.5015 no . .
C35 H33 3.2345 no . .
C36 H8 3.2685 no . .
C36 H10 3.2897 no . .
C36 H32 3.2320 no . .
C36 H34 3.2434 no . .
C37 H2 2.9570 no . .
C37 H11 2.9055 no . .
C38 H2 3.4181 no . .
C38 H11 3.3222 no . .
C39 H41 3.2131 no . .
C39 H43 3.2866 no . .
C39 H75A 2.6631 no . .
C39 H75B 3.2568 no . .
C39 H76B 3.2140 no . .
C40 H75A 2.8550 no . .
C40 H76B 3.3697 no . .
C41 H43 3.2531 no . .
C41 H52 3.4098 no . .
C41 H61 3.2649 no . .
C42 H40 3.2668 no . .
C42 H52 2.5623 no . .
C42 H61 2.4992 no . .
C43 H41 3.2383 no . .
C43 H46 3.2351 no . .
C43 H52 2.6565 no . .
C43 H61 2.6373 no . .
C44 H40 3.2871 no . .
C44 H46 2.8780 no . .
C44 H52 3.5979 no . .
C44 H61 3.4511 no . .
C45 H43 2.8934 no . .
C45 H49 3.2869 no . .
C46 H43 3.2418 no . .
C46 H48 3.2472 no . .
C46 H64 3.1262 no . .
C46 H73 3.1094 no . .
C47 H49 3.2698 no . .
C47 H64 2.4720 no . .
C47 H73 2.4762 no . .
C48 H46 3.2636 no . .
C48 H64 2.7458 no . .
C48 H73 2.7819 no . .
C49 H64 3.5408 no . .
C49 H75B 2.8757 no . .
C49 H76A 3.3107 no . .
C50 H46 3.2873 no . .
C50 H48 3.2194 no . .
C50 H75A 3.2645 no . .
C50 H75B 2.6723 no . .
C50 H76A 3.1591 no . .
C51 H41 3.4331 no . .
C51 H43 3.1920 no . .
C51 H53 3.2314 no . .
C51 H55 3.2411 no . .
C52 H43 3.1518 no . .
C52 H54 3.2396 no . .
C53 H55 3.2075 no . .
C54 H52 3.2308 no . .
C55 H53 3.2075 no . .
C56 H52 3.2456 no . .
C56 H54 3.2310 no . .
C57 H59 3.2507 no . .
C57 H61 3.2599 no . .
C58 H60 3.2285 no . .
C59 H61 3.2464 no . .
C60 H58 3.2227 no . .
C61 H43 3.2491 no . .
C61 H59 3.2526 no . .
C62 H41 3.3889 no . .
C62 H43 3.2344 no . .
C62 H58 3.2490 no . .
C62 H60 3.2514 no . .
C63 H46 3.4281 no . .
C63 H48 3.1948 no . .
C63 H65 3.2667 no . .
C63 H67 3.2764 no . .
C64 H48 3.2948 no . .
C64 H66 3.1946 no . .
C65 H67 3.1967 no . .
C66 H64 3.1936 no . .
C67 H65 3.1953 no . .
C68 H64 3.2333 no . .
C68 H66 3.2164 no . .
C69 H71 3.2555 no . .
C69 H73 3.2364 no . .
C70 H72 3.2440 no . .
C71 H73 3.2195 no . .
C72 H70 3.2362 no . .
C73 H48 3.3497 no . .
C73 H71 3.2303 no . .
C74 H46 3.3676 no . .
C74 H48 3.2431 no . .
C74 H70 3.2513 no . .
C74 H72 3.2605 no . .
C75 H40 2.9397 no . .
C75 H49 2.9452 no . .
C76 H40 3.4896 no . .
C76 H49 3.4405 no . .
C77 H78A 3.0786 no . .
C77 H78B 3.1091 no . .
C77 H78C 2.4752 no . .
C77 H79 2.4845 no . .
C78 H77A 3.1064 no . .
C78 H77B 3.0775 no . .
C78 H77C 2.4860 no . .
C78 H79 3.1732 no . .
C79 H77A 2.6360 no . .
C79 H77B 2.6397 no . .
C79 H77C 3.1529 no . .
C79 H78A 2.5972 no . .
C79 H78B 2.5920 no . .
C79 H78C 3.1227 no . .
C80 H81A 3.3774 no . .
C80 H81B 3.2616 no . .
C80 H81C 2.7853 no . .
C80 H82 2.4035 no . .
C81 H80A 3.2736 no . .
C81 H80B 3.3870 no . .
C81 H80C 2.7363 no . .
C81 H82 3.3596 no . .
C82 H80A 2.6163 no . .
C82 H80B 2.6297 no . .
C82 H80C 3.1790 no . .
C82 H81A 2.7896 no . .
C82 H81B 2.7892 no . .
C82 H81C 3.3091 no . .
C83 H85A 3.0204 no . .
C83 H85B 2.9625 no . .
C83 H85C 2.3041 no . .
C84 H83A 2.5735 no . .
C84 H83B 2.5367 no . .
C84 H83C 2.9758 no . .
C84 H85A 2.4179 no . .
C84 H85B 2.4251 no . .
C84 H85C 2.8839 no . .
C85 H83A 2.9361 no . .
C85 H83B 3.0312 no . .
C85 H83C 2.3442 no . .
H2 H3 2.2927 no . .
H2 H37B 2.4589 no . .
H2 H38B 2.9165 no . .
H3 H23 3.5088 no . .
H5 H8 2.9492 no . .
H5 H14 2.7812 no . .
H5 H23 2.8688 no . .
H8 H26 2.8680 no . .
H8 H35 3.0743 no . .
H10 H11 2.3134 no . .
H10 H26 3.5779 no . .
H10 H35 3.1647 no . .
H11 H37A 2.4159 no . .
H11 H38A 2.8014 no . .
H14 H15 2.2989 no . .
H15 H16 2.2984 no . .
H16 H17 2.3124 no . .
H20 H21 2.3130 no . .
H21 H22 2.3042 no . .
H22 H23 2.2837 no . .
H26 H27 2.3066 no . .
H27 H28 2.3115 no . .
H28 H29 2.3013 no . .
H32 H33 2.3131 no . .
H33 H34 2.3243 no . .
H34 H35 2.2930 no . .
H37A H38A 2.2225 no . .
H37A H38B 2.7214 no . .
H37A H38C 2.2150 no . .
H37B H38A 2.7215 no . .
H37B H38B 2.2253 no . .
H37B H38C 2.2121 no . .
H40 H41 2.3087 no . .
H40 H75A 2.4331 no . .
H40 H76B 3.0260 no . .
H43 H46 2.8581 no . .
H43 H52 2.6458 no . .
H43 H61 2.7635 no . .
H46 H64 3.5213 no . .
H46 H73 3.4635 no . .
H48 H49 2.3076 no . .
H48 H64 2.9247 no . .
H48 H73 2.9402 no . .
H49 H75B 2.4644 no . .
H49 H76A 2.9479 no . .
H52 H53 2.2446 no . .
H53 H54 2.3392 no . .
H54 H55 2.3200 no . .
H58 H59 2.2831 no . .
H59 H60 2.3460 no . .
H60 H61 2.3118 no . .
H64 H65 2.2957 no . .
H65 H66 2.2825 no . .
H66 H67 2.2529 no . .
H70 H71 2.3366 no . .
H71 H72 2.3205 no . .
H72 H73 2.2917 no . .
H75A H76A 2.8099 no . .
H75A H76B 2.3310 no . .
H75A H76C 2.3195 no . .
H75B H76A 2.3331 no . .
H75B H76B 2.8101 no . .
H75B H76C 2.3175 no . .
H77A H78B 3.5257 no . .
H77A H78C 3.1408 no . .
H77A H79 2.5073 no . .
H77B H78A 3.4514 no . .
H77B H78C 3.1170 no . .
H77B H79 2.5632 no . .
H77C H78A 3.1261 no . .
H77C H78B 3.1525 no . .
H77C H78C 2.1113 no . .
H77C H79 3.3967 no . .
H78A H79 3.4687 no . .
H78B H79 3.4442 no . .
H80A H81B 3.5737 no . .
H80A H81C 3.3815 no . .
H80A H82 2.4398 no . .
H80B H81C 3.4721 no . .
H80B H82 2.4279 no . .
H80C H81A 3.4314 no . .
H80C H81B 3.3205 no . .
H80C H81C 2.4548 no . .
H80C H82 3.3285 no . .
H83A H84 3.0593 no . .
H83A H85B 3.2946 no . .
H83A H85C 2.9089 no . .
H83B H84 3.3160 no . .
H83B H85A 3.4887 no . .
H83B H85C 3.0144 no . .
H83C H84 3.4097 no . .
H83C H85A 3.0108 no . .
H83C H85B 2.9929 no . .
H83C H85C 1.8988 no . .
H84 H85A 2.2604 no . .
H84 H85B 1.8983 no . .
H84 H85C 2.8509 no . .
S1 H59 3.2324 no . 2_466
S2 H17 3.5730 no . 1_655
S2 H48 2.8632 no . 2_656
S2 H85B 3.0509 no . 2_656
S3 H55 3.1952 no . 2_466
S3 H67 3.1567 no . 1_455
S3 H77A 3.4579 no . 2_566
S4 H2 3.5785 no . 2_566
O1 H27 3.3690 no . .
O1 H37A 3.0092 no . 2_566
O1 H37B 3.2064 no . 2_566
O1 H43 2.7410 no . .
O1 H46 2.5904 no . .
O1 H78A 3.5122 no . 2_566
O1 H78B 3.2102 no . 2_566
O2 H3 2.6656 no . 1_654
O2 H38B 3.4390 no . 2_566
O2 H38C 3.5400 no . 2_566
O2 H59 3.1239 no . 2_565
O2 H70 2.6563 no . 2_665
O2 H71 3.4927 no . 2_665
O2 H72 3.0864 no . .
