# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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.
# 
#  For further information on the CCDC, data deposition and
#  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_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 B Cl2 F2 N3'
_chemical_formula_weight         424.12

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'
F F 0.0171 0.0103 '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

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

_cell_length_a                   6.9723(7)
_cell_length_b                   11.1202(14)
_cell_length_c                   14.3071(16)
_cell_angle_alpha                96.362(4)
_cell_angle_beta                 102.577(3)
_cell_angle_gamma                108.094(2)
_cell_volume                     1009.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7977
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3543
_reflns_number_gt                1700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1033P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2375
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 -0.1605(8) 0.9634(5) 0.7874(4) 0.0424(13) Uani 1 1 d . . .
F1 F -0.1221(4) 0.8549(2) 0.7501(2) 0.0622(9) Uani 1 1 d . . .
F2 F -0.1837(4) 0.9546(3) 0.8808(2) 0.0600(8) Uani 1 1 d . . .
N1 N -0.3599(5) 0.9720(3) 0.7211(3) 0.0406(9) Uani 1 1 d . . .
N2 N 0.0205(6) 1.0858(3) 0.7911(3) 0.0441(10) Uani 1 1 d . . .
N3 N -0.2073(6) 1.6534(4) 0.5690(3) 0.0625(13) Uani 1 1 d . . .
H3A H -0.2196 1.6589 0.5072 0.075 Uiso 1 1 calc R . .
H3B H -0.1920 1.7211 0.6119 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.1506(2) 0.67911(16) 0.96458(12) 0.0887(6) Uani 1 1 d . . .
Cl2 Cl -0.2970(2) 0.60707(16) 0.94515(12) 0.0890(6) Uani 1 1 d . . .
C1 C -0.2122(7) 1.5375(4) 0.5988(4) 0.0482(13) Uani 1 1 d . . .
C2 C -0.2363(7) 1.4291(4) 0.5323(4) 0.0538(14) Uani 1 1 d . . .
H2A H -0.2549 1.4326 0.4650 0.065 Uiso 1 1 calc R . .
C3 C -0.2334(7) 1.3160(4) 0.5639(3) 0.0488(12) Uani 1 1 d . . .
H3C H -0.2464 1.2433 0.5180 0.059 Uiso 1 1 calc R . .
C4 C -0.2117(6) 1.3073(4) 0.6614(3) 0.0372(11) Uani 1 1 d . . .
C5 C -0.1879(6) 1.4143(4) 0.7270(3) 0.0418(11) Uani 1 1 d . . .
H5A H -0.1688 1.4101 0.7942 0.050 Uiso 1 1 calc R . .
C6 C -0.1911(7) 1.5293(4) 0.6971(3) 0.0444(12) Uani 1 1 d . . .
H6A H -0.1790 1.6014 0.7432 0.053 Uiso 1 1 calc R . .
C7 C -0.1951(7) 1.1889(4) 0.6962(3) 0.0404(11) Uani 1 1 d . . .
C8 C 0.0005(6) 1.1924(4) 0.7491(3) 0.0405(11) Uani 1 1 d . . .
C9 C 0.2029(7) 1.2877(4) 0.7715(3) 0.0445(12) Uani 1 1 d . . .
C10 C 0.3409(7) 1.2369(4) 0.8243(3) 0.0448(12) Uani 1 1 d . . .
H10A H 0.4884 1.2777 0.8474 0.054 Uiso 1 1 calc R . .
C11 C 0.2253(7) 1.1152(4) 0.8375(3) 0.0465(12) Uani 1 1 d . . .
C12 C -0.5526(7) 0.8827(4) 0.6996(3) 0.0473(12) Uani 1 1 d . . .
C13 C -0.6946(7) 0.9293(4) 0.6435(3) 0.0483(12) Uani 1 1 d . . .
H13A H -0.8408 0.8842 0.6183 0.058 Uiso 1 1 calc R . .
C14 C -0.5888(7) 1.0514(4) 0.6304(3) 0.0433(12) Uani 1 1 d . . .
C15 C -0.3728(7) 1.0793(4) 0.6796(3) 0.0411(11) Uani 1 1 d . . .
C16 C 0.2694(7) 1.4161(4) 0.7417(4) 0.0529(13) Uani 1 1 d . . .
H16A H 0.4204 1.4596 0.7696 0.079 Uiso 1 1 calc R . .
H16B H 0.1944 1.4690 0.7656 0.079 Uiso 1 1 calc R . .
H16C H 0.2367 1.4036 0.6704 0.079 Uiso 1 1 calc R . .
C17 C 0.3073(8) 1.0289(5) 0.8944(4) 0.0548(13) Uani 1 1 d . . .
H17A H 0.1919 0.9496 0.8909 0.082 Uiso 1 1 calc R . .
H17B H 0.3714 1.0728 0.9626 0.082 Uiso 1 1 calc R . .
H17C H 0.4124 1.0076 0.8669 0.082 Uiso 1 1 calc R . .
C18 C -0.6005(8) 0.7585(4) 0.7343(4) 0.0583(14) Uani 1 1 d . . .
H18A H -0.4706 0.7513 0.7722 0.087 Uiso 1 1 calc R . .
H18B H -0.6659 0.6870 0.6781 0.087 Uiso 1 1 calc R . .
H18C H -0.6966 0.7551 0.7755 0.087 Uiso 1 1 calc R . .
C19 C -0.6866(7) 1.1299(5) 0.5709(4) 0.0545(13) Uani 1 1 d . . .
H19A H -0.8378 1.0839 0.5462 0.082 Uiso 1 1 calc R . .
H19B H -0.6252 1.1444 0.5160 0.082 Uiso 1 1 calc R . .
H19C H -0.6611 1.2131 0.6117 0.082 Uiso 1 1 calc R . .
C20 C -0.0567(8) 0.7264(5) 0.9851(5) 0.0768(18) Uani 1 1 d . . .
H20A H -0.0285 0.7577 1.0560 0.092 Uiso 1 1 calc R . .
H20B H -0.0610 0.7995 0.9520 0.092 Uiso 1 1 calc R . .


