# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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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#  except for the purpose of generating routine backup copies 
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data_abs
_database_code_depnum_ccdc_archive 'CCDC 894517'
#TrackingRef 'deposition.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 B), C9 H24 N2'
_chemical_formula_sum            'C57 H64 B2 N2'
_chemical_formula_weight         798.72

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   17.2659(4)
_cell_length_b                   14.8731(4)
_cell_length_c                   18.4787(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.267(3)
_cell_angle_gamma                90.00
_cell_volume                     4732.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8044
_cell_measurement_theta_min      3.1450
_cell_measurement_theta_max      25.0351

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0514
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33766
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.09
_reflns_number_total             8394
_reflns_number_gt                6371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'OLEX2 (Dolomanov, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0401P)^2^+1.4062P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8394
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.17221(9) 1.10224(10) 0.30278(9) 0.0510(4) Uani 1 1 d . . .
H1C H 0.1545 1.1436 0.2692 0.061 Uiso 1 1 calc R . .
H1D H 0.2185 1.1210 0.3245 0.061 Uiso 1 1 calc R . .
H1E H 0.1372 1.0959 0.3369 0.061 Uiso 1 1 calc R . .
N2 N 0.31385(8) 0.91823(9) 0.12602(7) 0.0351(3) Uani 1 1 d . . .
C1 C 0.18290(10) 1.01447(12) 0.26648(10) 0.0414(4) Uani 1 1 d . . .
H1A H 0.1318 0.9923 0.2460 0.050 Uiso 1 1 calc R . .
H1B H 0.2037 0.9702 0.3030 0.050 Uiso 1 1 calc R . .
C2 C 0.23751(9) 1.02092(11) 0.20640(9) 0.0385(4) Uani 1 1 d . . .
H2A H 0.2873 1.0482 0.2251 0.046 Uiso 1 1 calc R . .
H2B H 0.2144 1.0591 0.1666 0.046 Uiso 1 1 calc R . .
C3 C 0.25126(9) 0.92663(11) 0.17857(9) 0.0339(4) Uani 1 1 d . . .
H3A H 0.2650 0.8872 0.2207 0.041 Uiso 1 1 calc R . .
H3B H 0.2019 0.9040 0.1545 0.041 Uiso 1 1 calc R . .
C4 C 0.39274(9) 0.95124(12) 0.15673(10) 0.0416(4) Uani 1 1 d . . .
H4A H 0.4320 0.9324 0.1233 0.050 Uiso 1 1 calc R . .
H4B H 0.3919 1.0178 0.1571 0.050 Uiso 1 1 calc R . .
C5 C 0.41919(10) 0.91935(13) 0.23213(10) 0.0460(5) Uani 1 1 d . . .
H5A H 0.4133 0.8533 0.2352 0.055 Uiso 1 1 calc R . .
H5B H 0.3868 0.9473 0.2680 0.055 Uiso 1 1 calc R . .
C6 C 0.50503(13) 0.94538(15) 0.24920(13) 0.0674(6) Uani 1 1 d . . .
H6A H 0.5383 0.9032 0.2240 0.081 Uiso 1 1 calc R . .
H6B H 0.5138 1.0065 0.2303 0.081 Uiso 1 1 calc R . .
C7 C 0.52822(15) 0.94354(18) 0.32886(15) 0.0910(9) Uani 1 1 d . . .
H7A H 0.5840 0.9557 0.3369 0.136 Uiso 1 1 calc R . .
H7B H 0.5168 0.8842 0.3484 0.136 Uiso 1 1 calc R . .
H7C H 0.4991 0.9895 0.3534 0.136 Uiso 1 1 calc R . .
C8 C 0.29213(11) 0.96999(14) 0.05770(10) 0.0521(5) Uani 1 1 d . . .
H8A H 0.2414 0.9495 0.0367 0.078 Uiso 1 1 calc R . .
H8B H 0.3314 0.9600 0.0228 0.078 Uiso 1 1 calc R . .
H8C H 0.2895 1.0342 0.0690 0.078 Uiso 1 1 calc R . .
C9 C 0.31923(12) 0.82035(12) 0.10661(10) 0.0489(5) Uani 1 1 d . . .
H9A H 0.3324 0.7852 0.1507 0.073 Uiso 1 1 calc R . .
H9B H 0.3596 0.8121 0.0726 0.073 Uiso 1 1 calc R . .
H9C H 0.2692 0.8000 0.0839 0.073 Uiso 1 1 calc R . .
C10 C 0.29278(9) 0.31880(10) 0.41822(8) 0.0265(3) Uani 1 1 d . . .
C11 C 0.30290(10) 0.40156(11) 0.38308(9) 0.0347(4) Uani 1 1 d . . .
H11 H 0.3519 0.4141 0.3651 0.042 Uiso 1 1 calc R . .
C12 C 0.24470(10) 0.46570(11) 0.37345(9) 0.0384(4) Uani 1 1 d . . .
H12 H 0.2543 0.5204 0.3492 0.046 Uiso 1 1 calc R . .
C13 C 0.17280(10) 0.45013(11) 0.39911(9) 0.0376(4) Uani 1 1 d . . .
H13 H 0.1325 0.4935 0.3922 0.045 Uiso 1 1 calc R . .
C14 C 0.16042(9) 0.37067(11) 0.43491(9) 0.0343(4) Uani 1 1 d . . .
H14 H 0.1115 0.3595 0.4535 0.041 Uiso 1 1 calc R . .
C15 C 0.21925(9) 0.30670(10) 0.44399(8) 0.0290(3) Uani 1 1 d . . .
H15 H 0.2090 0.2525 0.4687 0.035 Uiso 1 1 calc R . .
C16 C 0.43911(9) 0.27268(10) 0.47249(8) 0.0288(3) Uani 1 1 d . . .
C17 C 0.49534(10) 0.20961(12) 0.49785(10) 0.0411(4) Uani 1 1 d . . .
H17 H 0.4872 0.1481 0.4857 0.049 Uiso 1 1 calc R . .
C18 C 0.56222(10) 0.23313(13) 0.53985(10) 0.0494(5) Uani 1 1 d . . .
H18 H 0.5986 0.1880 0.5555 0.059 Uiso 1 1 calc R . .
C19 C 0.57612(10) 0.32158(13) 0.55897(9) 0.0454(5) Uani 1 1 d . . .
H19 H 0.6222 0.3380 0.5871 0.054 Uiso 1 1 calc R . .
C20 C 0.52195(10) 0.38578(12) 0.53649(9) 0.0395(4) Uani 1 1 d . . .
H20 H 0.5302 0.4469 0.5499 0.047 Uiso 1 1 calc R . .