O3 H8 2.6425 no . 2_656
O3 H20 3.2283 no . 1_754
O3 H34 3.0300 no . 1_654
O3 H76A 3.5113 no . 1_655
O3 H76B 2.7571 no . 1_655
O3 H80B 3.1710 no . 1_655
O3 H80C 3.3292 no . 1_655
N1 H54 3.5564 no . .
N3 H17 3.0916 no . 1_655
N3 H84 3.4099 no . 2_656
N4 H28 3.3533 no . .
N5 H67 3.0618 no . 1_455
N6 H79 3.2685 no . .
N7 H26 3.4129 no . .
N7 H55 3.5978 no . 2_566
N8 H38A 3.5594 no . 2_566
N8 H38C 2.7223 no . 2_566
N9 H80C 3.2565 no . 1_655
N9 H81C 3.2038 no . 1_655
C1 H33 3.3129 no . 2_557
C1 H54 2.9825 no . .
C2 H54 3.1037 no . .
C2 H71 3.5577 no . 1_456
C3 H54 3.3861 no . .
C3 H70 3.5514 no . 2_566
C3 H72 3.3680 no . 1_456
C4 H54 3.5560 no . .
C5 H20 3.5099 no . 2_457
C5 H33 2.9901 no . 2_557
C5 H54 3.5136 no . .
C5 H76C 3.4758 no . 2_556
C6 H33 2.7785 no . 2_557
C6 H53 3.2665 no . .
C6 H54 3.1973 no . .
C7 H33 3.0641 no . 2_557
C7 H34 3.4760 no . 2_557
C7 H53 3.1656 no . .
C8 H34 3.0678 no . 2_557
C8 H53 3.4861 no . .
C8 H76C 3.3060 no . 2_556
C10 H17 3.5086 no . 1_655
C10 H77C 3.2554 no . .
C10 H78C 3.1220 no . .
C11 H78C 2.9499 no . .
C11 H83A 3.5930 no . 1_456
C12 H83A 3.5531 no . 1_456
C13 H21 3.1482 no . 2_457
C13 H58 3.0504 no . 2_466
C14 H21 3.3140 no . 2_457
C14 H58 2.9937 no . 2_466
C15 H49 3.0749 no . 2_556
C15 H58 3.0681 no . 2_466
C15 H66 3.1870 no . 1_455
C16 H49 3.1373 no . 2_556
C16 H58 3.2224 no . 2_466
C16 H66 3.1701 no . 1_455
C16 H77B 3.5320 no . 1_455
C16 H77C 3.4153 no . 1_455
C17 H10 3.2504 no . 1_455
C17 H22 3.3392 no . 2_457
C17 H58 3.2340 no . 2_466
C18 H21 3.3835 no . 2_457
C18 H22 3.3510 no . 2_457
C18 H58 3.1303 no . 2_466
C18 H59 3.3488 no . 2_466
C19 H80B 3.4916 no . 1_456
C19 H82 3.1936 no . 1_456
C20 H5 3.2715 no . 2_457
C20 H76A 3.4447 no . 1_456
C20 H80B 2.8159 no . 1_456
C20 H82 3.3115 no . 1_456
C21 H76A 3.1765 no . 1_456
C21 H80B 3.0100 no . 1_456
C21 H82 3.3166 no . 1_456
C22 H73 3.3743 no . 1_456
C22 H82 3.1877 no . 1_456
C23 H33 3.4448 no . 2_557
C23 H72 3.3620 no . 1_456
C23 H82 3.0900 no . 1_456
C24 H82 3.1115 no . 1_456
C25 H77B 3.2596 no . .
C25 H84 3.4542 no . 2_656
C26 H76B 3.5002 no . 2_556
C26 H76C 3.5462 no . 2_556
C26 H77B 3.0636 no . .
C26 H78A 3.4568 no . .
C27 H40 3.0689 no . 2_556
C27 H52 3.4363 no . .
C27 H75A 3.2934 no . 2_556
C27 H77B 3.3206 no . .
C28 H40 2.7006 no . 2_556
C28 H64 2.9792 no . .
C29 H40 3.1182 no . 2_556
C29 H41 3.5260 no . 2_556
C29 H64 3.2461 no . .
C29 H65 3.3890 no . .
C30 H84 3.4789 no . 2_656
C30 H85B 3.5817 no . 2_656
C31 H17 3.1964 no . 1_655
C31 H84 2.9693 no . 2_656
C31 H85B 2.9569 no . 2_656
C32 H22 3.2196 no . 2_557
C32 H23 3.2690 no . 2_557
C32 H83A 3.3343 no . 2_656
C32 H84 3.4842 no . 2_656
C32 H85B 3.1035 no . 2_656
C33 H23 2.9221 no . 2_557
C33 H83A 2.9281 no . 2_656
C34 H34 3.5283 no . 2_557
C34 H35 3.0355 no . 2_557
C34 H83A 3.2816 no . 2_656
C35 H17 3.5171 no . 1_655
C35 H34 3.0543 no . 2_557
C35 H35 3.5208 no . 2_557
C36 H17 2.9673 no . 1_655
C36 H84 3.0151 no . 2_656
C37 H46 3.1808 no . 2_566
C38 H71 3.5565 no . 1_456
C38 H80A 3.5008 no . 2_566
C38 H81B 2.7719 no . 2_566
C38 H83C 3.4812 no . 1_456
C39 H80C 3.5528 no . .
C40 H28 3.5131 no . 2_556
C40 H75A 3.4508 no . 2_556
C41 H67 3.3576 no . 1_455
C41 H75A 3.4203 no . 2_556
C41 H75B 3.4700 no . 2_556
C43 H27 3.2098 no . .
C43 H37A 3.5977 no . 2_566
C44 H27 3.1392 no . .
C44 H28 3.4432 no . .
C44 H80A 3.2708 no . .
C44 H80C 3.5043 no . .
C45 H27 3.3140 no . .
C45 H28 2.8901 no . .
C45 H80A 2.9298 no . .
C46 H27 3.5974 no . .
C46 H28 3.2670 no . .
C46 H37B 3.2233 no . 2_566
C46 H79 3.0273 no . .
C46 H80A 3.3108 no . .
C47 H28 3.5393 no . .
C47 H79 3.4986 no . .
C48 H22 3.5436 no . 1_654
C48 H28 3.5327 no . .
C48 H65 3.4238 no . 2_656
C49 H21 3.1762 no . 1_654
C49 H28 3.2334 no . .
C49 H66 3.3625 no . 2_656
C50 H28 2.8654 no . .
C50 H80A 3.1730 no . .
C51 H67 3.5968 no . 1_455
C51 H78B 3.3108 no . 2_566
C52 H27 3.5619 no . .
C52 H75A 3.3904 no . 2_556
C52 H75B 3.3469 no . 2_556
C52 H76C 3.3801 no . 2_556
C52 H78B 3.1122 no . 2_566
C53 H14 3.3011 no . .
C53 H76C 3.0681 no . 2_556
C53 H78A 3.4137 no . .
C53 H78B 3.1627 no . 2_566
C54 H14 2.9013 no . .
C54 H78B 3.3863 no . 2_566
C55 H14 3.4076 no . .
C55 H15 3.4916 no . .
C55 H77A 3.0530 no . 2_566
C55 H78B 3.5220 no . 2_566
C56 H15 3.4766 no . .
C56 H77A 3.3322 no . 2_566
C56 H78B 3.5087 no . 2_566
C57 H67 3.3876 no . 1_455
C57 H77C 3.4800 no . 2_566
C59 H11 3.4513 no . 2_566
C60 H11 3.1316 no . 2_566
C60 H81A 3.2632 no . 2_565
C60 H81C 3.2854 no . .
C61 H11 3.2841 no . 2_566
C61 H85A 3.5306 no . 1_455
C62 H67 3.2980 no . 1_455
C63 H29 3.3596 no . 2_656
C63 H79 3.1300 no . .
C64 H29 3.1711 no . 2_656
C64 H65 3.1725 no . 2_656
C64 H77B 3.4429 no . .
C64 H79 3.2803 no . .
C65 H16 3.1754 no . 1_655
C65 H29 2.9135 no . 2_656
C65 H64 3.3345 no . 2_656
C65 H65 3.4440 no . 2_656
C65 H77A 3.5922 no . .
C65 H77B 3.2444 no . .
C66 H15 3.3536 no . 1_655
C66 H16 3.0049 no . 1_655
C66 H29 2.8631 no . 2_656
C66 H41 3.2984 no . 1_655
C66 H77A 3.4824 no . .
C67 H29 3.1033 no . 2_656
C67 H41 2.9823 no . 1_655
C67 H77A 3.5752 no . .
C68 H29 3.3371 no . 2_656
C69 H2 2.9200 no . 2_566
C70 H2 2.9234 no . 2_566
C70 H3 3.1536 no . 2_566
C70 H32 3.5014 no . 2_656
C70 H85C 3.2986 no . .
C71 H2 3.2634 no . 2_566
C71 H32 3.1123 no . 2_656
C71 H38B 3.4845 no . 1_654
C71 H71 3.3595 no . 2_665
C72 H2 3.5448 no . 2_566
C72 H32 2.8727 no . 2_656
C72 H71 3.4156 no . 2_665
C72 H82 3.3813 no . .
C73 H2 3.5449 no . 2_566
C73 H22 3.5640 no . 1_654
C73 H32 3.0356 no . 2_656
C73 H82 3.4624 no . .
C74 H2 3.2774 no . 2_566
C74 H32 3.4497 no . 2_656
C75 H52 3.3555 no . 2_556
C76 H5 3.3996 no . 2_556
C76 H8 3.2133 no . 2_556
C76 H21 3.4142 no . 1_654
C76 H53 3.5487 no . 2_556
C77 H10 3.5722 no . .
C77 H16 3.1490 no . 1_655
C77 H55 3.4803 no . 2_566
C78 H26 3.3688 no . .
C78 H78B 3.3247 no . 2_566
C79 H27 3.2902 no . .
C79 H46 2.8462 no . .
