# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_BF3_I_0m
_audit_block_doi                 10.5517/cc14433h
_database_code_depnum_ccdc_archive 'CCDC 1046625'

_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 B F2 N2 O'
_chemical_formula_weight         422.23

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0852(4)
_cell_length_b                   12.5966(4)
_cell_length_c                   14.3350(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.6440(10)
_cell_angle_gamma                90
_cell_volume                     1978.94(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.816
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13660
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.697
_diffrn_reflns_theta_max         66.638
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             3482
_reflns_number_gt                3212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.7340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3482
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.80895(6) 0.69708(5) 0.14981(5) 0.03008(18) Uani 1 1 d . . . . .
F2 F 0.82316(6) 0.83486(6) 0.05129(5) 0.03072(18) Uani 1 1 d . . . . .
C9 C 0.88007(11) 1.00293(10) 0.33782(8) 0.0254(3) Uani 1 1 d . . . . .
H9 H 0.8466 1.0561 0.3710 0.031 Uiso 1 1 calc R U . . .
C29 C 0.67710(10) 0.96801(9) 0.24503(8) 0.0215(2) Uani 1 1 d . . . . .
H29 H 0.6436 1.0231 0.2759 0.026 Uiso 1 1 calc R U . . .
C18 C 0.42123(10) 0.91084(10) 0.34538(8) 0.0229(3) Uani 1 1 d . . . . .
H18 H 0.4649 0.8565 0.3219 0.027 Uiso 1 1 calc R U . . .
O4 O 0.55513(7) 0.71304(7) 0.01457(6) 0.0276(2) Uani 1 1 d . . . . .
C11 C 0.31213(11) 0.81290(10) -0.07572(8) 0.0259(3) Uani 1 1 d . . . . .
H11 H 0.3825 0.7931 -0.0993 0.031 Uiso 1 1 calc R U . . .
C15 C 0.21089(11) 0.86909(10) 0.05275(8) 0.0242(3) Uani 1 1 d . . . . .
H15 H 0.2137 0.8874 0.1159 0.029 Uiso 1 1 calc R U . . .
C25 C 0.34955(10) 1.08737(10) 0.13466(8) 0.0240(3) Uani 1 1 d . . . . .
H25 H 0.3627 1.0914 0.0722 0.029 Uiso 1 1 calc R U . . .
C23 C 0.26052(11) 1.16201(10) 0.26259(9) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.2147 1.2148 0.2860 0.033 Uiso 1 1 calc R U . . .
C4 C 0.80610(10) 0.94687(9) 0.26699(8) 0.0214(2) Uani 1 1 d . . . . .
C17 C 0.37977(10) 0.99785(9) 0.28627(8) 0.0204(2) Uani 1 1 d . . . . .
C10 C 0.31916(10) 0.84325(9) 0.01860(8) 0.0209(2) Uani 1 1 d . . . . .
C24 C 0.27798(11) 1.16533(10) 0.17036(9) 0.0281(3) Uani 1 1 d . . . . .
H24 H 0.2425 1.2192 0.1311 0.034 Uiso 1 1 calc R U . . .
C22 C 0.31109(10) 1.07937(10) 0.32309(8) 0.0233(3) Uani 1 1 d . . . . .
C7 C 1.05153(11) 0.90081(11) 0.30802(9) 0.0317(3) Uani 1 1 d . . . . .
H7 H 1.1342 0.8844 0.3209 0.038 Uiso 1 1 calc R U . . .
C8 C 1.00220(11) 0.97962(11) 0.35856(9) 0.0301(3) Uani 1 1 d . . . . .
H8 H 1.0515 1.0163 0.4061 0.036 Uiso 1 1 calc R U . . .
C19 C 0.39812(11) 0.90552(11) 0.43626(8) 0.0277(3) Uani 1 1 d . . . . .
H19 H 0.4245 0.8471 0.4735 0.033 Uiso 1 1 calc R U . . .
C20 C 0.33449(11) 0.98823(11) 0.47357(9) 0.0303(3) Uani 1 1 d . . . . .
