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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1471166'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Hamada_167_19_10_15
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 Cl4 N5 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         623.30

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2707(5)
_cell_length_b                   26.2035(8)
_cell_length_c                   12.8526(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.014(2)
_cell_angle_gamma                90
_cell_volume                     5759.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4452
_cell_measurement_theta_min      3.0857
_cell_measurement_theta_max      49.1995
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Flake
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544

_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            36273
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_av_sigmaI/netI    0.1551
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_full        66.62
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_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.
;

_reflns_number_total             9976
_reflns_number_gt                4495
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.3199
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         9976
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1635P)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_ls_shift/su_mean         0.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.633
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl2 0.95438(14) 0.84265(12) 0.4321(2) 0.1108(10) Uani d . 1 . .
Cl Cl4 0.58182(19) 0.51517(11) 0.6658(2) 0.1272(12) Uani d . 1 . .
Cl Cl1 0.40923(18) 0.95281(9) 0.5437(3) 0.1256(11) Uani d . 1 . .
Cl Cl3 0.76453(16) 0.53056(10) -0.02984(19) 0.1038(9) Uani d . 1 . .
Cl Cl6 1.22852(15) 0.10924(12) 0.1201(2) 0.1224(11) Uani d . 1 . .
Cl Cl8 0.8459(3) 0.51673(10) -0.2975(3) 0.1692(17) Uani d . 1 . .
Cl Cl5 0.70345(14) 0.02127(8) -0.17472(18) 0.0894(7) Uani d . 1 . .
Cl Cl7 0.96342(19) 0.52799(9) 0.3690(2) 0.1169(10) Uani d . 1 . .
O O1 0.6834(3) 0.7753(2) 0.0386(4) 0.0720(15) Uani d . 1 . .
O O2 0.4020(3) 0.70449(17) 0.3992(3) 0.0549(12) Uani d . 1 . .
O O3 0.9821(3) 0.2623(2) 0.3268(4) 0.0741(16) Uani d . 1 . .
O O4 0.7235(3) 0.28718(17) -0.1690(3) 0.0520(12) Uani d . 1 . .
N N4 0.5602(3) 0.6802(2) 0.1447(4) 0.0466(14) Uani d . 1 . .
N N5 0.5325(3) 0.6664(2) 0.2333(4) 0.0502(14) Uani d . 1 . .
N N3 0.5788(3) 0.79928(19) 0.2380(4) 0.0434(13) Uani d . 1 . .
N N2 0.5082(3) 0.7923(2) 0.2707(4) 0.0444(13) Uani d . 1 . .
N N1 0.4640(3) 0.7438(2) 0.1156(4) 0.0513(15) Uani d . 1 . .
H H1 0.4258 0.7475 0.0655 0.062 Uiso calc R 1 . .
N N9 0.8544(3) 0.33692(19) 0.1500(4) 0.0418(13) Uani d . 1 . .
N N10 0.8312(3) 0.3431(2) 0.0480(4) 0.0415(13) Uani d . 1 . .
N N8 0.8780(3) 0.2102(2) 0.1045(4) 0.0434(13) Uani d . 1 . .
N N7 0.8104(3) 0.21382(19) 0.0386(4) 0.0419(13) Uani d . 1 . .
N N6 0.7606(3) 0.27298(19) 0.1549(4) 0.0385(12) Uani d . 1 . .
H H6 0.7208 0.2721 0.1883 0.046 Uiso calc R 1 . .
C C13 0.8725(4) 0.8257(3) 0.3487(6) 0.062(2) Uani d . 1 . .
C C14 0.8612(5) 0.8457(3) 0.2490(7) 0.073(2) Uani d . 1 . .
H H14 0.897 0.8688 0.2285 0.088 Uiso calc R 1 . .
C C15 0.7966(4) 0.8313(3) 0.1789(6) 0.062(2) Uani d . 1 . .
H H15 0.7895 0.8442 0.1108 0.074 Uiso calc R 1 . .
C C10 0.7423(4) 0.7975(3) 0.2107(5) 0.0487(17) Uani d . 1 . .
C C9 0.6752(4) 0.7810(3) 0.1296(5) 0.0512(17) Uani d . 1 . .
C C8 0.5995(4) 0.7690(2) 0.1649(5) 0.0459(16) Uani d . 1 . .
C C16 0.5442(4) 0.7312(3) 0.1038(5) 0.0475(17) Uani d . 1 . .
H H16 0.5507 0.7322 0.0293 0.057 Uiso calc R 1 . .
C C23 0.4886(4) 0.6992(2) 0.2762(4) 0.0420(15) Uani d . 1 . .
C C24 0.4574(4) 0.6817(3) 0.3702(5) 0.0453(16) Uani d . 1 . .
C C25 0.4914(4) 0.6375(2) 0.4340(5) 0.0416(15) Uani d . 1 . .
C C26 0.4417(4) 0.6106(3) 0.4902(5) 0.0567(19) Uani d . 1 . .
H H26 0.3887 0.6186 0.4813 0.068 Uiso calc R 1 . .
C C27 0.4699(5) 0.5722(3) 0.5591(6) 0.075(2) Uani d . 1 . .
H H27 0.4353 0.5541 0.5947 0.089 Uiso calc R 1 . .
C C28 0.5478(5) 0.5603(3) 0.5757(6) 0.070(2) Uani d . 1 . .
C C12 0.8199(4) 0.7918(3) 0.3800(6) 0.0579(19) Uani d . 1 . .
H H12 0.8288 0.7776 0.4469 0.07 Uiso calc R 1 . .
C C11 0.7529(4) 0.7787(3) 0.3116(5) 0.0524(18) Uani d . 1 . .
H H11 0.7156 0.7573 0.334 0.063 Uiso calc R 1 . .
C C2 0.4818(3) 0.8326(2) 0.3306(4) 0.0386(15) Uani d . 1 . .
C C3 0.4240(4) 0.8229(2) 0.3932(5) 0.0480(17) Uani d . 1 . .
H H3 0.401 0.7908 0.393 0.058 Uiso calc R 1 . .
C C4 0.4012(4) 0.8610(3) 0.4554(5) 0.0578(19) Uani d . 1 . .
H H4 0.3616 0.8547 0.496 0.069 Uiso calc R 1 . .
C C5 0.4350(4) 0.9078(3) 0.4588(6) 0.0591(19) Uani d . 1 . .
C C6 0.4898(4) 0.9183(3) 0.3930(6) 0.063(2) Uani d . 1 . .
H H6A 0.511 0.9508 0.3918 0.075 Uiso calc R 1 . .
C C7 0.5130(4) 0.8808(2) 0.3292(5) 0.0530(18) Uani d . 1 . .
H H7 0.55 0.8881 0.2851 0.064 Uiso calc R 1 . .
C C1 0.4598(4) 0.7490(2) 0.2260(4) 0.0392(15) Uani d . 1 . .
H H1A 0.4053 0.7545 0.2367 0.047 Uiso calc R 1 . .
C C17 0.6090(4) 0.6438(3) 0.1021(5) 0.0466(17) Uani d . 1 . .
C C22 0.6176(5) 0.5961(3) 0.1443(6) 0.075(2) Uani d . 1 . .
H H22 0.5917 0.5871 0.2003 0.09 Uiso calc R 1 . .
C C21 0.6657(5) 0.5607(3) 0.1030(6) 0.083(3) Uani d . 1 . .
H H21 0.6707 0.5279 0.1309 0.099 Uiso calc R 1 . .
C C20 0.7059(4) 0.5739(3) 0.0210(5) 0.066(2) Uani d . 1 . .
C C19 0.6958(4) 0.6214(3) -0.0197(6) 0.062(2) Uani d . 1 . .
H H19 0.7217 0.6305 -0.0757 0.074 Uiso calc R 1 . .
C C18 0.6482(4) 0.6566(3) 0.0192(5) 0.0576(19) Uani d . 1 . .
H H18 0.6425 0.689 -0.0102 0.069 Uiso calc R 1 . .
C C29 0.5979(5) 0.5877(4) 0.5211(6) 0.077(2) Uani d . 1 . .
H H29 0.651 0.58 0.5317 0.093 Uiso calc R 1 . .
C C30 0.5707(4) 0.6264(3) 0.4507(5) 0.064(2) Uani d . 1 . .
H H30 0.6053 0.6446 0.4154 0.077 Uiso calc R 1 . .
C C43 1.1549(5) 0.1465(3) 0.1546(7) 0.071(2) Uani d . 1 . .
C C42 1.1014(4) 0.1676(3) 0.0765(6) 0.063(2) Uani d . 1 . .
H H42 1.1059 0.1615 0.0064 0.075 Uiso calc R 1 . .
C C41 1.0406(4) 0.1981(3) 0.1026(5) 0.0534(18) Uani d . 1 . .
H H41 1.0043 0.2119 0.0498 0.064 Uiso calc R 1 . .
C C40 1.0345(4) 0.2077(3) 0.2066(5) 0.0503(17) Uani d . 1 . .
C C39 0.9722(4) 0.2404(3) 0.2425(5) 0.0489(17) Uani d . 1 . .
C C38 0.8969(4) 0.2471(2) 0.1720(5) 0.0417(15) Uani d . 1 . .
C C46 0.8400(4) 0.2875(2) 0.1976(4) 0.0389(14) Uani d . 1 . .
H H46 0.8439 0.2913 0.274 0.047 Uiso calc R 1 . .
C C53 0.7939(4) 0.3064(2) -0.0046(4) 0.0381(14) Uani d . 1 . .
C C54 0.7686(4) 0.3165(2) -0.1153(5) 0.0421(15) Uani d . 1 . .
C C55 0.7932(4) 0.3649(2) -0.1629(4) 0.0453(16) Uani d . 1 . .
C C56 0.8687(5) 0.3840(3) -0.1465(6) 0.074(2) Uani d . 1 . .
H H56 0.9081 0.3654 -0.1066 0.089 Uiso calc R 1 . .
C C57 0.8857(6) 0.4301(4) -0.1887(7) 0.100(4) Uani d . 1 . .
H H57 0.9367 0.4423 -0.1782 0.12 Uiso calc R 1 . .
C C58 0.8289(8) 0.4576(3) -0.2454(8) 0.090(3) Uani d . 1 . .
C C32 0.7849(4) 0.1677(2) -0.0124(4) 0.0400(15) Uani d . 1 . .
C C33 0.7292(4) 0.1694(2) -0.1033(5) 0.0478(17) Uani d . 1 . .
H H33 0.7083 0.2004 -0.1293 0.057 Uiso calc R 1 . .
C C34 0.7061(4) 0.1236(3) -0.1536(5) 0.0510(17) Uani d . 1 . .
H H34 0.6704 0.1242 -0.2149 0.061 Uiso calc R 1 . .
C C35 0.7352(4) 0.0780(3) -0.1143(5) 0.0556(19) Uani d . 1 . .
C C36 0.7908(5) 0.0766(3) -0.0262(6) 0.065(2) Uani d . 1 . .
H H36 0.812 0.0456 -0.0014 0.078 Uiso calc R 1 . .
C C37 0.8149(4) 0.1215(3) 0.0252(5) 0.0554(18) Uani d . 1 . .
H H37 0.8516 0.1205 0.0854 0.067 Uiso calc R 1 . .
C C31 0.7613(4) 0.2603(2) 0.0454(4) 0.0370(14) Uani d . 1 . .
H H31 0.7078 0.2536 0.0116 0.044 Uiso calc R 1 . .
C C59 0.7543(7) 0.4396(3) -0.2650(8) 0.097(3) Uani d . 1 . .
H H59 0.7156 0.4587 -0.305 0.117 Uiso calc R 1 . .
C C60 0.7366(5) 0.3926(3) -0.2249(6) 0.066(2) Uani d . 1 . .
H H60 0.6861 0.3796 -0.2399 0.079 Uiso calc R 1 . .
C C47 0.8807(4) 0.3826(2) 0.2046(5) 0.0436(16) Uani d . 1 . .
C C48 0.9281(4) 0.3798(3) 0.3025(5) 0.0533(18) Uani d . 1 . .
H H48 0.9423 0.3484 0.333 0.064 Uiso calc R 1 . .
C C49 0.9531(5) 0.4247(3) 0.3525(6) 0.067(2) Uani d . 1 . .
H H49 0.984 0.4235 0.4178 0.081 Uiso calc R 1 . .
C C50 0.9326(5) 0.4718(3) 0.3060(6) 0.066(2) Uani d . 1 . .
C C51 0.8862(5) 0.4734(3) 0.2112(6) 0.075(2) Uani d . 1 . .
H H51 0.8715 0.5048 0.1807 0.09 Uiso calc R 1 . .
C C52 0.8610(5) 0.4293(3) 0.1603(6) 0.066(2) Uani d . 1 . .
H H52 0.8302 0.431 0.095 0.08 Uiso calc R 1 . .
C C45 1.0896(4) 0.1873(3) 0.2846(6) 0.065(2) Uani d . 1 . .
H H45 1.0862 0.1941 0.3548 0.078 Uiso calc R 1 . .
C C44 1.1494(5) 0.1568(3) 0.2582(7) 0.074(2) Uani d . 1 . .
H H44 1.186 0.1432 0.3108 0.088 Uiso calc R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl2 C13 . 1.710(8) ?
Cl4 C28 . 1.701(8) ?
Cl1 C5 . 1.708(7) ?
Cl3 C20 . 1.710(7) ?
Cl6 C43 . 1.711(8) ?
Cl8 C58 . 1.729(9) ?
Cl5 C35 . 1.731(7) ?
Cl7 C50 . 1.728(7) ?
O1 C9 . 1.207(7) ?
O2 C24 . 1.229(7) ?
O3 C39 . 1.218(7) ?
O4 C54 . 1.234(7) ?
N4 N5 . 1.345(6) ?
N4 C17 . 1.433(8) ?
N4 C16 . 1.448(8) ?
N5 C23 . 1.319(8) ?
N3 C8 . 1.317(7) ?
N3 N2 . 1.357(6) ?
N2 C2 . 1.420(7) ?
N2 C1 . 1.477(7) ?
N1 C1 . 1.437(7) ?
N1 C16 . 1.452(8) ?
N1 H1 . 0.86 ?
N9 N10 . 1.326(6) ?
N9 C47 . 1.429(8) ?
N9 C46 . 1.469(7) ?
N10 C53 . 1.294(7) ?
N8 C38 . 1.310(7) ?
N8 N7 . 1.346(7) ?
N7 C32 . 1.416(7) ?
N7 C31 . 1.493(7) ?
N6 C31 . 1.448(7) ?
N6 C46 . 1.455(7) ?
N6 H6 . 0.86 ?
C13 C12 . 1.370(10) ?
C13 C14 . 1.372(10) ?
C14 C15 . 1.385(10) ?
C14 H14 . 0.93 ?
C15 C10 . 1.392(9) ?
C15 H15 . 0.93 ?
C10 C11 . 1.375(9) ?
C10 C9 . 1.510(9) ?
C9 C8 . 1.476(9) ?
C8 C16 . 1.518(8) ?
C16 H16 . 0.98 ?
C23 C24 . 1.464(8) ?
C23 C1 . 1.508(8) ?
C24 C25 . 1.492(9) ?
C25 C26 . 1.386(9) ?
C25 C30 . 1.388(9) ?
C26 C27 . 1.385(10) ?
C26 H26 . 0.93 ?
C27 C28 . 1.369(10) ?
C27 H27 . 0.93 ?
C28 C29 . 1.386(11) ?
C12 C11 . 1.396(9) ?
C12 H12 . 0.93 ?
C11 H11 . 0.93 ?
C2 C7 . 1.375(8) ?
C2 C3 . 1.390(8) ?
C3 C4 . 1.372(9) ?
C3 H3 . 0.93 ?
C4 C5 . 1.356(9) ?
C4 H4 . 0.93 ?
C5 C6 . 1.381(9) ?
C6 C7 . 1.374(9) ?
C6 H6A . 0.93 ?
C7 H7 . 0.93 ?
C1 H1A . 0.98 ?
C17 C22 . 1.363(10) ?
C17 C18 . 1.381(8) ?
C22 C21 . 1.397(10) ?
C22 H22 . 0.93 ?
C21 C20 . 1.385(9) ?
C21 H21 . 0.93 ?
C20 C19 . 1.351(10) ?
C19 C18 . 1.375(9) ?
C19 H19 . 0.93 ?
C18 H18 . 0.93 ?
C29 C30 . 1.397(10) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C43 C44 . 1.374(10) ?
C43 C42 . 1.381(10) ?
C42 C41 . 1.397(9) ?
C42 H42 . 0.93 ?
C41 C40 . 1.379(9) ?
C41 H41 . 0.93 ?
C40 C45 . 1.389(9) ?
C40 C39 . 1.497(9) ?
C39 C38 . 1.488(8) ?
C38 C46 . 1.510(8) ?
C46 H46 . 0.98 ?
C53 C54 . 1.453(8) ?
C53 C31 . 1.515(8) ?
C54 C55 . 1.494(8) ?
C55 C60 . 1.379(9) ?
C55 C56 . 1.385(9) ?
C56 C57 . 1.374(12) ?
C56 H56 . 0.93 ?
C57 C58 . 1.346(13) ?
C57 H57 . 0.93 ?
C58 C59 . 1.363(13) ?
C32 C37 . 1.376(8) ?
C32 C33 . 1.407(8) ?
C33 C34 . 1.395(8) ?
C33 H33 . 0.93 ?
C34 C35 . 1.366(9) ?
C34 H34 . 0.93 ?
C35 C36 . 1.378(9) ?
C36 C37 . 1.385(9) ?
C36 H36 . 0.93 ?
C37 H37 . 0.93 ?
C31 H31 . 0.98 ?
C59 C60 . 1.386(11) ?
C59 H59 . 0.93 ?
C60 H60 . 0.93 ?
C47 C52 . 1.373(9) ?
C47 C48 . 1.403(9) ?
C48 C49 . 1.381(9) ?
C48 H48 . 0.93 ?
C49 C50 . 1.397(10) ?
C49 H49 . 0.93 ?
C50 C51 . 1.362(10) ?
C51 C52 . 1.369(9) ?
C51 H51 . 0.93 ?
C52 H52 . 0.93 ?
C45 C44 . 1.385(10) ?
C45 H45 . 0.93 ?
C44 H44 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 N4 C17 . . 116.2(5) ?
N5 N4 C16 . . 118.9(5) ?
C17 N4 C16 . . 124.7(5) ?
C23 N5 N4 . . 118.1(5) ?
C8 N3 N2 . . 119.0(5) ?
N3 N2 C2 . . 116.0(5) ?
N3 N2 C1 . . 117.9(5) ?
C2 N2 C1 . . 125.1(5) ?
C1 N1 C16 . . 107.8(5) ?
C1 N1 H1 . . 126.1 ?
C16 N1 H1 . . 126.1 ?
N10 N9 C47 . . 114.5(5) ?
N10 N9 C46 . . 118.3(5) ?
C47 N9 C46 . . 126.5(5) ?
C53 N10 N9 . . 119.1(5) ?
C38 N8 N7 . . 118.7(5) ?
N8 N7 C32 . . 114.7(5) ?
N8 N7 C31 . . 118.0(5) ?
C32 N7 C31 . . 125.5(5) ?
C31 N6 C46 . . 107.0(4) ?
C31 N6 H6 . . 126.5 ?
C46 N6 H6 . . 126.5 ?
C12 C13 C14 . . 120.5(7) ?
C12 C13 Cl2 . . 120.6(6) ?
C14 C13 Cl2 . . 118.9(6) ?
C13 C14 C15 . . 120.0(7) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C10 . . 119.8(7) ?
C14 C15 H15 . . 120.1 ?
C10 C15 H15 . . 120.1 ?
C11 C10 C15 . . 119.9(7) ?
C11 C10 C9 . . 122.4(6) ?
C15 C10 C9 . . 117.6(6) ?
O1 C9 C8 . . 120.0(6) ?
O1 C9 C10 . . 121.5(6) ?
C8 C9 C10 . . 118.5(6) ?
N3 C8 C9 . . 115.6(6) ?
N3 C8 C16 . . 123.3(6) ?
C9 C8 C16 . . 120.1(5) ?
N4 C16 N1 . . 108.0(5) ?
N4 C16 C8 . . 109.9(5) ?
N1 C16 C8 . . 109.8(5) ?
N4 C16 H16 . . 109.7 ?
N1 C16 H16 . . 109.7 ?
C8 C16 H16 . . 109.7 ?
N5 C23 C24 . . 116.0(6) ?
N5 C23 C1 . . 124.1(5) ?
C24 C23 C1 . . 119.2(6) ?
O2 C24 C23 . . 119.2(6) ?
O2 C24 C25 . . 118.3(5) ?
C23 C24 C25 . . 122.5(6) ?
C26 C25 C30 . . 118.9(6) ?
C26 C25 C24 . . 117.1(6) ?
C30 C25 C24 . . 123.4(6) ?
C27 C26 C25 . . 121.0(7) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C28 C27 C26 . . 121.0(7) ?
C28 C27 H27 . . 119.5 ?
C26 C27 H27 . . 119.5 ?
C27 C28 C29 . . 118.2(7) ?
C27 C28 Cl4 . . 120.1(7) ?
C29 C28 Cl4 . . 121.6(7) ?
C13 C12 C11 . . 120.0(7) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C10 C11 C12 . . 119.6(6) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C7 C2 C3 . . 119.4(6) ?
C7 C2 N2 . . 121.3(6) ?
C3 C2 N2 . . 119.3(5) ?
C4 C3 C2 . . 119.4(6) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 121.4(7) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.2(6) ?
C4 C5 Cl1 . . 119.7(6) ?
C6 C5 Cl1 . . 121.1(5) ?
C7 C6 C5 . . 120.4(7) ?
C7 C6 H6A . . 119.8 ?
C5 C6 H6A . . 119.8 ?
C6 C7 C2 . . 120.0(6) ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
N1 C1 N2 . . 110.7(5) ?
N1 C1 C23 . . 106.3(5) ?
N2 C1 C23 . . 111.2(5) ?
N1 C1 H1A . . 109.5 ?
N2 C1 H1A . . 109.5 ?
C23 C1 H1A . . 109.5 ?
C22 C17 C18 . . 119.5(6) ?
C22 C17 N4 . . 119.8(6) ?
C18 C17 N4 . . 120.7(6) ?
C17 C22 C21 . . 119.7(7) ?
C17 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C20 C21 C22 . . 120.7(8) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.7 ?
C19 C20 C21 . . 118.2(7) ?
C19 C20 Cl3 . . 121.0(6) ?
C21 C20 Cl3 . . 120.7(7) ?
C20 C19 C18 . . 122.0(7) ?
C20 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
C19 C18 C17 . . 119.9(7) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C28 C29 C30 . . 121.8(8) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C25 C30 C29 . . 119.1(7) ?