C21 C 0.45525(9) 0.36135(11) 0.49419(8) 0.0321(4) Uani 1 1 d . . .
H21 H 0.4190 0.4069 0.4793 0.039 Uiso 1 1 calc R . .
C22 C 0.38536(9) 0.22926(10) 0.33553(8) 0.0296(4) Uani 1 1 d . . .
C23 C 0.45859(10) 0.20350(11) 0.31559(10) 0.0423(4) Uani 1 1 d . . .
H23 H 0.4990 0.1938 0.3525 0.051 Uiso 1 1 calc R . .
C24 C 0.47429(12) 0.19154(13) 0.24316(11) 0.0532(5) Uani 1 1 d . . .
H24 H 0.5249 0.1739 0.2319 0.064 Uiso 1 1 calc R . .
C25 C 0.41740(12) 0.20498(12) 0.18773(10) 0.0505(5) Uani 1 1 d . . .
H25 H 0.4285 0.1978 0.1385 0.061 Uiso 1 1 calc R . .
C26 C 0.34471(11) 0.22883(12) 0.20525(9) 0.0456(5) Uani 1 1 d . . .
H26 H 0.3044 0.2372 0.1680 0.055 Uiso 1 1 calc R . .
C27 C 0.32960(10) 0.24084(11) 0.27724(8) 0.0366(4) Uani 1 1 d . . .
H27 H 0.2786 0.2579 0.2876 0.044 Uiso 1 1 calc R . .
C28 C 0.33191(8) 0.14496(10) 0.45060(8) 0.0286(3) Uani 1 1 d . . .
C29 C 0.32937(9) 0.06489(10) 0.41101(9) 0.0358(4) Uani 1 1 d . . .
H29 H 0.3451 0.0658 0.3628 0.043 Uiso 1 1 calc R . .
C30 C 0.30476(11) -0.01633(11) 0.43928(11) 0.0479(5) Uani 1 1 d . . .
H30 H 0.3037 -0.0691 0.4102 0.057 Uiso 1 1 calc R . .
C31 C 0.28190(11) -0.02061(12) 0.50915(11) 0.0509(5) Uani 1 1 d . . .
H31 H 0.2648 -0.0757 0.5285 0.061 Uiso 1 1 calc R . .
C32 C 0.28440(10) 0.05687(12) 0.55050(10) 0.0452(5) Uani 1 1 d . . .
H32 H 0.2690 0.0552 0.5988 0.054 Uiso 1 1 calc R . .
C33 C 0.30933(9) 0.13696(11) 0.52186(9) 0.0363(4) Uani 1 1 d . . .
H33 H 0.3113 0.1890 0.5518 0.044 Uiso 1 1 calc R . .
C34 C 0.13271(9) 0.68930(10) 0.22448(8) 0.0299(4) Uani 1 1 d . . .
C35 C 0.18404(9) 0.63276(12) 0.19033(9) 0.0384(4) Uani 1 1 d . . .
H35 H 0.1643 0.5974 0.1503 0.046 Uiso 1 1 calc R . .
C36 C 0.26252(10) 0.62638(14) 0.21276(10) 0.0494(5) Uani 1 1 d . . .
H36 H 0.2954 0.5876 0.1880 0.059 Uiso 1 1 calc R . .
C37 C 0.29254(10) 0.67630(14) 0.27093(11) 0.0526(5) Uani 1 1 d . . .
H37 H 0.3461 0.6722 0.2864 0.063 Uiso 1 1 calc R . .
C38 C 0.24438(11) 0.73240(13) 0.30667(10) 0.0488(5) Uani 1 1 d . . .
H38 H 0.2647 0.7667 0.3471 0.059 Uiso 1 1 calc R . .
C39 C 0.16590(10) 0.73873(11) 0.28336(9) 0.0380(4) Uani 1 1 d . . .
H39 H 0.1337 0.7781 0.3084 0.046 Uiso 1 1 calc R . .
C40 C 0.05332(8) 0.79376(10) 0.13646(8) 0.0255(3) Uani 1 1 d . . .
C41 C 0.03919(9) 0.88303(10) 0.15533(9) 0.0310(4) Uani 1 1 d . . .
H41 H 0.0210 0.8950 0.2016 0.037 Uiso 1 1 calc R . .
C42 C 0.05057(9) 0.95501(11) 0.10936(10) 0.0401(4) Uani 1 1 d . . .
H42 H 0.0393 1.0144 0.1242 0.048 Uiso 1 1 calc R . .
C43 C 0.07824(10) 0.94033(12) 0.04229(10) 0.0455(5) Uani 1 1 d . . .
H43 H 0.0855 0.9892 0.0104 0.055 Uiso 1 1 calc R . .
C44 C 0.09529(10) 0.85335(13) 0.02192(9) 0.0436(4) Uani 1 1 d . . .
H44 H 0.1154 0.8424 -0.0237 0.052 Uiso 1 1 calc R . .
C45 C 0.08297(9) 0.78207(11) 0.06836(8) 0.0345(4) Uani 1 1 d . . .
H45 H 0.0951 0.7229 0.0534 0.041 Uiso 1 1 calc R . .
C46 C -0.01619(8) 0.72935(10) 0.25463(8) 0.0272(3) Uani 1 1 d . . .
C47 C -0.08293(9) 0.78323(11) 0.24233(9) 0.0327(4) Uani 1 1 d . . .
H47 H -0.0933 0.8095 0.1958 0.039 Uiso 1 1 calc R . .
C48 C -0.13435(10) 0.79971(11) 0.29516(9) 0.0390(4) Uani 1 1 d . . .
H48 H -0.1779 0.8378 0.2846 0.047 Uiso 1 1 calc R . .
C49 C -0.12245(10) 0.76088(12) 0.36321(9) 0.0416(4) Uani 1 1 d . . .
H49 H -0.1573 0.7721 0.3996 0.050 Uiso 1 1 calc R . .
C50 C -0.05885(11) 0.70560(11) 0.37698(9) 0.0422(4) Uani 1 1 d . . .
H50 H -0.0503 0.6775 0.4231 0.051 Uiso 1 1 calc R . .
C51 C -0.00720(10) 0.69063(10) 0.32393(8) 0.0337(4) Uani 1 1 d . . .
H51 H 0.0361 0.6524 0.3352 0.040 Uiso 1 1 calc R . .
C52 C 0.00536(8) 0.62096(10) 0.14564(8) 0.0268(3) Uani 1 1 d . . .
C53 C -0.04468(9) 0.63085(11) 0.08266(9) 0.0343(4) Uani 1 1 d . . .
H53 H -0.0534 0.6894 0.0633 0.041 Uiso 1 1 calc R . .
