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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_p-1q

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H36 B F2 N5 O4 S2, 0.5(C2 H4 Cl2), C H2 Cl2'
_chemical_formula_sum            'C60 H40 B Cl3 F2 N5 O4 S2'
_chemical_formula_weight         1114.25

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9981(14)
_cell_length_b                   15.012(3)
_cell_length_c                   22.533(5)
_cell_angle_alpha                108.530(3)
_cell_angle_beta                 99.724(3)
_cell_angle_gamma                92.760(2)
_cell_volume                     2513.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      22.52

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1146
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23004
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.16
_reflns_number_total             11013
_reflns_number_gt                6316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11013
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.2051
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.6586(2) 0.34426(10) 0.02768(8) 0.0361(4) Uani 1 1 d . . .
F1 F 0.2311(4) 0.6016(2) 0.35014(13) 0.0236(7) Uani 1 1 d . . .
O1 O -0.4962(5) 0.6352(2) 0.16766(18) 0.0268(8) Uani 1 1 d . . .
N1 N 0.1450(5) 0.6914(3) 0.4463(2) 0.0195(9) Uani 1 1 d . . .
C1 C -0.0158(6) 0.7155(3) 0.4315(2) 0.0186(10) Uani 1 1 d . . .
B1 B 0.2352(7) 0.6043(4) 0.4126(3) 0.0211(12) Uani 1 1 d . . .
S2 S 0.77262(17) -0.04603(9) 0.12087(7) 0.0245(3) Uani 1 1 d . . .
F2 F 0.1537(4) 0.52145(19) 0.41407(14) 0.0234(7) Uani 1 1 d . . .
O2 O -0.5469(4) 0.5345(2) 0.22101(17) 0.0254(8) Uani 1 1 d . . .
N2 N 0.3925(5) 0.7656(3) 0.5273(2) 0.0197(9) Uani 1 1 d . . .
C2 C -0.0337(6) 0.8014(3) 0.4779(2) 0.0212(11) Uani 1 1 d . . .
H2A H -0.1335 0.8333 0.4788 0.025 Uiso 1 1 calc R . .
O3 O 0.6732(5) 0.2744(2) 0.20219(17) 0.0246(8) Uani 1 1 d . . .
N3 N 0.4221(5) 0.6175(3) 0.44987(19) 0.0185(9) Uani 1 1 d . . .
C3 C 0.1192(6) 0.8318(3) 0.5222(2) 0.0210(11) Uani 1 1 d . . .
O4 O 0.5538(5) 0.2008(2) 0.26056(16) 0.0218(8) Uani 1 1 d . . .
C4 C 0.2305(7) 0.7624(3) 0.5011(2) 0.0202(11) Uani 1 1 d . . .
C5 C 0.5480(6) 0.5580(3) 0.4447(2) 0.0182(10) Uani 1 1 d . . .
C6 C 0.6891(6) 0.6012(3) 0.4948(2) 0.0195(10) Uani 1 1 d . . .
H6A H 0.7933 0.5748 0.5016 0.023 Uiso 1 1 calc R . .
C7 C 0.6528(6) 0.6867(3) 0.5320(2) 0.0201(11) Uani 1 1 d . . .
C8 C 0.4833(6) 0.6976(3) 0.5035(2) 0.0196(11) Uani 1 1 d . . .
C9 C -0.1480(6) 0.6649(3) 0.3762(2) 0.0202(11) Uani 1 1 d . . .
C10 C -0.2865(7) 0.7139(4) 0.3618(3) 0.0256(12) Uani 1 1 d . . .
H10A H -0.2899 0.7768 0.3886 0.031 Uiso 1 1 calc R . .
C11 C -0.4181(7) 0.6730(4) 0.3099(3) 0.0258(12) Uani 1 1 d . . .
H11A H -0.5104 0.7073 0.3009 0.031 Uiso 1 1 calc R . .
C12 C -0.4123(6) 0.5816(4) 0.2715(2) 0.0224(11) Uani 1 1 d . . .
C13 C -0.2806(7) 0.5303(4) 0.2838(3) 0.0246(12) Uani 1 1 d . . .
H13A H -0.2795 0.4674 0.2567 0.030 Uiso 1 1 calc R . .
C14 C -0.1494(7) 0.5714(4) 0.3361(2) 0.0236(11) Uani 1 1 d . . .
H14A H -0.0593 0.5357 0.3449 0.028 Uiso 1 1 calc R . .
C15 C -0.5782(7) 0.5694(4) 0.1717(2) 0.0226(11) Uani 1 1 d . . .