C25 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
C44 C43 C42 . . 119.7(7) ?
C44 C43 Cl6 . . 121.1(7) ?
C42 C43 Cl6 . . 119.1(7) ?
C43 C42 C41 . . 120.3(7) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C40 C41 C42 . . 119.9(6) ?
C40 C41 H41 . . 120.1 ?
C42 C41 H41 . . 120.1 ?
C41 C40 C45 . . 119.5(6) ?
C41 C40 C39 . . 123.9(6) ?
C45 C40 C39 . . 116.6(6) ?
O3 C39 C38 . . 119.2(6) ?
O3 C39 C40 . . 121.8(6) ?
C38 C39 C40 . . 119.0(6) ?
N8 C38 C39 . . 115.6(6) ?
N8 C38 C46 . . 123.4(5) ?
C39 C38 C46 . . 119.4(6) ?
N6 C46 N9 . . 106.1(5) ?
N6 C46 C38 . . 110.1(5) ?
N9 C46 C38 . . 112.0(5) ?
N6 C46 H46 . . 109.5 ?
N9 C46 H46 . . 109.5 ?
C38 C46 H46 . . 109.5 ?
N10 C53 C54 . . 115.9(5) ?
N10 C53 C31 . . 124.0(5) ?
C54 C53 C31 . . 118.8(5) ?
O4 C54 C53 . . 120.9(6) ?
O4 C54 C55 . . 119.5(5) ?
C53 C54 C55 . . 119.4(6) ?
C60 C55 C56 . . 118.3(7) ?
C60 C55 C54 . . 117.7(7) ?
C56 C55 C54 . . 124.0(6) ?
C57 C56 C55 . . 120.5(8) ?
C57 C56 H56 . . 119.8 ?
C55 C56 H56 . . 119.8 ?
C58 C57 C56 . . 120.3(9) ?
C58 C57 H57 . . 119.8 ?
C56 C57 H57 . . 119.8 ?
C57 C58 C59 . . 120.9(8) ?
C57 C58 Cl8 . . 122.6(10) ?
C59 C58 Cl8 . . 116.5(9) ?
C37 C32 C33 . . 120.0(6) ?
C37 C32 N7 . . 120.7(6) ?
C33 C32 N7 . . 119.2(6) ?
C34 C33 C32 . . 118.4(6) ?
C34 C33 H33 . . 120.8 ?
C32 C33 H33 . . 120.8 ?
C35 C34 C33 . . 121.0(6) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 120.4(7) ?
C34 C35 Cl5 . . 120.5(6) ?
C36 C35 Cl5 . . 119.1(6) ?
C35 C36 C37 . . 119.9(7) ?
C35 C36 H36 . . 120.1 ?
C37 C36 H36 . . 120.1 ?
C32 C37 C36 . . 120.4(6) ?
C32 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
N6 C31 N7 . . 109.0(4) ?
N6 C31 C53 . . 106.4(5) ?
N7 C31 C53 . . 112.2(5) ?
N6 C31 H31 . . 109.7 ?
N7 C31 H31 . . 109.7 ?
C53 C31 H31 . . 109.7 ?
C58 C59 C60 . . 119.4(9) ?
C58 C59 H59 . . 120.3 ?
C60 C59 H59 . . 120.3 ?
C55 C60 C59 . . 120.5(8) ?
C55 C60 H60 . . 119.8 ?
C59 C60 H60 . . 119.8 ?
C52 C47 C48 . . 119.9(6) ?
C52 C47 N9 . . 119.9(6) ?
C48 C47 N9 . . 120.2(6) ?
C49 C48 C47 . . 118.6(7) ?
C49 C48 H48 . . 120.7 ?
C47 C48 H48 . . 120.7 ?
C48 C49 C50 . . 120.6(7) ?
C48 C49 H49 . . 119.7 ?
C50 C49 H49 . . 119.7 ?
C51 C50 C49 . . 119.5(7) ?
C51 C50 Cl7 . . 119.9(6) ?
C49 C50 Cl7 . . 120.6(6) ?
C50 C51 C52 . . 120.7(8) ?
C50 C51 H51 . . 119.7 ?
C52 C51 H51 . . 119.7 ?
C51 C52 C47 . . 120.7(7) ?
C51 C52 H52 . . 119.7 ?
C47 C52 H52 . . 119.7 ?
C44 C45 C40 . . 120.3(7) ?
C44 C45 H45 . . 119.8 ?
C40 C45 H45 . . 119.8 ?
C43 C44 C45 . . 120.3(7) ?
C43 C44 H44 . . 119.8 ?
C45 C44 H44 . . 119.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 N4 N5 C23 . . . . 178.7(6) ?
C16 N4 N5 C23 . . . . 3.3(8) ?
C8 N3 N2 C2 . . . . -166.0(6) ?
C8 N3 N2 C1 . . . . 3.1(8) ?
C47 N9 N10 C53 . . . . -168.0(5) ?
C46 N9 N10 C53 . . . . 3.2(8) ?
C38 N8 N7 C32 . . . . -164.8(5) ?
C38 N8 N7 C31 . . . . 0.8(8) ?
C12 C13 C14 C15 . . . . -0.5(12) ?
Cl2 C13 C14 C15 . . . . 178.0(6) ?
C13 C14 C15 C10 . . . . 1.5(12) ?
C14 C15 C10 C11 . . . . 0.2(11) ?
C14 C15 C10 C9 . . . . -176.9(7) ?
C11 C10 C9 O1 . . . . -142.6(7) ?
C15 C10 C9 O1 . . . . 34.4(10) ?
C11 C10 C9 C8 . . . . 34.2(10) ?
C15 C10 C9 C8 . . . . -148.8(7) ?
N2 N3 C8 C9 . . . . 176.8(5) ?
N2 N3 C8 C16 . . . . 8.8(9) ?
O1 C9 C8 N3 . . . . -143.8(7) ?
C10 C9 C8 N3 . . . . 39.4(9) ?
O1 C9 C8 C16 . . . . 24.6(10) ?
C10 C9 C8 C16 . . . . -152.2(6) ?
N5 N4 C16 N1 . . . . -40.5(7) ?
C17 N4 C16 N1 . . . . 144.5(6) ?
N5 N4 C16 C8 . . . . 79.2(7) ?
C17 N4 C16 C8 . . . . -95.8(7) ?
C1 N1 C16 N4 . . . . 68.5(6) ?
C1 N1 C16 C8 . . . . -51.2(6) ?
N3 C8 C16 N4 . . . . -102.3(7) ?
C9 C8 C16 N4 . . . . 90.3(7) ?
N3 C8 C16 N1 . . . . 16.3(8) ?
C9 C8 C16 N1 . . . . -151.1(6) ?
N4 N5 C23 C24 . . . . 177.7(5) ?
N4 N5 C23 C1 . . . . 7.2(9) ?
N5 C23 C24 O2 . . . . -162.5(6) ?
C1 C23 C24 O2 . . . . 8.4(9) ?
N5 C23 C24 C25 . . . . 18.8(9) ?
C1 C23 C24 C25 . . . . -170.3(6) ?
O2 C24 C25 C26 . . . . 28.2(9) ?
C23 C24 C25 C26 . . . . -153.1(6) ?
O2 C24 C25 C30 . . . . -143.0(7) ?
C23 C24 C25 C30 . . . . 35.7(10) ?
C30 C25 C26 C27 . . . . -2.2(10) ?
C24 C25 C26 C27 . . . . -173.8(7) ?
C25 C26 C27 C28 . . . . 1.5(12) ?
C26 C27 C28 C29 . . . . -0.4(13) ?
C26 C27 C28 Cl4 . . . . 176.7(6) ?
C14 C13 C12 C11 . . . . -2.1(12) ?
Cl2 C13 C12 C11 . . . . 179.3(6) ?
C15 C10 C11 C12 . . . . -2.9(11) ?
C9 C10 C11 C12 . . . . 174.1(6) ?
C13 C12 C11 C10 . . . . 3.8(11) ?
N3 N2 C2 C7 . . . . 18.5(8) ?
C1 N2 C2 C7 . . . . -149.7(6) ?
N3 N2 C2 C3 . . . . -160.4(5) ?
C1 N2 C2 C3 . . . . 31.3(8) ?
C7 C2 C3 C4 . . . . -2.3(10) ?
N2 C2 C3 C4 . . . . 176.7(6) ?
C2 C3 C4 C5 . . . . -1.5(11) ?
C3 C4 C5 C6 . . . . 4.6(12) ?
C3 C4 C5 Cl1 . . . . -175.7(6) ?
C4 C5 C6 C7 . . . . -3.8(12) ?
Cl1 C5 C6 C7 . . . . 176.4(6) ?
C5 C6 C7 C2 . . . . 0.1(11) ?
C3 C2 C7 C6 . . . . 3.0(10) ?
N2 C2 C7 C6 . . . . -176.0(6) ?
C16 N1 C1 N2 . . . . 64.1(6) ?
C16 N1 C1 C23 . . . . -56.8(6) ?
N3 N2 C1 N1 . . . . -40.4(7) ?
C2 N2 C1 N1 . . . . 127.6(6) ?
N3 N2 C1 C23 . . . . 77.6(6) ?
C2 N2 C1 C23 . . . . -114.4(6) ?
N5 C23 C1 N1 . . . . 20.6(8) ?
C24 C23 C1 N1 . . . . -149.6(5) ?
N5 C23 C1 N2 . . . . -100.0(7) ?
C24 C23 C1 N2 . . . . 89.9(7) ?
N5 N4 C17 C22 . . . . 7.4(9) ?
C16 N4 C17 C22 . . . . -177.4(7) ?
N5 N4 C17 C18 . . . . -171.8(6) ?
C16 N4 C17 C18 . . . . 3.3(10) ?
C18 C17 C22 C21 . . . . -0.3(12) ?
N4 C17 C22 C21 . . . . -179.6(7) ?
C17 C22 C21 C20 . . . . 1.4(13) ?
C22 C21 C20 C19 . . . . -1.8(13) ?
C22 C21 C20 Cl3 . . . . -179.8(7) ?
C21 C20 C19 C18 . . . . 1.2(12) ?
Cl3 C20 C19 C18 . . . . 179.3(6) ?
C20 C19 C18 C17 . . . . -0.2(12) ?
C22 C17 C18 C19 . . . . -0.2(11) ?
N4 C17 C18 C19 . . . . 179.0(6) ?
C27 C28 C29 C30 . . . . 0.0(13) ?
Cl4 C28 C29 C30 . . . . -177.0(6) ?
C26 C25 C30 C29 . . . . 1.8(10) ?
C24 C25 C30 C29 . . . . 172.9(7) ?
C28 C29 C30 C25 . . . . -0.7(12) ?
C44 C43 C42 C41 . . . . -1.8(12) ?
Cl6 C43 C42 C41 . . . . 179.8(6) ?
C43 C42 C41 C40 . . . . 0.8(11) ?
C42 C41 C40 C45 . . . . 0.6(11) ?
C42 C41 C40 C39 . . . . 179.2(7) ?
C41 C40 C39 O3 . . . . -154.2(7) ?
C45 C40 C39 O3 . . . . 24.5(10) ?
C41 C40 C39 C38 . . . . 24.3(10) ?
C45 C40 C39 C38 . . . . -157.1(7) ?
N7 N8 C38 C39 . . . . 179.7(5) ?
N7 N8 C38 C46 . . . . 14.4(9) ?
O3 C39 C38 N8 . . . . -155.9(6) ?
C40 C39 C38 N8 . . . . 25.6(9) ?
O3 C39 C38 C46 . . . . 10.1(10) ?
C40 C39 C38 C46 . . . . -168.4(6) ?
C31 N6 C46 N9 . . . . 70.4(5) ?
C31 N6 C46 C38 . . . . -50.9(6) ?
N10 N9 C46 N6 . . . . -43.7(6) ?
C47 N9 C46 N6 . . . . 126.3(6) ?
N10 N9 C46 C38 . . . . 76.4(7) ?
C47 N9 C46 C38 . . . . -113.5(6) ?
N8 C38 C46 N6 . . . . 12.0(8) ?
C39 C38 C46 N6 . . . . -152.8(5) ?
N8 C38 C46 N9 . . . . -105.8(7) ?
C39 C38 C46 N9 . . . . 89.4(7) ?
N9 N10 C53 C54 . . . . 178.5(5) ?
N9 N10 C53 C31 . . . . 11.8(9) ?
N10 C53 C54 O4 . . . . -169.8(6) ?
C31 C53 C54 O4 . . . . -2.4(9) ?
N10 C53 C54 C55 . . . . 5.8(8) ?
C31 C53 C54 C55 . . . . 173.2(5) ?
O4 C54 C55 C60 . . . . 42.8(9) ?
C53 C54 C55 C60 . . . . -132.8(6) ?
O4 C54 C55 C56 . . . . -138.8(7) ?
C53 C54 C55 C56 . . . . 45.6(9) ?
C60 C55 C56 C57 . . . . 1.8(11) ?
C54 C55 C56 C57 . . . . -176.6(7) ?
C55 C56 C57 C58 . . . . 1.0(14) ?
C56 C57 C58 C59 . . . . -2.3(15) ?
C56 C57 C58 Cl8 . . . . 178.1(7) ?
N8 N7 C32 C37 . . . . 17.2(8) ?
C31 N7 C32 C37 . . . . -147.2(6) ?
N8 N7 C32 C33 . . . . -161.8(5) ?
C31 N7 C32 C33 . . . . 33.8(8) ?
C37 C32 C33 C34 . . . . -0.3(9) ?
N7 C32 C33 C34 . . . . 178.7(5) ?
C32 C33 C34 C35 . . . . 1.7(10) ?
C33 C34 C35 C36 . . . . -2.8(11) ?
C33 C34 C35 Cl5 . . . . 177.7(5) ?
C34 C35 C36 C37 . . . . 2.7(11) ?
Cl5 C35 C36 C37 . . . . -177.8(5) ?
C33 C32 C37 C36 . . . . 0.2(10) ?
N7 C32 C37 C36 . . . . -178.8(6) ?
C35 C36 C37 C32 . . . . -1.3(11) ?
C46 N6 C31 N7 . . . . 65.5(6) ?
C46 N6 C31 C53 . . . . -55.7(6) ?
N8 N7 C31 N6 . . . . -41.4(7) ?
C32 N7 C31 N6 . . . . 122.4(6) ?
N8 N7 C31 C53 . . . . 76.1(6) ?
C32 N7 C31 C53 . . . . -120.0(6) ?
N10 C53 C31 N6 . . . . 15.7(8) ?
C54 C53 C31 N6 . . . . -150.6(5) ?
N10 C53 C31 N7 . . . . -103.4(7) ?
C54 C53 C31 N7 . . . . 90.2(6) ?
C57 C58 C59 C60 . . . . 0.8(14) ?
Cl8 C58 C59 C60 . . . . -179.6(6) ?
C56 C55 C60 C59 . . . . -3.3(11) ?
C54 C55 C60 C59 . . . . 175.2(7) ?
C58 C59 C60 C55 . . . . 2.0(13) ?
N10 N9 C47 C52 . . . . 18.2(8) ?
C46 N9 C47 C52 . . . . -152.2(6) ?
N10 N9 C47 C48 . . . . -160.5(5) ?
C46 N9 C47 C48 . . . . 29.1(9) ?
C52 C47 C48 C49 . . . . 0.7(10) ?
N9 C47 C48 C49 . . . . 179.3(6) ?
C47 C48 C49 C50 . . . . -0.8(11) ?
C48 C49 C50 C51 . . . . 1.1(12) ?
C48 C49 C50 Cl7 . . . . 179.6(6) ?
C49 C50 C51 C52 . . . . -1.3(13) ?
Cl7 C50 C51 C52 . . . . -179.8(7) ?
C50 C51 C52 C47 . . . . 1.2(13) ?
C48 C47 C52 C51 . . . . -0.9(11) ?
N9 C47 C52 C51 . . . . -179.6(7) ?
C41 C40 C45 C44 . . . . -1.1(12) ?
C39 C40 C45 C44 . . . . -179.8(7) ?
C42 C43 C44 C45 . . . . 1.3(13) ?
Cl6 C43 C44 C45 . . . . 179.7(7) ?
C40 C45 C44 C43 . . . . 0.1(13) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1471167'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            3s
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 Cl2 N7 O3 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         702.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.9316(14)
_cell_length_b                   10.1997(6)
_cell_length_c                   25.1998(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.459(7)
_cell_angle_gamma                90
_cell_volume                     6454.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8329
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.0
_cell_measurement_temperature    293.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912

_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.949

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.(2)
_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            24818
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_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.
;

_reflns_number_total             5669
_reflns_number_gt                4197
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1551
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.148
_refine_ls_number_reflns         5669
_refine_ls_number_parameters     447
_refine_ls_number_restraints     66
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0838P)²+2.7557P] 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          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.432
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3A 0.1311(2) 0.0534(4) 0.63692(16) 0.1158(13) Uani d PU 0.806(3) A 1
S S3A 0.14144(5) 0.13182(11) 0.68900(4) 0.0785(4) Uani d PU 0.806(3) A 1
C C29A 0.0806(6) 0.1882(16) 0.6927(7) 0.112(2) Uani d PU 0.806(3) A 1
H H29A 0.0679 0.2513 0.6641 0.168 Uiso calc PR 0.806(3) A 1
H H29B 0.0835 0.2289 0.7277 0.168 Uiso calc PR 0.806(3) A 1
H H29C 0.056 0.1163 0.6883 0.168 Uiso calc PR 0.806(3) A 1
C C30A 0.1504(4) 0.0192(9) 0.7465(2) 0.1016(18) Uani d PU 0.806(3) A 1
H H30A 0.1841 -0.0242 0.7518 0.152 Uiso calc PR 0.806(3) A 1
H H30B 0.1224 -0.0448 0.739 0.152 Uiso calc PR 0.806(3) A 1
H H30C 0.1494 0.067 0.779 0.152 Uiso calc PR 0.806(3) A 1
O O3B 0.1628(8) 0.0848(17) 0.6516(6) 0.098(3) Uani d PU 0.194(3) A 2
S S3B 0.1092(3) 0.0472(6) 0.6770(2) 0.1054(17) Uani d PU 0.194(3) A 2
C C29B 0.074(3) 0.211(7) 0.695(3) 0.113(4) Uani d PU 0.194(3) A 2
H H29D 0.046 0.2361 0.6641 0.17 Uiso calc PR 0.194(3) A 2
H H29E 0.1 0.2803 0.7036 0.17 Uiso calc PR 0.194(3) A 2
H H29F 0.0598 0.1952 0.7261 0.17 Uiso calc PR 0.194(3) A 2
C C30B 0.1551(16) 0.029(4) 0.7313(11) 0.095(3) Uani d PU 0.194(3) A 2
H H30D 0.1733 -0.052 0.7296 0.143 Uiso calc PR 0.194(3) A 2
H H30E 0.1399 0.0282 0.7623 0.143 Uiso calc PR 0.194(3) A 2
H H30F 0.1798 0.1006 0.7348 0.143 Uiso calc PR 0.194(3) A 2
Cl Cl1 0.44508(4) 0.57027(12) 0.64458(6) 0.1192(4) Uani d . 1.0 . .
Cl Cl2 -0.14487(4) 0.20989(16) 0.45210(5) 0.1269(5) Uani d . 1.0 . .
S S1 0.21261(3) 0.55433(8) 0.41196(3) 0.0655(2) Uani d . 1.0 . .
S S2 0.07477(3) 0.57705(8) 0.63741(3) 0.0715(3) Uani d . 1.0 . .
O O1 0.07751(8) 0.3720(2) 0.41141(8) 0.0716(6) Uani d . 1.0 . .
O O2 0.22142(8) 0.4375(2) 0.67818(8) 0.0745(6) Uani d . 1.0 . .
N N1 0.22731(8) 0.3676(2) 0.55362(8) 0.0550(5) Uani d . 1.0 . .
N N2 0.20089(9) 0.4079(2) 0.50370(8) 0.0538(5) Uani d . 1.0 . .
N N3 0.08779(9) 0.2961(2) 0.53317(8) 0.0544(5) Uani d . 1.0 . .
N N4 0.10508(9) 0.3639(2) 0.58007(8) 0.0530(5) Uani d . 1.0 . .
N N5 0.17168(9) 0.1848(2) 0.54750(8) 0.0574(5) Uani d . 1.0 . .
H H5 0.1801 0.103 0.5494 0.069 Uiso calc R 1.0 . .
N N6 0.14884(10) 0.6531(3) 0.32718(10) 0.0702(7) Uani d . 1.0 . .
N N7 0.11161(11) 0.6901(3) 0.72948(10) 0.0700(7) Uani d . 1.0 . .
C C1 0.19700(10) 0.2876(3) 0.58384(10) 0.0536(6) Uani d . 1.0 . .
H H1 0.2215 0.2489 0.616 0.064 Uiso calc R 1.0 . .
C C2 0.15410(10) 0.3596(3) 0.48246(9) 0.0513(6) Uani d . 1.0 . .
C C3 0.12910(10) 0.2470(3) 0.50711(10) 0.0529(6) Uani d . 1.0 . .
H H3 0.1133 0.1837 0.4784 0.064 Uiso calc R 1.0 . .
C C4 0.15585(10) 0.3709(3) 0.60231(10) 0.0518(6) Uani d . 1.0 . .
C C5 0.27888(11) 0.4171(3) 0.57568(10) 0.0537(6) Uani d . 1.0 . .
C C6 0.31528(11) 0.3459(3) 0.61517(11) 0.0613(7) Uani d . 1.0 . .
H H6 0.3051 0.2664 0.6275 0.074 Uiso calc R 1.0 . .
C C7 0.36632(12) 0.3925(3) 0.63613(13) 0.0699(8) Uani d . 1.0 . .
H H7 0.3906 0.3446 0.6624 0.084 Uiso calc R 1.0 . .
C C8 0.38093(12) 0.5099(4) 0.61793(14) 0.0727(8) Uani d . 1.0 . .
C C9 0.34522(14) 0.5823(3) 0.57889(14) 0.0809(9) Uani d . 1.0 . .
H H9 0.3555 0.6622 0.567 0.097 Uiso calc R 1.0 . .
C C10 0.29460(13) 0.5359(3) 0.55779(13) 0.0712(8) Uani d . 1.0 . .
H H10 0.2707 0.5842 0.5314 0.085 Uiso calc R 1.0 . .
C C11 0.12334(11) 0.4113(3) 0.42916(10) 0.0562(6) Uani d . 1.0 . .
C C12 0.14613(10) 0.5089(3) 0.39800(10) 0.0547(6) Uani d . 1.0 . .
C C13 0.19881(13) 0.6521(3) 0.35438(12) 0.0710(8) Uani d . 1.0 . .