H20 H 0.3209 0.9851 0.5360 0.036 Uiso 1 1 calc R U . . .
N2 N 0.64615(8) 0.82765(8) 0.13059(6) 0.0207(2) Uani 1 1 d . . . . .
N1 N 0.85540(8) 0.86946(8) 0.21825(7) 0.0212(2) Uani 1 1 d . . . . .
C12 C 0.20050(12) 0.81222(11) -0.13442(9) 0.0313(3) Uani 1 1 d . . . . .
H12 H 0.1968 0.7928 -0.1974 0.038 Uiso 1 1 calc R U . . .
C13 C 0.09477(11) 0.84021(11) -0.10013(9) 0.0314(3) Uani 1 1 d . . . . .
H13 H 0.0205 0.8405 -0.1401 0.038 Uiso 1 1 calc R U . . .
C14 C 0.09990(11) 0.86775(10) -0.00605(9) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.0288 0.8853 0.0175 0.035 Uiso 1 1 calc R U . . .
C21 C 0.29258(11) 1.07299(11) 0.41884(9) 0.0288(3) Uani 1 1 d . . . . .
H21 H 0.2513 1.1273 0.4446 0.035 Uiso 1 1 calc R U . . .
C28 C 0.60411(10) 0.90992(9) 0.18102(8) 0.0196(2) Uani 1 1 d . . . . .
C26 C 0.47295(10) 0.92326(9) 0.14981(8) 0.0196(2) Uani 1 1 d . . . . .
C16 C 0.40033(10) 1.00535(9) 0.19036(8) 0.0199(2) Uani 1 1 d . . . . .
B4 B 0.78145(12) 0.80300(11) 0.13264(9) 0.0214(3) Uani 1 1 d . . . . .
C6 C 0.97636(11) 0.84766(10) 0.23895(9) 0.0270(3) Uani 1 1 d . . . . .
H6 H 1.0093 0.7948 0.2051 0.032 Uiso 1 1 calc R U . . .
C2 C 0.54904(10) 0.78804(9) 0.06700(8) 0.0208(2) Uani 1 1 d . . . . .
C27 C 0.43869(10) 0.85391(9) 0.07869(8) 0.0200(2) 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
F1 B4 1.3825(15) . ?
F2 B4 1.3773(15) . ?
C9 C8 1.3734(17) . ?
C9 C4 1.3970(17) . ?
C9 H9 0.9300 . ?
C29 C28 1.3450(16) . ?
C29 C4 1.4420(16) . ?
C29 H29 0.9300 . ?
C18 C19 1.3667(17) . ?
C18 C17 1.4191(16) . ?
C18 H18 0.9300 . ?
O4 C2 1.2154(14) . ?
C11 C12 1.3879(17) . ?
C11 C10 1.3960(17) . ?
C11 H11 0.9300 . ?
C15 C14 1.3831(17) . ?
C15 C10 1.4008(16) . ?
C15 H15 0.9300 . ?
C25 C16 1.3736(17) . ?
C25 C24 1.4064(17) . ?
C25 H25 0.9300 . ?
C23 C24 1.3653(18) . ?
C23 C22 1.4156(18) . ?
C23 H23 0.9300 . ?
C4 N1 1.3611(15) . ?
C17 C22 1.4261(16) . ?
C17 C16 1.4301(16) . ?
C10 C27 1.4739(15) . ?
C24 H24 0.9300 . ?
C22 C21 1.4203(17) . ?
C7 C6 1.3693(18) . ?
C7 C8 1.3887(19) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C19 C20 1.4080(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.3645(19) . ?
C20 H20 0.9300 . ?
N2 C28 1.3837(15) . ?
N2 C2 1.3941(15) . ?
N2 B4 1.5276(15) . ?
N1 C6 1.3572(15) . ?
N1 B4 1.6051(16) . ?
C12 C13 1.3831(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.3854(19) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C28 C26 1.4652(15) . ?
C26 C27 1.3530(16) . ?
C26 C16 1.4818(16) . ?
C6 H6 0.9300 . ?
C2 C27 1.5081(16) . ?

