# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jg88-150k
_database_code_depnum_ccdc_archive 'CCDC 1504530'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2015-03-25T14:45:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C33 H28 N4 O1 S1'
_chemical_formula_sum            'C33 H28 N4 O S'
_chemical_formula_weight         528.65

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5659(3)
_cell_length_b                   13.3660(4)
_cell_length_c                   20.8146(4)
_cell_angle_alpha                84.956(2)
_cell_angle_beta                 76.050(2)
_cell_angle_gamma                77.060(2)
_cell_volume                     2778.58(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11730
_cell_measurement_theta_min      4.052
_cell_measurement_theta_max      76.392

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3759
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.0157
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87281
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.199
_diffrn_reflns_number            27539
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         76.84
_diffrn_reflns_theta_full        72
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.99
_reflns_number_total             11378
_reflns_number_gt                9534
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+2.3696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11378
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1554
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.383

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 1.0333(2) -0.01135(18) 0.16742(11) 0.0306(5) Uani 1 d . . .
C2 C 0.9816(2) 0.05789(19) 0.12150(11) 0.0332(5) Uani 1 d . . .
C3 C 0.8530(2) 0.11729(19) 0.14717(11) 0.0338(5) Uani 1 d . . .
C4 C 0.8059(2) 0.09302(17) 0.21404(10) 0.0283(4) Uani 1 d . . .
C5 C 0.6804(2) 0.13833(17) 0.25862(10) 0.0279(4) Uani 1 d . . .
C6 C 0.6174(2) 0.24079(18) 0.24967(11) 0.0326(5) Uani 1 d . . .
H6 H 0.653 0.2792 0.2131 0.039 Uiso 1 calc R . .
C7 C 0.5033(2) 0.28606(17) 0.29410(11) 0.0316(5) Uani 1 d . . .
H7 H 0.4647 0.3547 0.2874 0.038 Uiso 1 calc R . .
C8 C 0.4445(2) 0.23004(17) 0.34915(10) 0.0268(4) Uani 1 d . . .
C9 C 0.5057(2) 0.12738(17) 0.35781(11) 0.0287(4) Uani 1 d . . .
H9 H 0.4681 0.0882 0.3935 0.034 Uiso 1 calc R . .
C10 C 0.6221(2) 0.08314(17) 0.31367(10) 0.0280(4) Uani 1 d . . .
H10 H 0.6621 0.015 0.321 0.034 Uiso 1 calc R . .
C11 C 0.2510(2) 0.37352(17) 0.37578(11) 0.0289(4) Uani 1 d . . .
C12 C 0.2051(2) 0.38410(19) 0.31794(12) 0.0349(5) Uani 1 d . . .
H12 H 0.2227 0.3282 0.2911 0.042 Uiso 1 calc R . .
C13 C 0.1330(3) 0.4782(2) 0.30020(14) 0.0439(6) Uani 1 d . . .
H13 H 0.1036 0.4854 0.261 0.053 Uiso 1 calc R . .
C14 C 0.1042(3) 0.5615(2) 0.34019(17) 0.0489(7) Uani 1 d . . .
H14 H 0.0579 0.6249 0.3275 0.059 Uiso 1 calc R . .
C15 C 0.1448(3) 0.5493(2) 0.39901(17) 0.0498(7) Uani 1 d . . .
H15 H 0.1223 0.6043 0.4269 0.06 Uiso 1 calc R . .
C16 C 0.2186(2) 0.45653(19) 0.41716(14) 0.0390(5) Uani 1 d . . .
H16 H 0.2465 0.4496 0.4567 0.047 Uiso 1 calc R . .
C17 C 0.2871(2) 0.23741(16) 0.45932(10) 0.0271(4) Uani 1 d . . .
C18 C 0.1524(2) 0.23755(17) 0.48349(11) 0.0302(4) Uani 1 d . . .
H18 H 0.0928 0.2611 0.4564 0.036 Uiso 1 calc R . .