C80 H38C 3.0052 no . 2_566
C80 H85A 3.5438 no . 1_455
C81 H38A 3.1239 no . 2_566
C81 H38C 3.0341 no . 2_566
C81 H60 3.1184 no . .
C81 H60 3.3956 no . 2_565
C81 H81A 3.1283 no . 2_565
C81 H81B 3.4016 no . 2_565
C81 H81C 3.4599 no . 2_565
C81 H83B 3.3162 no . 1_455
C81 H83C 3.5798 no . 1_455
C81 H85A 3.5383 no . 1_455
C82 H3 3.5435 no . 1_654
C82 H38B 3.4141 no . 2_566
C82 H38C 3.0266 no . 2_566
C82 H72 3.2367 no . .
C82 H73 3.5879 no . .
C83 H38A 3.3982 no . 1_654
C83 H81A 3.3489 no . 1_655
C83 H81C 3.3432 no . 1_655
C84 H8 3.5493 no . 2_656
C84 H76B 3.4708 no . 1_655
C84 H80B 3.3953 no . 1_655
C84 H80C 3.1387 no . 1_655
C85 H80C 3.3646 no . 1_655
C85 H81C 3.0567 no . 1_655
H2 S4 3.5785 no . 2_566
H2 C69 2.9200 no . 2_566
H2 C70 2.9234 no . 2_566
H2 C71 3.2634 no . 2_566
H2 C72 3.5448 no . 2_566
H2 C73 3.5449 no . 2_566
H2 C74 3.2774 no . 2_566
H2 H54 3.4945 no . .
H2 H70 3.2617 no . 2_566
H2 H71 3.3001 no . 1_456
H3 O2 2.6656 no . 1_456
H3 C70 3.1536 no . 2_566
H3 C82 3.5435 no . 1_456
H3 H70 2.7900 no . 2_566
H3 H72 3.2485 no . 1_456
H3 H82 3.5589 no . 1_456
H5 C20 3.2715 no . 2_457
H5 C76 3.3996 no . 2_556
H5 H20 2.6495 no . 2_457
H5 H21 3.3408 no . 2_457
H5 H33 3.1827 no . 2_557
H5 H76A 3.0035 no . 2_556
H5 H76C 2.9781 no . 2_556
H8 O3 2.6425 no . 2_656
H8 C76 3.2133 no . 2_556
H8 C84 3.5493 no . 2_656
H8 H34 2.8063 no . 2_557
H8 H76A 3.5205 no . 2_556
H8 H76B 2.8791 no . 2_556
H8 H76C 2.7810 no . 2_556
H8 H84 3.4159 no . 2_656
H10 C17 3.2504 no . 1_655
H10 C77 3.5722 no . .
H10 H17 2.7367 no . 1_655
H10 H77C 2.7702 no . .
H10 H78C 3.1727 no . .
H11 C59 3.4513 no . 2_566
H11 C60 3.1316 no . 2_566
H11 C61 3.2841 no . 2_566
H11 H60 3.3485 no . 2_566
H11 H61 3.5489 no . 2_566
H11 H78C 2.8491 no . .
H14 C53 3.3011 no . .
H14 C54 2.9013 no . .
H14 C55 3.4076 no . .
H14 H53 3.4833 no . .
H14 H54 2.8531 no . .
H14 H58 3.4537 no . 2_466
H14 H76A 3.5309 no . 2_556
H14 H76C 3.3616 no . 2_556
H15 C55 3.4916 no . .
H15 C56 3.4766 no . .
H15 C66 3.3536 no . 1_455
H15 H49 3.0998 no . 2_556
H15 H58 3.5394 no . 2_466
H15 H66 2.6316 no . 1_455
H15 H75B 3.2413 no . 2_556
H16 C65 3.1754 no . 1_455
H16 C66 3.0049 no . 1_455
H16 C77 3.1490 no . 1_455
H16 H48 3.4460 no . 2_556
H16 H49 3.1833 no . 2_556
H16 H65 2.9270 no . 1_455
H16 H66 2.6063 no . 1_455
H16 H77A 3.0702 no . 1_455
H16 H77B 2.8058 no . 1_455
H16 H77C 3.0426 no . 1_455
H17 S2 3.5730 no . 1_455
H17 N3 3.0916 no . 1_455
H17 C10 3.5086 no . 1_455
H17 C31 3.1964 no . 1_455
H17 C35 3.5171 no . 1_455
H17 C36 2.9673 no . 1_455
H17 H10 2.7367 no . 1_455
H17 H22 3.3374 no . 2_457
H20 O3 3.2283 no . 1_356
H20 C5 3.5099 no . 2_457
H20 H5 2.6495 no . 2_457
H20 H76A 2.9921 no . 1_456
H20 H80B 2.7675 no . 1_456
H21 C13 3.1482 no . 2_457
H21 C14 3.3140 no . 2_457
H21 C18 3.3835 no . 2_457
H21 C49 3.1762 no . 1_456
H21 C76 3.4142 no . 1_456
H21 H5 3.3408 no . 2_457
H21 H49 2.7971 no . 1_456
H21 H76A 2.4589 no . 1_456
H21 H80B 3.0947 no . 1_456
H22 C17 3.3392 no . 2_457
H22 C18 3.3510 no . 2_457
H22 C32 3.2196 no . 2_557
H22 C48 3.5436 no . 1_456
H22 C73 3.5640 no . 1_456
H22 H17 3.3374 no . 2_457
H22 H32 3.1164 no . 2_557
H22 H48 3.1877 no . 1_456
H22 H73 3.0495 no . 1_456
H23 C32 3.2690 no . 2_557
H23 C33 2.9221 no . 2_557
H23 H32 3.1494 no . 2_557
H23 H33 2.5500 no . 2_557
H23 H72 3.0556 no . 1_456
H23 H82 3.5430 no . 1_456
H26 N7 3.4129 no . .
H26 C78 3.3688 no . .
H26 H52 3.3735 no . .
H26 H53 2.8665 no . .
H26 H76B 3.5358 no . 2_556
H26 H76C 3.1963 no . 2_556
H26 H77B 3.3045 no . .
H26 H78A 2.7993 no . .
H26 H78C 3.4614 no . .
H27 O1 3.3690 no . .
H27 C43 3.2098 no . .
H27 C44 3.1392 no . .
H27 C45 3.3140 no . .
H27 C46 3.5974 no . .
H27 C52 3.5619 no . .
H27 C79 3.2902 no . .
H27 H40 3.3394 no . 2_556
H27 H43 3.2112 no . .
H27 H46 3.5769 no . .
H27 H52 2.6796 no . .
H27 H75A 3.0407 no . 2_556
H27 H78A 3.5686 no . .
H27 H79 3.4705 no . .
H28 N4 3.3533 no . .
H28 C40 3.5131 no . 2_556
H28 C44 3.4432 no . .
H28 C45 2.8901 no . .
H28 C46 3.2670 no . .
H28 C47 3.5393 no . .
H28 C48 3.5327 no . .
H28 C49 3.2334 no . .
H28 C50 2.8654 no . .
H28 H40 2.7648 no . 2_556
H28 H41 3.4662 no . 2_556
H28 H64 2.7563 no . .
H29 C63 3.3596 no . 2_656
H29 C64 3.1711 no . 2_656
H29 C65 2.9135 no . 2_656
H29 C66 2.8631 no . 2_656
H29 C67 3.1033 no . 2_656
H29 C68 3.3371 no . 2_656
H29 H40 3.3949 no . 2_556
H29 H41 3.1553 no . 2_556
H29 H64 3.2283 no . .
H29 H65 3.2959 no . .
H29 H65 3.3185 no . 2_656
H29 H66 3.2280 no . 2_656
H32 C70 3.5014 no . 2_656
H32 C71 3.1123 no . 2_656
H32 C72 2.8727 no . 2_656
H32 C73 3.0356 no . 2_656
H32 C74 3.4497 no . 2_656
H32 H22 3.1164 no . 2_557
H32 H23 3.1494 no . 2_557
H32 H71 3.5180 no . 2_656
H32 H72 3.1724 no . 2_656
H32 H73 3.4010 no . 2_656
H32 H85B 3.0425 no . 2_656
H33 C1 3.3129 no . 2_557
H33 C5 2.9901 no . 2_557
H33 C6 2.7785 no . 2_557
H33 C7 3.0641 no . 2_557
H33 C23 3.4448 no . 2_557
H33 H5 3.1827 no . 2_557
H33 H23 2.5500 no . 2_557
H33 H83A 2.9759 no . 2_656
H34 O3 3.0300 no . 1_456
H34 C7 3.4760 no . 2_557
H34 C8 3.0678 no . 2_557
H34 C34 3.5283 no . 2_557
H34 C35 3.0543 no . 2_557
H34 H8 2.8063 no . 2_557
H34 H34 3.4639 no . 2_557
H34 H35 2.5780 no . 2_557
H34 H83A 3.5666 no . 2_656
H35 C34 3.0355 no . 2_557
H35 C35 3.5208 no . 2_557
H35 H34 2.5780 no . 2_557
H35 H35 3.4365 no . 2_557
H35 H83A 3.1327 no . 1_456
H37A O1 3.0092 no . 2_566
H37A C43 3.5977 no . 2_566
H37A H43 2.8840 no . 2_566
H37A H46 3.0262 no . 2_566
H37A H61 3.4285 no . 2_566
H37B O1 3.2064 no . 2_566
H37B C46 3.2233 no . 2_566
H37B H46 2.5095 no . 2_566
H38A N8 3.5594 no . 2_566
H38A C81 3.1239 no . 2_566
H38A C83 3.3982 no . 1_456
H38A H60 3.2862 no . 2_566
H38A H81B 2.2941 no . 2_566
H38A H81C 3.4287 no . 2_566
H38A H83A 3.4886 no . 1_456
H38A H83B 3.5238 no . 1_456
H38A H83C 2.7064 no . 1_456
H38B O2 3.4390 no . 2_566
H38B C71 3.4845 no . 1_456
H38B C82 3.4141 no . 2_566
H38B H71 2.6064 no . 1_456
H38B H81B 3.0337 no . 2_566
H38B H83C 3.4176 no . 1_456
H38C O2 3.5400 no . 2_566
H38C N8 2.7223 no . 2_566
H38C C80 3.0052 no . 2_566
H38C C81 3.0341 no . 2_566
H38C C82 3.0266 no . 2_566
H38C H46 3.4297 no . 2_566
H38C H61 3.5436 no . 2_566
H38C H73 3.5905 no . 2_566
H38C H80A 2.5441 no . 2_566
H38C H80C 3.2969 no . 2_566
H38C H81B 2.5738 no . 2_566
H38C H81C 3.3568 no . 2_566
H38C H82 3.3044 no . 2_566
H40 C27 3.0689 no . 2_556
H40 C28 2.7006 no . 2_556
H40 C29 3.1182 no . 2_556
H40 H27 3.3394 no . 2_556
H40 H28 2.7648 no . 2_556
H40 H29 3.3949 no . 2_556
H41 C29 3.5260 no . 2_556
H41 C66 3.2984 no . 1_455
H41 C67 2.9823 no . 1_455
H41 H28 3.4662 no . 2_556
H41 H29 3.1553 no . 2_556
H41 H66 3.1082 no . 1_455
H41 H67 2.5573 no . 1_455
H41 H75B 3.3669 no . 2_556
H43 O1 2.7410 no . .