C C14 0.11835(12) 0.5719(3) 0.35071(11) 0.0623(7) Uani d . 1.0 . .
C C15 0.24141(15) 0.7264(4) 0.33750(17) 0.1001(12) Uani d . 1.0 . .
H H15A 0.2748 0.6817 0.3504 0.12 Uiso calc R 1.0 . .
H H15B 0.244 0.8129 0.353 0.12 Uiso calc R 1.0 . .
H H15C 0.233 0.7324 0.2983 0.12 Uiso calc R 1.0 . .
C C16 0.06077(13) 0.5608(4) 0.32284(14) 0.0854(10) Uani d . 1.0 . .
H H16A 0.0402 0.5664 0.3495 0.102 Uiso calc R 1.0 . .
H H16B 0.0542 0.4782 0.3042 0.102 Uiso calc R 1.0 . .
H H16C 0.0508 0.6308 0.2968 0.102 Uiso calc R 1.0 . .
C C17 0.03247(10) 0.2725(3) 0.51463(10) 0.0546(6) Uani d . 1.0 . .
C C18 0.01259(13) 0.1733(3) 0.47778(13) 0.0732(8) Uani d . 1.0 . .
H H18 0.036 0.1198 0.4652 0.088 Uiso calc R 1.0 . .
C C19 -0.04204(14) 0.1524(4) 0.45924(14) 0.0813(9) Uani d . 1.0 . .
H H19 -0.0549 0.085 0.4346 0.098 Uiso calc R 1.0 . .
C C20 -0.07635(13) 0.2308(4) 0.47723(13) 0.0802(9) Uani d . 1.0 . .
C C21 -0.05814(13) 0.3293(4) 0.51356(15) 0.0891(11) Uani d . 1.0 . .
H H21 -0.082 0.3828 0.5255 0.107 Uiso calc R 1.0 . .
C C22 -0.00347(13) 0.3494(4) 0.53277(13) 0.0782(9) Uani d . 1.0 . .
H H22 0.009 0.4155 0.5582 0.094 Uiso calc R 1.0 . .
C C23 0.17468(11) 0.4478(3) 0.65365(10) 0.0540(6) Uani d . 1.0 . .
C C24 0.13881(11) 0.5368(3) 0.67355(10) 0.0566(6) Uani d . 1.0 . .
C C25 0.07006(13) 0.6852(3) 0.68789(13) 0.0716(8) Uani d . 1.0 . .
C C26 0.15148(12) 0.6081(3) 0.72189(10) 0.0611(7) Uani d . 1.0 . .
C C27 0.02139(16) 0.7686(4) 0.68266(18) 0.1057(13) Uani d . 1.0 . .
H H27A 0.0216 0.806 0.7177 0.127 Uiso calc R 1.0 . .
H H27B -0.0099 0.7156 0.6702 0.127 Uiso calc R 1.0 . .
H H27C 0.0213 0.8375 0.6567 0.127 Uiso calc R 1.0 . .
C C28 0.20195(14) 0.6067(4) 0.76530(12) 0.0811(9) Uani d . 1.0 . .
H H28A 0.1943 0.5961 0.8004 0.097 Uiso calc R 1.0 . .
H H28B 0.2205 0.6879 0.7646 0.097 Uiso calc R 1.0 . .
H H28C 0.2238 0.5353 0.759 0.097 Uiso calc R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3A S3A . 1.503(4) ?
S3A C29A . 1.705(11) ?
S3A C30A . 1.818(6) ?
C29A H29A . 0.96 ?
C29A H29B . 0.96 ?
C29A H29C . 0.96 ?
C30A H30A . 0.96 ?
C30A H30B . 0.96 ?
C30A H30C . 0.96 ?
O3B S3B . 1.713(19) ?
S3B C30B . 1.58(3) ?
S3B C29B . 2.01(5) ?
C29B H29D . 0.96 ?
C29B H29E . 0.96 ?
C29B H29F . 0.96 ?
C30B H30D . 0.96 ?
C30B H30E . 0.96 ?
C30B H30F . 0.96 ?
Cl1 C8 . 1.744(3) ?
Cl2 C20 . 1.744(3) ?
S1 C13 . 1.723(3) ?
S1 C12 . 1.734(3) ?
S2 C25 . 1.711(3) ?
S2 C24 . 1.732(3) ?
O1 C11 . 1.228(3) ?
O2 C23 . 1.220(3) ?
N1 N2 . 1.338(3) ?
N1 C5 . 1.408(3) ?
N1 C1 . 1.470(3) ?
N2 C2 . 1.295(3) ?
N3 N4 . 1.346(3) ?
N3 C17 . 1.414(3) ?
N3 C3 . 1.477(3) ?
N4 C4 . 1.298(3) ?
N5 C1 . 1.439(3) ?
N5 C3 . 1.448(3) ?
N5 H5 . 0.86 ?
N6 C13 . 1.306(4) ?
N6 C14 . 1.378(4) ?
N7 C25 . 1.303(4) ?
N7 C26 . 1.380(4) ?
C1 C4 . 1.525(4) ?
C1 H1 . 0.98 ?
C2 C11 . 1.478(4) ?
C2 C3 . 1.526(4) ?
C3 H3 . 0.98 ?
C4 C23 . 1.487(3) ?
C5 C10 . 1.389(4) ?
C5 C6 . 1.392(4) ?
C6 C7 . 1.381(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.369(5) ?
C7 H7 . 0.93 ?
C8 C9 . 1.384(5) ?
C9 C10 . 1.372(4) ?
C9 H9 . 0.93 ?
C10 H10 . 0.93 ?
C11 C12 . 1.479(4) ?
C12 C14 . 1.386(4) ?
C13 C15 . 1.487(4) ?
C14 C16 . 1.487(4) ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 C22 . 1.380(4) ?
C17 C18 . 1.383(4) ?
C18 C19 . 1.393(4) ?
C18 H18 . 0.93 ?
C19 C20 . 1.356(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.361(5) ?
C21 C22 . 1.394(4) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?
C23 C24 . 1.474(4) ?
C24 C26 . 1.386(4) ?
C25 C27 . 1.500(5) ?
C26 C28 . 1.481(4) ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3A S3A C29A . . 105.2(6) ?
O3A S3A C30A . . 108.6(3) ?
C29A S3A C30A . . 96.1(6) ?
S3A C29A H29A . . 109.5 ?
S3A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
S3A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
S3A C30A H30A . . 109.5 ?
S3A C30A H30B . . 109.5 ?
H30A C30A H30B . . 109.5 ?
S3A C30A H30C . . 109.5 ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C30B S3B O3B . . 81.0(13) ?
C30B S3B C29B . . 101.(3) ?
O3B S3B C29B . . 111.(3) ?
S3B C29B H29D . . 109.5 ?
S3B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
S3B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
S3B C30B H30D . . 109.5 ?
S3B C30B H30E . . 109.5 ?
H30D C30B H30E . . 109.5 ?
S3B C30B H30F . . 109.5 ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
C13 S1 C12 . . 89.81(14) ?
C25 S2 C24 . . 89.96(15) ?
N2 N1 C5 . . 118.3(2) ?
N2 N1 C1 . . 116.3(2) ?
C5 N1 C1 . . 124.9(2) ?
C2 N2 N1 . . 118.6(2) ?
N4 N3 C17 . . 117.7(2) ?
N4 N3 C3 . . 116.4(2) ?
C17 N3 C3 . . 125.7(2) ?
C4 N4 N3 . . 119.2(2) ?
C1 N5 C3 . . 105.9(2) ?
C1 N5 H5 . . 127.0 ?
C3 N5 H5 . . 127.0 ?
C13 N6 C14 . . 111.7(2) ?
C25 N7 C26 . . 111.3(2) ?
N5 C1 N1 . . 107.03(19) ?
N5 C1 C4 . . 110.9(2) ?
N1 C1 C4 . . 110.8(2) ?
N5 C1 H1 . . 109.4 ?
N1 C1 H1 . . 109.3 ?
C4 C1 H1 . . 109.3 ?
N2 C2 C11 . . 118.5(2) ?
N2 C2 C3 . . 124.6(2) ?
C11 C2 C3 . . 116.8(2) ?
N5 C3 N3 . . 110.3(2) ?
N5 C3 C2 . . 106.8(2) ?
N3 C3 C2 . . 110.8(2) ?
N5 C3 H3 . . 109.6 ?
N3 C3 H3 . . 109.6 ?
C2 C3 H3 . . 109.6 ?
N4 C4 C23 . . 118.8(2) ?
N4 C4 C1 . . 123.3(2) ?
C23 C4 C1 . . 117.2(2) ?
C10 C5 C6 . . 119.0(3) ?
C10 C5 N1 . . 120.8(2) ?
C6 C5 N1 . . 120.2(2) ?
C7 C6 C5 . . 120.5(3) ?
C7 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
C8 C7 C6 . . 119.5(3) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C7 C8 C9 . . 120.9(3) ?
C7 C8 Cl1 . . 119.8(3) ?
C9 C8 Cl1 . . 119.3(3) ?
C10 C9 C8 . . 119.8(3) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C5 . . 120.4(3) ?
C9 C10 H10 . . 119.8 ?
C5 C10 H10 . . 119.8 ?
O1 C11 C2 . . 117.9(2) ?
O1 C11 C12 . . 120.3(2) ?
C2 C11 C12 . . 121.8(2) ?
C14 C12 C11 . . 125.2(3) ?
C14 C12 S1 . . 109.1(2) ?
C11 C12 S1 . . 125.5(2) ?
N6 C13 C15 . . 123.8(3) ?
N6 C13 S1 . . 114.7(2) ?
C15 C13 S1 . . 121.5(2) ?
N6 C14 C12 . . 114.7(3) ?
N6 C14 C16 . . 117.3(3) ?
C12 C14 C16 . . 128.0(3) ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C22 C17 C18 . . 118.0(3) ?
C22 C17 N3 . . 120.5(2) ?
C18 C17 N3 . . 121.6(2) ?
C17 C18 C19 . . 121.0(3) ?
C17 C18 H18 . . 119.5 ?
C19 C18 H18 . . 119.5 ?
C20 C19 C18 . . 119.7(3) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 120.9(3) ?
C19 C20 Cl2 . . 120.0(3) ?
C21 C20 Cl2 . . 119.0(3) ?
C20 C21 C22 . . 119.6(3) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C17 C22 C21 . . 120.9(3) ?
C17 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
O2 C23 C24 . . 120.8(2) ?
O2 C23 C4 . . 117.6(2) ?
C24 C23 C4 . . 121.5(2) ?
C26 C24 C23 . . 126.2(3) ?
C26 C24 S2 . . 108.8(2) ?
C23 C24 S2 . . 124.81(19) ?
N7 C25 C27 . . 123.9(3) ?
N7 C25 S2 . . 115.1(2) ?
C27 C25 S2 . . 121.0(3) ?
N7 C26 C24 . . 114.8(3) ?
N7 C26 C28 . . 117.2(3) ?
C24 C26 C28 . . 128.0(3) ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 N2 C2 . . . . 177.9(2) ?
C1 N1 N2 C2 . . . . -9.7(3) ?
C17 N3 N4 C4 . . . . 170.1(2) ?
C3 N3 N4 C4 . . . . -6.8(3) ?
C3 N5 C1 N1 . . . . -72.6(2) ?
C3 N5 C1 C4 . . . . 48.4(3) ?
N2 N1 C1 N5 . . . . 50.2(3) ?
C5 N1 C1 N5 . . . . -138.0(2) ?
N2 N1 C1 C4 . . . . -70.9(3) ?
C5 N1 C1 C4 . . . . 100.9(3) ?
N1 N2 C2 C11 . . . . 175.6(2) ?
N1 N2 C2 C3 . . . . -7.8(4) ?
C1 N5 C3 N3 . . . . -66.6(3) ?
C1 N5 C3 C2 . . . . 53.9(2) ?
N4 N3 C3 N5 . . . . 46.8(3) ?
C17 N3 C3 N5 . . . . -129.9(3) ?
N4 N3 C3 C2 . . . . -71.2(3) ?
C17 N3 C3 C2 . . . . 112.1(3) ?
N2 C2 C3 N5 . . . . -15.4(3) ?
C11 C2 C3 N5 . . . . 161.2(2) ?
N2 C2 C3 N3 . . . . 104.7(3) ?
C11 C2 C3 N3 . . . . -78.7(3) ?
N3 N4 C4 C23 . . . . 179.0(2) ?
N3 N4 C4 C1 . . . . -10.8(4) ?
N5 C1 C4 N4 . . . . -11.7(3) ?
N1 C1 C4 N4 . . . . 107.0(3) ?
N5 C1 C4 C23 . . . . 158.6(2) ?
N1 C1 C4 C23 . . . . -82.7(3) ?
N2 N1 C5 C10 . . . . 23.7(4) ?
C1 N1 C5 C10 . . . . -148.0(3) ?
N2 N1 C5 C6 . . . . -155.1(2) ?
C1 N1 C5 C6 . . . . 33.3(4) ?
C10 C5 C6 C7 . . . . -0.2(4) ?
N1 C5 C6 C7 . . . . 178.6(2) ?
C5 C6 C7 C8 . . . . 0.3(4) ?
C6 C7 C8 C9 . . . . 0.0(5) ?
C6 C7 C8 Cl1 . . . . 179.4(2) ?
C7 C8 C9 C10 . . . . -0.4(5) ?
Cl1 C8 C9 C10 . . . . -179.8(3) ?
C8 C9 C10 C5 . . . . 0.5(5) ?
C6 C5 C10 C9 . . . . -0.1(4) ?
N1 C5 C10 C9 . . . . -178.9(3) ?
N2 C2 C11 O1 . . . . -174.6(2) ?
C3 C2 C11 O1 . . . . 8.5(4) ?
N2 C2 C11 C12 . . . . 4.5(4) ?
C3 C2 C11 C12 . . . . -172.4(2) ?
O1 C11 C12 C14 . . . . 5.9(4) ?
C2 C11 C12 C14 . . . . -173.1(3) ?
O1 C11 C12 S1 . . . . -169.4(2) ?
C2 C11 C12 S1 . . . . 11.6(4) ?
C13 S1 C12 C14 . . . . -0.2(2) ?
C13 S1 C12 C11 . . . . 175.7(3) ?
C14 N6 C13 C15 . . . . 177.6(3) ?
C14 N6 C13 S1 . . . . -1.4(4) ?
C12 S1 C13 N6 . . . . 0.9(3) ?
C12 S1 C13 C15 . . . . -178.1(3) ?
C13 N6 C14 C12 . . . . 1.2(4) ?
C13 N6 C14 C16 . . . . -178.3(3) ?
C11 C12 C14 N6 . . . . -176.4(3) ?
S1 C12 C14 N6 . . . . -0.5(3) ?
C11 C12 C14 C16 . . . . 3.0(5) ?
S1 C12 C14 C16 . . . . 178.9(3) ?
N4 N3 C17 C22 . . . . 20.5(4) ?
C3 N3 C17 C22 . . . . -162.8(3) ?
N4 N3 C17 C18 . . . . -160.0(3) ?
C3 N3 C17 C18 . . . . 16.7(4) ?
C22 C17 C18 C19 . . . . 0.5(5) ?
N3 C17 C18 C19 . . . . -179.1(3) ?
C17 C18 C19 C20 . . . . 0.4(5) ?
C18 C19 C20 C21 . . . . -0.5(6) ?
C18 C19 C20 Cl2 . . . . 177.3(3) ?
C19 C20 C21 C22 . . . . -0.3(6) ?
Cl2 C20 C21 C22 . . . . -178.2(3) ?
C18 C17 C22 C21 . . . . -1.4(5) ?
N3 C17 C22 C21 . . . . 178.2(3) ?
C20 C21 C22 C17 . . . . 1.3(6) ?
N4 C4 C23 O2 . . . . 169.4(2) ?
C1 C4 C23 O2 . . . . -1.4(3) ?
N4 C4 C23 C24 . . . . -12.5(4) ?
C1 C4 C23 C24 . . . . 176.8(2) ?
O2 C23 C24 C26 . . . . -5.1(4) ?
C4 C23 C24 C26 . . . . 176.8(2) ?
O2 C23 C24 S2 . . . . 170.4(2) ?
C4 C23 C24 S2 . . . . -7.7(4) ?
C25 S2 C24 C26 . . . . 0.7(2) ?
C25 S2 C24 C23 . . . . -175.4(2) ?
C26 N7 C25 C27 . . . . -176.6(3) ?
C26 N7 C25 S2 . . . . 2.2(4) ?
C24 S2 C25 N7 . . . . -1.8(3) ?
C24 S2 C25 C27 . . . . 177.1(3) ?
C25 N7 C26 C24 . . . . -1.6(4) ?
C25 N7 C26 C28 . . . . 178.1(3) ?
C23 C24 C26 N7 . . . . 176.4(2) ?
S2 C24 C26 N7 . . . . 0.3(3) ?
C23 C24 C26 C28 . . . . -3.3(5) ?
S2 C24 C26 C28 . . . . -179.4(3) ?

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1471168'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H21 F2 N5 O2'
_chemical_formula_moiety         'C30 H21 F2 N5 O2'
_chemical_formula_weight         521.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.9635(11)
_cell_length_b                   22.4316(7)
_cell_length_c                   13.2574(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.895(7)
_cell_angle_gamma                90.0000
_cell_volume                     4984.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16166
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      26.35
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160.00
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.996

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            31897
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             10065
_reflns_number_gt                6094
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1437
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10065
_refine_ls_number_parameters     703
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0660P)²+0.7609P] 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         0.490
_refine_diff_density_min         -0.630
_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)
;
F F 0.0171 0.0103
;
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
F1 F 0.29443(10) 0.61283(9) 0.38166(16) 0.0743(6) Uani 1.0 4 d . . .
F2 F 0.62767(12) 1.00411(8) 0.73263(14) 0.0722(6) Uani 1.0 4 d . . .
F3 F 0.12354(13) 0.52396(10) 0.65271(14) 0.0880(7) Uani 1.0 4 d . . .
F4 F 0.45433(9) 0.87313(8) 0.42798(13) 0.0599(5) Uani 1.0 4 d . . .
O1 O 0.52668(10) 0.73442(8) 0.11477(12) 0.0388(5) Uani 1.0 4 d . . .
O2 O 0.81496(10) 0.78858(8) 0.58726(12) 0.0377(5) Uani 1.0 4 d . . .
O3 O -0.08651(10) 0.68671(8) 0.33490(14) 0.0414(5) Uani 1.0 4 d . . .
O4 O 0.24376(11) 0.75944(8) 0.04458(14) 0.0482(5) Uani 1.0 4 d . . .
N1 N 0.66241(11) 0.83099(9) 0.27852(13) 0.0263(5) Uani 1.0 4 d . . .
N2 N 0.68801(11) 0.84055(9) 0.37688(14) 0.0271(5) Uani 1.0 4 d . . .
N3 N 0.70748(11) 0.69148(9) 0.40072(14) 0.0297(5) Uani 1.0 4 d . . .
N4 N 0.63657(11) 0.68763(9) 0.33993(14) 0.0291(5) Uani 1.0 4 d . . .
N5 N 0.75753(11) 0.75573(9) 0.28042(13) 0.0284(5) Uani 1.0 4 d . . .
N6 N 0.04046(11) 0.79232(9) 0.22685(15) 0.0307(5) Uani 1.0 4 d . . .
N7 N 0.11564(11) 0.79794(9) 0.20923(14) 0.0311(5) Uani 1.0 4 d . . .
N8 N 0.10373(12) 0.65617(9) 0.13221(15) 0.0325(5) Uani 1.0 4 d . . .
N9 N 0.06877(11) 0.64513(9) 0.21458(15) 0.0325(5) Uani 1.0 4 d . . .
N10 N 0.00943(12) 0.73406(9) 0.07929(15) 0.0356(5) Uani 1.0 4 d . . .
C1 C 0.61816(13) 0.72684(11) 0.26684(17) 0.0282(6) Uani 1.0 4 d . . .
C2 C 0.67672(13) 0.77177(10) 0.23683(17) 0.0275(6) Uani 1.0 4 d . . .
C3 C 0.72955(13) 0.79941(11) 0.43187(16) 0.0266(6) Uani 1.0 4 d . . .
C4 C 0.75925(13) 0.74278(10) 0.38745(17) 0.0272(6) Uani 1.0 4 d . . .
C5 C 0.53854(14) 0.71815(11) 0.20436(18) 0.0300(6) Uani 1.0 4 d . . .
C6 C 0.47461(13) 0.69032(11) 0.25318(18) 0.0312(6) Uani 1.0 4 d . . .
C7 C 0.46871(15) 0.69981(12) 0.35543(19) 0.0384(7) Uani 1.0 4 d . . .
C8 C 0.40734(16) 0.67486(13) 0.3987(3) 0.0465(7) Uani 1.0 4 d . . .
C9 C 0.35376(16) 0.63865(14) 0.3387(3) 0.0493(8) Uani 1.0 4 d . . .
C10 C 0.35700(15) 0.62801(13) 0.2379(3) 0.0474(8) Uani 1.0 4 d . . .
C11 C 0.41755(15) 0.65491(12) 0.1945(2) 0.0395(7) Uani 1.0 4 d . . .
C12 C 0.61553(13) 0.87752(10) 0.22532(17) 0.0269(6) Uani 1.0 4 d . . .
C13 C 0.57769(14) 0.86974(11) 0.12609(17) 0.0313(6) Uani 1.0 4 d . . .
C14 C 0.53128(16) 0.91546(12) 0.07784(19) 0.0382(7) Uani 1.0 4 d . . .
C15 C 0.52202(15) 0.96833(12) 0.12724(19) 0.0382(7) Uani 1.0 4 d . . .
C16 C 0.56055(15) 0.97626(12) 0.2265(2) 0.0382(7) Uani 1.0 4 d . . .
C17 C 0.60688(14) 0.93104(11) 0.27575(18) 0.0321(6) Uani 1.0 4 d . . .
C18 C 0.75792(13) 0.81578(11) 0.53840(17) 0.0291(6) Uani 1.0 4 d . . .
C19 C 0.72012(14) 0.86564(11) 0.58731(16) 0.0280(6) Uani 1.0 4 d . . .
C20 C 0.63948(14) 0.87985(11) 0.56387(17) 0.0312(6) Uani 1.0 4 d . . .
C21 C 0.60746(16) 0.92645(12) 0.61344(19) 0.0404(7) Uani 1.0 4 d . . .
C22 C 0.65810(18) 0.95833(12) 0.6841(2) 0.0454(7) Uani 1.0 4 d . . .
C23 C 0.73713(18) 0.94578(13) 0.7099(2) 0.0473(8) Uani 1.0 4 d . . .