_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 F1 1.390(5) . ?
B1 F2 1.390(6) . ?
B1 N2 1.528(6) . ?
B1 N1 1.540(6) . ?
N1 C12 1.345(5) . ?
N1 C15 1.409(5) . ?
N2 C11 1.355(5) . ?
N2 C8 1.417(5) . ?
N3 C1 1.394(5) . ?
Cl1 C20 1.754(6) . ?
Cl2 C20 1.711(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.398(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.373(6) . ?
C4 C7 1.487(5) . ?
C5 C6 1.398(5) . ?
C7 C15 1.395(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.420(6) . ?
C9 C10 1.389(6) . ?
C9 C16 1.498(5) . ?
C10 C11 1.401(6) . ?
C11 C17 1.490(6) . ?
C12 C13 1.400(6) . ?
C12 C18 1.484(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.435(6) . ?
C14 C19 1.494(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
F1 B1 F2 108.5(4) . . ?
F1 B1 N2 110.4(4) . . ?
F2 B1 N2 110.0(4) . . ?
F1 B1 N1 110.2(4) . . ?
F2 B1 N1 110.3(4) . . ?
N2 B1 N1 107.4(3) . . ?
C12 N1 C15 109.0(3) . . ?
C12 N1 B1 125.5(4) . . ?
C15 N1 B1 125.3(4) . . ?
C11 N2 C8 107.6(4) . . ?
C11 N2 B1 127.1(4) . . ?
C8 N2 B1 125.3(4) . . ?
C2 C1 N3 121.1(4) . . ?
C2 C1 C6 118.9(4) . . ?
N3 C1 C6 119.9(4) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 C4 121.0(5) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 C7 120.2(4) . . ?
C3 C4 C7 121.0(4) . . ?
C4 C5 C6 121.5(4) . . ?
C5 C6 C1 119.6(4) . . ?
C15 C7 C8 121.2(4) . . ?
C15 C7 C4 120.5(4) . . ?
C8 C7 C4 118.2(4) . . ?
C7 C8 N2 120.2(4) . . ?
C7 C8 C9 131.9(4) . . ?
N2 C8 C9 107.9(4) . . ?
C10 C9 C8 106.6(4) . . ?
C10 C9 C16 123.9(4) . . ?
C8 C9 C16 129.4(4) . . ?
C9 C10 C11 108.4(4) . . ?
N2 C11 C10 109.5(4) . . ?
N2 C11 C17 123.6(4) . . ?
C10 C11 C17 126.9(4) . . ?
N1 C12 C13 108.6(4) . . ?
N1 C12 C18 124.1(4) . . ?
C13 C12 C18 127.2(4) . . ?
C14 C13 C12 109.3(4) . . ?
C13 C14 C15 105.8(4) . . ?
C13 C14 C19 124.9(4) . . ?
C15 C14 C19 129.2(4) . . ?
C7 C15 N1 120.2(4) . . ?
C7 C15 C14 132.4(4) . . ?
N1 C15 C14 107.2(4) . . ?
Cl2 C20 Cl1 114.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 984559'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 B F2 N3'
_chemical_formula_weight         339.19