H43 H27 3.2112 no . .
H43 H37A 2.8840 no . 2_566
H46 O1 2.5904 no . .
H46 C37 3.1808 no . 2_566
H46 C79 2.8462 no . .
H46 H27 3.5769 no . .
H46 H37A 3.0262 no . 2_566
H46 H37B 2.5095 no . 2_566
H46 H38C 3.4297 no . 2_566
H46 H79 2.4183 no . .
H48 S2 2.8632 no . 2_656
H48 H16 3.4460 no . 2_556
H48 H22 3.1877 no . 1_654
H48 H65 3.0388 no . 2_656
H49 C15 3.0749 no . 2_556
H49 C16 3.1373 no . 2_556
H49 H15 3.0998 no . 2_556
H49 H16 3.1833 no . 2_556
H49 H21 2.7971 no . 1_654
H49 H66 2.9126 no . 2_656
H52 C27 3.4363 no . .
H52 C75 3.3555 no . 2_556
H52 H26 3.3735 no . .
H52 H27 2.6796 no . .
H52 H75A 2.8036 no . 2_556
H52 H75B 3.1635 no . 2_556
H52 H76C 3.2144 no . 2_556
H52 H78A 3.5624 no . .
H52 H78B 3.4761 no . 2_566
H53 C6 3.2665 no . .
H53 C7 3.1656 no . .
H53 C8 3.4861 no . .
H53 C76 3.5487 no . 2_556
H53 H14 3.4833 no . .
H53 H26 2.8665 no . .
H53 H76C 2.6214 no . 2_556
H53 H78A 3.0314 no . .
H53 H78B 3.5670 no . 2_566
H54 N1 3.5564 no . .
H54 C1 2.9825 no . .
H54 C2 3.1037 no . .
H54 C3 3.3861 no . .
H54 C4 3.5560 no . .
H54 C5 3.5136 no . .
H54 C6 3.1973 no . .
H54 H2 3.4945 no . .
H54 H14 2.8531 no . .
H55 S3 3.1952 no . 2_466
H55 N7 3.5978 no . 2_566
H55 C77 3.4803 no . 2_566
H55 H77A 2.7117 no . 2_566
H58 C13 3.0504 no . 2_466
H58 C14 2.9937 no . 2_466
H58 C15 3.0681 no . 2_466
H58 C16 3.2224 no . 2_466
H58 C17 3.2340 no . 2_466
H58 C18 3.1303 no . 2_466
H58 H14 3.4537 no . 2_466
H58 H15 3.5394 no . 2_466
H58 H77C 3.5693 no . 2_566
H59 S1 3.2324 no . 2_466
H59 O2 3.1239 no . 2_565
H59 C18 3.3488 no . 2_466
H59 H81A 3.2430 no . 2_565
H60 C81 3.1184 no . .
H60 C81 3.3956 no . 2_565
H60 H11 3.3485 no . 2_566
H60 H38A 3.2862 no . 2_566
H60 H81A 2.4696 no . 2_565
H60 H81B 2.8565 no . .
H60 H81C 2.5256 no . .
H60 H83B 3.5590 no . 2_665
H60 H85A 3.5551 no . 1_455
H61 H11 3.5489 no . 2_566
H61 H37A 3.4285 no . 2_566
H61 H38C 3.5436 no . 2_566
H61 H80C 3.2510 no . .
H61 H81C 3.1927 no . .
H61 H85A 3.1515 no . 1_455
H64 C28 2.9792 no . .
H64 C29 3.2461 no . .
H64 C65 3.3345 no . 2_656
H64 H28 2.7563 no . .
H64 H29 3.2283 no . .
H64 H65 2.7883 no . 2_656
H64 H77B 3.5934 no . .
H64 H79 3.3748 no . .
H65 C29 3.3890 no . .
H65 C48 3.4238 no . 2_656
H65 C64 3.1725 no . 2_656
H65 C65 3.4440 no . 2_656
H65 H16 2.9270 no . 1_655
H65 H29 3.2959 no . .
H65 H29 3.3185 no . 2_656
H65 H48 3.0388 no . 2_656
H65 H64 2.7883 no . 2_656
H65 H65 3.2653 no . 2_656
H65 H77B 3.3125 no . .
H66 C15 3.1870 no . 1_655
H66 C16 3.1701 no . 1_655
H66 C49 3.3625 no . 2_656
H66 H15 2.6316 no . 1_655
H66 H16 2.6063 no . 1_655
H66 H29 3.2280 no . 2_656
H66 H41 3.1082 no . 1_655
H66 H49 2.9126 no . 2_656
H66 H75B 3.4877 no . 2_656
H67 S3 3.1567 no . 1_655
H67 N5 3.0618 no . 1_655
H67 C41 3.3576 no . 1_655
H67 C51 3.5968 no . 1_655
H67 C57 3.3876 no . 1_655
H67 C62 3.2980 no . 1_655
H67 H41 2.5573 no . 1_655
H70 O2 2.6563 no . 2_665
H70 C3 3.5514 no . 2_566
H70 H2 3.2617 no . 2_566
H70 H3 2.7900 no . 2_566
H70 H85C 2.9433 no . .
H71 O2 3.4927 no . 2_665
H71 C2 3.5577 no . 1_654
H71 C38 3.5565 no . 1_654
H71 C71 3.3595 no . 2_665
H71 C72 3.4156 no . 2_665
H71 H2 3.3001 no . 1_654
H71 H32 3.5180 no . 2_656
H71 H38B 2.6064 no . 1_654
H71 H71 3.1806 no . 2_665
H71 H72 3.2594 no . 2_665
H72 O2 3.0864 no . .
H72 C3 3.3680 no . 1_654
H72 C23 3.3620 no . 1_654
H72 C82 3.2367 no . .
H72 H3 3.2485 no . 1_654
H72 H23 3.0556 no . 1_654
H72 H32 3.1724 no . 2_656
H72 H71 3.2594 no . 2_665
H72 H82 2.7432 no . .
H73 C22 3.3743 no . 1_654
H73 C82 3.5879 no . .
H73 H22 3.0495 no . 1_654
H73 H32 3.4010 no . 2_656
H73 H38C 3.5905 no . 2_566
H73 H80A 3.1537 no . .
H73 H82 2.8946 no . .
H75A C27 3.2934 no . 2_556
H75A C40 3.4508 no . 2_556
H75A C41 3.4203 no . 2_556
H75A C52 3.3904 no . 2_556
H75A H27 3.0407 no . 2_556
H75A H52 2.8036 no . 2_556
H75B C41 3.4700 no . 2_556
H75B C52 3.3469 no . 2_556
H75B H15 3.2413 no . 2_556
H75B H41 3.3669 no . 2_556
H75B H52 3.1635 no . 2_556
H75B H66 3.4877 no . 2_656
H76A O3 3.5113 no . 1_455
H76A C20 3.4447 no . 1_654
H76A C21 3.1765 no . 1_654
H76A H5 3.0035 no . 2_556
H76A H8 3.5205 no . 2_556
H76A H14 3.5309 no . 2_556
H76A H20 2.9921 no . 1_654
H76A H21 2.4589 no . 1_654
H76A H80B 3.1375 no . .
H76B O3 2.7571 no . 1_455
H76B C26 3.5002 no . 2_556
H76B C84 3.4708 no . 1_455
H76B H8 2.8791 no . 2_556
H76B H26 3.5358 no . 2_556
H76B H80B 3.4254 no . .
H76B H84 3.2828 no . 1_455
H76C C5 3.4758 no . 2_556
H76C C8 3.3060 no . 2_556
H76C C26 3.5462 no . 2_556
H76C C52 3.3801 no . 2_556
H76C C53 3.0681 no . 2_556
H76C H5 2.9781 no . 2_556
H76C H8 2.7810 no . 2_556
H76C H14 3.3616 no . 2_556
H76C H26 3.1963 no . 2_556
H76C H52 3.2144 no . 2_556
H76C H53 2.6214 no . 2_556
H77A S3 3.4579 no . 2_566
H77A C55 3.0530 no . 2_566
H77A C56 3.3322 no . 2_566
H77A C65 3.5922 no . .
H77A C66 3.4824 no . .
H77A C67 3.5752 no . .
H77A H16 3.0702 no . 1_655
H77A H55 2.7117 no . 2_566
H77B C16 3.5320 no . 1_655
H77B C25 3.2596 no . .
H77B C26 3.0636 no . .
H77B C27 3.3206 no . .
H77B C64 3.4429 no . .
H77B C65 3.2444 no . .
