# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mr036

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 B F2 N6 O8'
_chemical_formula_weight         623.36

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   9.6447(9)
_cell_length_b                   23.900(3)
_cell_length_c                   27.692(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.735(8)
_cell_angle_gamma                90.00
_cell_volume                     6380.3(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1816
_cell_measurement_theta_min      3.3107
_cell_measurement_theta_max      32.7002

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18398
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.2264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5627
_reflns_number_gt                1547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5627
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2179
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_restrained_S_all      0.742
_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
B1 B 0.0245(7) 0.3847(3) 0.1408(2) 0.0560(16) Uani 1 1 d . . .
F1 F 0.0860(3) 0.35994(11) 0.18142(9) 0.0749(9) Uani 1 1 d . . .
F2 F -0.1014(3) 0.36090(12) 0.13106(10) 0.0833(10) Uani 1 1 d . . .
O1 O 0.0066(6) 0.2574(2) 0.07437(18) 0.1300(18) Uani 1 1 d . . .
O2 O 0.2287(6) 0.23542(17) 0.07616(16) 0.1244(17) Uani 1 1 d . . .
O3 O -0.4093(5) 0.34005(17) 0.30627(17) 0.1234(18) Uani 1 1 d . . .
O4 O -0.5933(6) 0.33987(19) 0.3449(2) 0.151(2) Uani 1 1 d . . .
O5 O -0.6849(5) 0.5842(2) 0.40138(17) 0.1241(18) Uani 1 1 d . . .
O6 O -0.7578(5) 0.5018(2) 0.42343(13) 0.1043(15) Uani 1 1 d . . .
N1 N 0.1204(4) 0.37901(17) 0.09673(12) 0.0528(11) Uani 1 1 d . . .
N2 N 0.0073(4) 0.44830(16) 0.15043(13) 0.0514(11) Uani 1 1 d . . .
N3 N -0.2308(4) 0.46718(17) 0.24601(13) 0.0589(11) Uani 1 1 d . . .
N4 N -0.3085(4) 0.43358(17) 0.27494(13) 0.0632(12) Uani 1 1 d . . .
H4 H -0.2983 0.3970 0.2741 0.076 Uiso 1 1 calc R . .
N5 N -0.4982(6) 0.3647(2) 0.32723(18) 0.0902(16) Uani 1 1 d . . .
N6 N -0.6832(5) 0.5329(3) 0.39954(17) 0.0804(15) Uani 1 1 d . . .
C1 C 0.1587(5) 0.3314(2) 0.07472(17) 0.0573(14) Uani 1 1 d . . .
C2 C 0.2280(5) 0.3450(2) 0.03243(18) 0.0696(16) Uani 1 1 d . . .
H2 H 0.2656 0.3192 0.0102 0.084 Uiso 1 1 calc R . .
C3 C 0.2316(5) 0.4018(2) 0.02899(17) 0.0632(15) Uani 1 1 d . . .
H3 H 0.2716 0.4226 0.0038 0.076 Uiso 1 1 calc R . .
C4 C 0.1661(5) 0.4241(2) 0.06897(16) 0.0513(13) Uani 1 1 d . . .
C5 C 0.1412(5) 0.4792(2) 0.08190(15) 0.0481(13) Uani 1 1 d . . .
C6 C 0.1914(5) 0.5254(2) 0.05217(15) 0.0494(13) Uani 1 1 d . . .
C7 C 0.3295(6) 0.5294(2) 0.04122(16) 0.0596(14) Uani 1 1 d . . .
H7 H 0.3930 0.5016 0.0525 0.072 Uiso 1 1 calc R . .
C8 C 0.3767(6) 0.5738(3) 0.01374(19) 0.0726(16) Uani 1 1 d . . .
H8 H 0.4728 0.5765 0.0076 0.087 Uiso 1 1 calc R . .
C9 C 0.2877(7) 0.6139(2) -0.00471(18) 0.0686(16) Uani 1 1 d . . .
C10 C 0.3392(6) 0.6615(2) -0.03481(19) 0.102(2) Uani 1 1 d . . .
H10A H 0.3603 0.6937 -0.0139 0.153 Uiso 1 1 calc R . .
H10B H 0.2676 0.6720 -0.0590 0.153 Uiso 1 1 calc R . .
H10C H 0.4233 0.6499 -0.0511 0.153 Uiso 1 1 calc R . .
C11 C 0.1493(6) 0.6086(2) 0.00540(17) 0.0695(16) Uani 1 1 d . . .
H11 H 0.0851 0.6352 -0.0076 0.083 Uiso 1 1 calc R . .
C12 C 0.1008(6) 0.5654(2) 0.03416(18) 0.0656(15) Uani 1 1 d . . .