N4 N -0.7177(5) 0.5169(3) 0.1279(2) 0.0232(10) Uani 1 1 d . . .
C16 C -0.7953(7) 0.4308(4) 0.1317(3) 0.0246(12) Uani 1 1 d . . .
C17 C -0.8901(7) 0.4339(4) 0.1785(3) 0.0307(13) Uani 1 1 d . . .
H17A H -0.9019 0.4927 0.2089 0.037 Uiso 1 1 calc R . .
C18 C -0.9669(7) 0.3508(5) 0.1806(3) 0.0383(16) Uani 1 1 d . . .
H18A H -1.0312 0.3523 0.2127 0.046 Uiso 1 1 calc R . .
C19 C -0.9501(8) 0.2653(4) 0.1358(3) 0.0411(16) Uani 1 1 d . . .
H19A H -1.0027 0.2083 0.1375 0.049 Uiso 1 1 calc R . .
C20 C -0.8577(8) 0.2624(4) 0.0890(3) 0.0427(17) Uani 1 1 d . . .
H20A H -0.8476 0.2035 0.0583 0.051 Uiso 1 1 calc R . .
C21 C -0.7781(7) 0.3464(4) 0.0865(3) 0.0288(13) Uani 1 1 d . . .
C22 C -0.7117(7) 0.4501(4) 0.0147(3) 0.0270(12) Uani 1 1 d . . .
C23 C -0.7194(8) 0.4600(4) -0.0446(3) 0.0341(14) Uani 1 1 d . . .
H23A H -0.6921 0.4101 -0.0786 0.041 Uiso 1 1 calc R . .
C24 C -0.7669(8) 0.5424(4) -0.0548(3) 0.0366(15) Uani 1 1 d . . .
H24A H -0.7692 0.5496 -0.0953 0.044 Uiso 1 1 calc R . .
C25 C -0.8107(7) 0.6139(4) -0.0058(3) 0.0356(15) Uani 1 1 d . . .
H25A H -0.8502 0.6686 -0.0137 0.043 Uiso 1 1 calc R . .
C26 C -0.7977(7) 0.6070(4) 0.0549(3) 0.0273(12) Uani 1 1 d . . .
H26A H -0.8259 0.6570 0.0886 0.033 Uiso 1 1 calc R . .
C27 C -0.7429(7) 0.5258(4) 0.0655(3) 0.0245(12) Uani 1 1 d . . .
C28 C 0.1571(7) 0.9180(3) 0.5785(2) 0.0211(11) Uani 1 1 d . . .
C29 C 0.0557(7) 0.9924(4) 0.5826(3) 0.0259(12) Uani 1 1 d . . .
H29A H -0.0379 0.9870 0.5490 0.031 Uiso 1 1 calc R . .
C30 C 0.0914(8) 1.0741(4) 0.6356(3) 0.0296(13) Uani 1 1 d . . .
H30A H 0.0224 1.1244 0.6379 0.036 Uiso 1 1 calc R . .
C31 C 0.2270(8) 1.0829(4) 0.6852(3) 0.0351(14) Uani 1 1 d . . .
H31A H 0.2503 1.1387 0.7215 0.042 Uiso 1 1 calc R . .
C32 C 0.3278(8) 1.0100(4) 0.6812(3) 0.0295(13) Uani 1 1 d . . .
H32A H 0.4215 1.0159 0.7149 0.035 Uiso 1 1 calc R . .
C33 C 0.2934(7) 0.9285(4) 0.6288(3) 0.0241(11) Uani 1 1 d . . .
H33A H 0.3635 0.8788 0.6270 0.029 Uiso 1 1 calc R . .
C34 C 0.5403(6) 0.4657(3) 0.3960(2) 0.0191(10) Uani 1 1 d . . .
C35 C 0.6621(7) 0.4052(3) 0.4069(2) 0.0215(11) Uani 1 1 d . . .
H35A H 0.7423 0.4247 0.4461 0.026 Uiso 1 1 calc R . .
C36 C 0.6681(6) 0.3189(3) 0.3626(2) 0.0206(11) Uani 1 1 d . . .
H36A H 0.7511 0.2789 0.3709 0.025 Uiso 1 1 calc R . .
C37 C 0.5516(6) 0.2909(3) 0.3058(2) 0.0205(11) Uani 1 1 d . . .
C38 C 0.4298(7) 0.3472(3) 0.2930(2) 0.0226(11) Uani 1 1 d . . .