H77B H16 2.8058 no . 1_655
H77B H26 3.3045 no . .
H77B H64 3.5934 no . .
H77B H65 3.3125 no . .
H77C C10 3.2554 no . .
H77C C16 3.4153 no . 1_655
H77C C57 3.4800 no . 2_566
H77C H10 2.7702 no . .
H77C H16 3.0426 no . 1_655
H77C H58 3.5693 no . 2_566
H78A O1 3.5122 no . 2_566
H78A C26 3.4568 no . .
H78A C53 3.4137 no . .
H78A H26 2.7993 no . .
H78A H27 3.5686 no . .
H78A H52 3.5624 no . .
H78A H53 3.0314 no . .
H78A H78A 3.5243 no . 2_566
H78A H78B 2.8375 no . 2_566
H78B O1 3.2102 no . 2_566
H78B C51 3.3108 no . 2_566
H78B C52 3.1122 no . 2_566
H78B C53 3.1627 no . 2_566
H78B C54 3.3863 no . 2_566
H78B C55 3.5220 no . 2_566
H78B C56 3.5087 no . 2_566
H78B C78 3.3247 no . 2_566
H78B H52 3.4761 no . 2_566
H78B H53 3.5670 no . 2_566
H78B H78A 2.8375 no . 2_566
H78B H78B 2.9320 no . 2_566
H78C C10 3.1220 no . .
H78C C11 2.9499 no . .
H78C H10 3.1727 no . .
H78C H11 2.8491 no . .
H78C H26 3.4614 no . .
H79 N6 3.2685 no . .
H79 C46 3.0273 no . .
H79 C47 3.4986 no . .
H79 C63 3.1300 no . .
H79 C64 3.2803 no . .
H79 H27 3.4705 no . .
H79 H46 2.4183 no . .
H79 H64 3.3748 no . .
H80A C38 3.5008 no . 2_566
H80A C44 3.2708 no . .
H80A C45 2.9298 no . .
H80A C46 3.3108 no . .
H80A C50 3.1730 no . .
H80A H38C 2.5441 no . 2_566
H80A H73 3.1537 no . .
H80B O3 3.1710 no . 1_455
H80B C19 3.4916 no . 1_654
H80B C20 2.8159 no . 1_654
H80B C21 3.0100 no . 1_654
H80B C84 3.3953 no . 1_455
H80B H20 2.7675 no . 1_654
H80B H21 3.0947 no . 1_654
H80B H76A 3.1375 no . .
H80B H76B 3.4254 no . .
H80C O3 3.3292 no . 1_455
H80C N9 3.2565 no . 1_455
H80C C39 3.5528 no . .
H80C C44 3.5043 no . .
H80C C84 3.1387 no . 1_455
H80C C85 3.3646 no . 1_455
H80C H38C 3.2969 no . 2_566
H80C H61 3.2510 no . .
H80C H84 3.4729 no . 1_455
H80C H85A 2.6549 no . 1_455
H81A C60 3.2632 no . 2_565
H81A C81 3.1283 no . 2_565
H81A C83 3.3489 no . 1_455
H81A H59 3.2430 no . 2_565
H81A H60 2.4696 no . 2_565
H81A H81A 3.0043 no . 2_565
H81A H81B 2.8901 no . 2_565
H81A H81C 2.9585 no . 2_565
H81A H83B 2.8150 no . 1_455
H81A H83C 3.1692 no . 1_455
H81B C38 2.7719 no . 2_566
H81B C81 3.4016 no . 2_565
H81B H38A 2.2941 no . 2_566
H81B H38B 3.0337 no . 2_566
H81B H38C 2.5738 no . 2_566
H81B H60 2.8565 no . .
H81B H81A 2.8901 no . 2_565
H81B H81B 3.5490 no . 2_565
H81B H81C 3.2461 no . 2_565
H81B H83C 2.9216 no . 2_665
H81C N9 3.2038 no . 1_455
H81C C60 3.2854 no . .
H81C C81 3.4599 no . 2_565
H81C C83 3.3432 no . 1_455
H81C C85 3.0567 no . 1_455
H81C H38A 3.4287 no . 2_566
H81C H38C 3.3568 no . 2_566
H81C H60 2.5256 no . .
H81C H61 3.1927 no . .
H81C H81A 2.9585 no . 2_565
H81C H81B 3.2461 no . 2_565
H81C H83B 3.1734 no . 1_455
H81C H83C 3.1168 no . 1_455
H81C H85A 2.6599 no . 1_455
H81C H85C 2.9103 no . 1_455
H82 C19 3.1936 no . 1_654
H82 C20 3.3115 no . 1_654
H82 C21 3.3166 no . 1_654
H82 C22 3.1877 no . 1_654
H82 C23 3.0900 no . 1_654
H82 C24 3.1115 no . 1_654
H82 C72 3.3813 no . .
H82 C73 3.4624 no . .
H82 H3 3.5589 no . 1_654
H82 H23 3.5430 no . 1_654
H82 H38C 3.3044 no . 2_566
H82 H72 2.7432 no . .
H82 H73 2.8946 no . .
H83A C11 3.5930 no . 1_654
H83A C12 3.5531 no . 1_654
H83A C32 3.3343 no . 2_656
H83A C33 2.9281 no . 2_656
H83A C34 3.2816 no . 2_656
H83A H33 2.9759 no . 2_656
H83A H34 3.5666 no . 2_656
H83A H35 3.1327 no . 1_654
H83A H38A 3.4886 no . 1_654
H83B C81 3.3162 no . 1_655
H83B H38A 3.5238 no . 1_654
H83B H60 3.5590 no . 2_665
H83B H81A 2.8150 no . 1_655
H83B H81C 3.1734 no . 1_655
H83C C38 3.4812 no . 1_654
H83C C81 3.5798 no . 1_655
H83C H38A 2.7064 no . 1_654
H83C H38B 3.4176 no . 1_654
H83C H81A 3.1692 no . 1_655
H83C H81B 2.9216 no . 2_665
H83C H81C 3.1168 no . 1_655
H84 N3 3.4099 no . 2_656
H84 C25 3.4542 no . 2_656
H84 C30 3.4789 no . 2_656
H84 C31 2.9693 no . 2_656
H84 C32 3.4842 no . 2_656
H84 C36 3.0151 no . 2_656
H84 H8 3.4159 no . 2_656
H84 H76B 3.2828 no . 1_655
H84 H80C 3.4729 no . 1_655
H85A C61 3.5306 no . 1_655
H85A C80 3.5438 no . 1_655
H85A C81 3.5383 no . 1_655
H85A H60 3.5551 no . 1_655
H85A H61 3.1515 no . 1_655
H85A H80C 2.6549 no . 1_655
H85A H81C 2.6599 no . 1_655
H85B S2 3.0509 no . 2_656
H85B C30 3.5817 no . 2_656
H85B C31 2.9569 no . 2_656
H85B C32 3.1035 no . 2_656
H85B H32 3.0425 no . 2_656
H85C C70 3.2986 no . .
H85C H70 2.9433 no . .
H85C H81C 2.9103 no . 1_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'10,10?-(9-Ethyl-9H-carbazole-3,6-diyl)bis(10H-phenothiazine '
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylphormamide and isopropanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_GG06
_database_code_depnum_ccdc_archive 'CCDC 1445786'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H20 N2 S'
_chemical_formula_moiety         'C26 H20 N2 S'
_chemical_formula_weight         392.52
_chemical_melting_point          491-493

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.511(11)
_cell_length_b                   10.365(10)
_cell_length_c                   11.708(14)
_cell_angle_alpha                75.35(4)
_cell_angle_beta                 88.08(5)
_cell_angle_gamma                64.40(4)
_cell_volume                     1003.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1602
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412.00
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            10284
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4549
_reflns_number_gt                2371
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2799
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4549
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.07892(11) 1.28757(10) 0.05797(8) 0.0713(4) Uani 1.0 2 d . . .
N1 N 0.7803(3) 0.6867(3) 0.5267(2) 0.0553(7) Uani 1.0 2 d . . .
N2 N 0.9770(3) 1.0514(3) 0.1936(3) 0.0548(7) Uani 1.0 2 d . . .
C1 C 0.8273(4) 0.7874(4) 0.4546(3) 0.0472(7) Uani 1.0 2 d . . .
C2 C 0.8390(4) 0.9087(4) 0.4770(3) 0.0582(8) Uani 1.0 2 d . . .
C3 C 0.8869(4) 0.9934(4) 0.3878(3) 0.0546(8) Uani 1.0 2 d . . .
C4 C 0.9241(4) 0.9578(4) 0.2796(3) 0.0499(7) Uani 1.0 2 d . . .
C5 C 0.9124(4) 0.8376(4) 0.2573(3) 0.0507(8) Uani 1.0 2 d . . .
C6 C 0.8619(4) 0.7512(4) 0.3448(3) 0.0471(7) Uani 1.0 2 d . . .
C7 C 0.8315(4) 0.6244(4) 0.3520(3) 0.0499(7) Uani 1.0 2 d . . .
C8 C 0.8371(5) 0.5406(4) 0.2737(4) 0.0660(9) Uani 1.0 2 d . . .
C9 C 0.7895(5) 0.4279(5) 0.3081(4) 0.0800(12) Uani 1.0 2 d . . .
C10 C 0.7402(5) 0.3971(4) 0.4204(4) 0.0752(11) Uani 1.0 2 d . . .
C11 C 0.7323(5) 0.4776(4) 0.4998(4) 0.0654(9) Uani 1.0 2 d . . .
C12 C 0.7789(4) 0.5913(4) 0.4651(3) 0.0520(8) Uani 1.0 2 d . . .
C13 C 0.8702(4) 1.1635(4) 0.1004(3) 0.0517(8) Uani 1.0 2 d . . .
C14 C 0.7237(4) 1.1693(4) 0.0769(3) 0.0629(9) Uani 1.0 2 d . . .
C15 C 0.6180(5) 1.2827(5) -0.0114(4) 0.0790(12) Uani 1.0 2 d . . .