C54 C -0.08206(10) 0.55841(12) 0.04747(10) 0.0435(4) Uani 1 1 d . . .
H54 H -0.1155 0.5683 0.0051 0.052 Uiso 1 1 calc R . .
C55 C -0.07062(10) 0.47237(12) 0.07402(10) 0.0442(4) Uani 1 1 d . . .
H55 H -0.0962 0.4228 0.0503 0.053 Uiso 1 1 calc R . .
C56 C -0.02130(10) 0.45913(11) 0.13574(10) 0.0382(4) Uani 1 1 d . . .
H56 H -0.0124 0.4001 0.1542 0.046 Uiso 1 1 calc R . .
C57 C 0.01529(9) 0.53229(10) 0.17074(9) 0.0312(4) Uani 1 1 d . . .
H57 H 0.0483 0.5218 0.2133 0.037 Uiso 1 1 calc R . .
B1 B 0.36211(10) 0.24209(11) 0.41998(9) 0.0271(4) Uani 1 1 d . . .
B2 B 0.04326(10) 0.70781(11) 0.19101(9) 0.0265(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0340(8) 0.0528(9) 0.0675(11) -0.0031(8) 0.0116(8) 0.0115(7)
N2 0.0311(7) 0.0390(8) 0.0362(8) 0.0071(6) 0.0085(6) -0.0026(6)
C1 0.0352(10) 0.0462(10) 0.0427(10) -0.0043(8) 0.0041(8) 0.0002(8)
C2 0.0295(9) 0.0394(9) 0.0472(10) 0.0084(8) 0.0072(8) 0.0032(7)
C3 0.0266(8) 0.0400(9) 0.0358(9) 0.0070(7) 0.0069(7) -0.0038(7)
C4 0.0286(9) 0.0417(10) 0.0558(11) 0.0037(9) 0.0115(8) -0.0022(8)
C5 0.0335(10) 0.0505(11) 0.0541(12) -0.0062(9) 0.0034(8) 0.0081(8)
C6 0.0549(13) 0.0547(13) 0.0897(17) 0.0043(12) -0.0134(12) 0.0031(10)
C7 0.0769(17) 0.0796(17) 0.110(2) -0.0058(16) -0.0363(16) 0.0110(14)
C8 0.0494(11) 0.0684(13) 0.0395(11) 0.0201(10) 0.0100(9) 0.0030(10)
C9 0.0579(12) 0.0441(10) 0.0463(11) -0.0055(9) 0.0133(9) -0.0032(9)
C10 0.0302(8) 0.0299(8) 0.0192(7) -0.0030(6) 0.0010(6) -0.0005(7)
C11 0.0355(9) 0.0358(9) 0.0333(9) 0.0026(7) 0.0055(7) 0.0008(7)
C12 0.0506(11) 0.0307(9) 0.0336(9) 0.0038(7) 0.0006(8) 0.0052(8)
C13 0.0387(10) 0.0376(9) 0.0358(9) -0.0077(8) -0.0020(8) 0.0131(8)
C14 0.0307(9) 0.0394(9) 0.0334(9) -0.0092(7) 0.0057(7) 0.0026(7)
C15 0.0311(8) 0.0308(8) 0.0254(8) -0.0031(7) 0.0038(7) 0.0005(7)
C16 0.0279(8) 0.0337(8) 0.0253(8) 0.0022(7) 0.0047(6) 0.0000(7)
C17 0.0363(10) 0.0388(9) 0.0473(11) 0.0039(8) -0.0036(8) 0.0027(8)
C18 0.0360(10) 0.0588(12) 0.0517(12) 0.0142(10) -0.0071(9) 0.0046(9)
C19 0.0318(10) 0.0712(13) 0.0322(10) 0.0065(9) -0.0038(8) -0.0114(9)
C20 0.0384(10) 0.0482(10) 0.0321(9) -0.0023(8) 0.0045(8) -0.0135(8)
C21 0.0308(9) 0.0372(9) 0.0289(8) 0.0011(7) 0.0050(7) -0.0015(7)
C22 0.0318(9) 0.0259(8) 0.0320(9) -0.0017(7) 0.0079(7) -0.0019(7)
C23 0.0381(10) 0.0451(10) 0.0450(11) -0.0077(8) 0.0110(8) 0.0032(8)
C24 0.0481(12) 0.0526(12) 0.0630(13) -0.0124(10) 0.0325(11) 0.0003(9)
C25 0.0694(14) 0.0490(11) 0.0359(10) -0.0100(9) 0.0227(10) -0.0127(10)
C26 0.0570(12) 0.0517(11) 0.0287(9) -0.0022(8) 0.0077(8) -0.0087(9)
C27 0.0373(9) 0.0432(10) 0.0299(9) -0.0014(8) 0.0055(7) -0.0039(8)
C28 0.0241(8) 0.0308(8) 0.0304(8) 0.0011(7) -0.0016(6) 0.0039(6)
C29 0.0375(9) 0.0313(9) 0.0379(10) -0.0004(7) -0.0034(8) 0.0050(7)
C30 0.0521(12) 0.0288(9) 0.0606(13) -0.0004(9) -0.0103(10) 0.0034(8)
C31 0.0484(11) 0.0381(10) 0.0645(14) 0.0207(10) -0.0079(10) -0.0037(9)
C32 0.0402(10) 0.0523(11) 0.0428(11) 0.0160(9) 0.0019(8) -0.0007(9)
C33 0.0368(9) 0.0385(9) 0.0334(9) 0.0030(7) 0.0022(7) -0.0007(8)
C34 0.0288(8) 0.0304(8) 0.0303(9) 0.0109(7) 0.0000(7) -0.0047(7)
C35 0.0302(9) 0.0498(10) 0.0354(9) 0.0081(8) 0.0036(7) 0.0007(8)
C36 0.0322(10) 0.0692(13) 0.0472(11) 0.0178(10) 0.0060(9) 0.0068(9)
C37 0.0257(9) 0.0759(14) 0.0550(13) 0.0324(11) -0.0055(9) -0.0071(10)
C38 0.0445(11) 0.0538(11) 0.0452(11) 0.0146(9) -0.0167(9) -0.0170(9)
C39 0.0371(10) 0.0350(9) 0.0406(10) 0.0073(8) -0.0064(8) -0.0060(8)
C40 0.0200(7) 0.0301(8) 0.0257(8) 0.0020(6) -0.0026(6) -0.0040(6)
C41 0.0254(8) 0.0309(8) 0.0364(9) 0.0037(7) 0.0006(7) -0.0020(7)
C42 0.0303(9) 0.0312(9) 0.0582(12) 0.0101(8) -0.0008(8) -0.0022(7)
C43 0.0350(10) 0.0495(11) 0.0511(12) 0.0272(9) -0.0036(9) -0.0064(8)
C44 0.0400(10) 0.0609(12) 0.0300(9) 0.0119(9) 0.0028(8) -0.0102(9)