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 C9 C4 120.07(12) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C28 C29 C4 121.57(11) . . ?
C28 C29 H29 119.2 . . ?
C4 C29 H29 119.2 . . ?
C19 C18 C17 121.12(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C12 C11 C10 120.25(11) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C14 C15 C10 120.97(11) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C16 C25 C24 121.20(11) . . ?
C16 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C23 C22 121.01(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N1 C4 C9 119.87(10) . . ?
N1 C4 C29 118.80(10) . . ?
C9 C4 C29 121.32(11) . . ?
C18 C17 C22 118.57(10) . . ?
C18 C17 C16 122.75(10) . . ?
C22 C17 C16 118.65(10) . . ?
C11 C10 C15 118.43(11) . . ?
C11 C10 C27 120.35(10) . . ?
C15 C10 C27 121.12(10) . . ?
C23 C24 C25 120.05(11) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C22 C21 122.17(11) . . ?
C23 C22 C17 119.14(11) . . ?
C21 C22 C17 118.66(11) . . ?
C6 C7 C8 118.84(11) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.50(12) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C18 C19 C20 120.15(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.48(11) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C28 N2 C2 108.79(9) . . ?
C28 N2 B4 123.29(9) . . ?
C2 N2 B4 126.81(10) . . ?
C6 N1 C4 119.51(10) . . ?
C6 N1 B4 115.84(10) . . ?
C4 N1 B4 124.59(9) . . ?
C13 C12 C11 120.59(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.79(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.93(12) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C21 C22 120.92(12) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C29 C28 N2 123.27(10) . . ?
C29 C28 C26 127.84(11) . . ?
N2 C28 C26 108.85(10) . . ?
C27 C26 C28 108.02(10) . . ?
C27 C26 C16 129.70(10) . . ?
C28 C26 C16 122.20(10) . . ?
C25 C16 C17 119.86(11) . . ?
C25 C16 C26 119.74(10) . . ?
C17 C16 C26 120.37(10) . . ?
F2 B4 F1 109.81(10) . . ?
F2 B4 N2 112.21(10) . . ?
F1 B4 N2 112.91(10) . . ?
F2 B4 N1 107.31(9) . . ?
F1 B4 N1 107.07(9) . . ?
N2 B4 N1 107.21(9) . . ?
N1 C6 C7 122.21(12) . . ?
N1 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
O4 C2 N2 124.99(11) . . ?
O4 C2 C27 128.14(10) . . ?
N2 C2 C27 106.86(9) . . ?
C26 C27 C10 128.68(11) . . ?
C26 C27 C2 107.36(10) . . ?
C10 C27 C2 123.92(10) . . ?

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
C8 C9 C4 N1 -0.32(18) . . . . ?
C8 C9 C4 C29 178.66(11) . . . . ?
C28 C29 C4 N1 3.16(17) . . . . ?
C28 C29 C4 C9 -175.83(11) . . . . ?
C19 C18 C17 C22 -1.14(16) . . . . ?
C19 C18 C17 C16 -178.90(11) . . . . ?
C12 C11 C10 C15 2.19(18) . . . . ?
C12 C11 C10 C27 -174.14(11) . . . . ?
C14 C15 C10 C11 -1.91(18) . . . . ?
C14 C15 C10 C27 174.40(11) . . . . ?
C22 C23 C24 C25 -1.55(18) . . . . ?
C16 C25 C24 C23 1.74(18) . . . . ?
C24 C23 C22 C21 -178.88(11) . . . . ?
C24 C23 C22 C17 -0.88(18) . . . . ?
C18 C17 C22 C23 -174.77(10) . . . . ?
C16 C17 C22 C23 3.08(16) . . . . ?
C18 C17 C22 C21 3.30(16) . . . . ?
C16 C17 C22 C21 -178.84(10) . . . . ?
C4 C9 C8 C7 0.62(19) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C17 C18 C19 C20 -1.39(18) . . . . ?
C18 C19 C20 C21 1.70(18) . . . . ?
C9 C4 N1 C6 -0.13(17) . . . . ?
C29 C4 N1 C6 -179.13(11) . . . . ?