C16 C 0.6537(5) 1.3903(5) -0.0809(4) 0.0815(12) Uani 1.0 2 d . . .
C17 C 0.7984(5) 1.3863(5) -0.0610(3) 0.0684(10) Uani 1.0 2 d . . .
C18 C 0.9050(4) 1.2751(4) 0.0291(3) 0.0577(8) Uani 1.0 2 d . . .
C19 C 1.2006(4) 1.1029(4) 0.1302(3) 0.0582(9) Uani 1.0 2 d . . .
C20 C 1.3619(5) 1.0535(5) 0.1302(4) 0.0782(12) Uani 1.0 2 d . . .
C21 C 1.4646(5) 0.9157(6) 0.1992(5) 0.0905(14) Uani 1.0 2 d . . .
C22 C 1.4067(5) 0.8258(5) 0.2677(4) 0.0838(13) Uani 1.0 2 d . . .
C23 C 1.2448(4) 0.8680(4) 0.2653(3) 0.0653(9) Uani 1.0 2 d . . .
C24 C 1.1408(4) 1.0065(4) 0.1959(3) 0.0514(8) Uani 1.0 2 d . . .
C25 C 0.7298(5) 0.6906(5) 0.6454(3) 0.0730(11) Uani 1.0 2 d . . .
C26 C 0.5585(6) 0.7828(7) 0.6469(5) 0.1118(18) Uani 1.0 2 d . . .
H10 H 0.9377 0.8147 0.1852 0.0609 Uiso 1.0 2 calc R . .
H11 H 0.8155 0.9317 0.5492 0.0698 Uiso 1.0 2 calc R . .
H14 H 0.8943 1.0755 0.4000 0.0655 Uiso 1.0 2 calc R . .
H15 H 0.6977 1.0960 0.1215 0.0755 Uiso 1.0 2 calc R . .
H17 H 0.8241 1.4585 -0.1082 0.0821 Uiso 1.0 2 calc R . .
H18 H 0.8724 0.5600 0.1992 0.0792 Uiso 1.0 2 calc R . .
H19 H 0.6970 0.4568 0.5741 0.0784 Uiso 1.0 2 calc R . .
H20 H 0.7116 0.3197 0.4428 0.0902 Uiso 1.0 2 calc R . .
H21 H 1.2073 0.8034 0.3100 0.0784 Uiso 1.0 2 calc R . .
H22 H 1.4015 1.1146 0.0828 0.0938 Uiso 1.0 2 calc R . .
H23A H 0.7868 0.7292 0.6829 0.0876 Uiso 1.0 2 calc R . .
H23B H 0.7566 0.5900 0.6919 0.0876 Uiso 1.0 2 calc R . .
H24 H 0.7907 0.3732 0.2559 0.0959 Uiso 1.0 2 calc R . .
H25 H 0.5816 1.4654 -0.1410 0.0978 Uiso 1.0 2 calc R . .
H26 H 0.5202 1.2863 -0.0240 0.0948 Uiso 1.0 2 calc R . .
H27 H 1.4753 0.7349 0.3170 0.1005 Uiso 1.0 2 calc R . .
H28 H 1.5721 0.8848 0.1989 0.1086 Uiso 1.0 2 calc R . .
H29A H 0.5333 0.7807 0.7272 0.1342 Uiso 1.0 2 calc R . .
H29B H 0.5009 0.7439 0.6118 0.1342 Uiso 1.0 2 calc R . .
H29C H 0.5311 0.8832 0.6025 0.1342 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C18 1.764(5) yes . .
S1 C19 1.746(4) yes . .
N1 C1 1.391(5) yes . .
N1 C12 1.368(6) yes . .
N1 C25 1.459(5) yes . .
N2 C4 1.450(5) yes . .
N2 C13 1.410(4) yes . .
N2 C24 1.419(5) yes . .
C1 C2 1.396(6) yes . .
C1 C6 1.417(5) yes . .
C2 C3 1.385(5) yes . .
C3 C4 1.399(5) yes . .
C4 C5 1.385(6) yes . .
C5 C6 1.400(5) yes . .
C6 C7 1.444(6) yes . .
C7 C8 1.399(6) yes . .
C7 C12 1.414(5) yes . .
C8 C9 1.392(7) yes . .
C9 C10 1.387(7) yes . .
C10 C11 1.378(7) yes . .
C11 C12 1.395(6) yes . .
C13 C14 1.402(6) yes . .
C13 C18 1.402(6) yes . .
C14 C15 1.377(5) yes . .
C15 C16 1.368(7) yes . .
C16 C17 1.385(7) yes . .
C17 C18 1.384(5) yes . .
C19 C20 1.392(6) yes . .
C19 C24 1.410(6) yes . .
C20 C21 1.382(6) yes . .
C21 C22 1.361(8) yes . .
C22 C23 1.406(6) yes . .
C23 C24 1.391(4) yes . .
C25 C26 1.493(6) yes . .
C2 H11 0.930 no . .
C3 H14 0.930 no . .
C5 H10 0.930 no . .
C8 H18 0.930 no . .
C9 H24 0.930 no . .
C10 H20 0.930 no . .
C11 H19 0.930 no . .
C14 H15 0.930 no . .
C15 H26 0.930 no . .
C16 H25 0.930 no . .
C17 H17 0.930 no . .
C20 H22 0.930 no . .
C21 H28 0.930 no . .
C22 H27 0.930 no . .
C23 H21 0.930 no . .
C25 H23A 0.970 no . .
C25 H23B 0.970 no . .
C26 H29A 0.960 no . .
C26 H29B 0.960 no . .
C26 H29C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C18 S1 C19 100.7(2) yes . . .
C1 N1 C12 108.9(3) yes . . .
C1 N1 C25 124.9(4) yes . . .
C12 N1 C25 126.0(4) yes . . .
C4 N2 C13 119.1(3) yes . . .
C4 N2 C24 116.9(3) yes . . .
C13 N2 C24 122.9(3) yes . . .
N1 C1 C2 129.5(3) yes . . .
N1 C1 C6 108.5(4) yes . . .
C2 C1 C6 122.0(3) yes . . .
C1 C2 C3 117.6(4) yes . . .
C2 C3 C4 121.3(4) yes . . .
N2 C4 C3 116.8(4) yes . . .
N2 C4 C5 122.1(3) yes . . .
C3 C4 C5 121.2(4) yes . . .
C4 C5 C6 119.0(3) yes . . .
C1 C6 C5 119.0(4) yes . . .
C1 C6 C7 106.6(3) yes . . .
C5 C6 C7 134.4(3) yes . . .
C6 C7 C8 134.8(3) yes . . .
C6 C7 C12 106.3(3) yes . . .
C8 C7 C12 118.9(4) yes . . .
C7 C8 C9 119.6(4) yes . . .
C8 C9 C10 120.0(5) yes . . .
C9 C10 C11 122.2(5) yes . . .
C10 C11 C12 117.9(4) yes . . .
N1 C12 C7 109.6(4) yes . . .
N1 C12 C11 128.9(3) yes . . .
C7 C12 C11 121.4(4) yes . . .
N2 C13 C14 121.1(4) yes . . .
N2 C13 C18 121.4(4) yes . . .
C14 C13 C18 117.5(3) yes . . .
C13 C14 C15 120.6(4) yes . . .
C14 C15 C16 121.4(5) yes . . .
C15 C16 C17 119.3(4) yes . . .
C16 C17 C18 120.2(4) yes . . .
S1 C18 C13 121.4(3) yes . . .
S1 C18 C17 117.4(4) yes . . .
C13 C18 C17 121.0(4) yes . . .
S1 C19 C20 118.6(4) yes . . .
S1 C19 C24 122.0(3) yes . . .
C20 C19 C24 119.2(3) yes . . .
C19 C20 C21 121.4(5) yes . . .
C20 C21 C22 119.3(4) yes . . .
C21 C22 C23 121.1(4) yes . . .
C22 C23 C24 119.9(4) yes . . .
N2 C24 C19 120.5(3) yes . . .
N2 C24 C23 120.6(4) yes . . .
C19 C24 C23 118.9(4) yes . . .
N1 C25 C26 113.8(3) yes . . .
C1 C2 H11 121.213 no . . .
C3 C2 H11 121.219 no . . .
C2 C3 H14 119.357 no . . .
C4 C3 H14 119.359 no . . .
C4 C5 H10 120.511 no . . .
C6 C5 H10 120.510 no . . .
C7 C8 H18 120.198 no . . .
C9 C8 H18 120.187 no . . .
C8 C9 H24 120.002 no . . .
C10 C9 H24 120.003 no . . .
C9 C10 H20 118.915 no . . .
C11 C10 H20 118.921 no . . .
C10 C11 H19 121.045 no . . .
C12 C11 H19 121.052 no . . .
C13 C14 H15 119.706 no . . .
C15 C14 H15 119.713 no . . .
C14 C15 H26 119.301 no . . .
C16 C15 H26 119.303 no . . .
C15 C16 H25 120.359 no . . .
C17 C16 H25 120.344 no . . .
C16 C17 H17 119.909 no . . .
C18 C17 H17 119.905 no . . .
C19 C20 H22 119.275 no . . .
C21 C20 H22 119.276 no . . .
C20 C21 H28 120.368 no . . .
C22 C21 H28 120.371 no . . .
C21 C22 H27 119.445 no . . .
C23 C22 H27 119.462 no . . .
C22 C23 H21 120.055 no . . .
C24 C23 H21 120.061 no . . .
N1 C25 H23A 108.803 no . . .
N1 C25 H23B 108.795 no . . .
C26 C25 H23A 108.799 no . . .
C26 C25 H23B 108.792 no . . .
H23A C25 H23B 107.676 no . . .
C25 C26 H29A 109.472 no . . .
C25 C26 H29B 109.473 no . . .
C25 C26 H29C 109.464 no . . .
H29A C26 H29B 109.473 no . . .
H29A C26 H29C 109.475 no . . .