C45 0.0353(9) 0.0371(9) 0.0311(9) 0.0020(7) 0.0021(7) -0.0049(7)
C46 0.0278(8) 0.0253(8) 0.0280(8) 0.0007(6) -0.0002(7) -0.0074(6)
C47 0.0277(8) 0.0395(9) 0.0308(9) 0.0037(7) 0.0007(7) -0.0052(7)
C48 0.0279(9) 0.0437(10) 0.0458(11) -0.0026(8) 0.0052(8) -0.0016(8)
C49 0.0418(10) 0.0463(10) 0.0387(10) -0.0056(8) 0.0161(8) -0.0047(8)
C50 0.0571(12) 0.0417(10) 0.0290(9) 0.0048(8) 0.0107(8) -0.0014(9)
C51 0.0403(9) 0.0295(8) 0.0317(9) 0.0037(7) 0.0051(7) 0.0006(7)
C52 0.0223(8) 0.0299(8) 0.0288(8) 0.0015(6) 0.0056(6) -0.0003(6)
C53 0.0335(9) 0.0324(9) 0.0364(9) 0.0018(7) -0.0011(7) -0.0030(7)
C54 0.0394(10) 0.0469(11) 0.0425(10) -0.0029(8) -0.0078(8) -0.0073(8)
C55 0.0430(10) 0.0386(10) 0.0512(11) -0.0126(8) 0.0039(9) -0.0119(8)
C56 0.0392(10) 0.0269(8) 0.0499(11) -0.0002(8) 0.0119(8) -0.0008(7)
C57 0.0289(8) 0.0304(8) 0.0347(9) 0.0024(7) 0.0046(7) 0.0000(7)
B1 0.0270(9) 0.0283(9) 0.0261(9) -0.0004(7) 0.0025(7) 0.0008(7)
B2 0.0255(9) 0.0267(9) 0.0271(9) 0.0026(7) 0.0001(7) -0.0020(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.486(2) . ?
N2 C8 1.502(2) . ?
N2 C9 1.504(2) . ?
N2 C3 1.5108(19) . ?
N2 C4 1.518(2) . ?
C1 C2 1.512(2) . ?
C2 C3 1.518(2) . ?
C4 C5 1.510(2) . ?
C5 C6 1.542(3) . ?
C6 C7 1.497(3) . ?
C10 C15 1.400(2) . ?
C10 C11 1.409(2) . ?
C10 B1 1.652(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.393(2) . ?
C16 C21 1.400(2) . ?
C16 C17 1.405(2) . ?
C16 B1 1.650(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.379(3) . ?
C19 C20 1.379(2) . ?
C20 C21 1.391(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.401(2) . ?
C22 B1 1.651(2) . ?
C23 C24 1.397(2) . ?
C24 C25 1.380(3) . ?
C25 C26 1.366(3) . ?
C26 C27 1.386(2) . ?
C28 C29 1.397(2) . ?
C28 C33 1.406(2) . ?
C28 B1 1.650(2) . ?
C29 C30 1.395(2) . ?
C30 C31 1.379(3) . ?
C31 C32 1.381(3) . ?
C32 C33 1.385(2) . ?
C34 C39 1.400(2) . ?
C34 C35 1.405(2) . ?
C34 B2 1.644(2) . ?
C35 C36 1.391(2) . ?
C36 C37 1.376(3) . ?
C37 C38 1.380(3) . ?
C38 C39 1.394(2) . ?
C40 C41 1.399(2) . ?
C40 C45 1.404(2) . ?
C40 B2 1.645(2) . ?
C41 C42 1.390(2) . ?
C42 C43 1.378(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.390(2) . ?
C46 C51 1.402(2) . ?
C46 C47 1.408(2) . ?
C46 B2 1.649(2) . ?
C47 C48 1.389(2) . ?
C48 C49 1.385(2) . ?
C49 C50 1.380(2) . ?
C50 C51 1.391(2) . ?
C52 C57 1.404(2) . ?
C52 C53 1.405(2) . ?
C52 B2 1.649(2) . ?
C53 C54 1.392(2) . ?
C54 C55 1.379(2) . ?
C55 C56 1.386(2) . ?
C56 C57 1.393(2) . ?

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
C8 N2 C9 108.16(14) . . ?
C8 N2 C3 110.62(13) . . ?
C9 N2 C3 107.05(12) . . ?
C8 N2 C4 108.03(13) . . ?
C9 N2 C4 109.43(13) . . ?
C3 N2 C4 113.44(13) . . ?
N1 C1 C2 112.39(14) . . ?
C1 C2 C3 108.17(13) . . ?
N2 C3 C2 115.56(13) . . ?
C5 C4 N2 116.42(14) . . ?
C4 C5 C6 109.28(16) . . ?
C7 C6 C5 112.3(2) . . ?
C15 C10 C11 114.57(14) . . ?
C15 C10 B1 125.34(13) . . ?
C11 C10 B1 119.87(13) . . ?
C12 C11 C10 123.12(15) . . ?
C13 C12 C11 120.11(16) . . ?
C14 C13 C12 118.94(15) . . ?
C13 C14 C15 120.37(15) . . ?
C14 C15 C10 122.87(15) . . ?
C21 C16 C17 114.54(14) . . ?
C21 C16 B1 124.22(13) . . ?
C17 C16 B1 121.22(14) . . ?
C18 C17 C16 122.95(16) . . ?
C19 C18 C17 120.38(17) . . ?
C18 C19 C20 118.84(16) . . ?
C19 C20 C21 120.20(16) . . ?
C20 C21 C16 123.07(15) . . ?
C23 C22 C27 114.50(15) . . ?
C23 C22 B1 124.72(14) . . ?
C27 C22 B1 120.73(14) . . ?
C24 C23 C22 122.13(17) . . ?
C25 C24 C23 120.98(17) . . ?
C26 C25 C24 118.52(17) . . ?
C25 C26 C27 120.17(18) . . ?
C26 C27 C22 123.68(16) . . ?
C29 C28 C33 114.73(14) . . ?
C29 C28 B1 124.43(14) . . ?
C33 C28 B1 120.79(13) . . ?
C30 C29 C28 122.74(16) . . ?
C31 C30 C29 120.45(17) . . ?
C30 C31 C32 118.67(17) . . ?
C31 C32 C33 120.26(17) . . ?