C19 C 0.1067(2) 0.20276(18) 0.54784(12) 0.0330(5) Uani 1 d . . .
H19 H 0.0165 0.2035 0.564 0.04 Uiso 1 calc R . .
C20 C 0.1955(2) 0.16691(18) 0.58815(11) 0.0345(5) Uani 1 d . . .
H20 H 0.165 0.1433 0.6312 0.041 Uiso 1 calc R . .
C21 C 0.3301(2) 0.16638(17) 0.56401(11) 0.0322(5) Uani 1 d . . .
H21 H 0.3897 0.1421 0.591 0.039 Uiso 1 calc R . .
C22 C 0.3762(2) 0.20199(17) 0.49973(11) 0.0288(4) Uani 1 d . . .
H22 H 0.4664 0.2021 0.4838 0.035 Uiso 1 calc R . .
C23 C 1.0612(2) 0.0629(2) 0.05518(12) 0.0396(6) Uani 1 d . . .
C24 C 1.1608(2) -0.07851(19) 0.15262(12) 0.0339(5) Uani 1 d . . .
H24 H 1.2091 -0.0742 0.1091 0.041 Uiso 1 calc R . .
C25 C 1.2218(2) -0.14778(19) 0.19277(12) 0.0341(5) Uani 1 d . . .
C26 C 1.1633(2) -0.1642(2) 0.26118(13) 0.0398(5) Uani 1 d . . .
C27 C 1.3534(3) -0.2076(2) 0.16879(13) 0.0416(6) Uani 1 d . . .
C28 C 0.8222(3) 0.2189(2) 0.04890(12) 0.0397(5) Uani 1 d . . .
H28A H 0.8398 0.1616 0.0202 0.048 Uiso 1 calc R . .
H28B H 0.9047 0.2419 0.0446 0.048 Uiso 1 calc R . .
C29 C 0.7184(3) 0.3049(2) 0.02942(12) 0.0404(5) Uani 1 d . . .
H29A H 0.6999 0.3607 0.0593 0.049 Uiso 1 calc R . .
H29B H 0.6365 0.2808 0.0341 0.049 Uiso 1 calc R . .
C30 C 0.7609(3) 0.3447(2) -0.04057(13) 0.0454(6) Uani 1 d . . .
H30A H 0.7803 0.2884 -0.0703 0.055 Uiso 1 calc R . .
H30B H 0.8425 0.3691 -0.045 0.055 Uiso 1 calc R . .
C31 C 0.6574(3) 0.4307(2) -0.06159(13) 0.0493(7) Uani 1 d . . .
H31A H 0.6337 0.485 -0.0301 0.059 Uiso 1 calc R . .
H31B H 0.5777 0.405 -0.0599 0.059 Uiso 1 calc R . .
C32 C 0.7028(4) 0.4757(3) -0.13047(16) 0.0645(9) Uani 1 d . . .
H32A H 0.7834 0.5005 -0.1327 0.077 Uiso 1 calc R . .
H32B H 0.7243 0.4221 -0.1623 0.077 Uiso 1 calc R . .
C33 C 0.5982(4) 0.5629(4) -0.1491(2) 0.0965(18) Uani 1 d . . .
H33A H 0.5268 0.536 -0.1572 0.145 Uiso 1 calc R . .
H33B H 0.6373 0.5983 -0.1885 0.145 Uiso 1 calc R . .
H33C H 0.5641 0.6098 -0.1136 0.145 Uiso 1 calc R . .
C34 C 1.5031(2) 0.02391(18) 0.14787(11) 0.0315(5) Uani 1 d . . .
C35 C 1.4474(2) 0.09364(18) 0.10334(11) 0.0314(5) Uani 1 d . . .
C36 C 1.3172(2) 0.15007(18) 0.13156(11) 0.0314(5) Uani 1 d . . .
C37 C 1.2749(2) 0.12287(17) 0.19825(11) 0.0283(4) Uani 1 d . . .