H29B C26 H29C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C18 S1 C19 C20 156.9(3) no . . . .
C18 S1 C19 C24 -28.3(4) no . . . .
C19 S1 C18 C13 26.3(3) no . . . .
C19 S1 C18 C17 -158.5(3) no . . . .
C1 N1 C12 C7 2.4(3) no . . . .
C1 N1 C12 C11 -176.5(3) no . . . .
C12 N1 C1 C2 176.6(3) no . . . .
C12 N1 C1 C6 -2.0(3) no . . . .
C1 N1 C25 C26 88.8(5) no . . . .
C25 N1 C1 C2 0.9(5) no . . . .
C25 N1 C1 C6 -177.8(3) no . . . .
C12 N1 C25 C26 -86.2(4) no . . . .
C25 N1 C12 C7 178.1(3) no . . . .
C25 N1 C12 C11 -0.8(5) no . . . .
C4 N2 C13 C14 -11.5(5) no . . . .
C4 N2 C13 C18 167.2(3) no . . . .
C13 N2 C4 C3 -99.8(4) no . . . .
C13 N2 C4 C5 81.0(4) no . . . .
C4 N2 C24 C19 -169.0(3) no . . . .
C4 N2 C24 C23 9.4(5) no . . . .
C24 N2 C4 C3 91.7(4) no . . . .
C24 N2 C4 C5 -87.5(4) no . . . .
C13 N2 C24 C19 23.0(5) no . . . .
C13 N2 C24 C23 -158.7(3) no . . . .
C24 N2 C13 C14 156.3(3) no . . . .
C24 N2 C13 C18 -25.0(5) no . . . .
N1 C1 C2 C3 -178.8(3) no . . . .
N1 C1 C6 C5 -179.8(2) no . . . .
N1 C1 C6 C7 0.9(3) no . . . .
C2 C1 C6 C5 1.4(4) no . . . .
C2 C1 C6 C7 -177.9(3) no . . . .
C6 C1 C2 C3 -0.3(4) no . . . .
C1 C2 C3 C4 -0.8(4) no . . . .
C2 C3 C4 N2 -178.3(3) no . . . .
C2 C3 C4 C5 0.9(4) no . . . .
N2 C4 C5 C6 179.4(2) no . . . .
C3 C4 C5 C6 0.2(4) no . . . .
C4 C5 C6 C1 -1.3(4) no . . . .
C4 C5 C6 C7 177.7(3) no . . . .
C1 C6 C7 C8 177.3(3) no . . . .
C1 C6 C7 C12 0.5(3) no . . . .
C5 C6 C7 C8 -1.8(5) no . . . .
C5 C6 C7 C12 -178.6(3) no . . . .
C6 C7 C8 C9 -175.9(3) no . . . .
C6 C7 C12 N1 -1.8(3) no . . . .
C6 C7 C12 C11 177.2(2) no . . . .
C8 C7 C12 N1 -179.2(3) no . . . .
C8 C7 C12 C11 -0.2(4) no . . . .
C12 C7 C8 C9 0.7(4) no . . . .
C7 C8 C9 C10 -1.4(5) no . . . .
C8 C9 C10 C11 1.8(6) no . . . .
C9 C10 C11 C12 -1.3(5) no . . . .
C10 C11 C12 N1 179.3(3) no . . . .
C10 C11 C12 C7 0.5(5) no . . . .
N2 C13 C14 C15 177.4(3) no . . . .
N2 C13 C18 S1 -3.9(5) no . . . .
N2 C13 C18 C17 -178.9(3) no . . . .
C14 C13 C18 S1 174.9(3) no . . . .
C14 C13 C18 C17 -0.2(5) no . . . .
C18 C13 C14 C15 -1.3(5) no . . . .
C13 C14 C15 C16 1.9(7) no . . . .
C14 C15 C16 C17 -0.9(7) no . . . .
C15 C16 C17 C18 -0.5(7) no . . . .
C16 C17 C18 S1 -174.1(4) no . . . .
C16 C17 C18 C13 1.1(6) no . . . .
S1 C19 C20 C21 170.8(3) no . . . .
S1 C19 C24 N2 7.8(5) no . . . .
S1 C19 C24 C23 -170.6(3) no . . . .
C20 C19 C24 N2 -177.4(4) no . . . .
C20 C19 C24 C23 4.2(6) no . . . .
C24 C19 C20 C21 -4.3(7) no . . . .
C19 C20 C21 C22 0.7(8) no . . . .
C20 C21 C22 C23 2.9(9) no . . . .
C21 C22 C23 C24 -2.8(8) no . . . .
C22 C23 C24 N2 -179.2(4) no . . . .
C22 C23 C24 C19 -0.8(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N2 3.072(4) no . .
N1 C5 3.593(6) no . .
N1 C8 3.579(7) no . .
C1 C4 2.758(5) no . .
C1 C26 3.358(7) no . .
C2 C5 2.836(6) no . .
C2 C25 3.116(7) no . .
C3 C6 2.788(7) no . .
C3 C13 3.354(6) no . .
C3 C23 3.482(6) no . .
C3 C24 3.266(6) no . .
C4 C14 2.851(5) no . .
C4 C23 2.791(6) no . .
C5 C8 3.409(7) no . .
C5 C13 3.269(6) no . .
C5 C14 3.279(5) no . .
C5 C23 3.316(7) no . .
C5 C24 3.293(6) no . .
C7 C10 2.777(7) no . .
C8 C11 2.817(6) no . .
C9 C12 2.770(7) no . .
C11 C25 3.104(7) no . .
C12 C26 3.332(7) no . .
C13 C16 2.803(5) no . .
C13 C19 2.940(7) no . .
C14 C17 2.763(7) no . .
C15 C18 2.750(7) no . .
C18 C24 2.956(5) no . .
C19 C22 2.774(6) no . .
C20 C23 2.763(7) no . .
C21 C24 2.803(7) no . .
C3 C3 3.518(7) no . 2_776
C15 C22 3.509(8) no . 2_775
C22 C15 3.509(8) no . 2_775
S1 H17 2.7677 no . .
S1 H22 2.7847 no . .
N1 H11 2.7766 no . .
N1 H19 2.7476 no . .
N1 H29A 3.2844 no . .
N1 H29B 2.6770 no . .
N1 H29C 2.6755 no . .
N2 H10 2.6615 no . .
N2 H14 2.5547 no . .
N2 H15 2.6227 no . .
N2 H21 2.6120 no . .
C1 H10 3.2732 no . .
C1 H14 3.2219 no . .
C1 H23A 2.6413 no . .
C1 H23B 3.2479 no . .
C1 H29C 3.1703 no . .
C2 H23A 2.8230 no . .
C2 H29C 3.3150 no . .
C3 H10 3.2650 no . .
C3 H15 3.3367 no . .
C3 H21 3.0872 no . .
C4 H11 3.2700 no . .
C4 H15 2.5253 no . .
C4 H21 2.4483 no . .
C5 H14 3.2559 no . .
C5 H15 2.6845 no . .
C5 H18 3.2926 no . .
C5 H21 2.7426 no . .
C6 H11 3.3017 no . .
C6 H15 3.5737 no . .
C6 H18 2.8935 no . .
C6 H21 3.5486 no . .
C7 H10 2.8920 no . .
C7 H19 3.2917 no . .
C7 H24 3.2529 no . .
C8 H10 3.2951 no . .
C8 H20 3.2394 no . .
C9 H19 3.2591 no . .
C10 H18 3.2465 no . .
C11 H23B 2.8403 no . .
C11 H24 3.2514 no . .
C11 H29B 3.2510 no . .
C12 H18 3.2662 no . .
C12 H20 3.2160 no . .
C12 H23A 3.2406 no . .
C12 H23B 2.6538 no . .
C12 H29B 3.1456 no . .
C13 H10 3.2696 no . .
C13 H14 3.3827 no . .
C13 H17 3.2615 no . .
C13 H26 3.2478 no . .
C14 H10 3.2575 no . .
C14 H25 3.2311 no . .
C15 H17 3.2151 no . .
C16 H15 3.2258 no . .
C17 H26 3.2139 no . .
C18 H15 3.2417 no . .
C18 H25 3.2403 no . .
C19 H21 3.2563 no . .
C19 H28 3.2572 no . .
C20 H27 3.2059 no . .
C21 H21 3.2418 no . .
C22 H22 3.2022 no . .
C23 H10 3.3990 no . .
C23 H28 3.2502 no . .
C24 H10 3.3398 no . .
C24 H14 3.2795 no . .
C24 H22 3.2543 no . .
C24 H27 3.2560 no . .
C25 H11 2.9076 no . .
C25 H19 2.8913 no . .
C26 H11 3.4415 no . .
C26 H19 3.3788 no . .
H10 H15 2.7440 no . .
H10 H18 2.9285 no . .
H10 H21 2.9377 no . .
H11 H14 2.3230 no . .
H11 H23A 2.3950 no . .
H11 H29C 2.9771 no . .
H14 H21 3.4585 no . .
H15 H26 2.2928 no . .
H17 H25 2.3182 no . .
H18 H24 2.3251 no . .
H19 H20 2.3072 no . .
H19 H23B 2.4136 no . .
H19 H29B 2.8881 no . .
H20 H24 2.3019 no . .
H21 H27 2.3299 no . .
H22 H28 2.3072 no . .
H23A H29A 2.3042 no . .
H23A H29B 2.8003 no . .
H23A H29C 2.3214 no . .
H23B H29A 2.3053 no . .
H23B H29B 2.3202 no . .
H23B H29C 2.8003 no . .
H25 H26 2.2935 no . .
H27 H28 2.2884 no . .