C24 C 0.76861(16) 0.89848(12) 0.66205(18) 0.0367(6) Uani 1.0 4 d . . .
C25 C 0.72911(14) 0.64147(11) 0.46570(17) 0.0282(6) Uani 1.0 4 d . . .
C26 C 0.78620(15) 0.64740(12) 0.55240(18) 0.0354(6) Uani 1.0 4 d . . .
C27 C 0.80497(16) 0.59811(13) 0.61551(19) 0.0425(7) Uani 1.0 4 d . . .
C28 C 0.76800(17) 0.54402(13) 0.5934(2) 0.0443(7) Uani 1.0 4 d . . .
C29 C 0.71119(16) 0.53857(12) 0.50703(19) 0.0413(7) Uani 1.0 4 d . . .
C30 C 0.69172(15) 0.58705(11) 0.44331(19) 0.0355(6) Uani 1.0 4 d . . .
C31 C 0.02065(13) 0.68443(11) 0.24393(18) 0.0303(6) Uani 1.0 4 d . . .
C32 C -0.00566(14) 0.74031(11) 0.18385(18) 0.0309(6) Uani 1.0 4 d . . .
C33 C 0.14230(14) 0.76163(11) 0.14611(17) 0.0299(6) Uani 1.0 4 d . . .
C34 C 0.09102(14) 0.71540(11) 0.08336(18) 0.0324(6) Uani 1.0 4 d . . .
C35 C -0.01897(14) 0.66759(11) 0.33172(19) 0.0326(6) Uani 1.0 4 d . . .
C36 C 0.02183(15) 0.62874(11) 0.41505(19) 0.0349(6) Uani 1.0 4 d . . .
C37 C 0.10470(16) 0.62289(13) 0.43613(19) 0.0415(7) Uani 1.0 4 d . . .
C38 C 0.13940(18) 0.58774(14) 0.5170(3) 0.0533(9) Uani 1.0 4 d . . .
C39 C 0.0902(2) 0.55978(15) 0.5746(2) 0.0566(9) Uani 1.0 4 d . . .
C40 C 0.0089(2) 0.56503(14) 0.5577(3) 0.0584(9) Uani 1.0 4 d . . .
C41 C -0.02498(17) 0.60049(12) 0.4770(2) 0.0452(7) Uani 1.0 4 d . . .
C42 C 0.01330(14) 0.83602(11) 0.29125(17) 0.0292(6) Uani 1.0 4 d . . .
C43 C -0.05775(14) 0.82868(12) 0.3297(2) 0.0373(6) Uani 1.0 4 d . . .
C44 C -0.08167(16) 0.87209(13) 0.3928(2) 0.0434(7) Uani 1.0 4 d . . .
C45 C -0.03630(16) 0.92210(13) 0.4192(2) 0.0441(7) Uani 1.0 4 d . . .
C46 C 0.03396(16) 0.92897(13) 0.3805(3) 0.0481(8) Uani 1.0 4 d . . .
C47 C 0.05887(15) 0.88651(12) 0.3168(2) 0.0393(7) Uani 1.0 4 d . . .
C48 C 0.22475(15) 0.77287(11) 0.12758(19) 0.0348(6) Uani 1.0 4 d . . .
C49 C 0.28326(14) 0.80027(11) 0.20953(18) 0.0318(6) Uani 1.0 4 d . . .
C50 C 0.28230(14) 0.78904(11) 0.31267(18) 0.0344(6) Uani 1.0 4 d . . .
C51 C 0.34031(14) 0.81297(12) 0.3866(2) 0.0390(7) Uani 1.0 4 d . . .
C52 C 0.39768(15) 0.84861(12) 0.3553(2) 0.0387(7) Uani 1.0 4 d . . .
C53 C 0.40106(15) 0.86106(12) 0.2552(2) 0.0417(7) Uani 1.0 4 d . . .
C54 C 0.34362(15) 0.83600(12) 0.1819(2) 0.0391(7) Uani 1.0 4 d . . .
C55 C 0.15292(14) 0.61015(11) 0.10209(18) 0.0309(6) Uani 1.0 4 d . . .
C56 C 0.19754(15) 0.61918(12) 0.02390(19) 0.0386(7) Uani 1.0 4 d . . .
C57 C 0.24323(16) 0.57304(13) -0.0064(2) 0.0442(7) Uani 1.0 4 d . . .
C58 C 0.24690(15) 0.51850(12) 0.0424(2) 0.0391(7) Uani 1.0 4 d . . .
C59 C 0.20438(15) 0.51043(12) 0.1221(2) 0.0383(7) Uani 1.0 4 d . . .
C60 C 0.15708(14) 0.55515(11) 0.15176(19) 0.0350(6) Uani 1.0 4 d . . .
H2 H 0.6717 0.7739 0.1608 0.0330 Uiso 1.0 4 calc R . .
H4 H 0.8152 0.7342 0.4204 0.0326 Uiso 1.0 4 calc R . .
H5 H 0.7986 0.7541 0.2473 0.0340 Uiso 1.0 4 calc R . .
H7 H 0.5074 0.7238 0.3961 0.0461 Uiso 1.0 4 calc R . .
H8 H 0.4023 0.6825 0.4679 0.0558 Uiso 1.0 4 calc R . .
H10 H -0.0251 0.7405 0.0236 0.0428 Uiso 1.0 4 calc R . .
H10A H 0.3189 0.6029 0.1985 0.0569 Uiso 1.0 4 calc R . .
H11 H 0.4200 0.6491 0.1241 0.0474 Uiso 1.0 4 calc R . .
H13 H 0.5834 0.8334 0.0912 0.0376 Uiso 1.0 4 calc R . .
H14 H 0.5055 0.9102 0.0096 0.0458 Uiso 1.0 4 calc R . .
H15 H 0.4895 0.9991 0.0937 0.0458 Uiso 1.0 4 calc R . .
H16 H 0.5551 1.0129 0.2608 0.0459 Uiso 1.0 4 calc R . .
H17 H 0.6328 0.9365 0.3439 0.0385 Uiso 1.0 4 calc R . .
H20 H 0.6060 0.8575 0.5135 0.0374 Uiso 1.0 4 calc R . .
H21 H 0.5523 0.9359 0.5989 0.0485 Uiso 1.0 4 calc R . .
H23 H 0.7700 0.9689 0.7597 0.0567 Uiso 1.0 4 calc R . .
H24 H 0.8234 0.8884 0.6801 0.0440 Uiso 1.0 4 calc R . .
H26 H 0.8121 0.6845 0.5684 0.0425 Uiso 1.0 4 calc R . .
H27 H 0.8440 0.6019 0.6748 0.0510 Uiso 1.0 4 calc R . .
H28 H 0.7814 0.5108 0.6370 0.0531 Uiso 1.0 4 calc R . .
H29 H 0.6854 0.5014 0.4913 0.0496 Uiso 1.0 4 calc R . .
H30 H 0.6526 0.5830 0.3841 0.0426 Uiso 1.0 4 calc R . .
H32 H -0.0638 0.7474 0.1842 0.0371 Uiso 1.0 4 calc R . .
H34 H 0.1049 0.7138 0.0128 0.0388 Uiso 1.0 4 calc R . .
H37 H 0.1374 0.6431 0.3950 0.0498 Uiso 1.0 4 calc R . .
H38 H 0.1957 0.5832 0.5319 0.0640 Uiso 1.0 4 calc R . .
H40 H -0.0232 0.5451 0.5998 0.0701 Uiso 1.0 4 calc R . .
H41 H -0.0813 0.6055 0.4640 0.0542 Uiso 1.0 4 calc R . .
H43 H -0.0896 0.7942 0.3128 0.0448 Uiso 1.0 4 calc R . .
H44 H -0.1305 0.8672 0.4185 0.0521 Uiso 1.0 4 calc R . .
H45 H -0.0531 0.9513 0.4632 0.0529 Uiso 1.0 4 calc R . .
H46 H 0.0658 0.9634 0.3979 0.0577 Uiso 1.0 4 calc R . .
H47 H 0.1074 0.8920 0.2905 0.0472 Uiso 1.0 4 calc R . .
H50 H 0.2415 0.7647 0.3325 0.0413 Uiso 1.0 4 calc R . .
H51 H 0.3404 0.8049 0.4570 0.0468 Uiso 1.0 4 calc R . .
H53 H 0.4416 0.8861 0.2365 0.0500 Uiso 1.0 4 calc R . .
H54 H 0.3454 0.8433 0.1117 0.0469 Uiso 1.0 4 calc R . .
H56 H 0.1968 0.6569 -0.0088 0.0464 Uiso 1.0 4 calc R . .
H57 H 0.2723 0.5791 -0.0613 0.0531 Uiso 1.0 4 calc R . .
H58 H 0.2782 0.4870 0.0215 0.0469 Uiso 1.0 4 calc R . .
H59 H 0.2077 0.4734 0.1571 0.0460 Uiso 1.0 4 calc R . .
H60 H 0.1274 0.5485 0.2059 0.0420 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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
F1 C9 1.360(4) yes . .
F2 C22 1.356(4) yes . .
F3 C39 1.363(4) yes . .
F4 C52 1.367(3) yes . .
O1 C5 1.229(3) yes . .
O2 C18 1.239(3) yes . .
O3 C35 1.230(3) yes . .
O4 C48 1.231(4) yes . .
N1 N2 1.327(3) yes . .
N1 C2 1.473(3) yes . .
N1 C12 1.430(3) yes . .
N2 C3 1.312(3) yes . .
N3 N4 1.343(3) yes . .
N3 C4 1.475(3) yes . .
N3 C25 1.427(3) yes . .
N4 C1 1.310(3) yes . .
N5 C2 1.448(3) yes . .
N5 C4 1.444(3) yes . .
N6 N7 1.338(3) yes . .
N6 C32 1.470(3) yes . .
N6 C42 1.423(4) yes . .
N7 C33 1.298(4) yes . .
N8 N9 1.344(3) yes . .
N8 C34 1.479(4) yes . .
N8 C55 1.423(4) yes . .
N9 C31 1.301(4) yes . .
N10 C32 1.455(4) yes . .
N10 C34 1.439(4) yes . .
C1 C2 1.511(4) yes . .
C1 C5 1.484(3) yes . .
C3 C4 1.519(4) yes . .
C3 C18 1.467(3) yes . .
C5 C6 1.484(4) yes . .
C6 C7 1.391(4) yes . .
C6 C11 1.393(4) yes . .
C7 C8 1.382(4) yes . .
C8 C9 1.377(4) yes . .
C9 C10 1.367(5) yes . .
C10 C11 1.390(4) yes . .
C12 C13 1.383(3) yes . .
C12 C17 1.393(4) yes . .
C13 C14 1.387(4) yes . .
C14 C15 1.375(4) yes . .
C15 C16 1.388(4) yes . .
C16 C17 1.383(4) yes . .
C18 C19 1.487(4) yes . .
C19 C20 1.392(4) yes . .
C19 C24 1.396(4) yes . .
C20 C21 1.389(4) yes . .
C21 C22 1.370(4) yes . .
C22 C23 1.361(5) yes . .
C23 C24 1.385(4) yes . .
C25 C26 1.390(3) yes . .
C25 C30 1.386(4) yes . .
C26 C27 1.393(4) yes . .
C27 C28 1.376(4) yes . .
C28 C29 1.383(4) yes . .
C29 C30 1.385(4) yes . .
C31 C32 1.515(4) yes . .
C31 C35 1.480(4) yes . .
C33 C34 1.517(4) yes . .
C33 C48 1.479(4) yes . .
C35 C36 1.491(4) yes . .
C36 C37 1.396(4) yes . .
C36 C41 1.381(4) yes . .
C37 C38 1.386(4) yes . .
C38 C39 1.368(5) yes . .
C39 C40 1.367(5) yes . .
C40 C41 1.385(4) yes . .
C42 C43 1.389(4) yes . .
C42 C47 1.384(4) yes . .
C43 C44 1.385(4) yes . .
C44 C45 1.375(4) yes . .
C45 C46 1.377(4) yes . .
C46 C47 1.382(4) yes . .
C48 C49 1.487(4) yes . .
C49 C50 1.393(4) yes . .
C49 C54 1.393(4) yes . .
C50 C51 1.385(4) yes . .
C51 C52 1.373(4) yes . .
C52 C53 1.365(4) yes . .
C53 C54 1.385(4) yes . .
C55 C56 1.390(4) yes . .
C55 C60 1.395(4) yes . .
C56 C57 1.389(4) yes . .
C57 C58 1.381(4) yes . .
C58 C59 1.379(4) yes . .
C59 C60 1.379(4) yes . .
N5 H5 0.880 no . .
N10 H10 0.880 no . .
C2 H2 1.000 no . .
C4 H4 1.000 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10A 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 1.000 no . .
C34 H34 1.000 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 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
N2 N1 C2 117.82(18) yes . . .
N2 N1 C12 116.06(19) yes . . .
C2 N1 C12 125.75(17) yes . . .
N1 N2 C3 119.9(2) yes . . .
N4 N3 C4 118.24(18) yes . . .
N4 N3 C25 115.75(19) yes . . .
C4 N3 C25 125.67(18) yes . . .
N3 N4 C1 119.3(2) yes . . .
C2 N5 C4 108.43(18) yes . . .
N7 N6 C32 118.2(2) yes . . .
N7 N6 C42 116.48(19) yes . . .
C32 N6 C42 125.3(2) yes . . .
N6 N7 C33 119.3(2) yes . . .
N9 N8 C34 117.9(2) yes . . .
N9 N8 C55 116.5(2) yes . . .
C34 N8 C55 125.5(2) yes . . .
N8 N9 C31 119.6(2) yes . . .
C32 N10 C34 107.59(18) yes . . .
N4 C1 C2 123.46(19) yes . . .
N4 C1 C5 114.6(2) yes . . .
C2 C1 C5 121.3(2) yes . . .
N1 C2 N5 105.96(17) yes . . .
N1 C2 C1 110.5(2) yes . . .
N5 C2 C1 110.45(18) yes . . .
N2 C3 C4 123.70(19) yes . . .
N2 C3 C18 115.3(2) yes . . .
C4 C3 C18 120.25(19) yes . . .
N3 C4 N5 110.63(18) yes . . .
N3 C4 C3 111.54(19) yes . . .
N5 C4 C3 104.79(18) yes . . .
O1 C5 C1 120.0(3) yes . . .
O1 C5 C6 121.7(2) yes . . .
C1 C5 C6 118.4(2) yes . . .
C5 C6 C7 121.9(2) yes . . .
C5 C6 C11 119.2(3) yes . . .
C7 C6 C11 118.9(3) yes . . .
C6 C7 C8 121.0(3) yes . . .
C7 C8 C9 118.1(3) yes . . .
F1 C9 C8 118.3(3) yes . . .
F1 C9 C10 118.6(3) yes . . .
C8 C9 C10 123.0(3) yes . . .
C9 C10 C11 118.2(3) yes . . .
C6 C11 C10 120.7(3) yes . . .
N1 C12 C13 121.2(2) yes . . .
N1 C12 C17 118.95(19) yes . . .
C13 C12 C17 119.8(2) yes . . .
C12 C13 C14 119.5(3) yes . . .
C13 C14 C15 121.1(3) yes . . .
C14 C15 C16 119.4(3) yes . . .
C15 C16 C17 120.2(3) yes . . .
C12 C17 C16 120.0(3) yes . . .
O2 C18 C3 119.6(3) yes . . .
O2 C18 C19 119.8(2) yes . . .
C3 C18 C19 120.59(19) yes . . .
C18 C19 C20 123.4(2) yes . . .
C18 C19 C24 117.4(2) yes . . .
C20 C19 C24 119.2(3) yes . . .
C19 C20 C21 120.6(3) yes . . .
C20 C21 C22 117.8(3) yes . . .
F2 C22 C21 118.4(3) yes . . .
F2 C22 C23 118.0(3) yes . . .
C21 C22 C23 123.6(3) yes . . .
C22 C23 C24 118.5(3) yes . . .
C19 C24 C23 120.2(3) yes . . .
N3 C25 C26 120.3(3) yes . . .
N3 C25 C30 119.8(2) yes . . .
C26 C25 C30 119.9(3) yes . . .
C25 C26 C27 119.1(3) yes . . .
C26 C27 C28 121.1(3) yes . . .
C27 C28 C29 119.4(3) yes . . .
C28 C29 C30 120.3(3) yes . . .
C25 C30 C29 120.2(3) yes . . .
N9 C31 C32 123.4(3) yes . . .
N9 C31 C35 116.4(3) yes . . .
C32 C31 C35 119.5(2) yes . . .
N6 C32 N10 106.5(2) yes . . .
N6 C32 C31 110.92(18) yes . . .
N10 C32 C31 109.9(2) yes . . .
N7 C33 C34 123.7(3) yes . . .
N7 C33 C48 115.6(2) yes . . .
C34 C33 C48 120.2(3) yes . . .
N8 C34 N10 110.6(2) yes . . .
N8 C34 C33 109.97(18) yes . . .
N10 C34 C33 106.8(2) yes . . .
O3 C35 C31 118.5(3) yes . . .
O3 C35 C36 120.4(3) yes . . .
C31 C35 C36 121.1(3) yes . . .
C35 C36 C37 122.7(3) yes . . .
C35 C36 C41 117.7(3) yes . . .
C37 C36 C41 119.4(3) yes . . .
C36 C37 C38 120.1(3) yes . . .
C37 C38 C39 118.0(3) yes . . .
F3 C39 C38 118.5(3) yes . . .
F3 C39 C40 117.7(3) yes . . .
C38 C39 C40 123.8(3) yes . . .
C39 C40 C41 117.6(3) yes . . .
C36 C41 C40 121.0(3) yes . . .
N6 C42 C43 121.2(3) yes . . .
N6 C42 C47 119.4(3) yes . . .
C43 C42 C47 119.4(3) yes . . .
C42 C43 C44 119.4(3) yes . . .
C43 C44 C45 121.5(3) yes . . .
C44 C45 C46 118.7(3) yes . . .
C45 C46 C47 121.0(3) yes . . .
C42 C47 C46 120.1(3) yes . . .
O4 C48 C33 119.5(3) yes . . .
O4 C48 C49 121.1(3) yes . . .
C33 C48 C49 119.4(3) yes . . .
C48 C49 C50 122.3(3) yes . . .
C48 C49 C54 118.7(3) yes . . .
C50 C49 C54 118.9(3) yes . . .
C49 C50 C51 120.6(3) yes . . .
C50 C51 C52 118.1(3) yes . . .
F4 C52 C51 118.4(3) yes . . .
F4 C52 C53 118.2(3) yes . . .
C51 C52 C53 123.5(3) yes . . .
C52 C53 C54 117.9(3) yes . . .
C49 C54 C53 120.9(3) yes . . .
N8 C55 C56 121.0(3) yes . . .
N8 C55 C60 119.9(3) yes . . .
C56 C55 C60 119.2(3) yes . . .
C55 C56 C57 120.0(3) yes . . .
C56 C57 C58 120.8(3) yes . . .
C57 C58 C59 118.9(3) yes . . .
C58 C59 C60 121.3(3) yes . . .
C55 C60 C59 119.8(3) yes . . .
C2 N5 H5 125.790 no . . .
C4 N5 H5 125.785 no . . .
C32 N10 H10 126.207 no . . .
C34 N10 H10 126.201 no . . .
N1 C2 H2 109.969 no . . .
N5 C2 H2 109.963 no . . .
C1 C2 H2 109.967 no . . .
N3 C4 H4 109.931 no . . .
N5 C4 H4 109.930 no . . .
C3 C4 H4 109.918 no . . .
C6 C7 H7 119.514 no . . .
C8 C7 H7 119.518 no . . .
C7 C8 H8 120.922 no . . .
C9 C8 H8 120.938 no . . .
C9 C10 H10A 120.904 no . . .
C11 C10 H10A 120.900 no . . .
C6 C11 H11 119.643 no . . .
C10 C11 H11 119.642 no . . .
C12 C13 H13 120.267 no . . .
C14 C13 H13 120.250 no . . .
C13 C14 H14 119.460 no . . .
C15 C14 H14 119.459 no . . .
C14 C15 H15 120.317 no . . .
C16 C15 H15 120.310 no . . .
C15 C16 H16 119.894 no . . .
C17 C16 H16 119.888 no . . .
C12 C17 H17 119.998 no . . .
C16 C17 H17 120.004 no . . .
C19 C20 H20 119.702 no . . .
C21 C20 H20 119.682 no . . .
C20 C21 H21 121.108 no . . .
C22 C21 H21 121.100 no . . .
C22 C23 H23 120.736 no . . .
C24 C23 H23 120.738 no . . .
C19 C24 H24 119.912 no . . .
C23 C24 H24 119.902 no . . .
C25 C26 H26 120.465 no . . .
C27 C26 H26 120.467 no . . .
C26 C27 H27 119.430 no . . .
C28 C27 H27 119.422 no . . .
C27 C28 H28 120.311 no . . .
C29 C28 H28 120.320 no . . .
C28 C29 H29 119.825 no . . .
C30 C29 H29 119.826 no . . .
C25 C30 H30 119.903 no . . .
C29 C30 H30 119.926 no . . .
N6 C32 H32 109.816 no . . .
N10 C32 H32 109.817 no . . .
C31 C32 H32 109.813 no . . .
N8 C34 H34 109.813 no . . .
N10 C34 H34 109.822 no . . .
C33 C34 H34 109.816 no . . .
C36 C37 H37 119.929 no . . .
C38 C37 H37 119.932 no . . .
C37 C38 H38 120.996 no . . .
C39 C38 H38 120.995 no . . .
C39 C40 H40 121.192 no . . .
C41 C40 H40 121.183 no . . .
C36 C41 H41 119.507 no . . .
C40 C41 H41 119.520 no . . .
C42 C43 H43 120.317 no . . .
C44 C43 H43 120.328 no . . .
C43 C44 H44 119.242 no . . .
C45 C44 H44 119.263 no . . .
C44 C45 H45 120.665 no . . .
C46 C45 H45 120.669 no . . .
C45 C46 H46 119.521 no . . .
C47 C46 H46 119.524 no . . .
C42 C47 H47 119.936 no . . .
C46 C47 H47 119.934 no . . .
C49 C50 H50 119.679 no . . .
C51 C50 H50 119.691 no . . .
C50 C51 H51 120.948 no . . .
C52 C51 H51 120.946 no . . .
C52 C53 H53 121.032 no . . .
C54 C53 H53 121.025 no . . .
C49 C54 H54 119.536 no . . .
C53 C54 H54 119.519 no . . .
C55 C56 H56 120.011 no . . .
C57 C56 H56 120.023 no . . .
C56 C57 H57 119.618 no . . .
C58 C57 H57 119.608 no . . .
C57 C58 H58 120.534 no . . .
C59 C58 H58 120.533 no . . .