C32 C33 C28 123.12(16) . . ?
C39 C34 C35 115.33(15) . . ?
C39 C34 B2 121.56(14) . . ?
C35 C34 B2 122.53(14) . . ?
C36 C35 C34 122.70(17) . . ?
C37 C36 C35 119.88(18) . . ?
C36 C37 C38 119.66(17) . . ?
C37 C38 C39 119.94(18) . . ?
C38 C39 C34 122.48(17) . . ?
C41 C40 C45 115.02(14) . . ?
C41 C40 B2 123.81(13) . . ?
C45 C40 B2 121.00(13) . . ?
C42 C41 C40 122.93(16) . . ?
C43 C42 C41 120.12(16) . . ?
C42 C43 C44 119.15(16) . . ?
C43 C44 C45 119.95(17) . . ?
C44 C45 C40 122.78(16) . . ?
C51 C46 C47 114.51(14) . . ?
C51 C46 B2 122.62(13) . . ?
C47 C46 B2 122.75(13) . . ?
C48 C47 C46 123.03(15) . . ?
C49 C48 C47 120.33(16) . . ?
C50 C49 C48 118.55(16) . . ?
C49 C50 C51 120.56(16) . . ?
C50 C51 C46 122.99(15) . . ?
C57 C52 C53 115.12(14) . . ?
C57 C52 B2 122.26(13) . . ?
C53 C52 B2 122.39(13) . . ?
C54 C53 C52 122.77(15) . . ?
C55 C54 C53 120.18(16) . . ?
C54 C55 C56 119.18(16) . . ?
C55 C56 C57 120.06(15) . . ?
C56 C57 C52 122.70(15) . . ?
C28 B1 C16 107.52(12) . . ?
C28 B1 C22 109.15(12) . . ?
C16 B1 C22 110.23(12) . . ?
C28 B1 C10 111.37(12) . . ?
C16 B1 C10 111.84(12) . . ?
C22 B1 C10 106.73(12) . . ?
C34 B2 C40 102.80(11) . . ?
C34 B2 C46 112.44(12) . . ?
C40 B2 C46 112.69(12) . . ?
C34 B2 C52 112.73(12) . . ?
C40 B2 C52 110.68(12) . . ?
C46 B2 C52 105.68(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.031




data_2
_database_code_depnum_ccdc_archive 'CCDC 900062'
#TrackingRef 'final.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C2 F6 N O4 S2), C8 H20 N2
;
_chemical_formula_sum            'C12 H20 F12 N4 O8 S4'
_chemical_formula_weight         704.56

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.1683(6)
_cell_length_b                   13.3609(4)
_cell_length_c                   16.6212(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.350(4)
_cell_angle_gamma                90.00
_cell_volume                     2673.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4307
_cell_measurement_theta_min      3.1730
_cell_measurement_theta_max      25.2946

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      290(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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0514
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19628
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4878
_reflns_number_gt                3352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0475P)^2^+3.3588P] where P=(Fo^2^+2Fc^2^)/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         4878
_refine_ls_number_parameters     453
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.028
_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
C8_1 C 0.6728(9) 0.0625(9) 0.1755(8) 0.088(3) Uani 0.574(13) 1 d PU A 1
H8A_1 H 0.6204 0.0084 0.1708 0.132 Uiso 0.574(13) 1 calc PR A 1
H8B_1 H 0.6966 0.0741 0.1237 0.132 Uiso 0.574(13) 1 calc PR A 1
H8C_1 H 0.6384 0.1219 0.1926 0.132 Uiso 0.574(13) 1 calc PR A 1
N2_1 N 0.7670(19) 0.0371(18) 0.2342(12) 0.064(3) Uani 0.574(13) 1 d PU A 1
N1_1 N 0.653(2) -0.3175(15) 0.2658(11) 0.050(3) Uani 0.574(13) 1 d PU A 1
H1A_1 H 0.6761 -0.3808 0.2662 0.075 Uiso 0.574(13) 1 calc PR A 1
H1B_1 H 0.5939 -0.3099 0.2283 0.075 Uiso 0.574(13) 1 calc PR A 1
H1C_1 H 0.6360 -0.3016 0.3144 0.075 Uiso 0.574(13) 1 calc PR A 1
C1_1 C 0.748(2) -0.2479(17) 0.2458(15) 0.048(4) Uani 0.574(13) 1 d PU A 1
H1D_1 H 0.8144 -0.2572 0.2848 0.058 Uiso 0.574(13) 1 calc PR A 1
H1E_1 H 0.7650 -0.2615 0.1917 0.058 Uiso 0.574(13) 1 calc PR A 1
C2_1 C 0.7049(17) -0.1471(14) 0.2507(12) 0.045(3) Uani 0.574(13) 1 d PU A 1
H2A_1 H 0.6851 -0.1349 0.3043 0.054 Uiso 0.574(13) 1 calc PR A 1
H2B_1 H 0.6393 -0.1378 0.2107 0.054 Uiso 0.574(13) 1 calc PR A 1
C3_1 C 0.7980(14) -0.0748(13) 0.2337(7) 0.048(2) Uani 0.574(13) 1 d PU A 1
H3A_1 H 0.8626 -0.0859 0.2744 0.058 Uiso 0.574(13) 1 calc PR A 1
H3B_1 H 0.8189 -0.0912 0.1812 0.058 Uiso 0.574(13) 1 calc PR A 1
C4_1 C 0.8705(10) 0.0967(10) 0.2162(8) 0.083(3) Uani 0.574(13) 1 d PU A 1
H4A_1 H 0.9155 0.0575 0.1842 0.100 Uiso 0.574(13) 1 calc PR A 1