C38 C 1.1514(2) 0.16042(17) 0.24724(11) 0.0285(4) Uani 1 d . . .
C39 C 1.0488(2) 0.24005(17) 0.23391(11) 0.0305(4) Uani 1 d . . .
H39 H 1.0557 0.2698 0.1914 0.037 Uiso 1 calc R . .
C40 C 0.9363(2) 0.27530(17) 0.28364(11) 0.0301(4) Uani 1 d . . .
H40 H 0.8696 0.3285 0.2738 0.036 Uiso 1 calc R . .
C41 C 0.9220(2) 0.23240(17) 0.34784(11) 0.0284(4) Uani 1 d . . .
C42 C 1.0232(2) 0.15168(17) 0.36119(11) 0.0307(4) Uani 1 d . . .
H42 H 1.0154 0.121 0.4034 0.037 Uiso 1 calc R . .
C43 C 1.1347(2) 0.11739(17) 0.31190(11) 0.0296(4) Uani 1 d . . .
H43 H 1.2009 0.0639 0.3219 0.036 Uiso 1 calc R . .
C44 C 0.7496(2) 0.37889(17) 0.39597(11) 0.0297(4) Uani 1 d . . .
C45 C 0.6138(2) 0.40883(19) 0.39937(13) 0.0363(5) Uani 1 d . . .
H45 H 0.5628 0.3597 0.4017 0.044 Uiso 1 calc R . .
C46 C 0.5542(3) 0.5129(2) 0.39926(14) 0.0416(6) Uani 1 d . . .
H46 H 0.4631 0.5332 0.4015 0.05 Uiso 1 calc R . .
C47 C 0.6294(3) 0.58602(19) 0.39591(13) 0.0391(5) Uani 1 d . . .
H47 H 0.5896 0.6555 0.3948 0.047 Uiso 1 calc R . .
C48 C 0.7638(3) 0.55576(19) 0.39415(14) 0.0398(6) Uani 1 d . . .
H48 H 0.8142 0.6049 0.3931 0.048 Uiso 1 calc R . .
C49 C 0.8244(2) 0.45180(18) 0.39391(12) 0.0349(5) Uani 1 d . . .
H49 H 0.9152 0.4317 0.3924 0.042 Uiso 1 calc R . .
C50 C 0.7696(2) 0.21359(17) 0.45689(11) 0.0279(4) Uani 1 d . . .
C51 C 0.7261(2) 0.26258(18) 0.51734(11) 0.0324(5) Uani 1 d . . .
H51 H 0.7262 0.3319 0.5186 0.039 Uiso 1 calc R . .
C52 C 0.6828(2) 0.20824(19) 0.57546(12) 0.0362(5) Uani 1 d . . .
H52 H 0.653 0.2414 0.6155 0.043 Uiso 1 calc R . .
C53 C 0.6839(2) 0.10472(19) 0.57391(12) 0.0373(5) Uani 1 d . . .
H53 H 0.656 0.068 0.6129 0.045 Uiso 1 calc R . .
C54 C 0.7266(2) 0.05608(18) 0.51423(12) 0.0356(5) Uani 1 d . . .
H54 H 0.7274 -0.0135 0.5132 0.043 Uiso 1 calc R . .
C55 C 0.7681(2) 0.10999(17) 0.45616(12) 0.0324(5) Uani 1 d . . .
H55 H 0.7954 0.0767 0.4162 0.039 Uiso 1 calc R . .
C56 C 1.5241(2) 0.09976(19) 0.03639(12) 0.0362(5) Uani 1 d . . .
C57 C 1.6325(2) -0.04209(18) 0.13177(11) 0.0327(5) Uani 1 d . . .
H57 H 1.6837 -0.0315 0.0897 0.039 Uiso 1 calc R . .
C58 C 1.6904(2) -0.11781(18) 0.16959(11) 0.0327(5) Uani 1 d . . .
C59 C 1.6272(2) -0.14887(19) 0.23471(12) 0.0368(5) Uani 1 d . . .