C9 C4 N1 B4 -177.31(10) . . . . ?
C29 C4 N1 B4 3.69(16) . . . . ?
C10 C11 C12 C13 -0.8(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C10 C15 C14 C13 0.22(19) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C19 C20 C21 C22 0.57(18) . . . . ?
C23 C22 C21 C20 174.95(12) . . . . ?
C17 C22 C21 C20 -3.07(17) . . . . ?
C4 C29 C28 N2 -1.11(18) . . . . ?
C4 C29 C28 C26 -178.46(11) . . . . ?
C2 N2 C28 C29 -176.81(11) . . . . ?
B4 N2 C28 C29 -8.12(17) . . . . ?
C2 N2 C28 C26 0.98(12) . . . . ?
B4 N2 C28 C26 169.67(10) . . . . ?
C29 C28 C26 C27 174.59(11) . . . . ?
N2 C28 C26 C27 -3.07(13) . . . . ?
C29 C28 C26 C16 -2.33(18) . . . . ?
N2 C28 C26 C16 -179.98(10) . . . . ?
C24 C25 C16 C17 0.54(17) . . . . ?
C24 C25 C16 C26 178.64(10) . . . . ?
C18 C17 C16 C25 174.84(11) . . . . ?
C22 C17 C16 C25 -2.92(16) . . . . ?
C18 C17 C16 C26 -3.25(16) . . . . ?
C22 C17 C16 C26 178.99(10) . . . . ?
C27 C26 C16 C25 -62.03(17) . . . . ?
C28 C26 C16 C25 114.15(12) . . . . ?
C27 C26 C16 C17 116.06(13) . . . . ?
C28 C26 C16 C17 -67.76(14) . . . . ?
C28 N2 B4 F2 -104.89(12) . . . . ?
C2 N2 B4 F2 61.70(15) . . . . ?
C28 N2 B4 F1 130.37(11) . . . . ?
C2 N2 B4 F1 -63.05(15) . . . . ?
C28 N2 B4 N1 12.69(14) . . . . ?
C2 N2 B4 N1 179.27(10) . . . . ?
C6 N1 B4 F2 -67.27(13) . . . . ?
C4 N1 B4 F2 110.00(12) . . . . ?
C6 N1 B4 F1 50.57(13) . . . . ?
C4 N1 B4 F1 -132.16(11) . . . . ?
C6 N1 B4 N2 171.99(10) . . . . ?
C4 N1 B4 N2 -10.73(15) . . . . ?
C4 N1 C6 C7 0.28(18) . . . . ?
B4 N1 C6 C7 177.70(12) . . . . ?
C8 C7 C6 N1 0.0(2) . . . . ?
C28 N2 C2 O4 -177.39(11) . . . . ?
B4 N2 C2 O4 14.43(18) . . . . ?
C28 N2 C2 C27 1.24(12) . . . . ?
B4 N2 C2 C27 -166.94(10) . . . . ?
C28 C26 C27 C10 -174.04(11) . . . . ?
C16 C26 C27 C10 2.6(2) . . . . ?
C28 C26 C27 C2 3.71(12) . . . . ?
C16 C26 C27 C2 -179.69(11) . . . . ?
C11 C10 C27 C26 146.13(13) . . . . ?
C15 C10 C27 C26 -30.10(18) . . . . ?
C11 C10 C27 C2 -31.28(17) . . . . ?
C15 C10 C27 C2 152.48(11) . . . . ?
O4 C2 C27 C26 175.40(12) . . . . ?
N2 C2 C27 C26 -3.17(12) . . . . ?
O4 C2 C27 C10 -6.71(19) . . . . ?
N2 C2 C27 C10 174.71(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 F1 0.93 2.46 3.2485(14) 142.8 2_655
C9 H9 F1 0.93 2.46 3.2427(14) 141.6 2_655
C9 H9 F1 0.93 2.46 3.2427(14) 141.6 2_655
C29 H29 F1 0.93 2.46 3.2485(14) 142.8 2_655

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and acetone'
_exptl_crystal_preparation       Luminescent