H12 H 0.0052 0.5635 0.0413 0.079 Uiso 1 1 calc R . .
C13 C 0.0662(5) 0.4910(2) 0.12327(16) 0.0529(14) Uani 1 1 d . . .
C14 C 0.0303(5) 0.5421(2) 0.14512(17) 0.0635(15) Uani 1 1 d . . .
H14 H 0.0583 0.5783 0.1350 0.076 Uiso 1 1 calc R . .
C15 C -0.0520(5) 0.5307(2) 0.18346(16) 0.0605(14) Uani 1 1 d . . .
H15 H -0.0920 0.5572 0.2044 0.073 Uiso 1 1 calc R . .
C16 C -0.0660(5) 0.4725(2) 0.18591(15) 0.0528(13) Uani 1 1 d . . .
C17 C -0.1478(5) 0.4408(2) 0.21857(16) 0.0579(14) Uani 1 1 d . . .
H17 H -0.1408 0.4011 0.2199 0.069 Uiso 1 1 calc R . .
C18 C -0.4003(5) 0.4568(2) 0.30457(16) 0.0537(14) Uani 1 1 d . . .
C19 C -0.4109(5) 0.5148(2) 0.30843(16) 0.0654(15) Uani 1 1 d . . .
H19 H -0.3525 0.5377 0.2898 0.078 Uiso 1 1 calc R . .
C20 C -0.5034(6) 0.5397(2) 0.33850(18) 0.0756(17) Uani 1 1 d . . .
H20 H -0.5079 0.5793 0.3408 0.091 Uiso 1 1 calc R . .
C21 C -0.5893(6) 0.5068(3) 0.36522(17) 0.0662(15) Uani 1 1 d . . .
C22 C -0.5863(5) 0.4499(3) 0.36166(17) 0.0699(16) Uani 1 1 d . . .
H22 H -0.6474 0.4276 0.3799 0.084 Uiso 1 1 calc R . .
C23 C -0.4934(5) 0.4250(2) 0.33125(16) 0.0572(14) Uani 1 1 d . . .
C24 C 0.1328(8) 0.2751(3) 0.0976(2) 0.088(2) Uani 1 1 d . . .
C25 C 0.3406(13) 0.2356(4) 0.1066(4) 0.232(7) Uani 1 1 d . . .
H25A H 0.3091 0.2301 0.1400 0.278 Uiso 1 1 calc R . .
H25B H 0.3855 0.2728 0.1053 0.278 Uiso 1 1 calc R . .
C26 C 0.4393(12) 0.1945(4) 0.0966(5) 0.238(6) Uani 1 1 d . . .
H26A H 0.3924 0.1613 0.0833 0.357 Uiso 1 1 calc R . .
H26B H 0.4906 0.1845 0.1264 0.357 Uiso 1 1 calc R . .
H26C H 0.5040 0.2091 0.0730 0.357 Uiso 1 1 calc R . .
C28 C -0.1693(12) 0.2064(4) 0.1004(4) 0.197(5) Uani 1 1 d . . .
H28A H -0.1955 0.2382 0.1206 0.295 Uiso 1 1 calc R . .
H28B H -0.2037 0.1717 0.1145 0.295 Uiso 1 1 calc R . .
H28C H -0.2099 0.2112 0.0678 0.295 Uiso 1 1 calc R . .
C27 C -0.0364(12) 0.2042(5) 0.0983(5) 0.214(6) Uani 1 1 d . . .
H27A H -0.0080 0.1714 0.0791 0.257 Uiso 1 1 calc R . .
H27B H 0.0066 0.2013 0.1311 0.257 Uiso 1 1 calc R . .
O111 O 0.188(3) 0.2264(9) 0.2544(5) 0.631(18) Uani 1 1 d . . .
O222 O -0.294(3) 0.1770(7) 0.2438(5) 0.74(3) 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
B1 F2 1.361(6) . ?
B1 F1 1.388(6) . ?
B1 N2 1.553(7) . ?
B1 N1 1.559(6) . ?
O1 C24 1.424(7) . ?
O1 C27 1.499(11) . ?
O2 C25 1.350(8) . ?
O2 C24 1.463(7) . ?
O3 N5 1.204(5) . ?
O4 N5 1.208(5) . ?
O5 N6 1.226(6) . ?
O6 N6 1.239(6) . ?
N1 C1 1.348(5) . ?
N1 C4 1.402(6) . ?
N2 C16 1.357(5) . ?
N2 C13 1.398(5) . ?
N3 C17 1.286(5) . ?
N3 N4 1.373(5) . ?
N4 C18 1.345(5) . ?
N4 H4 0.8800 . ?