C60 C 1.8252(2) -0.1739(2) 0.14474(13) 0.0386(5) Uani 1 d . . .
C61 C 1.2889(2) 0.2556(2) 0.03379(12) 0.0390(5) Uani 1 d . . .
H61A H 1.31 0.1985 0.0046 0.047 Uiso 1 calc R . .
H61B H 1.3699 0.28 0.0311 0.047 Uiso 1 calc R . .
C62 C 1.1848(2) 0.3408(2) 0.01295(13) 0.0406(6) Uani 1 d . . .
H62A H 1.1589 0.3952 0.0444 0.049 Uiso 1 calc R . .
H62B H 1.1062 0.3147 0.013 0.049 Uiso 1 calc R . .
C63 C 1.2388(3) 0.3839(2) -0.05628(12) 0.0397(5) Uani 1 d . . .
H63A H 1.3148 0.4128 -0.0555 0.048 Uiso 1 calc R . .
H63B H 1.2695 0.3283 -0.0869 0.048 Uiso 1 calc R . .
C64 C 1.1349(3) 0.4664(2) -0.08117(14) 0.0471(6) Uani 1 d . . .
H64A H 1.1 0.5194 -0.0487 0.057 Uiso 1 calc R . .
H64B H 1.0615 0.436 -0.0843 0.057 Uiso 1 calc R . .
C65 C 1.1867(3) 0.5165(2) -0.14832(14) 0.0527(7) Uani 1 d . . .
H65A H 1.1171 0.5728 -0.1578 0.063 Uiso 1 calc R . .
H65B H 1.2617 0.5453 -0.1456 0.063 Uiso 1 calc R . .
C66 C 1.2301(5) 0.4442(3) -0.20489(16) 0.0749(11) Uani 1 d . . .
H66A H 1.3047 0.3917 -0.1981 0.112 Uiso 1 calc R . .
H66B H 1.2556 0.4817 -0.2457 0.112 Uiso 1 calc R . .
H66C H 1.1576 0.413 -0.2069 0.112 Uiso 1 calc R . .
N1 N 0.32970(18) 0.27822(14) 0.39369(9) 0.0290(4) Uani 1 d . . .
N2 N 1.1312(2) 0.0616(2) 0.00391(12) 0.0544(7) Uani 1 d . . .
N3 N 1.1160(3) -0.1765(2) 0.31620(12) 0.0575(7) Uani 1 d . . .
N4 N 1.4589(3) -0.2559(2) 0.15108(14) 0.0585(7) Uani 1 d . . .
N5 N 0.81029(19) 0.27138(14) 0.39788(10) 0.0320(4) Uani 1 d . . .
N6 N 1.5931(2) 0.09916(19) -0.01544(11) 0.0476(6) Uani 1 d . . .
N7 N 1.5769(3) -0.17286(19) 0.28725(11) 0.0481(6) Uani 1 d . . .
N8 N 1.9317(2) -0.2183(2) 0.12663(14) 0.0565(7) Uani 1 d . . .
O1 O 0.77374(19) 0.18770(17) 0.11569(9) 0.0506(5) Uani 1 d . . .
O2 O 1.23691(17) 0.22216(14) 0.10137(8) 0.0385(4) Uani 1 d . . .
S1 S 0.92055(5) -0.00140(4) 0.24282(3) 0.02942(13) Uani 1 d . . .
S2 S 1.39572(5) 0.02927(4) 0.22399(3) 0.03077(13) Uani 1 d . . .



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(3) . ?
C1 C24 1.422(3) . ?
C1 S1 1.721(2) . ?
C2 C3 1.415(3) . ?
C2 C23 1.438(3) . ?
C3 O1 1.349(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.460(3) . ?
C4 S1 1.718(2) . ?
C5 C10 1.397(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.93 . ?
C7 C8 1.405(3) . ?
C7 H7 0.93 . ?
C8 C9 1.396(3) . ?