C58 C59 H59 119.369 no . . .
C60 C59 H59 119.361 no . . .
C55 C60 H60 120.083 no . . .
C59 C60 H60 120.078 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
N2 N1 C2 N5 -42.6(3) no . . . .
N2 N1 C2 C1 77.1(3) no . . . .
C2 N1 N2 C3 4.8(3) no . . . .
N2 N1 C12 C13 -172.18(18) no . . . .
N2 N1 C12 C17 6.5(3) no . . . .
C12 N1 N2 C3 178.15(17) no . . . .
C2 N1 C12 C13 0.6(4) no . . . .
C2 N1 C12 C17 179.30(18) no . . . .
C12 N1 C2 N5 144.7(2) no . . . .
C12 N1 C2 C1 -95.6(3) no . . . .
N1 N2 C3 C4 7.3(4) no . . . .
N1 N2 C3 C18 177.28(17) no . . . .
N4 N3 C4 N5 -40.9(3) no . . . .
N4 N3 C4 C3 75.3(3) no . . . .
C4 N3 N4 C1 4.7(3) no . . . .
N4 N3 C25 C26 -159.39(19) no . . . .
N4 N3 C25 C30 19.2(3) no . . . .
C25 N3 N4 C1 -168.99(18) no . . . .
C4 N3 C25 C26 27.5(4) no . . . .
C4 N3 C25 C30 -153.9(2) no . . . .
C25 N3 C4 N5 132.1(2) no . . . .
C25 N3 C4 C3 -111.7(3) no . . . .
N3 N4 C1 C2 8.8(4) no . . . .
N3 N4 C1 C5 179.82(18) no . . . .
C2 N5 C4 N3 62.2(3) no . . . .
C2 N5 C4 C3 -58.1(2) no . . . .
C4 N5 C2 N1 71.2(2) no . . . .
C4 N5 C2 C1 -48.5(3) no . . . .
N7 N6 C32 N10 -44.3(3) no . . . .
N7 N6 C32 C31 75.2(3) no . . . .
C32 N6 N7 C33 7.7(3) no . . . .
N7 N6 C42 C43 -168.10(17) no . . . .
N7 N6 C42 C47 11.3(3) no . . . .
C42 N6 N7 C33 -175.79(17) no . . . .
C32 N6 C42 C43 8.1(4) no . . . .
C32 N6 C42 C47 -172.45(18) no . . . .
C42 N6 C32 N10 139.5(2) no . . . .
C42 N6 C32 C31 -101.0(3) no . . . .
N6 N7 C33 C34 5.1(4) no . . . .
N6 N7 C33 C48 177.25(17) no . . . .
N9 N8 C34 N10 -41.1(3) no . . . .
N9 N8 C34 C33 76.6(3) no . . . .
C34 N8 N9 C31 5.1(3) no . . . .
N9 N8 C55 C56 -174.00(17) no . . . .
N9 N8 C55 C60 5.7(3) no . . . .
C55 N8 N9 C31 -177.43(17) no . . . .
C34 N8 C55 C56 3.2(4) no . . . .
C34 N8 C55 C60 -177.14(18) no . . . .
C55 N8 C34 N10 141.8(2) no . . . .
C55 N8 C34 C33 -100.5(3) no . . . .
N8 N9 C31 C32 6.6(3) no . . . .
N8 N9 C31 C35 176.70(16) no . . . .
C32 N10 C34 N8 63.2(3) no . . . .
C32 N10 C34 C33 -56.4(3) no . . . .
C34 N10 C32 N6 69.4(2) no . . . .
C34 N10 C32 C31 -50.8(3) no . . . .
N4 C1 C2 N1 -102.5(3) no . . . .
N4 C1 C2 N5 14.4(3) no . . . .
N4 C1 C5 O1 -151.3(3) no . . . .
N4 C1 C5 C6 29.4(3) no . . . .
C2 C1 C5 O1 20.0(4) no . . . .
C2 C1 C5 C6 -159.28(19) no . . . .
C5 C1 C2 N1 87.0(3) no . . . .
C5 C1 C2 N5 -156.1(2) no . . . .
N2 C3 C4 N3 -99.9(3) no . . . .
N2 C3 C4 N5 19.8(3) no . . . .
N2 C3 C18 O2 -159.3(2) no . . . .
N2 C3 C18 C19 19.2(3) no . . . .
C4 C3 C18 O2 11.1(4) no . . . .
C4 C3 C18 C19 -170.41(19) no . . . .
C18 C3 C4 N3 90.6(3) no . . . .
C18 C3 C4 N5 -149.68(19) no . . . .
O1 C5 C6 C7 -145.2(3) no . . . .
O1 C5 C6 C11 33.1(4) no . . . .
C1 C5 C6 C7 34.1(4) no . . . .
C1 C5 C6 C11 -147.6(2) no . . . .
C5 C6 C7 C8 178.1(2) no . . . .
C5 C6 C11 C10 179.8(2) no . . . .
C7 C6 C11 C10 -1.9(4) no . . . .
C11 C6 C7 C8 -0.2(4) no . . . .
C6 C7 C8 C9 2.2(4) no . . . .
C7 C8 C9 F1 178.4(3) no . . . .
C7 C8 C9 C10 -2.3(5) no . . . .
F1 C9 C10 C11 179.6(3) no . . . .
C8 C9 C10 C11 0.3(5) no . . . .
C9 C10 C11 C6 1.8(4) no . . . .
N1 C12 C13 C14 178.56(19) no . . . .
N1 C12 C17 C16 -178.74(19) no . . . .
C13 C12 C17 C16 -0.0(4) no . . . .
C17 C12 C13 C14 -0.1(4) no . . . .
C12 C13 C14 C15 -0.3(4) no . . . .
C13 C14 C15 C16 0.8(4) no . . . .
C14 C15 C16 C17 -0.9(4) no . . . .
C15 C16 C17 C12 0.6(4) no . . . .
O2 C18 C19 C20 -148.4(2) no . . . .
O2 C18 C19 C24 30.1(4) no . . . .
C3 C18 C19 C20 33.1(4) no . . . .
C3 C18 C19 C24 -148.4(2) no . . . .
C18 C19 C20 C21 179.0(2) no . . . .
C18 C19 C24 C23 179.5(2) no . . . .
C20 C19 C24 C23 -2.0(4) no . . . .
C24 C19 C20 C21 0.5(4) no . . . .
C19 C20 C21 C22 1.3(4) no . . . .
C20 C21 C22 F2 179.7(3) no . . . .
C20 C21 C22 C23 -1.8(4) no . . . .
F2 C22 C23 C24 178.9(3) no . . . .
C21 C22 C23 C24 0.4(5) no . . . .
C22 C23 C24 C19 1.5(4) no . . . .
N3 C25 C26 C27 178.7(2) no . . . .
N3 C25 C30 C29 -178.7(2) no . . . .
C26 C25 C30 C29 -0.1(4) no . . . .
C30 C25 C26 C27 0.1(4) no . . . .
C25 C26 C27 C28 -0.0(4) no . . . .
C26 C27 C28 C29 -0.1(5) no . . . .
C27 C28 C29 C30 0.1(5) no . . . .
C28 C29 C30 C25 -0.0(4) no . . . .
N9 C31 C32 N6 -100.1(3) no . . . .
N9 C31 C32 N10 17.5(3) no . . . .
N9 C31 C35 O3 -147.7(2) no . . . .
N9 C31 C35 C36 32.8(3) no . . . .
C32 C31 C35 O3 22.9(4) no . . . .
C32 C31 C35 C36 -156.66(19) no . . . .
C35 C31 C32 N6 90.1(3) no . . . .
C35 C31 C32 N10 -152.39(19) no . . . .
N7 C33 C34 N8 -99.8(3) no . . . .
N7 C33 C34 N10 20.2(3) no . . . .
N7 C33 C48 O4 -150.4(2) no . . . .
N7 C33 C48 C49 29.5(3) no . . . .
C34 C33 C48 O4 22.1(4) no . . . .
C34 C33 C48 C49 -158.00(19) no . . . .
C48 C33 C34 N8 88.4(3) no . . . .
C48 C33 C34 N10 -151.6(2) no . . . .
O3 C35 C36 C37 -156.7(2) no . . . .
O3 C35 C36 C41 19.4(4) no . . . .
C31 C35 C36 C37 22.9(4) no . . . .
C31 C35 C36 C41 -161.1(2) no . . . .
C35 C36 C37 C38 177.7(2) no . . . .
C35 C36 C41 C40 -178.2(2) no . . . .
C37 C36 C41 C40 -2.0(4) no . . . .
C41 C36 C37 C38 1.7(4) no . . . .
C36 C37 C38 C39 -0.3(4) no . . . .
C37 C38 C39 F3 178.4(3) no . . . .
C37 C38 C39 C40 -0.8(5) no . . . .
F3 C39 C40 C41 -178.7(3) no . . . .
C38 C39 C40 C41 0.5(5) no . . . .
C39 C40 C41 C36 0.9(5) no . . . .
N6 C42 C43 C44 179.46(18) no . . . .
N6 C42 C47 C46 -179.03(18) no . . . .
C43 C42 C47 C46 0.4(4) no . . . .
C47 C42 C43 C44 0.1(4) no . . . .
C42 C43 C44 C45 -0.6(4) no . . . .
C43 C44 C45 C46 0.7(4) no . . . .
C44 C45 C46 C47 -0.2(4) no . . . .
C45 C46 C47 C42 -0.3(4) no . . . .
O4 C48 C49 C50 -146.2(3) no . . . .
O4 C48 C49 C54 30.4(4) no . . . .
C33 C48 C49 C50 33.8(4) no . . . .
C33 C48 C49 C54 -149.5(2) no . . . .
C48 C49 C50 C51 176.7(2) no . . . .
C48 C49 C54 C53 -178.0(2) no . . . .
C50 C49 C54 C53 -1.2(4) no . . . .
C54 C49 C50 C51 0.0(4) no . . . .
C49 C50 C51 C52 1.0(4) no . . . .
C50 C51 C52 F4 179.0(2) no . . . .
C50 C51 C52 C53 -0.8(4) no . . . .
F4 C52 C53 C54 179.9(2) no . . . .
C51 C52 C53 C54 -0.4(4) no . . . .
C52 C53 C54 C49 1.4(4) no . . . .
N8 C55 C56 C57 -178.01(18) no . . . .
N8 C55 C60 C59 179.58(18) no . . . .
C56 C55 C60 C59 -0.8(4) no . . . .
C60 C55 C56 C57 2.3(4) no . . . .
C55 C56 C57 C58 -2.0(4) no . . . .
C56 C57 C58 C59 -0.0(4) no . . . .
C57 C58 C59 C60 1.6(4) no . . . .
C58 C59 C60 C55 -1.2(4) 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
F2 C20 3.599(3) no . .
F2 C24 3.591(4) no . .
F3 C41 3.592(4) no . .
O1 N4 3.430(3) no . .
O1 C2 2.920(3) no . .
O1 C7 3.566(4) no . .
O1 C11 2.886(4) no . .
O1 C13 3.154(3) no . .
O2 N2 3.452(3) no . .
O2 N3 3.576(3) no . .
O2 C4 2.862(3) no . .
O2 C20 3.587(3) no . .
O2 C24 2.814(4) no . .
O2 C26 3.227(4) no . .
O3 N9 3.414(3) no . .
O3 C32 2.861(4) no . .
O3 C41 2.788(4) no . .
O3 C43 3.224(4) no . .
O4 N7 3.421(3) no . .
O4 C34 2.892(4) no . .
O4 C50 3.575(3) no . .
O4 C54 2.860(3) no . .
O4 C56 3.244(4) no . .
N1 N3 3.552(3) no . .
N1 N4 3.363(3) no . .
N1 C4 2.822(3) no . .
N1 C5 3.339(3) no . .
N1 C18 3.590(3) no . .
N2 N3 3.370(3) no . .
N2 N4 3.555(3) no . .
N2 N5 2.667(3) no . .
N2 C1 3.083(3) no . .
N2 C17 2.691(3) no . .
N2 C19 2.815(3) no . .
N2 C20 2.869(3) no . .
N3 C2 2.808(3) no . .
N3 C18 3.370(3) no . .
N4 N5 2.769(3) no . .
N4 C3 3.109(3) no . .
N4 C6 2.810(3) no . .
N4 C7 2.899(4) no . .
N4 C30 2.729(3) no . .
N6 N8 3.531(3) no . .
N6 N9 3.344(3) no . .
N6 C34 2.799(4) no . .
N6 C35 3.348(4) no . .
N7 N8 3.337(3) no . .
N7 N9 3.522(3) no . .
N7 N10 2.703(3) no . .
N7 C31 3.086(4) no . .
N7 C47 2.708(4) no . .
N7 C49 2.843(3) no . .
N7 C50 2.952(3) no . .
N8 C32 2.805(4) no . .
N8 C48 3.333(4) no . .
N9 N10 2.766(3) no . .
N9 C33 3.092(4) no . .
N9 C36 2.913(4) no . .
N9 C37 2.949(4) no . .
N9 C60 2.720(4) no . .
C1 C3 3.119(3) no . .
C1 C4 2.689(3) no . .
C1 C7 3.016(4) no . .
C1 C12 3.424(4) no . .
C1 C25 3.553(4) no . .
C2 C3 2.675(3) no . .
C2 C13 3.007(4) no . .
C3 C12 3.560(3) no . .
C3 C20 3.079(4) no . .
C3 C25 3.571(4) no . .
C4 C26 3.043(4) no . .
C6 C9 2.748(4) no . .
C7 C10 2.775(4) no . .
C8 C11 2.775(4) no . .
C12 C15 2.778(4) no . .
C13 C16 2.773(4) no . .
C14 C17 2.759(4) no . .
C19 C22 2.737(4) no . .
C20 C23 2.773(4) no . .
C21 C24 2.782(4) no . .
C25 C28 2.781(4) no . .
C26 C29 2.776(4) no . .
C27 C30 2.758(4) no . .
C31 C33 3.125(4) no . .
C31 C34 2.688(4) no . .
C31 C37 3.051(4) no . .
C31 C42 3.464(4) no . .
C31 C55 3.557(4) no . .
C32 C33 2.677(4) no . .
C32 C43 2.996(4) no . .
C33 C42 3.547(4) no . .
C33 C50 3.045(3) no . .
C33 C55 3.457(4) no . .
C34 C56 2.998(4) no . .
C36 C39 2.730(4) no . .
C37 C40 2.781(5) no . .
C38 C41 2.772(5) no . .
C42 C45 2.785(4) no . .
C43 C46 2.759(4) no . .
C44 C47 2.747(4) no . .
C49 C52 2.741(4) no . .
C50 C53 2.779(4) no . .
C51 C54 2.772(4) no . .
C55 C58 2.790(4) no . .
C56 C59 2.759(4) no . .
C57 C60 2.764(4) no . .
F1 C37 3.413(4) no . .
F1 C38 3.451(4) no . .
F2 C15 3.426(4) no . 3_676
F2 C16 3.349(4) no . 3_676
F2 C30 3.496(3) no . 4_565
F2 C52 3.507(4) no . 3_676
F2 C53 3.072(4) no . 3_676
F3 C23 3.263(4) no . 2_646
F3 C41 3.558(4) no . 3_566
F3 C47 3.272(4) no . 4_565
F4 O1 3.538(3) no . 4_565
F4 C20 3.374(3) no . .
F4 C21 3.500(3) no . .
O1 F4 3.538(3) no . 4_564
O1 C20 3.330(3) no . 4_564
O2 O3 3.490(3) no . 4_665
O2 N5 3.044(3) no . 4_565
O2 N10 3.356(3) no . 4_665
O2 C2 3.564(3) no . 4_565
O2 C32 3.180(3) no . 4_665
O3 O2 3.490(3) no . 4_464
O3 N5 3.054(3) no . 1_455
O3 C4 3.078(3) no . 1_455
O4 C50 3.418(4) no . 4_564
O4 C51 3.282(4) no . 4_564
N5 O2 3.044(3) no . 4_564
N5 O3 3.054(3) no . 1_655
N5 C18 3.588(3) no . 4_564
N5 C43 3.506(3) no . 1_655
N10 O2 3.356(3) no . 4_464
C2 O2 3.564(3) no . 4_564
C4 O3 3.078(3) no . 1_655
C5 C20 3.496(4) no . 4_564
C7 C51 3.411(4) no . .
C7 C52 3.549(4) no . .
C8 C14 3.553(4) no . 4_565
C8 C50 3.408(4) no . .
C8 C51 3.295(4) no . .
C9 C50 3.583(4) no . .
C13 C25 3.588(4) no . 4_564
C13 C29 3.599(4) no . 4_564
C13 C30 3.464(4) no . 4_564
C14 C8 3.553(4) no . 4_564
C14 C29 3.485(4) no . 4_564
C14 C30 3.477(4) no . 4_564
C15 F2 3.426(4) no . 3_676
C16 F2 3.349(4) no . 3_676
C18 N5 3.588(3) no . 4_565
C20 F4 3.374(3) no . .
C20 O1 3.330(3) no . 4_565
C20 C5 3.496(4) no . 4_565
C21 F4 3.500(3) no . .
C22 C30 3.545(4) no . 4_565
C23 F3 3.263(4) no . 2_656
C23 C30 3.383(4) no . 4_565
C25 C13 3.588(4) no . 4_565
C29 C13 3.599(4) no . 4_565
C29 C14 3.485(4) no . 4_565
C30 F2 3.496(3) no . 4_564
C30 C13 3.464(4) no . 4_565
C30 C14 3.477(4) no . 4_565
C30 C22 3.545(4) no . 4_564
C30 C23 3.383(4) no . 4_564
C32 O2 3.180(3) no . 4_464
C37 F1 3.413(4) no . .
C38 F1 3.451(4) no . .
C39 C40 3.582(5) no . 3_566
C39 C47 3.546(4) no . 4_565
C40 C39 3.582(5) no . 3_566
C40 C40 3.287(5) no . 3_566
C40 C47 3.578(4) no . 4_565
C41 F3 3.558(4) no . 3_566
C43 N5 3.506(3) no . 1_455
C45 C59 3.446(4) no . 2_555
C46 C55 3.411(4) no . 4_565
C46 C56 3.294(4) no . 4_565
C47 F3 3.272(4) no . 4_564
C47 C39 3.546(4) no . 4_564
C47 C40 3.578(4) no . 4_564
C47 C56 3.330(4) no . 4_565
C50 O4 3.418(4) no . 4_565
C50 C8 3.408(4) no . .
C50 C9 3.583(4) no . .
C51 O4 3.282(4) no . 4_565
C51 C7 3.411(4) no . .
C51 C8 3.295(4) no . .
C51 C56 3.586(4) no . 4_565
C51 C57 3.462(4) no . 4_565
C52 F2 3.507(4) no . 3_676
C52 C7 3.549(4) no . .
C53 F2 3.072(4) no . 3_676
C55 C46 3.411(4) no . 4_564
C56 C46 3.294(4) no . 4_564
C56 C47 3.330(4) no . 4_564
C56 C51 3.586(4) no . 4_564
C57 C51 3.462(4) no . 4_564
C59 C45 3.446(4) no . 2_545
F1 H8 2.5393 no . .
F1 H10A 2.5355 no . .
F2 H21 2.5338 no . .
F2 H23 2.5120 no . .
F3 H38 2.5364 no . .
F3 H40 2.5237 no . .
F4 H51 2.5402 no . .
F4 H53 2.5307 no . .
O1 H2 2.5979 no . .
O1 H11 2.6498 no . .
O1 H13 2.4587 no . .
O2 H4 2.5269 no . .
O2 H24 2.5479 no . .
O2 H26 2.3468 no . .
O3 H32 2.4954 no . .
O3 H41 2.4927 no . .
O3 H43 2.4289 no . .
O4 H34 2.5428 no . .
O4 H54 2.6128 no . .
O4 H56 2.5008 no . .
N1 H5 2.9625 no . .
N1 H13 2.6335 no . .
N1 H17 2.5960 no . .
N1 H20 3.4489 no . .
N2 H2 3.2052 no . .
N2 H4 3.2079 no . .
N2 H5 3.3503 no . .
N2 H17 2.3606 no . .
N2 H20 2.4775 no . .
N3 H5 3.0782 no . .
N3 H7 3.4617 no . .
N3 H26 2.6255 no . .
N3 H30 2.6021 no . .
N4 H2 3.1912 no . .
N4 H4 3.2268 no . .
N4 H5 3.5121 no . .
N4 H7 2.5531 no . .
N4 H30 2.4240 no . .
N6 H10 2.9863 no . .
N6 H43 2.6359 no . .
N6 H47 2.5894 no . .
N6 H50 3.5348 no . .
N7 H10 3.4051 no . .
N7 H32 3.2177 no . .
N7 H34 3.1980 no . .
N7 H47 2.3833 no . .
N7 H50 2.5890 no . .
N8 H10 3.0747 no . .
N8 H37 3.4546 no . .
N8 H56 2.6270 no . .
N8 H60 2.6128 no . .
N9 H10 3.5035 no . .
N9 H32 3.1938 no . .
N9 H34 3.2274 no . .
N9 H37 2.4932 no . .
N9 H60 2.3949 no . .
C1 H5 3.1715 no . .
C1 H7 2.7326 no . .
C1 H13 3.3250 no . .
C1 H30 3.5900 no . .
C2 H4 3.2218 no . .
C2 H13 2.6826 no . .
C3 H5 3.0458 no . .
C3 H17 3.5939 no . .
C3 H20 2.8213 no . .
C3 H26 3.3303 no . .
C4 H2 3.2161 no . .
C4 H26 2.7567 no . .
C5 H2 2.7221 no . .
C5 H7 2.6783 no . .
C5 H11 2.6291 no . .
C5 H13 3.1408 no . .
C6 H8 3.2737 no . .
C6 H10A 3.2793 no . .
C7 H11 3.2557 no . .
C8 H10A 3.2657 no . .
C9 H7 3.2264 no . .
C9 H11 3.2250 no . .
C10 H8 3.2644 no . .
C11 H7 3.2554 no . .
C12 H2 2.7007 no . .
C12 H14 3.2483 no . .
C12 H16 3.2617 no . .
C13 H2 2.6738 no . .
C13 H15 3.2627 no . .
C13 H17 3.2591 no . .
C14 H16 3.2434 no . .
C15 H13 3.2605 no . .
C15 H17 3.2596 no . .
C16 H14 3.2426 no . .
C17 H13 3.2622 no . .
C17 H15 3.2609 no . .
C17 H20 3.5599 no . .
C18 H4 2.6851 no . .
C18 H20 2.7129 no . .
C18 H24 2.6016 no . .
C18 H26 3.0911 no . .
C19 H21 3.2785 no . .
C19 H23 3.2726 no . .