N5 C23 1.446(6) . ?
N6 C21 1.471(6) . ?
C1 C2 1.404(6) . ?
C1 C24 1.512(7) . ?
C2 C3 1.360(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C13 1.402(6) . ?
C5 C6 1.469(6) . ?
C6 C12 1.378(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C11 1.377(6) . ?
C9 C10 1.504(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.412(6) . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.435(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(6) . ?
C18 C23 1.403(6) . ?
C19 C20 1.375(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(6) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C25 C26 1.401(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C27 1.285(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O111 O222 1.56(3) 2 ?
O222 O111 1.56(3) 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
F2 B1 F1 109.9(5) . . ?
F2 B1 N2 110.1(5) . . ?
F1 B1 N2 108.9(4) . . ?
F2 B1 N1 110.8(4) . . ?
F1 B1 N1 110.4(4) . . ?
N2 B1 N1 106.8(4) . . ?
C24 O1 C27 107.2(6) . . ?
C25 O2 C24 104.3(7) . . ?
C1 N1 C4 107.8(4) . . ?
C1 N1 B1 127.2(4) . . ?
C4 N1 B1 124.5(4) . . ?
C16 N2 C13 107.9(4) . . ?
C16 N2 B1 127.1(4) . . ?
C13 N2 B1 125.0(4) . . ?
C17 N3 N4 114.7(4) . . ?
C18 N4 N3 119.7(4) . . ?
C18 N4 H4 120.1 . . ?
N3 N4 H4 120.1 . . ?
O3 N5 O4 120.9(6) . . ?
O3 N5 C23 120.2(5) . . ?
O4 N5 C23 118.8(5) . . ?
O5 N6 O6 124.6(5) . . ?
O5 N6 C21 117.4(6) . . ?
O6 N6 C21 118.0(6) . . ?
N1 C1 C2 109.0(5) . . ?
N1 C1 C24 120.7(4) . . ?
C2 C1 C24 130.1(5) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 130.7(5) . . ?
C5 C4 N1 121.8(4) . . ?
C3 C4 N1 107.4(4) . . ?
C4 C5 C13 120.0(4) . . ?
C4 C5 C6 120.5(4) . . ?
C13 C5 C6 119.6(4) . . ?
C12 C6 C7 118.7(5) . . ?
C12 C6 C5 120.5(5) . . ?
C7 C6 C5 120.8(5) . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C11 117.3(5) . . ?
C8 C9 C10 121.3(6) . . ?
C11 C9 C10 121.4(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 121.9(5) . . ?
C9 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C6 C12 C11 120.0(5) . . ?
C6 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2 C13 C5 121.4(4) . . ?
N2 C13 C14 107.0(4) . . ?
C5 C13 C14 131.6(5) . . ?
C15 C14 C13 108.3(5) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
C14 C15 C16 107.2(4) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 H15 126.4 . . ?
N2 C16 C15 109.6(4) . . ?
N2 C16 C17 122.6(5) . . ?
C15 C16 C17 127.7(5) . . ?
N3 C17 C16 118.4(5) . . ?
N3 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N4 C18 C19 120.5(5) . . ?
N4 C18 C23 122.8(5) . . ?
C19 C18 C23 116.7(4) . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 N6 119.0(5) . . ?
C20 C21 N6 119.9(6) . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C18 121.6(5) . . ?
C22 C23 N5 117.1(5) . . ?
C18 C23 N5 121.2(5) . . ?
O1 C24 O2 99.6(5) . . ?
O1 C24 C1 103.0(5) . . ?
O2 C24 C1 107.0(5) . . ?
O2 C25 C26 114.1(10) . . ?
O2 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
O2 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 C27 O1 106.0(11) . . ?
C28 C27 H27A 110.5 . . ?
O1 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
O1 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 B1 N1 C1 -57.3(7) . . . . ?
F1 B1 N1 C1 64.6(7) . . . . ?
N2 B1 N1 C1 -177.2(4) . . . . ?
F2 B1 N1 C4 113.3(5) . . . . ?
F1 B1 N1 C4 -124.8(5) . . . . ?
N2 B1 N1 C4 -6.6(7) . . . . ?
F2 B1 N2 C16 60.7(7) . . . . ?
F1 B1 N2 C16 -59.7(7) . . . . ?
N1 B1 N2 C16 -178.9(4) . . . . ?
F2 B1 N2 C13 -119.3(5) . . . . ?
F1 B1 N2 C13 120.3(5) . . . . ?
N1 B1 N2 C13 1.1(7) . . . . ?
C17 N3 N4 C18 -179.0(4) . . . . ?
C4 N1 C1 C2 -0.6(5) . . . . ?
B1 N1 C1 C2 171.3(5) . . . . ?