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'
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   P21/n

loop_
_symmetry_equiv_pos_as_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                   10.8093(4)
_cell_length_b                   11.5942(4)
_cell_length_c                   14.0953(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6620(10)
_cell_angle_gamma                90.00
_cell_volume                     1708.97(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13119
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2993
_reflns_number_gt                2064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1193P)²+1.5572P] 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     SHELXL
_refine_ls_extinction_coef       0.015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2993
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.186
_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 0.9146(4) 0.6682(3) -0.0480(3) 0.0339(9) Uani 1 1 d . . .
N1 N 0.8753(3) 0.5958(2) -0.1421(2) 0.0341(7) Uani 1 1 d . . .
N2 N 1.0598(3) 0.6741(2) -0.01830(19) 0.0332(7) Uani 1 1 d . . .
N3 N 1.3990(3) 0.4916(3) -0.4314(2) 0.0458(8) Uani 1 1 d . . .
H3A H 1.4071 0.5413 -0.4767 0.055 Uiso 1 1 calc R . .
H3B H 1.4403 0.4255 -0.4253 0.055 Uiso 1 1 calc R . .
F1 F 0.8645(2) 0.62121(19) 0.02514(14) 0.0460(6) Uani 1 1 d . . .
F2 F 0.8651(2) 0.78147(18) -0.06742(15) 0.0475(6) Uani 1 1 d . . .
C1 C 1.3209(3) 0.5177(3) -0.3693(2) 0.0380(8) Uani 1 1 d . . .
C2 C 1.3122(4) 0.4424(3) -0.2942(3) 0.0414(9) Uani 1 1 d . . .
H2A H 1.3576 0.3714 -0.2868 0.050 Uiso 1 1 calc R . .
C3 C 1.2379(4) 0.4699(3) -0.2298(3) 0.0408(9) Uani 1 1 d . . .
H3C H 1.2336 0.4176 -0.1789 0.049 Uiso 1 1 calc R . .
C4 C 1.1703(3) 0.5722(3) -0.2390(2) 0.0334(8) Uani 1 1 d . . .
C5 C 1.1790(3) 0.6474(3) -0.3143(2) 0.0374(8) Uani 1 1 d . . .
H5A H 1.1322 0.7176 -0.3225 0.045 Uiso 1 1 calc R . .
C6 C 1.2548(3) 0.6216(3) -0.3776(3) 0.0382(8) Uani 1 1 d . . .
H6A H 1.2615 0.6754 -0.4269 0.046 Uiso 1 1 calc R . .
C7 C 1.0864(3) 0.5996(3) -0.1735(2) 0.0306(8) Uani 1 1 d . . .
C8 C 1.1377(3) 0.6511(3) -0.0827(2) 0.0315(8) Uani 1 1 d . . .
C9 C 1.2658(3) 0.6840(3) -0.0332(3) 0.0372(8) Uani 1 1 d . . .
C10 C 1.2610(4) 0.7240(3) 0.0584(3) 0.0420(9) Uani 1 1 d . . .
H10A H 1.3317 0.7521 0.1075 0.050 Uiso 1 1 calc R . .
C11 C 1.1342(3) 0.7163(3) 0.0667(2) 0.0378(8) Uani 1 1 d . . .
C12 C 0.7582(3) 0.5521(3) -0.1840(3) 0.0375(8) Uani 1 1 d . . .
C13 C 0.7624(3) 0.4976(3) -0.2724(3) 0.0424(9) Uani 1 1 d . . .
H13A H 0.6927 0.4597 -0.3159 0.051 Uiso 1 1 calc R . .
C14 C 0.8841(3) 0.5083(3) -0.2858(2) 0.0395(8) Uani 1 1 d . . .
C15 C 0.9567(3) 0.5702(3) -0.2028(2) 0.0323(8) Uani 1 1 d . . .
C16 C 1.3842(4) 0.6765(4) -0.0689(3) 0.0501(10) Uani 1 1 d . . .
H16A H 1.4572 0.7051 -0.0180 0.075 Uiso 1 1 calc R . .
H16B H 1.3738 0.7235 -0.1282 0.075 Uiso 1 1 calc R . .
H16C H 1.3993 0.5960 -0.0841 0.075 Uiso 1 1 calc R . .
C17 C 1.0844(4) 0.7495(3) 0.1515(2) 0.0438(9) Uani 1 1 d . . .
H17A H 0.9922 0.7346 0.1361 0.066 Uiso 1 1 calc R . .
H17B H 1.1003 0.8317 0.1654 0.066 Uiso 1 1 calc R . .
H17C H 1.1276 0.7042 0.2090 0.066 Uiso 1 1 calc R . .
C18 C 0.6470(4) 0.5654(4) -0.1420(3) 0.0470(10) Uani 1 1 d . . .
H18A H 0.6729 0.6076 -0.0798 0.071 Uiso 1 1 calc R . .
H18B H 0.6148 0.4890 -0.1302 0.071 Uiso 1 1 calc R . .
H18C H 0.5795 0.6083 -0.1879 0.071 Uiso 1 1 calc R . .
C19 C 0.9253(4) 0.4606(4) -0.3713(3) 0.0514(10) Uani 1 1 d . . .
H19A H 0.8530 0.4212 -0.4155 0.077 Uiso 1 1 calc R . .
H19B H 0.9953 0.4056 -0.3481 0.077 Uiso 1 1 calc R . .
H19C H 0.9546 0.5236 -0.4065 0.077 Uiso 1 1 calc R . .