C20 H17 3.1666 no . .
C20 H24 3.2640 no . .
C21 H23 3.2580 no . .
C22 H20 3.2237 no . .
C22 H24 3.2201 no . .
C23 H21 3.2591 no . .
C24 H20 3.2635 no . .
C25 H4 2.6637 no . .
C25 H27 3.2559 no . .
C25 H29 3.2585 no . .
C26 H4 2.7141 no . .
C26 H28 3.2695 no . .
C26 H30 3.2608 no . .
C27 H29 3.2404 no . .
C28 H26 3.2681 no . .
C28 H30 3.2576 no . .
C29 H27 3.2389 no . .
C30 H26 3.2638 no . .
C30 H28 3.2603 no . .
C31 H10 3.1644 no . .
C31 H37 2.7507 no . .
C31 H43 3.3056 no . .
C32 H34 3.2137 no . .
C32 H43 2.6771 no . .
C33 H10 3.0817 no . .
C33 H47 3.5945 no . .
C33 H50 2.7668 no . .
C33 H56 3.3438 no . .
C34 H32 3.2075 no . .
C34 H56 2.6671 no . .
C35 H32 2.6729 no . .
C35 H37 2.7115 no . .
C35 H41 2.5902 no . .
C35 H43 3.0782 no . .
C36 H38 3.2755 no . .
C36 H40 3.2688 no . .
C37 H41 3.2559 no . .
C37 H60 3.5514 no . .
C38 H40 3.2655 no . .
C39 H37 3.2231 no . .
C39 H41 3.2151 no . .
C40 H38 3.2642 no . .
C41 H37 3.2564 no . .
C42 H32 2.6658 no . .
C42 H44 3.2497 no . .
C42 H46 3.2509 no . .
C43 H32 2.6448 no . .
C43 H45 3.2657 no . .
C43 H47 3.2531 no . .
C44 H46 3.2255 no . .
C45 H43 3.2621 no . .
C45 H47 3.2542 no . .
C46 H44 3.2241 no . .
C47 H43 3.2547 no . .
C47 H45 3.2596 no . .
C48 H34 2.6919 no . .
C48 H50 2.6937 no . .
C48 H54 2.6196 no . .
C48 H56 3.1621 no . .
C49 H51 3.2753 no . .
C49 H53 3.2788 no . .
C50 H54 3.2575 no . .
C51 H53 3.2645 no . .
C52 H50 3.2258 no . .
C52 H54 3.2163 no . .
C53 H51 3.2631 no . .
C54 H50 3.2585 no . .
C55 H34 2.6793 no . .
C55 H57 3.2611 no . .
C55 H59 3.2562 no . .
C56 H34 2.6325 no . .
C56 H58 3.2669 no . .
C56 H60 3.2616 no . .
C57 H59 3.2347 no . .
C58 H56 3.2624 no . .
C58 H60 3.2583 no . .
C59 H57 3.2361 no . .
C60 H56 3.2617 no . .
C60 H58 3.2611 no . .
H2 H5 2.3198 no . .
H2 H13 2.1086 no . .
H4 H5 2.3114 no . .
H4 H26 2.2649 no . .
H7 H8 2.3386 no . .
H10 H32 2.3282 no . .
H10 H34 2.3104 no . .
H10A H11 2.3479 no . .
H13 H14 2.3332 no . .
H14 H15 2.3223 no . .
H15 H16 2.3407 no . .
H16 H17 2.3318 no . .
H17 H20 2.9526 no . .
H20 H21 2.3506 no . .
H23 H24 2.3442 no . .
H26 H27 2.3419 no . .
H27 H28 2.3226 no . .
H28 H29 2.3353 no . .
H29 H30 2.3317 no . .
H32 H43 2.1055 no . .
H34 H56 2.0695 no . .
H37 H38 2.3498 no . .
H37 H50 3.4216 no . .
H37 H60 3.2679 no . .
H40 H41 2.3450 no . .
H43 H44 2.3290 no . .
H44 H45 2.3236 no . .
H45 H46 2.3295 no . .
H46 H47 2.3241 no . .
H50 H51 2.3443 no . .
H53 H54 2.3429 no . .
H56 H57 2.3339 no . .
H57 H58 2.3329 no . .
H58 H59 2.3281 no . .
H59 H60 2.3214 no . .
F1 H28 3.0498 no . 3_666
F1 H29 3.0558 no . 3_666
F1 H37 2.7812 no . .
F1 H38 2.8721 no . .
F1 H50 3.5582 no . .
F1 H54 3.1935 no . 4_565
F2 H15 3.2675 no . 3_676
F2 H16 3.1380 no . 3_676
F2 H29 3.4202 no . 4_565
F2 H30 2.7874 no . 4_565
F2 H53 2.7850 no . 3_676
F2 H57 3.4726 no . 2_655
F3 H23 2.3423 no . 2_646
F3 H41 3.3159 no . 3_566
F3 H46 3.5490 no . 4_565
F3 H47 2.6689 no . 4_565
F4 H7 3.5108 no . .
F4 H11 2.7954 no . 4_565
F4 H20 2.6700 no . .
F4 H21 2.9515 no . .
F4 H57 3.2925 no . 4_565
O1 H7 3.0156 no . 4_564
O1 H8 3.2325 no . 4_564
O1 H20 2.9022 no . 4_564
O2 H2 3.0903 no . 4_565
O2 H5 2.3832 no . 4_565
O2 H10 3.0345 no . 4_665
O2 H32 2.3901 no . 4_665
O2 H44 3.0998 no . 1_655
O3 H4 2.4050 no . 1_455
O3 H5 2.5950 no . 1_455
O3 H10 3.0340 no . 4_565
O3 H24 2.9006 no . 4_464
O4 H8 3.2878 no . 4_564
O4 H37 3.2966 no . 4_564
O4 H50 2.8578 no . 4_564
O4 H51 2.5905 no . 4_564
N2 H44 3.1002 no . 1_655
N2 H58 3.5640 no . 2_655
N2 H59 3.5288 no . 2_655
N3 H13 3.5722 no . 4_565
N5 H26 3.3698 no . 4_564
N5 H32 3.4699 no . 1_655
N5 H43 2.7033 no . 1_655
N5 H44 3.4831 no . 1_655
C2 H26 3.5780 no . 4_564
C3 H44 2.8471 no . 1_655
C4 H43 3.1092 no . 1_655
C4 H44 3.3488 no . 1_655
C5 H20 3.3892 no . 4_564
C7 H13 3.4973 no . 4_565
C7 H14 3.2025 no . 4_565
C8 H14 2.7952 no . 4_565
C8 H50 3.4623 no . .
C8 H51 3.2669 no . .
C8 H54 3.1873 no . 4_565
C9 H14 3.3395 no . 4_565
C9 H16 3.5671 no . 2_645
C9 H50 3.4037 no . .
C10 H16 2.9813 no . 2_645
C11 H16 3.2610 no . 2_645
C11 H21 3.4463 no . 4_564
C11 H51 3.3418 no . 4_564
C12 H53 2.9841 no . .
C13 H8 3.5630 no . 4_564
C13 H53 2.9424 no . .
C14 H8 3.2792 no . 4_564
C14 H15 2.9528 no . 3_675
C14 H29 3.5437 no . 4_564
C14 H30 3.5312 no . 4_564
C14 H53 2.8575 no . .
C15 H14 3.2672 no . 3_675
C15 H15 2.9955 no . 3_675
C15 H29 3.5964 no . 4_564
C15 H53 2.8238 no . .
C16 H10A 3.5512 no . 2_655
C16 H53 2.8745 no . .
C17 H53 2.9496 no . .
C17 H58 3.3139 no . 2_655
C17 H59 3.2736 no . 2_655
C18 H2 3.0905 no . 4_565
C18 H5 3.1649 no . 4_565
C18 H44 2.8926 no . 1_655
C19 H2 3.4162 no . 4_565
C19 H5 3.5524 no . 4_565
C19 H58 3.0839 no . 2_655
C20 H58 3.0824 no . 2_655
C21 H30 3.5581 no . 4_565
C21 H58 3.1438 no . 2_655
C22 H30 2.8250 no . 4_565
C22 H57 3.4602 no . 2_655
C22 H58 3.1496 no . 2_655
C23 H30 2.9714 no . 4_565
C23 H57 3.5708 no . 2_655
C23 H58 3.1767 no . 2_655
C24 H58 3.1466 no . 2_655
C25 H2 3.4662 no . 4_565
C25 H13 3.2351 no . 4_565
C25 H41 3.3202 no . 1_655
C26 H2 3.1321 no . 4_565
C26 H5 3.3808 no . 4_565
C26 H13 3.5818 no . 4_565
C26 H41 2.8509 no . 1_655
C27 H40 3.1854 no . 1_655
C27 H41 2.9973 no . 1_655
C27 H59 3.4501 no . 3_666
C28 H38 3.4059 no . 3_666
C28 H40 3.5305 no . 1_655
C28 H41 3.5687 no . 1_655
C28 H59 3.2924 no . 3_666
C29 H15 3.5715 no . 2_645
C29 H23 3.5757 no . 4_564
C29 H38 3.2367 no . 3_666
C30 H13 3.3939 no . 4_565
C30 H14 3.4082 no . 4_565
C30 H23 3.2037 no . 4_564
C32 H5 3.5625 no . 1_455
C35 H4 3.5428 no . 1_455
C35 H10 3.2886 no . 4_565
C35 H24 3.3326 no . 4_464
C36 H10 3.4148 no . 4_565
C38 H28 3.4212 no . 3_666
C38 H29 3.5976 no . 3_666
C39 H40 3.3700 no . 3_566
C39 H47 3.0320 no . 4_565
C40 H27 3.5028 no . 1_455
C40 H40 3.2673 no . 3_566
C40 H47 3.4135 no . 4_565
C41 H40 3.5526 no . 3_566
C42 H27 3.3469 no . 4_464
C42 H34 3.2984 no . 4_565
C43 H4 3.3735 no . 1_455
C43 H5 3.0168 no . 1_455
C43 H10 2.9814 no . 4_565
C43 H27 2.8913 no . 4_464
C43 H34 3.5134 no . 4_565
C44 H4 3.5992 no . 1_455
C44 H10 3.1298 no . 4_565
C44 H27 3.0258 no . 4_464
C44 H59 3.1200 no . 2_555
C45 H27 3.5879 no . 4_464
C45 H45 3.4730 no . 3_576
C45 H59 3.1454 no . 2_555
C45 H60 3.5194 no . 2_555
C46 H45 3.3764 no . 3_576
C46 H56 3.4980 no . 4_565
C47 H34 3.4349 no . 4_565
C47 H40 3.3661 no . 4_564
C47 H56 3.1765 no . 4_565
C48 H38 3.4759 no . 4_564
C50 H8 3.5770 no . .
C50 H56 3.1995 no . 4_565
C50 H57 3.4149 no . 4_565
C51 H7 3.4556 no . .
C51 H8 3.2380 no . .
C51 H11 3.3393 no . 4_565
C51 H56 3.0580 no . 4_565
C51 H57 2.8143 no . 4_565
C52 H7 3.3592 no . .
C52 H11 3.5258 no . 4_565
C52 H57 3.0179 no . 4_565
C54 H8 3.1754 no . 4_564
C54 H38 3.4628 no . 4_564
C55 H10A 2.9114 no . .
C55 H46 3.3159 no . 4_564
C56 H10A 2.8736 no . .
C56 H46 3.1720 no . 4_564
C56 H47 3.2419 no . 4_564
C56 H51 3.1972 no . 4_564
C57 H10A 2.8976 no . .
C57 H46 3.1871 no . 4_564
C57 H47 3.3551 no . 4_564
C57 H51 3.2700 no . 4_564
C58 H10A 2.9287 no . .
C58 H17 2.9777 no . 2_645
C58 H46 3.3844 no . 4_564
C59 H10A 2.9149 no . .
C59 H17 3.1932 no . 2_645
C59 H28 3.2011 no . 3_666
C59 H44 3.4606 no . 2_545
C59 H45 2.9533 no . 2_545
C59 H46 3.5412 no . 4_564
C60 H10A 2.9227 no . .
C60 H28 3.1957 no . 3_666
C60 H45 3.1660 no . 2_545
C60 H46 3.5048 no . 4_564
H2 O2 3.0903 no . 4_564
H2 C18 3.0905 no . 4_564
H2 C19 3.4162 no . 4_564
H2 C25 3.4662 no . 4_564
H2 C26 3.1321 no . 4_564
H2 H26 2.9888 no . 4_564
H4 O3 2.4050 no . 1_655
H4 C35 3.5428 no . 1_655
H4 C43 3.3735 no . 1_655
H4 C44 3.5992 no . 1_655
H4 H10 2.8964 no . 4_665
H4 H41 3.3838 no . 1_655
H4 H43 2.6763 no . 1_655
H4 H44 3.1224 no . 1_655
H5 O2 2.3832 no . 4_564
H5 O3 2.5950 no . 1_655
H5 C18 3.1649 no . 4_564
H5 C19 3.5524 no . 4_564
H5 C26 3.3808 no . 4_564
H5 C32 3.5625 no . 1_655
H5 C43 3.0168 no . 1_655
H5 H24 3.3621 no . 4_564
H5 H26 2.7814 no . 4_564
H5 H27 3.4885 no . 4_564
H5 H32 2.6021 no . 1_655
H5 H43 2.1555 no . 1_655
H5 H44 3.4900 no . 1_655
H7 F4 3.5108 no . .
H7 O1 3.0156 no . 4_565
H7 C51 3.4556 no . .
H7 C52 3.3592 no . .
H7 H13 2.9943 no . 4_565
H7 H14 3.3629 no . 4_565
H7 H51 3.5633 no . .
H8 O1 3.2325 no . 4_565
H8 O4 3.2878 no . 4_565
H8 C13 3.5630 no . 4_565
H8 C14 3.2792 no . 4_565
H8 C50 3.5770 no . .
H8 C51 3.2380 no . .
H8 C54 3.1754 no . 4_565
H8 H13 3.2693 no . 4_565
H8 H14 2.7181 no . 4_565
H8 H50 3.5430 no . .
H8 H51 2.9364 no . .
H8 H54 2.3382 no . 4_565
H10 O2 3.0345 no . 4_464
H10 O3 3.0340 no . 4_564
H10 C35 3.2886 no . 4_564
H10 C36 3.4148 no . 4_564
H10 C43 2.9814 no . 4_564
H10 C44 3.1298 no . 4_564
H10 H4 2.8964 no . 4_464
H10 H26 3.3643 no . 4_464
H10 H43 2.9450 no . 4_564
H10 H44 3.1950 no . 4_564
H10A C16 3.5512 no . 2_645
H10A C55 2.9114 no . .
H10A C56 2.8736 no . .
H10A C57 2.8976 no . .
H10A C58 2.9287 no . .
H10A C59 2.9149 no . .
H10A C60 2.9227 no . .
H10A H16 2.9297 no . 2_645
H10A H56 3.3992 no . .
H10A H57 3.4543 no . .
H10A H58 3.4983 no . .
H10A H59 3.4616 no . .
H10A H60 3.4857 no . .
H11 F4 2.7954 no . 4_564
H11 C51 3.3393 no . 4_564
H11 C52 3.5258 no . 4_564
H11 H16 3.4124 no . 2_645
H11 H21 3.0019 no . 4_564
H11 H51 2.6215 no . 4_564
H11 H57 3.5891 no . .
H13 N3 3.5722 no . 4_564
H13 C7 3.4973 no . 4_564
H13 C25 3.2351 no . 4_564
H13 C26 3.5818 no . 4_564
H13 C30 3.3939 no . 4_564
H13 H7 2.9943 no . 4_564
H13 H8 3.2693 no . 4_564
H13 H53 3.5125 no . .
H14 C7 3.2025 no . 4_564
H14 C8 2.7952 no . 4_564
H14 C9 3.3395 no . 4_564
H14 C15 3.2672 no . 3_675
H14 C30 3.4082 no . 4_564
H14 H7 3.3629 no . 4_564
H14 H8 2.7181 no . 4_564
H14 H15 2.4612 no . 3_675
H14 H30 3.2102 no . 4_564
H14 H53 3.3953 no . .
H14 H54 3.5483 no . .
H15 F2 3.2675 no . 3_676
H15 C14 2.9528 no . 3_675
H15 C15 2.9955 no . 3_675
H15 C29 3.5715 no . 2_655
H15 H14 2.4612 no . 3_675
H15 H15 2.5636 no . 3_675
H15 H29 3.0077 no . 2_655
H15 H30 3.1087 no . 2_655
H15 H53 3.3392 no . .
H16 F2 3.1380 no . 3_676
H16 C9 3.5671 no . 2_655
H16 C10 2.9813 no . 2_655
H16 C11 3.2610 no . 2_655
H16 H10A 2.9297 no . 2_655
H16 H11 3.4124 no . 2_655
H16 H21 3.0242 no . 3_676
H16 H53 3.4209 no . .
H17 C58 2.9777 no . 2_655
H17 C59 3.1932 no . 2_655
H17 H53 3.5216 no . .
H17 H58 2.4319 no . 2_655
H17 H59 2.8306 no . 2_655
H20 F4 2.6700 no . .
H20 O1 2.9022 no . 4_565
H20 C5 3.3892 no . 4_565
H20 H58 3.5778 no . 2_655
H21 F4 2.9515 no . .
H21 C11 3.4463 no . 4_565
H21 H11 3.0019 no . 4_565
H21 H16 3.0242 no . 3_676
H23 F3 2.3423 no . 2_656
H23 C29 3.5757 no . 4_565
H23 C30 3.2037 no . 4_565
H23 H30 3.0093 no . 4_565
H23 H57 3.5991 no . 2_655
H24 O3 2.9006 no . 4_665
H24 C35 3.3326 no . 4_665
H24 H5 3.3621 no . 4_565
H24 H32 3.5919 no . 4_665
H26 N5 3.3698 no . 4_565
H26 C2 3.5780 no . 4_565
H26 H2 2.9888 no . 4_565
H26 H5 2.7814 no . 4_565
H26 H10 3.3643 no . 4_665
H26 H32 2.8504 no . 4_665
H26 H41 3.0185 no . 1_655
H26 H43 3.4403 no . 4_665
H27 C40 3.5028 no . 1_655
H27 C42 3.3469 no . 4_665
H27 C43 2.8913 no . 4_665
H27 C44 3.0258 no . 4_665
H27 C45 3.5879 no . 4_665
H27 H5 3.4885 no . 4_565
H27 H40 2.8963 no . 1_655
H27 H41 3.2439 no . 1_655
H27 H43 3.0671 no . 4_665
H27 H44 3.2666 no . 4_665
H27 H59 3.0308 no . 3_666
H28 F1 3.0498 no . 3_666
H28 C38 3.4212 no . 3_666
H28 C59 3.2011 no . 3_666
H28 C60 3.1957 no . 3_666
H28 H38 3.1431 no . 3_666
H28 H40 3.5121 no . 1_655
H28 H59 2.7300 no . 3_666
H28 H60 2.7388 no . 3_666
H29 F1 3.0558 no . 3_666
H29 F2 3.4202 no . 4_564
H29 C14 3.5437 no . 4_565
H29 C15 3.5964 no . 4_565
H29 C38 3.5976 no . 3_666
H29 H15 3.0077 no . 2_645
H29 H38 2.8207 no . 3_666
H30 F2 2.7874 no . 4_564
H30 C14 3.5312 no . 4_565
H30 C21 3.5581 no . 4_564
H30 C22 2.8250 no . 4_564
H30 C23 2.9714 no . 4_564
H30 H14 3.2102 no . 4_565
H30 H15 3.1087 no . 2_645
H30 H23 3.0093 no . 4_564
H32 O2 2.3901 no . 4_464
H32 N5 3.4699 no . 1_455
H32 H5 2.6021 no . 1_455
H32 H24 3.5919 no . 4_464
H32 H26 2.8504 no . 4_464
H34 C42 3.2984 no . 4_564
H34 C43 3.5134 no . 4_564
H34 C47 3.4349 no . 4_564
H37 F1 2.7812 no . .
H37 O4 3.2966 no . 4_565
H38 F1 2.8721 no . .
H38 C28 3.4059 no . 3_666
H38 C29 3.2367 no . 3_666
H38 C48 3.4759 no . 4_565
H38 C54 3.4628 no . 4_565
H38 H28 3.1431 no . 3_666
H38 H29 2.8207 no . 3_666
H38 H54 3.0754 no . 4_565
H40 C27 3.1854 no . 1_455
H40 C28 3.5305 no . 1_455
H40 C39 3.3700 no . 3_566
H40 C40 3.2673 no . 3_566
H40 C41 3.5526 no . 3_566
H40 C47 3.3661 no . 4_565
H40 H27 2.8963 no . 1_455
H40 H28 3.5121 no . 1_455
H40 H40 3.5148 no . 3_566
H40 H47 3.3997 no . 4_565
H41 F3 3.3159 no . 3_566
H41 C25 3.3202 no . 1_455
H41 C26 2.8509 no . 1_455
H41 C27 2.9973 no . 1_455
H41 C28 3.5687 no . 1_455
H41 H4 3.3838 no . 1_455
H41 H26 3.0185 no . 1_455
H41 H27 3.2439 no . 1_455
H43 N5 2.7033 no . 1_455
H43 C4 3.1092 no . 1_455
H43 H4 2.6763 no . 1_455
H43 H5 2.1555 no . 1_455
H43 H10 2.9450 no . 4_565
H43 H26 3.4403 no . 4_464
H43 H27 3.0671 no . 4_464
H44 O2 3.0998 no . 1_455
H44 N2 3.1002 no . 1_455
H44 N5 3.4831 no . 1_455
H44 C3 2.8471 no . 1_455
H44 C4 3.3488 no . 1_455
H44 C18 2.8926 no . 1_455
H44 C59 3.4606 no . 2_555
H44 H4 3.1224 no . 1_455
H44 H5 3.4900 no . 1_455
H44 H10 3.1950 no . 4_565
H44 H27 3.2666 no . 4_464
H44 H59 2.8262 no . 2_555
H45 C45 3.4730 no . 3_576
H45 C46 3.3764 no . 3_576
H45 C59 2.9533 no . 2_555
H45 C60 3.1660 no . 2_555
H45 H45 2.9020 no . 3_576
H45 H46 2.6866 no . 3_576
H45 H59 2.8939 no . 2_555
H45 H60 3.2387 no . 2_555
H46 F3 3.5490 no . 4_564
H46 C55 3.3159 no . 4_565
H46 C56 3.1720 no . 4_565
H46 C57 3.1871 no . 4_565
H46 C58 3.3844 no . 4_565
H46 C59 3.5412 no . 4_565
H46 C60 3.5048 no . 4_565
H46 H45 2.6866 no . 3_576
H46 H56 3.5913 no . 4_565
H46 H57 3.5899 no . 4_565
H47 F3 2.6689 no . 4_564
H47 C39 3.0320 no . 4_564
H47 C40 3.4135 no . 4_564
H47 C56 3.2419 no . 4_565
H47 C57 3.3551 no . 4_565
H47 H40 3.3997 no . 4_564
H47 H56 3.0544 no . 4_565
H47 H57 3.2260 no . 4_565
H50 F1 3.5582 no . .