H38A H 0.3502 0.3267 0.2537 0.027 Uiso 1 1 calc R . .
C39 C 0.4244(7) 0.4340(4) 0.3380(2) 0.0227(11) Uani 1 1 d . . .
H39A H 0.3400 0.4730 0.3292 0.027 Uiso 1 1 calc R . .
C40 C 0.6063(6) 0.2043(3) 0.2070(2) 0.0203(11) Uani 1 1 d . . .
N5 N 0.5765(5) 0.1170(3) 0.15997(19) 0.0191(9) Uani 1 1 d . . .
C41 C 0.4970(6) 0.0326(3) 0.1654(2) 0.0204(11) Uani 1 1 d . . .
C42 C 0.3404(7) 0.0300(4) 0.1841(2) 0.0236(11) Uani 1 1 d . . .
H42A H 0.2824 0.0850 0.1942 0.028 Uiso 1 1 calc R . .
C43 C 0.2697(7) -0.0537(4) 0.1877(2) 0.0249(12) Uani 1 1 d . . .
H43A H 0.1635 -0.0556 0.2011 0.030 Uiso 1 1 calc R . .
C44 C 0.3520(7) -0.1349(4) 0.1721(2) 0.0254(12) Uani 1 1 d . . .
H44A H 0.3040 -0.1914 0.1760 0.030 Uiso 1 1 calc R . .
C45 C 0.5048(7) -0.1332(4) 0.1509(2) 0.0236(11) Uani 1 1 d . . .
H45A H 0.5592 -0.1892 0.1384 0.028 Uiso 1 1 calc R . .
C46 C 0.5778(6) -0.0492(3) 0.1479(2) 0.0204(11) Uani 1 1 d . . .
C47 C 0.7263(6) 0.0335(3) 0.0784(2) 0.0215(11) Uani 1 1 d . . .
C48 C 0.7844(7) 0.0216(4) 0.0215(3) 0.0265(12) Uani 1 1 d . . .
H48A H 0.8482 -0.0293 0.0052 0.032 Uiso 1 1 calc R . .
C49 C 0.7479(7) 0.0853(4) -0.0109(3) 0.0304(13) Uani 1 1 d . . .
H49A H 0.7908 0.0793 -0.0487 0.036 Uiso 1 1 calc R . .
C50 C 0.6491(7) 0.1577(4) 0.0115(3) 0.0291(13) Uani 1 1 d . . .
H50A H 0.6206 0.1995 -0.0118 0.035 Uiso 1 1 calc R . .
C51 C 0.5927(7) 0.1686(4) 0.0675(2) 0.0243(12) Uani 1 1 d . . .
H51A H 0.5263 0.2186 0.0832 0.029 Uiso 1 1 calc R . .
C52 C 0.6322(6) 0.1073(3) 0.1013(2) 0.0189(10) Uani 1 1 d . . .
C53 C 0.7563(6) 0.7518(3) 0.5916(2) 0.0201(11) Uani 1 1 d . . .
C54 C 0.7377(7) 0.8486(4) 0.6125(2) 0.0238(11) Uani 1 1 d . . .
H54A H 0.6585 0.8736 0.5873 0.029 Uiso 1 1 calc R . .
C55 C 0.8339(7) 0.9076(4) 0.6694(3) 0.0275(12) Uani 1 1 d . . .
H55A H 0.8207 0.9732 0.6829 0.033 Uiso 1 1 calc R . .
C56 C 0.9496(7) 0.8728(4) 0.7072(3) 0.0288(13) Uani 1 1 d . . .
H56A H 1.0150 0.9139 0.7465 0.035 Uiso 1 1 calc R . .
C57 C 0.9685(7) 0.7768(4) 0.6870(3) 0.0280(12) Uani 1 1 d . . .
H57A H 1.0470 0.7520 0.7126 0.034 Uiso 1 1 calc R . .
C58 C 0.8734(7) 0.7170(4) 0.6295(3) 0.0243(11) Uani 1 1 d . . .
H58A H 0.8883 0.6517 0.6159 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.91217(19) 0.76372(10) 0.15677(8) 0.0376(4) Uani 1 1 d . . .
Cl2 Cl 1.1134(2) 0.71531(12) 0.26017(8) 0.0427(4) Uani 1 1 d . . .
C1A C 0.9331(7) 0.6832(4) 0.1997(3) 0.0236(8) Uani 1 1 d . . .
H1AA H 0.8305 0.6803 0.2185 0.028 Uiso 1 1 calc R . .
H1AB H 0.9398 0.6194 0.1699 0.028 Uiso 1 1 calc R . .