_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 F1 1.391(4) . ?
B1 F2 1.418(4) . ?
B1 N2 1.520(5) . ?
B1 N1 1.536(5) . ?
N1 C12 1.352(4) . ?
N1 C15 1.406(4) . ?
N2 C11 1.354(4) . ?
N2 C8 1.411(4) . ?
N3 C1 1.395(4) . ?
C1 C6 1.391(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.396(5) . ?
C4 C7 1.484(4) . ?
C5 C6 1.387(5) . ?
C7 C8 1.393(5) . ?
C7 C15 1.399(5) . ?
C8 C9 1.436(5) . ?
C9 C10 1.384(5) . ?
C9 C16 1.492(5) . ?
C10 C11 1.408(5) . ?
C11 C17 1.481(5) . ?
C12 C13 1.408(5) . ?
C12 C18 1.476(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.426(5) . ?
C14 C19 1.493(5) . ?

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
F1 B1 F2 107.9(3) . . ?
F1 B1 N2 112.5(3) . . ?
F2 B1 N2 108.9(3) . . ?
F1 B1 N1 110.5(3) . . ?
F2 B1 N1 109.3(3) . . ?
N2 B1 N1 107.6(3) . . ?
C12 N1 C15 108.4(3) . . ?
C12 N1 B1 127.3(3) . . ?
C15 N1 B1 124.2(3) . . ?
C11 N2 C8 108.7(3) . . ?
C11 N2 B1 126.9(3) . . ?
C8 N2 B1 123.9(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 N3 121.0(3) . . ?
C2 C1 N3 120.6(3) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 120.6(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C1 120.5(3) . . ?
C8 C7 C15 120.8(3) . . ?
C8 C7 C4 119.9(3) . . ?
C15 C7 C4 119.3(3) . . ?
C7 C8 N2 120.5(3) . . ?
C7 C8 C9 132.2(3) . . ?
N2 C8 C9 107.2(3) . . ?
C10 C9 C8 106.5(3) . . ?
C10 C9 C16 124.9(3) . . ?
C8 C9 C16 128.6(3) . . ?
C9 C10 C11 108.9(3) . . ?
N2 C11 C10 108.8(3) . . ?
N2 C11 C17 123.5(3) . . ?
C10 C11 C17 127.7(3) . . ?
N1 C12 C13 108.6(3) . . ?
N1 C12 C18 123.5(3) . . ?
C13 C12 C18 127.9(3) . . ?
C14 C13 C12 109.0(3) . . ?
C13 C14 C15 106.1(3) . . ?
C13 C14 C19 124.5(3) . . ?
C15 C14 C19 129.4(3) . . ?
C7 C15 N1 120.2(3) . . ?
C7 C15 C14 131.8(3) . . ?
N1 C15 C14 107.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 984560'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 B F2 N2'
_chemical_formula_weight         324.17