H4B_1 H 0.8494 0.1589 0.1881 0.100 Uiso 0.574(13) 1 calc PR A 1
C5_1 C 0.9308(10) 0.1154(9) 0.3018(8) 0.094(3) Uani 0.574(13) 1 d PU A 1
H5A_1 H 0.9533 0.1851 0.3071 0.112 Uiso 0.574(13) 1 calc PR A 1
H5B_1 H 0.9972 0.0744 0.3111 0.112 Uiso 0.574(13) 1 calc PR A 1
C6_1 C 0.8522(13) 0.0895(12) 0.3682(8) 0.095(3) Uani 0.574(13) 1 d PU A 1
H6A_1 H 0.8792 0.0319 0.4008 0.113 Uiso 0.574(13) 1 calc PR A 1
H6B_1 H 0.8447 0.1460 0.4037 0.113 Uiso 0.574(13) 1 calc PR A 1
C7_1 C 0.7510(11) 0.0682(9) 0.3175(8) 0.085(3) Uani 0.574(13) 1 d PU A 1
H7A_1 H 0.7042 0.1273 0.3138 0.102 Uiso 0.574(13) 1 calc PR A 1
H7B_1 H 0.7126 0.0153 0.3421 0.102 Uiso 0.574(13) 1 calc PR A 1
C8_2 C 0.7263(17) 0.0536(12) 0.1499(10) 0.101(5) Uani 0.426(13) 1 d PU A 2
H8A_2 H 0.6589 0.0162 0.1361 0.152 Uiso 0.426(13) 1 calc PR A 2
H8B_2 H 0.7790 0.0336 0.1152 0.152 Uiso 0.426(13) 1 calc PR A 2
H8C_2 H 0.7108 0.1238 0.1426 0.152 Uiso 0.426(13) 1 calc PR A 2
N2_2 N 0.777(2) 0.032(2) 0.2435(19) 0.066(3) Uani 0.426(13) 1 d PU A 2
N1_2 N 0.658(3) -0.328(2) 0.2461(15) 0.049(4) Uani 0.426(13) 1 d PU A 2
H1A_2 H 0.6847 -0.3894 0.2415 0.073 Uiso 0.426(13) 1 calc PR A 2
H1B_2 H 0.6033 -0.3167 0.2054 0.073 Uiso 0.426(13) 1 calc PR A 2
H1C_2 H 0.6318 -0.3225 0.2932 0.073 Uiso 0.426(13) 1 calc PR A 2
C1_2 C 0.744(3) -0.257(2) 0.243(2) 0.049(4) Uani 0.426(13) 1 d PU A 2
H1D_2 H 0.7698 -0.2635 0.1911 0.059 Uiso 0.426(13) 1 calc PR A 2
H1E_2 H 0.8051 -0.2746 0.2848 0.059 Uiso 0.426(13) 1 calc PR A 2
C2_2 C 0.714(2) -0.1407(19) 0.2555(19) 0.050(4) Uani 0.426(13) 1 d PU A 2
H2A_2 H 0.6561 -0.1204 0.2119 0.060 Uiso 0.426(13) 1 calc PR A 2
H2B_2 H 0.6842 -0.1334 0.3064 0.060 Uiso 0.426(13) 1 calc PR A 2
C3_2 C 0.8076(19) -0.0757(17) 0.2563(12) 0.059(3) Uani 0.426(13) 1 d PU A 2
H3A_2 H 0.8497 -0.0967 0.2140 0.070 Uiso 0.426(13) 1 calc PR A 2
H3B_2 H 0.8553 -0.0827 0.3080 0.070 Uiso 0.426(13) 1 calc PR A 2
C4_2 C 0.8767(13) 0.0964(12) 0.2595(11) 0.080(3) Uani 0.426(13) 1 d PU A 2
H4A_2 H 0.9398 0.0660 0.2394 0.096 Uiso 0.426(13) 1 calc PR A 2
H4B_2 H 0.8634 0.1622 0.2354 0.096 Uiso 0.426(13) 1 calc PR A 2
C5_2 C 0.8933(13) 0.1013(15) 0.3479(15) 0.095(5) Uani 0.426(13) 1 d PU A 2
H5A_2 H 0.9143 0.1684 0.3664 0.114 Uiso 0.426(13) 1 calc PR A 2
H5B_2 H 0.9509 0.0550 0.3708 0.114 Uiso 0.426(13) 1 calc PR A 2
C6_2 C 0.7677(14) 0.0686(11) 0.3758(10) 0.096(4) Uani 0.426(13) 1 d PU A 2
H6A_2 H 0.7705 0.0032 0.4014 0.116 Uiso 0.426(13) 1 calc PR A 2
H6B_2 H 0.7422 0.1178 0.4119 0.116 Uiso 0.426(13) 1 calc PR A 2
C7_2 C 0.6967(11) 0.0680(10) 0.2935(10) 0.079(3) Uani 0.426(13) 1 d PU A 2
H7A_2 H 0.6343 0.0226 0.2920 0.095 Uiso 0.426(13) 1 calc PR A 2
H7B_2 H 0.6698 0.1344 0.2775 0.095 Uiso 0.426(13) 1 calc PR A 2
S1 S 0.37354(7) 0.87072(7) 0.21286(7) 0.0558(3) Uani 1 1 d . . .
S2 S 0.17578(8) 0.91285(7) 0.27289(7) 0.0597(3) Uani 1 1 d . . .
S3 S 0.36360(9) 0.21016(9) 0.02037(6) 0.0647(3) Uani 1 1 d . . .
S4 S 0.14138(9) 0.26928(9) 0.00794(7) 0.0671(3) Uani 1 1 d . . .
C11 C 0.4290(4) 0.3276(4) -0.0009(3) 0.0852(14) Uani 1 1 d . . .
C12 C 0.0636(4) 0.1538(4) 0.0123(3) 0.0808(14) Uani 1 1 d . . .
C9 C 0.3352(4) 0.8963(4) 0.1044(3) 0.0762(13) Uani 1 1 d . . .
C10 C 0.2041(5) 0.8967(4) 0.3833(3) 0.0849(14) Uani 1 1 d . . .
N3 N 0.2584(3) 0.2423(3) 0.05796(19) 0.0644(9) Uani 1 1 d . . .
N4 N 0.2611(3) 0.8390(2) 0.2409(2) 0.0622(9) Uani 1 1 d . . .
O1 O 0.0884(3) 0.3375(3) 0.0545(3) 0.1105(13) Uani 1 1 d . . .
O2 O 0.4400(3) 0.1681(3) 0.0846(2) 0.0958(11) Uani 1 1 d . . .
O3 O 0.1405(3) 0.2876(3) -0.07574(19) 0.0973(11) Uani 1 1 d . . .
O4 O 0.3451(2) 0.1600(3) -0.05552(18) 0.0852(10) Uani 1 1 d . . .
O5 O 0.0673(2) 0.8743(2) 0.2512(2) 0.0848(10) Uani 1 1 d . . .
O6 O 0.1945(2) 1.01684(19) 0.2609(2) 0.0768(9) Uani 1 1 d . . .
O7 O 0.4425(2) 0.7839(2) 0.2149(2) 0.0722(8) Uani 1 1 d . . .
O8 O 0.4225(2) 0.96189(19) 0.24535(19) 0.0680(8) Uani 1 1 d . . .
F1 F 0.5267(3) 0.3115(3) -0.0223(2) 0.1417(15) Uani 1 1 d . . .
F2 F 0.3701(4) 0.3741(3) -0.0623(3) 0.1578(16) Uani 1 1 d . . .