C2A C 0.5148(7) 0.9558(3) 0.4748(2) 0.0236(8) Uani 1 1 d . . .
H2AA H 0.5464 0.9097 0.4966 0.028 Uiso 1 1 calc R . .
H2AB H 0.6168 0.9721 0.4592 0.028 Uiso 1 1 calc R . .
Cl3 Cl 0.3525(6) 0.8933(4) 0.4043(3) 0.1774(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.753(6) . ?
S1 C22 1.763(6) . ?
F1 B1 1.390(7) . ?
O1 C15 1.196(6) . ?
N1 C1 1.368(6) . ?
N1 C4 1.391(6) . ?
N1 B1 1.567(7) . ?
C1 C2 1.411(7) . ?
C1 C9 1.457(7) . ?
B1 F2 1.388(6) . ?
B1 N3 1.556(7) . ?
S2 C47 1.769(5) . ?
S2 C46 1.770(5) . ?
O2 C15 1.364(6) . ?
O2 C12 1.398(6) . ?
N2 C8 1.309(6) . ?
N2 C4 1.322(6) . ?
C2 C3 1.395(7) . ?
C2 H2A 0.9500 . ?
O3 C40 1.202(6) . ?
N3 C5 1.373(6) . ?
N3 C8 1.402(6) . ?
C3 C4 1.421(7) . ?
C3 C28 1.471(7) . ?
O4 C40 1.358(6) . ?
O4 C37 1.415(6) . ?
C5 C6 1.415(7) . ?
C5 C34 1.460(7) . ?
C6 C7 1.367(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.439(7) . ?
C7 C53 1.468(7) . ?
C9 C14 1.406(7) . ?
C9 C10 1.407(7) . ?
C10 C11 1.386(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.375(7) . ?
C13 C14 1.389(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 N4 1.375(6) . ?
N4 C27 1.435(7) . ?
N4 C16 1.439(6) . ?
C16 C21 1.381(8) . ?
C16 C17 1.391(8) . ?
C17 C18 1.381(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.407(8) . ?
C20 H20A 0.9500 . ?
C22 C23 1.383(8) . ?
C22 C27 1.400(8) . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(7) . ?
C26 H26A 0.9500 . ?
C28 C33 1.398(7) . ?
C28 C29 1.401(7) . ?
C29 C30 1.390(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(7) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.396(7) . ?
C34 C35 1.408(7) . ?
C35 C36 1.370(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.378(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(7) . ?
C38 C39 1.381(7) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 N5 1.378(6) . ?
N5 C52 1.433(6) . ?
N5 C41 1.439(6) . ?
C41 C42 1.390(7) . ?
C41 C46 1.391(7) . ?
C42 C43 1.385(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.387(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.390(7) . ?
C45 H45A 0.9500 . ?
C47 C52 1.381(7) . ?
C47 C48 1.398(7) . ?
C48 C49 1.390(8) . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.376(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.384(7) . ?
C51 H51A 0.9500 . ?
C53 C58 1.392(7) . ?
C53 C54 1.402(7) . ?
C54 C55 1.379(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.391(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.386(7) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
Cl1 C1A 1.769(5) . ?
Cl2 C1A 1.738(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C2A 1.506(11) 2_676 ?
C2A Cl3 1.824(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 S1 C22 98.8(3) . . ?
C1 N1 C4 107.6(4) . . ?
C1 N1 B1 131.3(4) . . ?
C4 N1 B1 121.1(4) . . ?
N1 C1 C2 108.7(4) . . ?
N1 C1 C9 127.2(4) . . ?
C2 C1 C9 124.1(5) . . ?
F2 B1 F1 110.9(4) . . ?
F2 B1 N3 108.5(4) . . ?
F1 B1 N3 111.1(4) . . ?
F2 B1 N1 110.4(4) . . ?
F1 B1 N1 107.9(4) . . ?
N3 B1 N1 108.0(4) . . ?
C47 S2 C46 98.0(2) . . ?
C15 O2 C12 117.1(4) . . ?
C8 N2 C4 120.7(4) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
C5 N3 C8 107.1(4) . . ?
C5 N3 B1 131.6(4) . . ?
C8 N3 B1 121.0(4) . . ?
C2 C3 C4 105.4(4) . . ?
C2 C3 C28 127.1(5) . . ?
C4 C3 C28 127.5(5) . . ?
C40 O4 C37 113.6(4) . . ?
N2 C4 N1 124.4(5) . . ?
N2 C4 C3 126.0(4) . . ?