C8 N1 1.400(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C12 1.387(3) . ?
C11 C16 1.395(3) . ?
C11 N1 1.430(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.93 . ?
C13 C14 1.383(4) . ?
C13 H13 0.93 . ?
C14 C15 1.377(5) . ?
C14 H14 0.93 . ?
C15 C16 1.384(4) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.390(3) . ?
C17 C18 1.390(3) . ?
C17 N1 1.431(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.93 . ?
C19 C20 1.386(4) . ?
C19 H19 0.93 . ?
C20 C21 1.388(3) . ?
C20 H20 0.93 . ?
C21 C22 1.390(3) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 N2 1.141(3) . ?
C24 C25 1.352(4) . ?
C24 H24 0.93 . ?
C25 C26 1.428(4) . ?
C25 C27 1.436(3) . ?
C26 N3 1.147(4) . ?
C27 N4 1.148(4) . ?
C28 O1 1.421(3) . ?
C28 C29 1.502(4) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.504(4) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.513(4) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.514(4) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.510(5) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C35 1.392(3) . ?
C34 C57 1.432(3) . ?
C34 S2 1.709(2) . ?
C35 C36 1.425(3) . ?
C35 C56 1.439(3) . ?
C36 O2 1.352(3) . ?
C36 C37 1.394(3) . ?
C37 C38 1.466(3) . ?
C37 S2 1.726(2) . ?
C38 C39 1.400(3) . ?
C38 C43 1.403(3) . ?
C39 C40 1.396(3) . ?
C39 H39 0.93 . ?
C40 C41 1.394(3) . ?
C40 H40 0.93 . ?
C41 C42 1.399(3) . ?
C41 N5 1.406(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 C49 1.378(3) . ?
C44 C45 1.386(3) . ?
C44 N5 1.438(3) . ?
C45 C46 1.393(4) . ?
C45 H45 0.93 . ?
C46 C47 1.379(4) . ?
C46 H46 0.93 . ?
C47 C48 1.379(4) . ?
C47 H47 0.93 . ?
C48 C49 1.394(3) . ?
C48 H48 0.93 . ?
C49 H49 0.93 . ?
C50 C55 1.390(3) . ?
C50 C51 1.398(3) . ?
C50 N5 1.420(3) . ?
C51 C52 1.388(3) . ?
C51 H51 0.93 . ?
C52 C53 1.384(4) . ?
C52 H52 0.93 . ?
C53 C54 1.382(4) . ?
C53 H53 0.93 . ?
C54 C55 1.381(3) . ?
C54 H54 0.93 . ?
C55 H55 0.93 . ?
C56 N6 1.147(3) . ?
C57 C58 1.354(4) . ?
C57 H57 0.93 . ?
C58 C59 1.430(3) . ?
C58 C60 1.446(3) . ?
C59 N7 1.147(3) . ?
C60 N8 1.139(4) . ?
C61 O2 1.451(3) . ?
C61 C62 1.509(3) . ?
C61 H61A 0.97 . ?
C61 H61B 0.97 . ?
C62 C63 1.529(3) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 C64 1.524(4) . ?
C63 H63A 0.97 . ?
C63 H63B 0.97 . ?
C64 C65 1.527(4) . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
C65 C66 1.508(5) . ?
C65 H65A 0.97 . ?
C65 H65B 0.97 . ?
C66 H66A 0.96 . ?
C66 H66B 0.96 . ?
C66 H66C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C24 123.8(2) . . ?
C2 C1 S1 109.63(16) . . ?
C24 C1 S1 126.53(19) . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 C23 118.6(2) . . ?
C3 C2 C23 127.2(2) . . ?
O1 C3 C4 119.0(2) . . ?
O1 C3 C2 129.1(2) . . ?
C4 C3 C2 111.8(2) . . ?
C3 C4 C5 128.7(2) . . ?
C3 C4 S1 110.91(16) . . ?
C5 C4 S1 120.34(16) . . ?