H50 O4 2.8578 no . 4_565
H50 C8 3.4623 no . .
H50 C9 3.4037 no . .
H50 H8 3.5430 no . .
H50 H56 2.9298 no . 4_565
H51 O4 2.5905 no . 4_565
H51 C8 3.2669 no . .
H51 C11 3.3418 no . 4_565
H51 C56 3.1972 no . 4_565
H51 C57 3.2700 no . 4_565
H51 H7 3.5633 no . .
H51 H8 2.9364 no . .
H51 H11 2.6215 no . 4_565
H51 H56 2.6861 no . 4_565
H51 H57 2.8418 no . 4_565
H53 F2 2.7850 no . 3_676
H53 C12 2.9841 no . .
H53 C13 2.9424 no . .
H53 C14 2.8575 no . .
H53 C15 2.8238 no . .
H53 C16 2.8745 no . .
H53 C17 2.9496 no . .
H53 H13 3.5125 no . .
H53 H14 3.3953 no . .
H53 H15 3.3392 no . .
H53 H16 3.4209 no . .
H53 H17 3.5216 no . .
H54 F1 3.1935 no . 4_564
H54 C8 3.1873 no . 4_564
H54 H8 2.3382 no . 4_564
H54 H14 3.5483 no . .
H54 H38 3.0754 no . 4_564
H56 C46 3.4980 no . 4_564
H56 C47 3.1765 no . 4_564
H56 C50 3.1995 no . 4_564
H56 C51 3.0580 no . 4_564
H56 H10A 3.3992 no . .
H56 H46 3.5913 no . 4_564
H56 H47 3.0544 no . 4_564
H56 H50 2.9298 no . 4_564
H56 H51 2.6861 no . 4_564
H57 F2 3.4726 no . 2_645
H57 F4 3.2925 no . 4_564
H57 C22 3.4602 no . 2_645
H57 C23 3.5708 no . 2_645
H57 C50 3.4149 no . 4_564
H57 C51 2.8143 no . 4_564
H57 C52 3.0179 no . 4_564
H57 H10A 3.4543 no . .
H57 H11 3.5891 no . .
H57 H23 3.5991 no . 2_645
H57 H46 3.5899 no . 4_564
H57 H47 3.2260 no . 4_564
H57 H51 2.8418 no . 4_564
H58 N2 3.5640 no . 2_645
H58 C17 3.3139 no . 2_645
H58 C19 3.0839 no . 2_645
H58 C20 3.0824 no . 2_645
H58 C21 3.1438 no . 2_645
H58 C22 3.1496 no . 2_645
H58 C23 3.1767 no . 2_645
H58 C24 3.1466 no . 2_645
H58 H10A 3.4983 no . .
H58 H17 2.4319 no . 2_645
H58 H20 3.5778 no . 2_645
H59 N2 3.5288 no . 2_645
H59 C17 3.2736 no . 2_645
H59 C27 3.4501 no . 3_666
H59 C28 3.2924 no . 3_666
H59 C44 3.1200 no . 2_545
H59 C45 3.1454 no . 2_545
H59 H10A 3.4616 no . .
H59 H17 2.8306 no . 2_645
H59 H27 3.0308 no . 3_666
H59 H28 2.7300 no . 3_666
H59 H44 2.8262 no . 2_545
H59 H45 2.8939 no . 2_545
H60 C45 3.5194 no . 2_545
H60 H10A 3.4857 no . .
H60 H28 2.7388 no . 3_666
H60 H45 3.2387 no . 2_545

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5 H5 O2 . . 4_564 3.044(3) 0.880 2.383 132.1 no
N5 H5 O3 . . 1_655 3.054(3) 0.880 2.595 113.5 no

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 1471527'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H25 F2 N5 O2'
_chemical_formula_moiety         'C32 H25 F2 N5 O2'
_chemical_formula_weight         549.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   27.310(3)
_cell_length_b                   12.2123(12)
_cell_length_c                   8.3980(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.531(6)
_cell_angle_gamma                90.0000
_cell_volume                     2799.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5200
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.93
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144.00
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23182
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_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             5463
_reflns_number_gt                3429
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1741
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5463
_refine_ls_number_parameters     372
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0980P)²+0.0966P] 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         -0.320
_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)
;
F F 0.0171 0.0103
;
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
F1 F 0.06053(5) 1.02061(12) 0.3409(3) 0.1126(6) Uani 1.0 4 d . . .
F2 F 0.43263(6) 0.38920(16) 0.8183(2) 0.1249(7) Uani 1.0 4 d . . .
O1 O 0.24414(6) 0.80367(13) 0.0433(3) 0.1039(7) Uani 1.0 4 d . . .
O2 O 0.25272(6) 0.25753(13) 0.3760(3) 0.0936(6) Uani 1.0 4 d . . .
N1 N 0.17790(6) 0.58348(12) 0.1879(3) 0.0645(5) Uani 1.0 4 d . . .
N2 N 0.17905(6) 0.47462(12) 0.2002(3) 0.0647(5) Uani 1.0 4 d . . .
N3 N 0.30324(6) 0.49337(13) 0.23155(19) 0.0619(5) Uani 1.0 4 d . . .
N4 N 0.29972(6) 0.56816(13) 0.1161(2) 0.0604(5) Uani 1.0 4 d . . .
N5 N 0.23356(7) 0.46824(13) -0.0086(2) 0.0678(5) Uani 1.0 4 d . . .
C1 C 0.21335(7) 0.63492(15) 0.1186(3) 0.0615(5) Uani 1.0 4 d . . .
C2 C 0.22251(8) 0.41766(15) 0.1429(3) 0.0623(6) Uani 1.0 4 d . . .
C3 C 0.26638(8) 0.42779(15) 0.2565(3) 0.0605(5) Uani 1.0 4 d . . .
C4 C 0.25258(7) 0.57642(16) 0.0249(3) 0.0612(5) Uani 1.0 4 d . . .
C5 C 0.21165(8) 0.75582(16) 0.1145(3) 0.0688(6) Uani 1.0 4 d . . .
C6 C 0.17128(7) 0.82181(15) 0.1851(3) 0.0611(5) Uani 1.0 4 d . . .
C7 C 0.16620(9) 0.92874(17) 0.1300(3) 0.0769(7) Uani 1.0 4 d . . .
C8 C 0.12931(10) 0.99627(19) 0.1820(3) 0.0839(7) Uani 1.0 4 d . . .
C9 C 0.09790(8) 0.95573(19) 0.2898(4) 0.0769(7) Uani 1.0 4 d . . .
C10 C 0.10190(9) 0.8527(2) 0.3515(3) 0.0846(7) Uani 1.0 4 d . . .
C11 C 0.13903(9) 0.78563(17) 0.2980(3) 0.0731(6) Uani 1.0 4 d . . .
C12 C 0.13669(7) 0.42335(16) 0.2609(3) 0.0621(5) Uani 1.0 4 d . . .
C13 C 0.09210(8) 0.47907(18) 0.2587(3) 0.0748(7) Uani 1.0 4 d . . .
C14 C 0.05169(9) 0.4306(2) 0.3236(4) 0.0830(7) Uani 1.0 4 d . . .
C15 C 0.05365(9) 0.3268(2) 0.3907(3) 0.0794(7) Uani 1.0 4 d . . .
C16 C 0.09784(9) 0.27231(18) 0.3905(3) 0.0768(7) Uani 1.0 4 d . . .
C17 C 0.13919(8) 0.31891(16) 0.3260(3) 0.0704(6) Uani 1.0 4 d . . .
C18 C 0.00853(10) 0.2756(3) 0.4632(4) 0.1055(9) Uani 1.0 4 d . . .
C19 C 0.27634(8) 0.34363(18) 0.3792(3) 0.0691(6) Uani 1.0 4 d . . .
C20 C 0.31637(8) 0.36041(17) 0.5007(3) 0.0653(6) Uani 1.0 4 d . . .
C21 C 0.34352(9) 0.26923(18) 0.5493(3) 0.0719(6) Uani 1.0 4 d . . .
C22 C 0.38237(9) 0.2789(2) 0.6560(3) 0.0816(7) Uani 1.0 4 d . . .
C23 C 0.39357(10) 0.3800(3) 0.7151(3) 0.0854(7) Uani 1.0 4 d . . .
C24 C 0.36736(10) 0.4716(2) 0.6755(3) 0.0875(8) Uani 1.0 4 d . . .
C25 C 0.32845(9) 0.46138(19) 0.5662(3) 0.0779(7) Uani 1.0 4 d . . .
C26 C 0.34509(7) 0.61146(16) 0.0644(3) 0.0595(5) Uani 1.0 4 d . . .
C27 C 0.38878(8) 0.55698(18) 0.1026(3) 0.0684(6) Uani 1.0 4 d . . .
C28 C 0.43296(9) 0.5994(2) 0.0562(3) 0.0812(7) Uani 1.0 4 d . . .
C29 C 0.43561(9) 0.6960(3) -0.0282(3) 0.0913(8) Uani 1.0 4 d . . .
C30 C 0.39189(10) 0.7479(3) -0.0682(4) 0.0955(9) Uani 1.0 4 d . . .
C31 C 0.34711(9) 0.7070(2) -0.0228(3) 0.0788(7) Uani 1.0 4 d . . .
C32 C 0.48461(11) 0.7400(4) -0.0809(5) 0.1434(16) Uani 1.0 4 d . . .
H2 H 0.2146 0.3385 0.1257 0.0747 Uiso 1.0 4 calc R . .
H4 H 0.2578 0.6161 -0.0774 0.0734 Uiso 1.0 4 calc R . .
H5 H 0.2294 0.4384 -0.1034 0.0813 Uiso 1.0 4 calc R . .
H7 H 0.1886 0.9559 0.0549 0.0923 Uiso 1.0 4 calc R . .
H8 H 0.1260 1.0691 0.1433 0.1007 Uiso 1.0 4 calc R . .
H10 H 0.0798 0.8276 0.4290 0.1016 Uiso 1.0 4 calc R . .
H11 H 0.1424 0.7136 0.3397 0.0877 Uiso 1.0 4 calc R . .
H13 H 0.0896 0.5500 0.2128 0.0898 Uiso 1.0 4 calc R . .
H14 H 0.0216 0.4695 0.3225 0.0996 Uiso 1.0 4 calc R . .
H16 H 0.1000 0.2011 0.4356 0.0921 Uiso 1.0 4 calc R . .
H17 H 0.1692 0.2794 0.3265 0.0845 Uiso 1.0 4 calc R . .
H18A H -0.0185 0.3283 0.4590 0.1266 Uiso 1.0 4 calc R . .
H18B H 0.0159 0.2557 0.5743 0.1266 Uiso 1.0 4 calc R . .
H18C H -0.0008 0.2098 0.4030 0.1266 Uiso 1.0 4 calc R . .
H21 H 0.3351 0.1991 0.5080 0.0863 Uiso 1.0 4 calc R . .
H22 H 0.4010 0.2165 0.6878 0.0979 Uiso 1.0 4 calc R . .
H24 H 0.3755 0.5405 0.7214 0.1050 Uiso 1.0 4 calc R . .
H25 H 0.3100 0.5243 0.5361 0.0935 Uiso 1.0 4 calc R . .
H27 H 0.3881 0.4903 0.1609 0.0820 Uiso 1.0 4 calc R . .
H28 H 0.4623 0.5612 0.0831 0.0974 Uiso 1.0 4 calc R . .
H30 H 0.3927 0.8135 -0.1287 0.1146 Uiso 1.0 4 calc R . .
H31 H 0.3178 0.7447 -0.0517 0.0946 Uiso 1.0 4 calc R . .
H32A H 0.4892 0.8147 -0.0405 0.1721 Uiso 1.0 4 calc R . .
H32B H 0.4853 0.7406 -0.1975 0.1721 Uiso 1.0 4 calc R . .
H32C H 0.5110 0.6931 -0.0387 0.1721 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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
F1 C9 1.370(3) yes . .
F2 C23 1.361(3) yes . .
O1 C5 1.231(3) yes . .
O2 C19 1.233(3) yes . .
N1 N2 1.334(2) yes . .
N1 C1 1.304(3) yes . .
N2 C2 1.468(3) yes . .
N2 C12 1.422(3) yes . .
N3 N4 1.334(3) yes . .
N3 C3 1.308(3) yes . .
N4 C4 1.484(3) yes . .
N4 C26 1.425(3) yes . .
N5 C2 1.453(3) yes . .
N5 C4 1.445(3) yes . .
C1 C4 1.524(3) yes . .
C1 C5 1.478(3) yes . .
C2 C3 1.516(3) yes . .
C3 C19 1.476(3) yes . .
C5 C6 1.500(3) yes . .
C6 C7 1.391(3) yes . .
C6 C11 1.384(4) yes . .
C7 C8 1.382(4) yes . .
C8 C9 1.357(4) yes . .
C9 C10 1.364(4) yes . .
C10 C11 1.388(4) yes . .
C12 C13 1.395(3) yes . .
C12 C17 1.389(3) yes . .
C13 C14 1.377(4) yes . .
C14 C15 1.388(4) yes . .
C15 C16 1.378(4) yes . .
C15 C18 1.523(4) yes . .
C16 C17 1.387(4) yes . .
C19 C20 1.489(3) yes . .
C20 C21 1.393(3) yes . .
C20 C25 1.386(3) yes . .
C21 C22 1.376(4) yes . .
C22 C23 1.362(4) yes . .
C23 C24 1.364(4) yes . .
C24 C25 1.391(4) yes . .
C26 C27 1.396(3) yes . .
C26 C31 1.379(4) yes . .
C27 C28 1.379(4) yes . .
C28 C29 1.378(4) yes . .
C29 C30 1.385(4) yes . .
C29 C32 1.519(5) yes . .
C30 C31 1.384(4) yes . .
N5 H5 0.880 no . .
C2 H2 1.000 no . .
C4 H4 1.000 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 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
N2 N1 C1 119.90(17) yes . . .
N1 N2 C2 117.68(16) yes . . .
N1 N2 C12 116.68(16) yes . . .
C2 N2 C12 125.56(15) yes . . .
N4 N3 C3 119.66(17) yes . . .
N3 N4 C4 117.80(16) yes . . .
N3 N4 C26 115.41(16) yes . . .
C4 N4 C26 124.55(16) yes . . .
C2 N5 C4 107.45(16) yes . . .
N1 C1 C4 123.03(17) yes . . .
N1 C1 C5 117.94(18) yes . . .
C4 C1 C5 118.59(18) yes . . .
N2 C2 N5 105.91(16) yes . . .
N2 C2 C3 112.80(17) yes . . .
N5 C2 C3 109.68(18) yes . . .
N3 C3 C2 123.24(18) yes . . .
N3 C3 C19 114.20(19) yes . . .
C2 C3 C19 120.68(18) yes . . .
N4 C4 N5 109.94(16) yes . . .
N4 C4 C1 112.21(16) yes . . .
N5 C4 C1 105.98(16) yes . . .
O1 C5 C1 117.6(2) yes . . .
O1 C5 C6 118.93(18) yes . . .
C1 C5 C6 123.40(19) yes . . .
C5 C6 C7 116.14(19) yes . . .
C5 C6 C11 125.95(18) yes . . .
C7 C6 C11 117.9(2) yes . . .
C6 C7 C8 121.5(3) yes . . .
C7 C8 C9 118.2(3) yes . . .
F1 C9 C8 119.2(3) yes . . .
F1 C9 C10 117.9(3) yes . . .
C8 C9 C10 123.0(3) yes . . .
C9 C10 C11 118.3(3) yes . . .
C6 C11 C10 121.1(2) yes . . .
N2 C12 C13 119.93(18) yes . . .
N2 C12 C17 120.91(18) yes . . .
C13 C12 C17 119.1(2) yes . . .
C12 C13 C14 119.6(2) yes . . .
C13 C14 C15 122.0(3) yes . . .
C14 C15 C16 117.7(3) yes . . .
C14 C15 C18 121.0(3) yes . . .
C16 C15 C18 121.3(3) yes . . .
C15 C16 C17 121.6(3) yes . . .
C12 C17 C16 119.9(2) yes . . .
O2 C19 C3 119.5(2) yes . . .
O2 C19 C20 120.4(2) yes . . .
C3 C19 C20 120.06(19) yes . . .
C19 C20 C21 117.76(19) yes . . .
C19 C20 C25 123.8(2) yes . . .
C21 C20 C25 118.4(2) yes . . .
C20 C21 C22 121.2(2) yes . . .
C21 C22 C23 118.5(3) yes . . .
F2 C23 C22 118.1(3) yes . . .
F2 C23 C24 119.0(3) yes . . .
C22 C23 C24 122.9(3) yes . . .
C23 C24 C25 118.3(3) yes . . .
C20 C25 C24 120.7(3) yes . . .
N4 C26 C27 119.86(18) yes . . .
N4 C26 C31 121.52(19) yes . . .
C27 C26 C31 118.6(2) yes . . .
C26 C27 C28 120.3(2) yes . . .
C27 C28 C29 121.7(3) yes . . .
C28 C29 C30 117.3(3) yes . . .
C28 C29 C32 120.8(3) yes . . .
C30 C29 C32 121.8(3) yes . . .
C29 C30 C31 122.0(3) yes . . .
C26 C31 C30 120.0(3) yes . . .
C2 N5 H5 126.279 no . . .
C4 N5 H5 126.269 no . . .
N2 C2 H2 109.451 no . . .
N5 C2 H2 109.453 no . . .
C3 C2 H2 109.453 no . . .
N4 C4 H4 109.551 no . . .
N5 C4 H4 109.546 no . . .
C1 C4 H4 109.541 no . . .
C6 C7 H7 119.255 no . . .
C8 C7 H7 119.256 no . . .
C7 C8 H8 120.910 no . . .
C9 C8 H8 120.913 no . . .
C9 C10 H10 120.856 no . . .
C11 C10 H10 120.868 no . . .
C6 C11 H11 119.434 no . . .
C10 C11 H11 119.433 no . . .
C12 C13 H13 120.191 no . . .
C14 C13 H13 120.214 no . . .
C13 C14 H14 118.985 no . . .
C15 C14 H14 118.986 no . . .
C15 C16 H16 119.190 no . . .
C17 C16 H16 119.189 no . . .
C12 C17 H17 120.047 no . . .
C16 C17 H17 120.054 no . . .
C15 C18 H18A 109.473 no . . .
C15 C18 H18B 109.469 no . . .
C15 C18 H18C 109.463 no . . .
H18A C18 H18B 109.476 no . . .
H18A C18 H18C 109.477 no . . .
H18B C18 H18C 109.468 no . . .
C20 C21 H21 119.407 no . . .
C22 C21 H21 119.436 no . . .
C21 C22 H22 120.757 no . . .
C23 C22 H22 120.768 no . . .
C23 C24 H24 120.848 no . . .
C25 C24 H24 120.832 no . . .
C20 C25 H25 119.646 no . . .
C24 C25 H25 119.641 no . . .
C26 C27 H27 119.837 no . . .
C28 C27 H27 119.850 no . . .
C27 C28 H28 119.152 no . . .
C29 C28 H28 119.160 no . . .
C29 C30 H30 118.983 no . . .
C31 C30 H30 118.985 no . . .
C26 C31 H31 120.026 no . . .
C30 C31 H31 119.998 no . . .
C29 C32 H32A 109.475 no . . .
C29 C32 H32B 109.474 no . . .
C29 C32 H32C 109.470 no . . .
H32A C32 H32B 109.476 no . . .
H32A C32 H32C 109.468 no . . .
H32B C32 H32C 109.465 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
N2 N1 C1 C4 10.6(3) no . . . .
N2 N1 C1 C5 -177.18(16) no . . . .
C1 N1 N2 C2 3.8(3) no . . . .
C1 N1 N2 C12 -173.18(16) no . . . .
N1 N2 C2 N5 -43.9(3) no . . . .
N1 N2 C2 C3 76.1(2) no . . . .
N1 N2 C12 C13 19.5(3) no . . . .
N1 N2 C12 C17 -159.08(17) no . . . .
C2 N2 C12 C13 -157.26(17) no . . . .
C2 N2 C12 C17 24.2(3) no . . . .
C12 N2 C2 N5 132.80(19) no . . . .
C12 N2 C2 C3 -107.2(2) no . . . .
N4 N3 C3 C2 11.2(3) no . . . .
N4 N3 C3 C19 175.62(14) no . . . .
C3 N3 N4 C4 2.6(3) no . . . .
C3 N3 N4 C26 -161.13(16) no . . . .
N3 N4 C4 N5 -41.3(3) no . . . .
N3 N4 C4 C1 76.41(19) no . . . .
N3 N4 C26 C27 16.4(3) no . . . .
N3 N4 C26 C31 -163.38(15) no . . . .
C4 N4 C26 C27 -146.15(17) no . . . .
C4 N4 C26 C31 34.1(3) no . . . .
C26 N4 C4 N5 120.89(18) no . . . .
C26 N4 C4 C1 -121.44(18) no . . . .
C2 N5 C4 N4 64.55(19) no . . . .
C2 N5 C4 C1 -56.92(19) no . . . .
C4 N5 C2 N2 71.58(18) no . . . .
C4 N5 C2 C3 -50.42(19) no . . . .
N1 C1 C4 N4 -103.1(2) no . . . .
N1 C1 C4 N5 16.9(3) no . . . .
N1 C1 C5 O1 -177.11(18) no . . . .
N1 C1 C5 C6 -0.3(3) no . . . .
C4 C1 C5 O1 -4.5(3) no . . . .
C4 C1 C5 C6 172.34(17) no . . . .
C5 C1 C4 N4 84.7(2) no . . . .
C5 C1 C4 N5 -155.26(17) no . . . .
N2 C2 C3 N3 -103.7(2) no . . . .
N2 C2 C3 C19 92.81(19) no . . . .
N5 C2 C3 N3 14.1(3) no . . . .
N5 C2 C3 C19 -149.40(16) no . . . .
N3 C3 C19 O2 -155.27(18) no . . . .
N3 C3 C19 C20 21.6(3) no . . . .
C2 C3 C19 O2 9.6(3) no . . . .
C2 C3 C19 C20 -173.53(16) no . . . .
O1 C5 C6 C7 16.4(3) no . . . .
O1 C5 C6 C11 -163.9(2) no . . . .
C1 C5 C6 C7 -160.40(18) no . . . .