S1 H10 3.3097 no . 2_775
S1 H17 3.3230 no . 2_785
S1 H18 3.4517 no . 1_565
S1 H18 3.1476 no . 2_775
S1 H23A 3.2653 no . 2_776
S1 H24 3.4903 no . 1_565
N2 H24 3.2915 no . 1_565
C1 H28 3.5661 no . 1_455
C1 H29C 3.5584 no . 2_676
C2 H14 3.0425 no . 2_776
C2 H29B 3.5738 no . 2_676
C2 H29C 3.2485 no . 2_676
C3 H11 3.3898 no . 2_776
C3 H14 3.0300 no . 2_776
C3 H20 3.2849 no . 1_565
C3 H24 3.5533 no . 1_565
C3 H29B 3.5134 no . 2_676
C5 H28 3.1297 no . 1_455
C6 H28 2.8731 no . 1_455
C7 H27 3.0754 no . 1_455
C7 H28 2.9458 no . 1_455
C8 H23A 3.4103 no . 2_766
C8 H23B 3.4978 no . 2_766
C8 H27 3.2499 no . 1_455
C8 H28 3.2627 no . 1_455
C9 H14 3.2289 no . 1_545
C9 H27 3.3157 no . 1_455
C10 H14 3.0783 no . 1_545
C10 H21 3.2282 no . 2_766
C10 H27 3.2411 no . 1_455
C10 H29B 3.2817 no . 2_666
C11 H21 3.0213 no . 2_766
C11 H27 3.0813 no . 1_455
C12 H27 2.9788 no . 1_455
C13 H24 3.0164 no . 1_565
C14 H22 3.3447 no . 1_455
C14 H24 3.5710 no . 1_565
C14 H29A 3.2611 no . 2_676
C15 H22 3.2356 no . 1_455
C15 H25 3.3838 no . 2_685
C16 H23B 3.3320 no . 1_564
C16 H25 3.5613 no . 2_685
C16 H26 3.5553 no . 2_685
C17 H10 3.0858 no . 2_775
C17 H23B 3.0407 no . 1_564
C18 H10 3.0210 no . 2_775
C18 H24 3.0787 no . 1_565
C19 H23A 3.1552 no . 2_776
C20 H15 3.4017 no . 1_655
C20 H22 3.5705 no . 2_875
C20 H23A 3.3752 no . 2_776
C20 H26 3.4786 no . 1_655
C20 H29A 3.1260 no . 2_776
C21 H15 3.4376 no . 1_655
C21 H22 3.5379 no . 2_875
C21 H26 3.2405 no . 2_775
C21 H29A 3.4737 no . 2_776
C21 H29C 3.5010 no . 2_776
C22 H19 3.5501 no . 2_766
C22 H26 3.2890 no . 2_775
C23 H11 3.2443 no . 2_776
C23 H19 3.2288 no . 2_766
C23 H20 3.4160 no . 2_766
C24 H11 3.2821 no . 2_776
C25 H17 3.1164 no . 1_546
C26 H20 3.4542 no . 2_666
C26 H25 3.5096 no . 1_546
H10 S1 3.3097 no . 2_775
H10 C17 3.0858 no . 2_775
H10 C18 3.0210 no . 2_775
H10 H17 3.0940 no . 2_775
H10 H28 3.2383 no . 1_455
H11 C3 3.3898 no . 2_776
H11 C23 3.2443 no . 2_776
H11 C24 3.2821 no . 2_776
H11 H14 2.8078 no . 2_776
H11 H20 3.5796 no . 1_565
H11 H21 3.4716 no . 2_776
H11 H29B 3.5136 no . 2_676
H11 H29C 3.3026 no . 2_676
H14 C2 3.0425 no . 2_776
H14 C3 3.0300 no . 2_776
H14 C9 3.2289 no . 1_565
H14 C10 3.0783 no . 1_565
H14 H11 2.8078 no . 2_776
H14 H14 2.7779 no . 2_776
H14 H20 2.5417 no . 1_565
H14 H24 2.8612 no . 1_565
H14 H29B 3.3880 no . 2_676
H15 C20 3.4017 no . 1_455
H15 C21 3.4376 no . 1_455
H15 H22 2.7838 no . 1_455
H15 H28 2.8674 no . 1_455
H15 H29A 2.8390 no . 2_676
H17 S1 3.3230 no . 2_785
H17 C25 3.1164 no . 1_564
H17 H10 3.0940 no . 2_775
H17 H18 2.9876 no . 2_775
H17 H23A 3.1149 no . 1_564
H17 H23B 2.3398 no . 1_564
H17 H29A 3.4108 no . 1_564
H18 S1 3.4517 no . 1_545
H18 S1 3.1476 no . 2_775
H18 H17 2.9876 no . 2_775
H18 H23A 3.3472 no . 2_766
H18 H23B 3.3241 no . 2_766
H18 H28 3.3432 no . 1_455
H19 C22 3.5501 no . 2_766
H19 C23 3.2288 no . 2_766
H19 H20 3.5418 no . 2_666
H19 H21 2.4598 no . 2_766
H19 H25 3.4862 no . 1_546
H19 H27 3.5495 no . 1_455
H19 H27 3.1060 no . 2_766
H20 C3 3.2849 no . 1_545
H20 C23 3.4160 no . 2_766
H20 C26 3.4542 no . 2_666
H20 H11 3.5796 no . 1_545
H20 H14 2.5417 no . 1_545
H20 H19 3.5418 no . 2_666
H20 H21 2.8336 no . 2_766
H20 H27 3.3344 no . 2_766
H20 H29B 2.5251 no . 2_666
H21 C10 3.2282 no . 2_766
H21 C11 3.0213 no . 2_766
H21 H11 3.4716 no . 2_776
H21 H19 2.4598 no . 2_766
H21 H20 2.8336 no . 2_766
H22 C14 3.3447 no . 1_655
H22 C15 3.2356 no . 1_655
H22 C20 3.5705 no . 2_875
H22 C21 3.5379 no . 2_875
H22 H15 2.7838 no . 1_655
H22 H22 3.3387 no . 2_875
H22 H23A 3.5731 no . 2_776
H22 H26 2.5536 no . 1_655
H22 H28 3.2967 no . 2_875
H22 H29A 2.8994 no . 2_776
H23A S1 3.2653 no . 2_776
H23A C8 3.4103 no . 2_766
H23A C19 3.1552 no . 2_776
H23A C20 3.3752 no . 2_776
H23A H17 3.1149 no . 1_546
H23A H18 3.3472 no . 2_766
H23A H22 3.5731 no . 2_776
H23B C8 3.4978 no . 2_766
H23B C16 3.3320 no . 1_546
H23B C17 3.0407 no . 1_546
H23B H17 2.3398 no . 1_546
H23B H18 3.3241 no . 2_766
H23B H25 2.9369 no . 1_546
H24 S1 3.4903 no . 1_545
H24 N2 3.2915 no . 1_545
H24 C3 3.5533 no . 1_545
H24 C13 3.0164 no . 1_545
H24 C14 3.5710 no . 1_545
H24 C18 3.0787 no . 1_545
H24 H14 2.8612 no . 1_545
H24 H25 3.3478 no . 2_675
H25 C15 3.3838 no . 2_685
H25 C16 3.5613 no . 2_685
H25 C26 3.5096 no . 1_564
H25 H19 3.4862 no . 1_564
H25 H23B 2.9369 no . 1_564
H25 H24 3.3478 no . 2_675
H25 H26 3.3963 no . 2_685
H25 H27 3.4723 no . 2_775
H25 H29A 3.0777 no . 1_564
H25 H29B 3.3618 no . 1_564
H26 C16 3.5553 no . 2_685
H26 C20 3.4786 no . 1_455
H26 C21 3.2405 no . 2_775
H26 C22 3.2890 no . 2_775
H26 H22 2.5536 no . 1_455
H26 H25 3.3963 no . 2_685
H26 H27 3.4893 no . 2_775
H26 H28 3.3770 no . 2_775
H26 H29A 3.4331 no . 2_676
H27 C7 3.0754 no . 1_655
H27 C8 3.2499 no . 1_655
H27 C9 3.3157 no . 1_655
H27 C10 3.2411 no . 1_655
H27 C11 3.0813 no . 1_655
H27 C12 2.9788 no . 1_655
H27 H19 3.5495 no . 1_655
H27 H19 3.1060 no . 2_766
H27 H20 3.3344 no . 2_766
H27 H25 3.4723 no . 2_775
H27 H26 3.4893 no . 2_775
H27 H29B 3.4955 no . 1_655
H28 C1 3.5661 no . 1_655
H28 C5 3.1297 no . 1_655
H28 C6 2.8731 no . 1_655
H28 C7 2.9458 no . 1_655
H28 C8 3.2627 no . 1_655
H28 H10 3.2383 no . 1_655
H28 H15 2.8674 no . 1_655
H28 H18 3.3432 no . 1_655
H28 H22 3.2967 no . 2_875
H28 H26 3.3770 no . 2_775
H28 H29A 3.4971 no . 2_776
H28 H29C 3.5759 no . 2_776
H29A C14 3.2611 no . 2_676
H29A C20 3.1260 no . 2_776
H29A C21 3.4737 no . 2_776
H29A H15 2.8390 no . 2_676
H29A H17 3.4108 no . 1_546
H29A H22 2.8994 no . 2_776
H29A H25 3.0777 no . 1_546
H29A H26 3.4331 no . 2_676
H29A H28 3.4971 no . 2_776
H29B C2 3.5738 no . 2_676
H29B C3 3.5134 no . 2_676
H29B C10 3.2817 no . 2_666
H29B H11 3.5136 no . 2_676
H29B H14 3.3880 no . 2_676
H29B H20 2.5251 no . 2_666
H29B H25 3.3618 no . 1_546
H29B H27 3.4955 no . 1_455
H29C C1 3.5584 no . 2_676
H29C C2 3.2485 no . 2_676
H29C C21 3.5010 no . 2_776
H29C H11 3.3026 no . 2_676
H29C H28 3.5759 no . 2_776
H29C H29C 2.8088 no . 2_676

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'10-(9-Ethyl-9H-carbazol-3-yl)-10H-phenothiazine '
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylphormamide and isopropanol'
_exptl_crystal_preparation       Luminescent