F3 F 0.4429(3) 0.3870(3) 0.0609(2) 0.1295(13) Uani 1 1 d . . .
F4 F -0.0410(2) 0.1684(3) -0.0207(2) 0.1277(12) Uani 1 1 d . . .
F5 F 0.0643(3) 0.1226(3) 0.0864(2) 0.1309(13) Uani 1 1 d . . .
F6 F 0.1051(3) 0.0813(3) -0.0282(2) 0.1187(11) Uani 1 1 d . . .
F7 F 0.3065(3) 0.9219(3) 0.4103(2) 0.1357(13) Uani 1 1 d . . .
F8 F 0.1896(4) 0.8030(3) 0.4036(2) 0.1359(13) Uani 1 1 d . . .
F9 F 0.1373(3) 0.9525(3) 0.4187(2) 0.1214(12) Uani 1 1 d . . .
F10 F 0.2636(3) 0.9707(2) 0.09300(19) 0.1064(10) Uani 1 1 d . . .
F11 F 0.2882(3) 0.8168(3) 0.06615(19) 0.1123(10) Uani 1 1 d . . .
F12 F 0.4235(2) 0.9202(2) 0.07183(19) 0.1056(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C8_1 0.068(6) 0.060(6) 0.129(8) 0.016(6) -0.007(5) 0.020(5)
N2_1 0.068(5) 0.047(4) 0.076(5) 0.001(4) 0.011(4) -0.016(4)
N1_1 0.081(6) 0.026(5) 0.046(7) -0.007(4) 0.020(5) 0.001(4)
C1_1 0.062(7) 0.043(6) 0.039(6) 0.002(5) 0.007(5) -0.006(5)
C2_1 0.050(6) 0.043(5) 0.042(5) 0.005(4) 0.005(4) -0.012(4)
C3_1 0.046(5) 0.048(4) 0.051(4) 0.004(4) 0.007(4) -0.003(3)
C4_1 0.079(5) 0.059(4) 0.111(6) -0.002(5) 0.014(5) -0.023(4)
C5_1 0.086(6) 0.075(5) 0.115(7) -0.012(5) -0.001(5) -0.009(5)
C6_1 0.105(7) 0.079(6) 0.095(6) -0.014(5) 0.000(5) -0.006(6)
C7_1 0.100(6) 0.060(5) 0.093(5) -0.006(5) 0.010(5) -0.014(5)
C8_2 0.137(13) 0.058(7) 0.100(8) 0.013(6) -0.013(7) 0.035(9)
N2_2 0.048(5) 0.036(5) 0.111(7) -0.009(5) 0.005(5) 0.005(4)
N1_2 0.056(6) 0.040(6) 0.050(10) -0.010(7) 0.008(8) 0.011(5)
C1_2 0.049(8) 0.032(6) 0.069(10) -0.005(7) 0.017(8) 0.018(6)
C2_2 0.042(7) 0.033(5) 0.078(9) -0.003(6) 0.018(7) 0.020(5)
C3_2 0.046(6) 0.035(4) 0.096(8) 0.004(6) 0.013(7) 0.016(4)
C4_2 0.055(5) 0.049(5) 0.132(8) -0.012(7) -0.003(6) -0.007(4)
C5_2 0.067(7) 0.075(8) 0.135(10) -0.011(9) -0.010(7) -0.021(7)
C6_2 0.097(9) 0.071(7) 0.118(8) -0.021(7) 0.007(7) 0.004(6)
C7_2 0.059(6) 0.048(5) 0.128(8) -0.027(5) 0.006(5) 0.012(5)
S1 0.0387(5) 0.0373(5) 0.0919(8) 0.0013(5) 0.0111(5) 0.0026(4)
S2 0.0469(5) 0.0425(5) 0.0921(8) 0.0017(5) 0.0179(5) 0.0029(4)
S3 0.0576(6) 0.0779(7) 0.0562(6) -0.0082(5) 0.0004(5) 0.0029(5)
S4 0.0613(7) 0.0754(7) 0.0661(7) -0.0025(6) 0.0148(5) 0.0087(6)
C11 0.076(3) 0.106(4) 0.076(3) -0.008(3) 0.020(3) -0.007(3)
C12 0.060(3) 0.091(4) 0.089(4) -0.010(3) 0.002(3) -0.002(3)
C9 0.065(3) 0.066(3) 0.099(4) 0.002(3) 0.014(3) 0.011(3)
C10 0.090(4) 0.070(3) 0.096(4) 0.002(3) 0.020(3) 0.003(3)
N3 0.056(2) 0.089(3) 0.0492(19) -0.0102(17) 0.0080(15) -0.0026(18)
N4 0.0519(18) 0.0361(16) 0.103(3) -0.0011(16) 0.0269(18) 0.0000(14)
O1 0.095(3) 0.098(3) 0.147(3) -0.038(2) 0.048(2) 0.015(2)
O2 0.078(2) 0.109(3) 0.091(2) 0.010(2) -0.0163(18) 0.008(2)
O3 0.075(2) 0.144(3) 0.072(2) 0.034(2) 0.0065(16) 0.025(2)
O4 0.0706(19) 0.108(3) 0.075(2) -0.0373(18) 0.0050(16) 0.0096(18)
O5 0.0443(16) 0.085(2) 0.126(3) -0.0166(19) 0.0172(16) -0.0039(16)
O6 0.0729(19) 0.0415(15) 0.122(3) 0.0069(15) 0.0351(18) 0.0115(14)
O7 0.0474(15) 0.0490(16) 0.121(2) 0.0054(16) 0.0149(15) 0.0138(13)
O8 0.0503(15) 0.0482(16) 0.106(2) -0.0049(15) 0.0118(15) -0.0089(13)
F1 0.103(3) 0.162(3) 0.176(4) -0.041(3) 0.075(3) -0.039(2)
F2 0.170(4) 0.135(3) 0.160(4) 0.061(3) -0.003(3) -0.042(3)
F3 0.136(3) 0.112(3) 0.153(3) -0.061(2) 0.064(2) -0.051(2)
F4 0.0597(18) 0.145(3) 0.168(3) -0.003(2) -0.0176(19) -0.0061(19)
F5 0.120(3) 0.156(3) 0.117(3) 0.035(2) 0.017(2) -0.046(2)
F6 0.105(2) 0.097(2) 0.150(3) -0.037(2) 0.003(2) -0.005(2)
F7 0.106(3) 0.168(4) 0.123(3) -0.012(2) -0.020(2) 0.003(3)
F8 0.208(4) 0.085(2) 0.122(3) 0.033(2) 0.051(3) 0.014(2)
F9 0.146(3) 0.116(3) 0.112(2) -0.012(2) 0.052(2) 0.028(2)
F10 0.099(2) 0.107(2) 0.113(2) 0.0293(18) 0.0156(17) 0.0478(19)
F11 0.107(2) 0.116(3) 0.109(2) -0.030(2) -0.0009(18) -0.005(2)
F12 0.094(2) 0.116(2) 0.118(2) 0.0139(19) 0.0527(18) 0.0082(18)

_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
C8_1 N2_1 1.43(2) . ?