C1 C5 C6 C11 19.3(4) no . . . .
C5 C6 C7 C8 177.73(18) no . . . .
C5 C6 C11 C10 -177.87(18) no . . . .
C7 C6 C11 C10 1.8(4) no . . . .
C11 C6 C7 C8 -2.0(4) no . . . .
C6 C7 C8 C9 0.3(4) no . . . .
C7 C8 C9 F1 -178.9(2) no . . . .
C7 C8 C9 C10 1.6(4) no . . . .
F1 C9 C10 C11 178.71(19) no . . . .
C8 C9 C10 C11 -1.8(4) no . . . .
C9 C10 C11 C6 -0.0(4) no . . . .
N2 C12 C13 C14 -177.36(18) no . . . .
N2 C12 C17 C16 177.34(17) no . . . .
C13 C12 C17 C16 -1.2(3) no . . . .
C17 C12 C13 C14 1.2(4) no . . . .
C12 C13 C14 C15 -0.6(4) no . . . .
C13 C14 C15 C16 -0.1(4) no . . . .
C13 C14 C15 C18 179.4(2) no . . . .
C14 C15 C16 C17 0.1(4) no . . . .
C18 C15 C16 C17 -179.4(3) no . . . .
C15 C16 C17 C12 0.6(4) no . . . .
O2 C19 C20 C21 33.4(3) no . . . .
O2 C19 C20 C25 -147.4(2) no . . . .
C3 C19 C20 C21 -143.38(19) no . . . .
C3 C19 C20 C25 35.8(3) no . . . .
C19 C20 C21 C22 177.27(18) no . . . .
C19 C20 C25 C24 -177.91(19) no . . . .
C21 C20 C25 C24 1.2(4) no . . . .
C25 C20 C21 C22 -1.9(4) no . . . .
C20 C21 C22 C23 0.7(4) no . . . .
C21 C22 C23 F2 -178.8(2) no . . . .
C21 C22 C23 C24 1.4(4) no . . . .
F2 C23 C24 C25 178.1(2) no . . . .
C22 C23 C24 C25 -2.1(4) no . . . .
C23 C24 C25 C20 0.7(4) no . . . .
N4 C26 C27 C28 -178.58(16) no . . . .
N4 C26 C31 C30 178.68(17) no . . . .
C27 C26 C31 C30 -1.1(3) no . . . .
C31 C26 C27 C28 1.2(3) no . . . .
C26 C27 C28 C29 0.1(4) no . . . .
C27 C28 C29 C30 -1.5(4) no . . . .
C27 C28 C29 C32 -178.8(2) no . . . .
C28 C29 C30 C31 1.6(4) no . . . .
C32 C29 C30 C31 178.8(3) no . . . .
C29 C30 C31 C26 -0.3(4) 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
F2 C21 3.589(3) no . .
O1 N1 3.478(3) no . .
O1 N4 3.302(3) no . .
O1 C4 2.789(3) no . .
O1 C7 2.734(3) no . .
O1 C31 3.114(3) no . .
O2 N3 3.429(3) no . .
O2 C2 2.872(3) no . .
O2 C17 3.206(3) no . .
O2 C21 2.845(3) no . .
O2 C25 3.585(3) no . .
N1 N4 3.402(3) no . .
N1 N5 2.674(3) no . .
N1 C3 3.116(3) no . .
N1 C6 2.916(3) no . .
N1 C11 2.851(3) no . .
N1 C13 2.747(3) no . .
N2 N3 3.403(3) no . .
N2 N4 3.576(3) no . .
N2 C4 2.811(3) no . .
N2 C19 3.415(3) no . .
N3 N5 2.753(3) no . .
N3 C1 3.129(3) no . .
N3 C20 2.798(3) no . .
N3 C25 2.902(3) no . .
N3 C27 2.714(3) no . .
N3 C31 3.597(3) no . .
N4 C2 2.811(3) no . .
N4 C5 3.322(3) no . .
N4 C19 3.589(3) no . .
N5 C12 3.570(3) no . .
N5 C26 3.551(3) no . .
C1 C2 2.672(3) no . .
C1 C3 3.122(3) no . .
C1 C11 3.153(3) no . .
C1 C12 3.553(3) no . .
C2 C17 3.031(3) no . .
C3 C4 2.679(3) no . .
C3 C12 3.543(3) no . .
C3 C25 3.094(3) no . .
C3 C26 3.527(3) no . .
C4 C31 3.070(4) no . .
C6 C9 2.749(3) no . .
C7 C10 2.753(4) no . .
C8 C11 2.761(4) no . .
C12 C15 2.802(4) no . .
C13 C16 2.760(4) no . .
C14 C17 2.751(4) no . .
C20 C23 2.746(4) no . .
C21 C24 2.760(4) no . .
C22 C25 2.765(4) no . .
C26 C29 2.808(4) no . .
C27 C30 2.740(4) no . .
C28 C31 2.753(4) no . .
F1 C13 3.591(3) no . 4_565
F1 C14 3.505(3) no . 2_555
F1 C16 3.261(3) no . 1_565
F1 C18 3.584(4) no . 1_565
F2 C27 3.389(3) no . 1_556
F2 C28 3.253(4) no . 1_556
F2 C32 3.556(5) no . 2_645
F2 C32 3.492(4) no . 3_666
O2 N5 2.974(3) no . 4_555
O2 C2 3.222(3) no . 4_555
N1 C10 3.547(3) no . 4_564
N5 O2 2.974(3) no . 4_554
C1 C11 3.466(3) no . 4_564
C2 O2 3.222(3) no . 4_554
C5 C11 3.312(4) no . 4_564
C6 C11 3.593(4) no . 4_564
C10 N1 3.547(3) no . 4_565
C11 C1 3.466(3) no . 4_565
C11 C5 3.312(4) no . 4_565
C11 C6 3.593(4) no . 4_565
C13 F1 3.591(3) no . 4_564
C14 F1 3.505(3) no . 2_545
C16 F1 3.261(3) no . 1_545
C18 F1 3.584(4) no . 1_545
C21 C22 3.545(4) no . 4_554
C22 C21 3.545(4) no . 4_555
C27 F2 3.389(3) no . 1_554
C28 F2 3.253(4) no . 1_554
C32 F2 3.556(5) no . 2_655
C32 F2 3.492(4) no . 3_666
F1 H8 2.5419 no . .
F1 H10 2.5222 no . .
F2 H22 2.5190 no . .
F2 H24 2.5390 no . .
O1 H4 2.5363 no . .
O1 H7 2.4035 no . .
O1 H31 2.2989 no . .
O2 H2 2.5220 no . .
O2 H17 2.3238 no . .
O2 H21 2.5806 no . .
N1 H2 3.2028 no . .
N1 H4 3.1846 no . .
N1 H5 3.3595 no . .
N1 H11 2.2715 no . .
N1 H13 2.4598 no . .
N2 H5 2.9624 no . .
N2 H11 3.3104 no . .
N2 H13 2.6149 no . .
N2 H17 2.6257 no . .
N3 H2 3.1792 no . .
N3 H4 3.2164 no . .
N3 H5 3.4819 no . .
N3 H25 2.5873 no . .
N3 H27 2.4071 no . .
N4 H5 3.0666 no . .
N4 H25 3.5714 no . .
N4 H27 2.6111 no . .
N4 H31 2.6294 no . .
C1 H5 3.0774 no . .
C1 H11 2.8849 no . .
C1 H31 3.4920 no . .
C2 H4 3.2125 no . .
C2 H17 2.7326 no . .
C3 H5 3.1631 no . .
C3 H17 3.2801 no . .
C3 H25 2.8588 no . .
C3 H27 3.5235 no . .
C4 H2 3.2060 no . .
C4 H31 2.8053 no . .
C5 H4 2.6840 no . .
C5 H7 2.5696 no . .
C5 H11 2.7594 no . .
C5 H31 3.2531 no . .
C6 H8 3.2781 no . .
C6 H10 3.2730 no . .
C7 H11 3.2386 no . .
C8 H10 3.2440 no . .
C9 H7 3.2073 no . .
C9 H11 3.2196 no . .
C10 H8 3.2452 no . .
C11 H7 3.2365 no . .
C11 H13 3.2500 no . .
C12 H2 2.6503 no . .
C12 H14 3.2496 no . .
C12 H16 3.2558 no . .
C13 H11 3.2407 no . .
C13 H17 3.2608 no . .
C14 H16 3.2278 no . .
C14 H18A 2.5786 no . .
C14 H18B 3.1711 no . .
C14 H18C 3.1348 no . .
C15 H13 3.2719 no . .
C15 H17 3.2665 no . .
C16 H14 3.2252 no . .
C16 H18A 3.3163 no . .
C16 H18B 2.7588 no . .
C16 H18C 2.8057 no . .
C17 H2 2.7054 no . .
C17 H13 3.2608 no . .
C18 H14 2.6745 no . .
C18 H16 2.6755 no . .
C19 H2 2.6804 no . .
C19 H17 3.0509 no . .
C19 H21 2.6002 no . .
C19 H25 2.7172 no . .
C20 H22 3.2712 no . .
C20 H24 3.2739 no . .
C21 H25 3.2481 no . .
C22 H24 3.2481 no . .
C23 H21 3.2111 no . .
C23 H25 3.2238 no . .
C24 H22 3.2478 no . .
C25 H21 3.2456 no . .
C26 H4 2.6368 no . .
C26 H28 3.2596 no . .
C26 H30 3.2437 no . .
C27 H31 3.2497 no . .
C28 H30 3.2198 no . .
C28 H32A 3.1612 no . .
C28 H32B 3.1169 no . .
C28 H32C 2.5652 no . .
C29 H27 3.2592 no . .
C29 H31 3.2733 no . .
C30 H28 3.2219 no . .
C30 H32A 2.7830 no . .
C30 H32B 2.7993 no . .
C30 H32C 3.3245 no . .
C31 H4 2.7075 no . .
C31 H27 3.2462 no . .
C32 H28 2.6611 no . .
C32 H30 2.6867 no . .
H2 H5 2.3228 no . .
H2 H17 2.2399 no . .
H4 H5 2.3126 no . .
H4 H31 2.2753 no . .
H7 H8 2.3340 no . .
H10 H11 2.3419 no . .
H11 H13 2.6688 no . .
H13 H14 2.3159 no . .
H14 H18A 2.3566 no . .
H14 H18B 3.3656 no . .
H14 H18C 3.3034 no . .
H16 H17 2.3265 no . .
H16 H18B 2.6871 no . .
H16 H18C 2.7634 no . .
H21 H22 2.3285 no . .
H24 H25 2.3477 no . .
H27 H28 2.3147 no . .
H28 H32A 3.3528 no . .
H28 H32B 3.2904 no . .
H28 H32C 2.3418 no . .
H30 H31 2.3192 no . .
H30 H32A 2.7184 no . .
H30 H32B 2.7565 no . .
F1 H13 3.3158 no . 4_565
F1 H14 2.6708 no . 2_555
F1 H16 2.5707 no . 1_565
F1 H18C 2.9094 no . 1_565
F2 H21 3.3210 no . 4_555
F2 H22 3.4914 no . 4_555
F2 H27 3.3869 no . 1_556
F2 H28 3.1493 no . 1_556
F2 H28 3.0260 no . 3_666
F2 H32A 3.3312 no . 2_645
F2 H32B 3.0778 no . 2_645
F2 H32C 2.5791 no . 3_666
O1 H4 3.3440 no . 4_565
O1 H11 3.2309 no . 4_564
O1 H25 2.7666 no . 4_564
O2 H2 2.6403 no . 4_555
O2 H5 2.4834 no . 4_555
N1 H7 3.1261 no . 4_565
N1 H10 3.5728 no . 4_564
N2 H7 3.1019 no . 4_565
N3 H21 3.1456 no . 4_554
N3 H30 3.5707 no . 4_565
N4 H21 3.5296 no . 4_554
N4 H30 3.5824 no . 4_565
N5 H21 3.4437 no . 4_554
C1 H11 3.5243 no . 4_564
C2 H21 3.5988 no . 4_554
C3 H21 3.2379 no . 4_554
C5 H4 3.2491 no . 4_565
C5 H11 2.9682 no . 4_564
C6 H4 3.1441 no . 4_565
C6 H11 3.0166 no . 4_564
C7 H4 3.5027 no . 4_565
C7 H5 3.2278 no . 4_565
C7 H11 3.0502 no . 4_564
C8 H5 3.3312 no . 4_565
C8 H16 3.3945 no . 1_565
C9 H13 3.5660 no . 4_565
C9 H14 3.3756 no . 2_555
C9 H16 3.2368 no . 1_565
C9 H18A 3.3531 no . 2_555
C10 H13 3.2837 no . 4_565
C10 H18A 3.4283 no . 2_555
C10 H18A 3.5772 no . 3_566
C10 H18B 3.5509 no . 3_566
C10 H18C 3.5716 no . 3_566
C11 H4 3.5880 no . 4_565
C12 H7 3.1772 no . 4_565
C12 H8 3.2339 no . 4_565
C12 H16 3.2600 no . 4_554
C13 H8 3.3874 no . 4_565
C13 H16 3.5048 no . 4_554
C14 H8 3.3221 no . 4_565
C14 H18A 3.5929 no . 3_566
C14 H18B 3.2261 no . 4_554
C15 H8 3.1304 no . 4_565
C15 H18B 2.9982 no . 4_554
C16 H8 3.3387 no . 1_545
C16 H8 2.9606 no . 4_565
C16 H18B 3.4425 no . 4_554
C17 H7 3.5969 no . 4_565
C17 H8 3.4298 no . 1_545
C17 H8 3.0252 no . 4_565
C17 H16 3.4303 no . 4_554
C18 H10 2.8892 no . 3_566
C18 H18B 3.2998 no . 4_554
C19 H2 3.5010 no . 4_555
C19 H21 3.5821 no . 4_554
C21 H22 3.4580 no . 4_554
C21 H27 3.5138 no . 4_555
C22 H21 3.2682 no . 4_555
C22 H27 3.2920 no . 4_555
C22 H32C 3.2707 no . 2_645
C23 H21 3.1223 no . 4_555
C26 H24 3.1406 no . 1_554
C26 H30 2.9984 no . 4_565
C27 H21 3.5363 no . 4_554
C27 H22 3.4300 no . 4_554
C27 H24 3.2185 no . 1_554
C27 H30 2.7550 no . 4_565
C28 H24 3.2638 no . 1_554
C28 H30 3.0819 no . 4_565
C28 H32B 3.1582 no . 4_565
C29 H24 3.2463 no . 1_554
C29 H30 3.5854 no . 4_565
C29 H32B 3.1540 no . 4_565
C30 H24 3.1131 no . 1_554
C30 H24 3.5853 no . 4_564
C31 H24 3.0717 no . 1_554
C31 H25 3.4742 no . 4_564
C31 H30 3.5134 no . 4_565
C32 H22 3.2871 no . 2_655
C32 H32B 3.2280 no . 4_565
H2 O2 2.6403 no . 4_554
H2 C19 3.5010 no . 4_554
H2 H16 3.5086 no . 4_554
H2 H17 3.1248 no . 4_554
H2 H21 3.4894 no . 4_554
H4 O1 3.3440 no . 4_564
H4 C5 3.2491 no . 4_564
H4 C6 3.1441 no . 4_564
H4 C7 3.5027 no . 4_564
H4 C11 3.5880 no . 4_564
H5 O2 2.4834 no . 4_554
H5 C7 3.2278 no . 4_564
H5 C8 3.3312 no . 4_564
H5 H7 3.3118 no . 4_564
H5 H8 3.4910 no . 4_564
H5 H17 3.1753 no . 4_554
H5 H21 3.4457 no . 4_554
H7 N1 3.1261 no . 4_564
H7 N2 3.1019 no . 4_564
H7 C12 3.1772 no . 4_564
H7 C17 3.5969 no . 4_564
H7 H5 3.3118 no . 4_565
H7 H11 3.0046 no . 4_564
H7 H25 3.3311 no . 4_564
H8 C12 3.2339 no . 4_564
H8 C13 3.3874 no . 4_564
H8 C14 3.3221 no . 4_564
H8 C15 3.1304 no . 4_564
H8 C16 3.3387 no . 1_565
H8 C16 2.9606 no . 4_564
H8 C17 3.4298 no . 1_565
H8 C17 3.0252 no . 4_564
H8 H5 3.4910 no . 4_565
H8 H16 3.0366 no . 1_565
H8 H16 3.3703 no . 4_564
H8 H17 3.2027 no . 1_565
H8 H17 3.4727 no . 4_564
H10 N1 3.5728 no . 4_565
H10 C18 2.8892 no . 3_566
H10 H13 2.8194 no . 4_565
H10 H18A 2.7192 no . 3_566
H10 H18B 2.8065 no . 3_566
H10 H18C 2.6487 no . 3_566
H11 O1 3.2309 no . 4_565
H11 C1 3.5243 no . 4_565
H11 C5 2.9682 no . 4_565
H11 C6 3.0166 no . 4_565
H11 C7 3.0502 no . 4_565
H11 H7 3.0046 no . 4_565
H13 F1 3.3158 no . 4_564
H13 C9 3.5660 no . 4_564
H13 C10 3.2837 no . 4_564
H13 H10 2.8194 no . 4_564
H13 H18C 3.2412 no . 2_555
H14 F1 2.6708 no . 2_545
H14 C9 3.3756 no . 2_545
H14 H14 3.3193 no . 3_566
H14 H18A 3.0793 no . 3_566
H14 H18B 3.4519 no . 4_554
H14 H18C 3.5298 no . 2_555
H16 F1 2.5707 no . 1_545
H16 C8 3.3945 no . 1_545
H16 C9 3.2368 no . 1_545
H16 C12 3.2600 no . 4_555
H16 C13 3.5048 no . 4_555
H16 C17 3.4303 no . 4_555
H16 H2 3.5086 no . 4_555
H16 H8 3.0366 no . 1_545
H16 H8 3.3703 no . 4_565
H17 H2 3.1248 no . 4_555
H17 H5 3.1753 no . 4_555
H17 H8 3.2027 no . 1_545
H17 H8 3.4727 no . 4_565
H18A C9 3.3531 no . 2_545
H18A C10 3.4283 no . 2_545
H18A C10 3.5772 no . 3_566
H18A C14 3.5929 no . 3_566
H18A H10 2.7192 no . 3_566
H18A H14 3.0793 no . 3_566
H18A H18B 3.5409 no . 4_554
H18B C10 3.5509 no . 3_566
H18B C14 3.2261 no . 4_555
H18B C15 2.9982 no . 4_555
H18B C16 3.4425 no . 4_555
H18B C18 3.2998 no . 4_555
H18B H10 2.8065 no . 3_566
H18B H14 3.4519 no . 4_555
H18B H18A 3.5409 no . 4_555
H18B H18C 2.8412 no . 4_555
H18C F1 2.9094 no . 1_545
H18C C10 3.5716 no . 3_566
H18C H10 2.6487 no . 3_566
H18C H13 3.2412 no . 2_545
H18C H14 3.5298 no . 2_545
H18C H18B 2.8412 no . 4_554
H21 F2 3.3210 no . 4_554
H21 N3 3.1456 no . 4_555
H21 N4 3.5296 no . 4_555
H21 N5 3.4437 no . 4_555
H21 C2 3.5988 no . 4_555
H21 C3 3.2379 no . 4_555
H21 C19 3.5821 no . 4_555
H21 C22 3.2682 no . 4_554
H21 C23 3.1223 no . 4_554
H21 C27 3.5363 no . 4_555
H21 H2 3.4894 no . 4_555
H21 H5 3.4457 no . 4_555
H21 H22 3.4332 no . 4_554
H21 H27 3.0001 no . 4_555
H22 F2 3.4914 no . 4_554
H22 C21 3.4580 no . 4_555
H22 C27 3.4300 no . 4_555
H22 C32 3.2871 no . 2_645
H22 H21 3.4332 no . 4_555
H22 H27 2.5597 no . 4_555
H22 H32A 3.4886 no . 2_645
H22 H32B 3.1204 no . 2_645
H22 H32C 2.7547 no . 2_645
H24 C26 3.1406 no . 1_556
H24 C27 3.2185 no . 1_556
H24 C28 3.2638 no . 1_556
H24 C29 3.2463 no . 1_556
H24 C30 3.1131 no . 1_556
H24 C30 3.5853 no . 4_565
H24 C31 3.0717 no . 1_556
H24 H30 3.5903 no . 1_556
H24 H30 3.4809 no . 4_565
H24 H31 3.5343 no . 1_556
H25 O1 2.7666 no . 4_565
H25 C31 3.4742 no . 4_565
H25 H7 3.3311 no . 4_565
H25 H30 3.3327 no . 4_565
H25 H31 2.9249 no . 4_565
H27 F2 3.3869 no . 1_554
H27 C21 3.5138 no . 4_554
H27 C22 3.2920 no . 4_554
H27 H21 3.0001 no . 4_554
H27 H22 2.5597 no . 4_554
H27 H30 2.9771 no . 4_565
H28 F2 3.1493 no . 1_554
H28 F2 3.0260 no . 3_666
H28 H28 2.9275 no . 3_665
H28 H30 3.4732 no . 4_565
H28 H32A 3.5641 no . 4_565
H28 H32B 3.0958 no . 4_565
H28 H32C 3.2133 no . 3_665
H30 N3 3.5707 no . 4_564
H30 N4 3.5824 no . 4_564
H30 C26 2.9984 no . 4_564
H30 C27 2.7550 no . 4_564
H30 C28 3.0819 no . 4_564
H30 C29 3.5854 no . 4_564
H30 C31 3.5134 no . 4_564
H30 H24 3.5903 no . 1_554
H30 H24 3.4809 no . 4_564
H30 H25 3.3327 no . 4_564
H30 H27 2.9771 no . 4_564
H30 H28 3.4732 no . 4_564
H31 H24 3.5343 no . 1_554
H31 H25 2.9249 no . 4_564
H32A F2 3.3312 no . 2_655
H32A H22 3.4886 no . 2_655
H32A H28 3.5641 no . 4_564
H32A H32B 2.9633 no . 4_565
H32B F2 3.0778 no . 2_655
H32B C28 3.1582 no . 4_564
H32B C29 3.1540 no . 4_564
H32B C32 3.2280 no . 4_564
H32B H22 3.1204 no . 2_655
H32B H28 3.0958 no . 4_564
H32B H32A 2.9633 no . 4_564
H32B H32C 3.0771 no . 4_564
H32C F2 2.5791 no . 3_666
H32C C22 3.2707 no . 2_655
H32C H22 2.7547 no . 2_655
H32C H28 3.2133 no . 3_665
H32C H32B 3.0771 no . 4_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5 H5 O2 . . 4_554 2.974(3) 0.880 2.483 115.8 no

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