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'
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   P21/n

loop_
_symmetry_equiv_pos_as_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                   11.9007(5)
_cell_length_b                   7.0792(2)
_cell_length_c                   19.4220(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6390(10)
_cell_angle_gamma                90.00
_cell_volume                     1613.15(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20783
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3167
_reflns_number_gt                2210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1495P)²+0.5101P] 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     SHELXL
_refine_ls_extinction_coef       0.047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3167
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_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 0.75598(19) 0.9006(3) 0.10100(11) 0.0366(6) Uani 1 1 d . . .
N2 N 0.78454(19) 0.6054(3) 0.03668(11) 0.0380(6) Uani 1 1 d . . .
C1 C 1.1796(3) 0.5683(4) 0.31403(16) 0.0466(8) Uani 1 1 d . . .
H1A H 1.2386 0.5494 0.3529 0.056 Uiso 1 1 calc R . .
C2 C 1.1991(3) 0.6788(5) 0.25884(17) 0.0495(8) Uani 1 1 d . . .
H2A H 1.2722 0.7327 0.2589 0.059 Uiso 1 1 calc R . .
C3 C 1.1110(2) 0.7116(4) 0.20266(15) 0.0451(7) Uani 1 1 d . . .
H3A H 1.1245 0.7883 0.1647 0.054 Uiso 1 1 calc R . .
C4 C 1.0042(2) 0.6326(4) 0.20208(14) 0.0370(7) Uani 1 1 d . . .
C5 C 0.9875(2) 0.5159(4) 0.25734(14) 0.0388(7) Uani 1 1 d . . .
H5A H 0.9156 0.4570 0.2568 0.047 Uiso 1 1 calc R . .
C6 C 1.0746(3) 0.4850(4) 0.31301(15) 0.0430(7) Uani 1 1 d . . .
H6A H 1.0620 0.4063 0.3506 0.052 Uiso 1 1 calc R . .
C7 C 0.9080(2) 0.6798(4) 0.14627(13) 0.0359(7) Uani 1 1 d . . .
C8 C 0.8786(2) 0.5617(4) 0.08871(14) 0.0365(7) Uani 1 1 d . . .
C9 C 0.9263(2) 0.3886(4) 0.06859(14) 0.0399(7) Uani 1 1 d . . .
C10 C 0.8602(3) 0.3355(4) 0.00650(15) 0.0461(7) Uani 1 1 d . . .
H10A H 0.8719 0.2257 -0.0195 0.055 Uiso 1 1 calc R . .
C11 C 0.7734(2) 0.4679(4) -0.01246(14) 0.0417(7) Uani 1 1 d . . .
C12 C 0.7144(2) 1.0671(4) 0.11924(14) 0.0389(7) Uani 1 1 d . . .
C13 C 0.7754(2) 1.1222(4) 0.18418(15) 0.0420(7) Uani 1 1 d . . .
H13A H 0.7615 1.2334 0.2089 0.050 Uiso 1 1 calc R . .
C14 C 0.8592(2) 0.9893(4) 0.20686(14) 0.0373(7) Uani 1 1 d . . .
C15 C 0.8470(2) 0.8474(4) 0.15312(14) 0.0367(7) Uani 1 1 d . . .
C16 C 1.0281(3) 0.2830(4) 0.10451(16) 0.0482(8) Uani 1 1 d . . .
H16A H 1.0391 0.1692 0.0777 0.072 Uiso 1 1 calc R . .
H16B H 1.0163 0.2470 0.1515 0.072 Uiso 1 1 calc R . .
H16C H 1.0958 0.3636 0.1079 0.072 Uiso 1 1 calc R . .
C17 C 0.6812(3) 0.4662(5) -0.07371(16) 0.0522(8) Uani 1 1 d . . .
H17A H 0.6334 0.5786 -0.0728 0.078 Uiso 1 1 calc R . .
H17B H 0.6346 0.3525 -0.0724 0.078 Uiso 1 1 calc R . .
H17C H 0.7145 0.4663 -0.1166 0.078 Uiso 1 1 calc R . .
C18 C 0.6171(2) 1.1670(5) 0.07531(16) 0.0477(8) Uani 1 1 d . . .
H18A H 0.5921 1.0945 0.0325 0.072 Uiso 1 1 calc R . .
H18B H 0.6418 1.2930 0.0632 0.072 Uiso 1 1 calc R . .
H18C H 0.5539 1.1788 0.1015 0.072 Uiso 1 1 calc R . .
C19 C 0.9405(3) 1.0018(4) 0.27301(15) 0.0455(8) Uani 1 1 d . . .
H19A H 0.9257 1.1172 0.2979 0.068 Uiso 1 1 calc R . .
H19B H 1.0185 1.0051 0.2630 0.068 Uiso 1 1 calc R . .
H19C H 0.9314 0.8915 0.3021 0.068 Uiso 1 1 calc R . .
B1 B 0.7072(3) 0.7807(5) 0.03697(17) 0.0428(8) Uani 1 1 d . . .
F1 F 0.7070(2) 0.8839(3) -0.02411(9) 0.0666(7) Uani 1 1 d . . .
F2 F 0.59686(15) 0.7251(3) 0.04181(11) 0.0657(7) 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
N1 C12 1.348(4) . ?
N1 C15 1.404(3) . ?
N1 B1 1.537(4) . ?
N2 C11 1.354(4) . ?
N2 C8 1.411(3) . ?
N2 B1 1.545(4) . ?
C1 C6 1.378(4) . ?
C1 C2 1.378(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.394(4) . ?
C4 C7 1.477(4) . ?
C5 C6 1.384(4) . ?
C7 C8 1.393(4) . ?
C7 C15 1.409(4) . ?
C8 C9 1.432(4) . ?
C9 C10 1.377(4) . ?
C9 C16 1.493(4) . ?
C10 C11 1.398(4) . ?
C11 C17 1.477(4) . ?
C12 C13 1.401(4) . ?
C12 C18 1.496(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.438(4) . ?
C14 C19 1.476(4) . ?
B1 F2 1.389(4) . ?
B1 F1 1.393(4) . ?