N2_1 C7_1 1.48(3) . ?
N2_1 C3_1 1.54(3) . ?
N2_1 C4_1 1.55(3) . ?
N1_1 C1_1 1.55(3) . ?
C1_1 C2_1 1.45(3) . ?
C2_1 C3_1 1.55(2) . ?
C4_1 C5_1 1.523(15) . ?
C5_1 C6_1 1.601(16) . ?
C6_1 C7_1 1.416(17) . ?
C8_2 N2_2 1.61(3) . ?
N2_2 C7_2 1.45(4) . ?
N2_2 C4_2 1.47(3) . ?
N2_2 C3_2 1.50(3) . ?
N1_2 C1_2 1.42(5) . ?
C1_2 C2_2 1.62(4) . ?
C2_2 C3_2 1.43(4) . ?
C4_2 C5_2 1.46(2) . ?
C5_2 C6_2 1.72(2) . ?
C6_2 C7_2 1.51(2) . ?
S1 O8 1.428(3) . ?
S1 O7 1.429(3) . ?
S1 N4 1.566(3) . ?
S1 C9 1.828(5) . ?
S2 O5 1.413(3) . ?
S2 O6 1.426(3) . ?
S2 N4 1.580(3) . ?
S2 C10 1.830(6) . ?
S3 O4 1.417(3) . ?
S3 O2 1.426(3) . ?
S3 N3 1.563(3) . ?
S3 C11 1.817(6) . ?
S4 O3 1.411(3) . ?
S4 O1 1.411(3) . ?
S4 N3 1.583(3) . ?
S4 C12 1.817(5) . ?
C11 F3 1.290(6) . ?
C11 F1 1.308(5) . ?
C11 F2 1.314(6) . ?
C12 F5 1.299(6) . ?
C12 F6 1.321(6) . ?
C12 F4 1.325(5) . ?
C9 F12 1.311(5) . ?
C9 F10 1.317(5) . ?
C9 F11 1.325(5) . ?
C10 F9 1.304(6) . ?
C10 F7 1.306(6) . ?
C10 F8 1.315(6) . ?

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
C8_1 N2_1 C7_1 111.6(18) . . ?
C8_1 N2_1 C3_1 113.4(15) . . ?
C7_1 N2_1 C3_1 109.9(13) . . ?
C8_1 N2_1 C4_1 109.7(14) . . ?
C7_1 N2_1 C4_1 104.8(14) . . ?
C3_1 N2_1 C4_1 106.8(16) . . ?
C2_1 C1_1 N1_1 105.1(19) . . ?
C1_1 C2_1 C3_1 106.9(17) . . ?
N2_1 C3_1 C2_1 114.8(14) . . ?
C5_1 C4_1 N2_1 101.4(11) . . ?
C4_1 C5_1 C6_1 110.7(10) . . ?
C7_1 C6_1 C5_1 100.8(10) . . ?
C6_1 C7_1 N2_1 113.0(14) . . ?
C7_2 N2_2 C4_2 108(2) . . ?
C7_2 N2_2 C3_2 114(2) . . ?
C4_2 N2_2 C3_2 110.7(18) . . ?
C7_2 N2_2 C8_2 107.4(17) . . ?
C4_2 N2_2 C8_2 105(2) . . ?
C3_2 N2_2 C8_2 111(2) . . ?
N1_2 C1_2 C2_2 117(2) . . ?
C3_2 C2_2 C1_2 113(2) . . ?
C2_2 C3_2 N2_2 113.7(19) . . ?
C5_2 C4_2 N2_2 101.4(18) . . ?
C4_2 C5_2 C6_2 105.3(12) . . ?
C7_2 C6_2 C5_2 99.9(13) . . ?
N2_2 C7_2 C6_2 100.2(14) . . ?
O8 S1 O7 118.17(17) . . ?
O8 S1 N4 116.97(17) . . ?
O7 S1 N4 107.97(17) . . ?
O8 S1 C9 104.2(2) . . ?
O7 S1 C9 103.9(2) . . ?
N4 S1 C9 103.6(2) . . ?
O5 S2 O6 118.8(2) . . ?
O5 S2 N4 108.76(18) . . ?
O6 S2 N4 115.81(17) . . ?
O5 S2 C10 104.2(2) . . ?
O6 S2 C10 104.1(2) . . ?
N4 S2 C10 103.1(2) . . ?
O4 S3 O2 118.8(2) . . ?
O4 S3 N3 116.89(18) . . ?
O2 S3 N3 107.0(2) . . ?
O4 S3 C11 104.6(2) . . ?
O2 S3 C11 103.3(2) . . ?
N3 S3 C11 104.3(2) . . ?
O3 S4 O1 119.4(2) . . ?
O3 S4 N3 115.78(18) . . ?
O1 S4 N3 107.9(2) . . ?
O3 S4 C12 104.9(2) . . ?
O1 S4 C12 104.1(2) . . ?
N3 S4 C12 102.7(2) . . ?
F3 C11 F1 107.3(5) . . ?
F3 C11 F2 108.7(5) . . ?
F1 C11 F2 106.4(5) . . ?
F3 C11 S3 112.7(4) . . ?
F1 C11 S3 110.6(4) . . ?
F2 C11 S3 110.8(4) . . ?
F5 C12 F6 107.2(5) . . ?
F5 C12 F4 108.3(4) . . ?
F6 C12 F4 108.2(4) . . ?
F5 C12 S4 112.2(4) . . ?
F6 C12 S4 111.3(4) . . ?
F4 C12 S4 109.5(4) . . ?
F12 C9 F10 108.8(4) . . ?
F12 C9 F11 108.6(4) . . ?
F10 C9 F11 107.8(4) . . ?
F12 C9 S1 110.2(3) . . ?
F10 C9 S1 110.6(3) . . ?
F11 C9 S1 110.7(3) . . ?
F9 C10 F7 108.9(5) . . ?
F9 C10 F8 108.3(5) . . ?
F7 C10 F8 108.3(5) . . ?
F9 C10 S2 110.2(4) . . ?
F7 C10 S2 110.2(4) . . ?
F8 C10 S2 110.9(4) . . ?
S3 N3 S4 125.4(2) . . ?
S1 N4 S2 125.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052