C10 C5 C6 117.32(19) . . ?
C10 C5 C4 121.5(2) . . ?
C6 C5 C4 121.1(2) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 N1 122.3(2) . . ?
C9 C8 C7 117.88(19) . . ?
N1 C8 C7 119.8(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C12 C11 C16 119.5(2) . . ?
C12 C11 N1 120.7(2) . . ?
C16 C11 N1 119.8(2) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 119.9(2) . . ?
C22 C17 N1 121.46(19) . . ?
C18 C17 N1 118.6(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.7(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N2 C23 C2 175.2(3) . . ?
C25 C24 C1 129.2(2) . . ?
C25 C24 H24 115.4 . . ?
C1 C24 H24 115.4 . . ?
C24 C25 C26 123.2(2) . . ?
C24 C25 C27 121.0(2) . . ?
C26 C25 C27 115.7(2) . . ?
N3 C26 C25 179.4(3) . . ?
N4 C27 C25 178.4(3) . . ?
O1 C28 C29 108.4(2) . . ?
O1 C28 H28A 110 . . ?
C29 C28 H28A 110 . . ?
O1 C28 H28B 110 . . ?
C29 C28 H28B 110 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C30 112.6(2) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 113.6(2) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113.9(2) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.4(3) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C57 124.4(2) . . ?
C35 C34 S2 110.37(16) . . ?
C57 C34 S2 125.20(18) . . ?
C34 C35 C36 113.5(2) . . ?
C34 C35 C56 118.2(2) . . ?
C36 C35 C56 128.3(2) . . ?
O2 C36 C37 120.26(19) . . ?
O2 C36 C35 127.8(2) . . ?
C37 C36 C35 111.9(2) . . ?
C36 C37 C38 131.5(2) . . ?
C36 C37 S2 110.67(16) . . ?
C38 C37 S2 117.84(17) . . ?
C39 C38 C43 117.15(19) . . ?
C39 C38 C37 123.6(2) . . ?
C43 C38 C37 119.2(2) . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 118.17(19) . . ?
C40 C41 N5 120.5(2) . . ?
C42 C41 N5 121.3(2) . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 122.3(2) . . ?
C42 C43 H43 118.8 . . ?
C38 C43 H43 118.8 . . ?
C49 C44 C45 120.1(2) . . ?
C49 C44 N5 120.3(2) . . ?
C45 C44 N5 119.6(2) . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.7(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 119.9(2) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C55 C50 C51 118.8(2) . . ?
C55 C50 N5 121.85(19) . . ?
C51 C50 N5 119.3(2) . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.6(2) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
N6 C56 C35 174.6(3) . . ?
C58 C57 C34 128.7(2) . . ?
C58 C57 H57 115.6 . . ?
C34 C57 H57 115.6 . . ?
C57 C58 C59 124.5(2) . . ?
C57 C58 C60 120.2(2) . . ?
C59 C58 C60 115.3(2) . . ?
N7 C59 C58 179.2(3) . . ?
N8 C60 C58 178.4(3) . . ?
O2 C61 C62 108.69(19) . . ?
O2 C61 H61A 110 . . ?
C62 C61 H61A 110 . . ?
O2 C61 H61B 110 . . ?
C62 C61 H61B 110 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 110.6(2) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 112.7(2) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 114.6(2) . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64B 108.6 . . ?
C65 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C64 114.1(3) . . ?
C66 C65 H65A 108.7 . . ?
C64 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C64 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C8 N1 C11 120.76(18) . . ?
C8 N1 C17 122.53(18) . . ?
C11 N1 C17 116.68(17) . . ?
C41 N5 C50 122.29(18) . . ?
C41 N5 C44 119.32(18) . . ?
C50 N5 C44 117.33(17) . . ?
C3 O1 C28 120.21(19) . . ?
C36 O2 C61 118.71(18) . . ?
C4 S1 C1 93.46(11) . . ?
C34 S2 C37 93.51(11) . . ?