C4 N1 C1 C24 175.9(5) . . . . ?
B1 N1 C1 C24 -12.2(8) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C24 C1 C2 C3 -176.0(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -179.1(5) . . . . ?
C2 C3 C4 N1 -0.9(6) . . . . ?
C1 N1 C4 C5 179.3(4) . . . . ?
B1 N1 C4 C5 7.1(7) . . . . ?
C1 N1 C4 C3 0.9(5) . . . . ?
B1 N1 C4 C3 -171.3(5) . . . . ?
C3 C4 C5 C13 176.8(5) . . . . ?
N1 C4 C5 C13 -1.2(7) . . . . ?
C3 C4 C5 C6 -2.5(8) . . . . ?
N1 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 C12 124.4(5) . . . . ?
C13 C5 C6 C12 -54.8(6) . . . . ?
C4 C5 C6 C7 -54.7(6) . . . . ?
C13 C5 C6 C7 126.0(5) . . . . ?
C12 C6 C7 C8 1.9(7) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C6 C7 C8 C9 -2.3(8) . . . . ?
C7 C8 C9 C11 0.5(8) . . . . ?
C7 C8 C9 C10 -179.4(5) . . . . ?
C8 C9 C11 C12 1.6(8) . . . . ?
C10 C9 C11 C12 -178.5(5) . . . . ?
C7 C6 C12 C11 0.1(7) . . . . ?
C5 C6 C12 C11 -179.1(4) . . . . ?
C9 C11 C12 C6 -2.0(8) . . . . ?
C16 N2 C13 C5 -175.9(4) . . . . ?
B1 N2 C13 C5 4.1(7) . . . . ?
C16 N2 C13 C14 2.4(5) . . . . ?
B1 N2 C13 C14 -177.6(5) . . . . ?
C4 C5 C13 N2 -4.3(7) . . . . ?
C6 C5 C13 N2 174.9(4) . . . . ?
C4 C5 C13 C14 177.8(5) . . . . ?
C6 C5 C13 C14 -2.9(8) . . . . ?
N2 C13 C14 C15 -2.0(5) . . . . ?
C5 C13 C14 C15 176.1(5) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 N2 C16 C15 -2.0(5) . . . . ?
B1 N2 C16 C15 178.0(5) . . . . ?
C13 N2 C16 C17 175.7(4) . . . . ?
B1 N2 C16 C17 -4.3(8) . . . . ?
C14 C15 C16 N2 0.8(6) . . . . ?
C14 C15 C16 C17 -176.8(5) . . . . ?
N4 N3 C17 C16 177.9(4) . . . . ?
N2 C16 C17 N3 -169.2(4) . . . . ?
C15 C16 C17 N3 8.1(8) . . . . ?
N3 N4 C18 C19 -4.1(7) . . . . ?
N3 N4 C18 C23 173.0(4) . . . . ?
N4 C18 C19 C20 -179.8(5) . . . . ?
C23 C18 C19 C20 2.9(7) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C19 C20 C21 N6 176.6(5) . . . . ?
O5 N6 C21 C22 -179.0(5) . . . . ?
O6 N6 C21 C22 -1.1(8) . . . . ?
O5 N6 C21 C20 3.0(8) . . . . ?
O6 N6 C21 C20 -179.1(5) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
N6 C21 C22 C23 -176.8(4) . . . . ?
C21 C22 C23 C18 1.2(8) . . . . ?
C21 C22 C23 N5 -177.5(5) . . . . ?
N4 C18 C23 C22 179.7(5) . . . . ?
C19 C18 C23 C22 -3.1(7) . . . . ?
N4 C18 C23 N5 -1.7(7) . . . . ?
C19 C18 C23 N5 175.5(5) . . . . ?
O3 N5 C23 C22 -170.7(6) . . . . ?
O4 N5 C23 C22 9.9(8) . . . . ?
O3 N5 C23 C18 10.6(8) . . . . ?
O4 N5 C23 C18 -168.7(6) . . . . ?
C27 O1 C24 O2 75.6(8) . . . . ?
C27 O1 C24 C1 -174.3(7) . . . . ?
C25 O2 C24 O1 -160.2(6) . . . . ?
C25 O2 C24 C1 92.9(7) . . . . ?
N1 C1 C24 O1 96.7(6) . . . . ?
C2 C1 C24 O1 -87.6(7) . . . . ?
N1 C1 C24 O2 -158.9(5) . . . . ?
C2 C1 C24 O2 16.8(9) . . . . ?
C24 O2 C25 C26 171.8(9) . . . . ?
C24 O1 C27 C28 142.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.050
_database_code_depnum_ccdc_archive 'CCDC 945253'