N1 C4 C3 109.5(4) . . ?
N3 C5 C6 108.5(4) . . ?
N3 C5 C34 126.4(4) . . ?
C6 C5 C34 125.0(5) . . ?
C7 C6 C5 109.7(5) . . ?
C7 C6 H6A 125.1 . . ?
C5 C6 H6A 125.1 . . ?
C6 C7 C8 105.6(4) . . ?
C6 C7 C53 128.3(5) . . ?
C8 C7 C53 126.0(4) . . ?
N2 C8 N3 124.7(4) . . ?
N2 C8 C7 125.8(5) . . ?
N3 C8 C7 109.0(4) . . ?
C14 C9 C10 117.2(5) . . ?
C14 C9 C1 125.6(5) . . ?
C10 C9 C1 117.1(4) . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 O2 117.0(5) . . ?
C11 C12 O2 121.1(5) . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C13 C14 C9 121.0(5) . . ?
C13 C14 H14A 119.5 . . ?
C9 C14 H14A 119.5 . . ?
O1 C15 O2 124.9(5) . . ?
O1 C15 N4 125.9(5) . . ?
O2 C15 N4 109.2(4) . . ?
C15 N4 C27 117.1(4) . . ?
C15 N4 C16 122.5(4) . . ?
C27 N4 C16 115.8(4) . . ?
C21 C16 C17 121.3(5) . . ?
C21 C16 N4 118.3(5) . . ?
C17 C16 N4 120.3(5) . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 118.5(6) . . ?
C16 C21 S1 120.6(4) . . ?
C20 C21 S1 120.9(5) . . ?
C23 C22 C27 119.6(5) . . ?
C23 C22 S1 120.9(4) . . ?
C27 C22 S1 119.5(4) . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C26 C27 C22 120.1(5) . . ?
C26 C27 N4 121.5(5) . . ?
C22 C27 N4 118.4(5) . . ?
C33 C28 C29 118.2(5) . . ?
C33 C28 C3 121.7(5) . . ?
C29 C28 C3 120.1(5) . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C32 C31 C30 119.4(5) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C28 121.1(5) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
C39 C34 C35 117.2(5) . . ?
C39 C34 C5 124.7(5) . . ?
C35 C34 C5 118.0(4) . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 O4 119.2(4) . . ?
C36 C37 O4 119.3(4) . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 H38A 120.4 . . ?
C39 C38 H38A 120.4 . . ?
C38 C39 C34 121.3(5) . . ?
C38 C39 H39A 119.3 . . ?
C34 C39 H39A 119.3 . . ?
O3 C40 O4 123.9(4) . . ?
O3 C40 N5 124.8(5) . . ?
O4 C40 N5 111.3(4) . . ?
C40 N5 C52 118.4(4) . . ?
C40 N5 C41 125.2(4) . . ?
C52 N5 C41 116.4(4) . . ?
C42 C41 C46 120.1(5) . . ?
C42 C41 N5 122.1(5) . . ?
C46 C41 N5 117.8(4) . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 120.2(5) . . ?
C41 C46 S2 119.6(4) . . ?
C45 C46 S2 120.2(4) . . ?
C52 C47 C48 119.9(5) . . ?
C52 C47 S2 120.1(4) . . ?
C48 C47 S2 120.1(4) . . ?
C49 C48 C47 119.2(5) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C47 C52 C51 120.3(5) . . ?
C47 C52 N5 117.9(4) . . ?
C51 C52 N5 121.8(5) . . ?
C58 C53 C54 118.6(5) . . ?
C58 C53 C7 119.8(4) . . ?
C54 C53 C7 121.6(5) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 121.0(5) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C57 119.1(5) . . ?
C55 C56 H56A 120.4 . . ?
C57 C56 H56A 120.4 . . ?
C58 C57 C56 120.3(5) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C53 120.7(5) . . ?
C57 C58 H58A 119.6 . . ?
C53 C58 H58A 119.6 . . ?
Cl2 C1A Cl1 112.1(3) . . ?
Cl2 C1A H1AA 109.2 . . ?
Cl1 C1A H1AA 109.2 . . ?
Cl2 C1A H1AB 109.2 . . ?
Cl1 C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C2A Cl3 122.6(5) 2_676 . ?
C2A C2A H2AA 106.7 2_676 . ?
Cl3 C2A H2AA 106.7 . . ?
C2A C2A H2AB 106.7 2_676 . ?
Cl3 C2A H2AB 106.7 . . ?
H2AA C2A H2AB 106.6 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1016469'