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
C12 N1 C15 108.5(2) . . ?
C12 N1 B1 126.2(2) . . ?
C15 N1 B1 125.2(2) . . ?
C11 N2 C8 108.6(2) . . ?
C11 N2 B1 126.3(2) . . ?
C8 N2 B1 125.1(2) . . ?
C6 C1 C2 120.1(3) . . ?
C1 C2 C3 119.9(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 120.7(2) . . ?
C5 C4 C7 120.4(2) . . ?
C6 C5 C4 120.7(3) . . ?
C1 C6 C5 120.1(3) . . ?
C8 C7 C15 121.2(2) . . ?
C8 C7 C4 120.8(3) . . ?
C15 C7 C4 118.0(2) . . ?
C7 C8 N2 120.3(2) . . ?
C7 C8 C9 132.5(2) . . ?
N2 C8 C9 107.2(2) . . ?
C10 C9 C8 106.2(2) . . ?
C10 C9 C16 124.9(3) . . ?
C8 C9 C16 128.9(2) . . ?
C9 C10 C11 109.6(3) . . ?
N2 C11 C10 108.4(3) . . ?
N2 C11 C17 123.1(3) . . ?
C10 C11 C17 128.5(3) . . ?
N1 C12 C13 108.8(2) . . ?
N1 C12 C18 123.1(3) . . ?
C13 C12 C18 128.1(3) . . ?
C14 C13 C12 109.4(3) . . ?
C13 C14 C15 105.3(2) . . ?
C13 C14 C19 124.5(3) . . ?
C15 C14 C19 130.2(3) . . ?
N1 C15 C7 120.3(2) . . ?
N1 C15 C14 107.9(2) . . ?
C7 C15 C14 131.7(2) . . ?
F2 B1 F1 109.8(3) . . ?
F2 B1 N1 109.6(2) . . ?
F1 B1 N1 110.3(3) . . ?
F2 B1 N2 110.1(3) . . ?
F1 B1 N2 109.5(2) . . ?
N1 B1 N2 107.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 984561'
