# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_rm069
#TrackingRef 'All.cif.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 B F2 Fe N2'
_chemical_formula_weight         400.01

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'
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'
Fe Fe 0.3463 0.8444 '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'

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                   10.4793(2)
_cell_length_b                   7.70330(10)
_cell_length_c                   21.8524(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.674(2)
_cell_angle_gamma                90.00
_cell_volume                     1733.52(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      3.6180
_cell_measurement_theta_max      31.8370

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_T_max  0.8922
_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         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/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            13355
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3050
_reflns_number_gt                2794
_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 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^)+(0.0282P)^2^+0.8494P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3050
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Fe1 Fe 0.27601(2) 0.12542(4) 0.287595(12) 0.03929(10) Uani 1 1 d . . .
B1 B -0.2912(2) 0.5702(3) 0.47021(11) 0.0444(5) Uani 1 1 d . . .
F1 F -0.39043(12) 0.66581(16) 0.43467(6) 0.0602(3) Uani 1 1 d . . .
F2 F -0.29288(13) 0.59741(17) 0.53244(6) 0.0622(3) Uani 1 1 d . . .
N1 N -0.30795(15) 0.3762(2) 0.45337(7) 0.0411(4) Uani 1 1 d . . .
N2 N -0.15864(15) 0.62455(19) 0.45437(7) 0.0407(4) Uani 1 1 d . . .
C1 C -0.39846(19) 0.2673(3) 0.46708(11) 0.0545(5) Uani 1 1 d . . .
H1 H -0.4619 0.2972 0.4912 0.065 Uiso 1 1 calc R . .
C2 C -0.3866(2) 0.1049(3) 0.44113(11) 0.0559(5) Uani 1 1 d . . .
H2 H -0.4394 0.0062 0.4441 0.067 Uiso 1 1 calc R . .
C3 C -0.28374(19) 0.1143(3) 0.41021(9) 0.0457(5) Uani 1 1 d . . .
H3 H -0.2526 0.0232 0.3876 0.055 Uiso 1 1 calc R . .
C4 C -0.23353(17) 0.2828(2) 0.41816(8) 0.0376(4) Uani 1 1 d . . .
C5 C -0.12034(17) 0.3561(2) 0.40352(8) 0.0371(4) Uani 1 1 d . . .
C6 C -0.08331(17) 0.5250(2) 0.42161(8) 0.0398(4) Uani 1 1 d . . .
C7 C 0.0268(2) 0.6223(3) 0.41509(10) 0.0493(5) Uani 1 1 d . . .
H7 H 0.0946 0.5865 0.3945 0.059 Uiso 1 1 calc R . .
C8 C 0.0178(2) 0.7787(3) 0.44411(10) 0.0562(5) Uani 1 1 d . . .
H8 H 0.0782 0.8717 0.4473 0.067 Uiso 1 1 calc R . .
C9 C -0.0965(2) 0.7754(3) 0.46798(10) 0.0512(5) Uani 1 1 d . . .
H9 H -0.1262 0.8673 0.4907 0.061 Uiso 1 1 calc R . .
C10 C -0.03621(18) 0.2518(3) 0.37422(8) 0.0416(4) Uani 1 1 d . . .
C11 C 0.04093(18) 0.1647(2) 0.35458(9) 0.0396(4) Uani 1 1 d . . .
C12 C 0.13469(17) 0.0545(2) 0.33465(9) 0.0391(4) Uani 1 1 d . . .
C13 C 0.26073(19) 0.0169(3) 0.37019(9) 0.0454(5) Uani 1 1 d . . .
H13 H 0.2969 0.0627 0.4100 0.054 Uiso 1 1 calc R . .
C14 C 0.3216(2) -0.1014(3) 0.33492(11) 0.0549(5) Uani 1 1 d . . .
H14 H 0.4057 -0.1501 0.3474 0.066 Uiso 1 1 calc R . .
C15 C 0.2366(2) -0.1345(3) 0.27841(11) 0.0570(6) Uani 1 1 d . . .
H15 H 0.2541 -0.2085 0.2462 0.068 Uiso 1 1 calc R . .
C16 C 0.12096(19) -0.0396(3) 0.27740(10) 0.0490(5) Uani 1 1 d . . .
H16 H 0.0474 -0.0384 0.2446 0.059 Uiso 1 1 calc R . .
C17 C 0.4446(2) 0.2242(4) 0.26883(15) 0.0811(8) Uani 1 1 d . . .
H17 H 0.5278 0.1717 0.2792 0.097 Uiso 1 1 calc R . .
C18 C 0.3556(3) 0.2006(4) 0.21383(13) 0.0829(8) Uani 1 1 d . . .
H18 H 0.3681 0.1293 0.1799 0.100 Uiso 1 1 calc R . .
C19 C 0.2450(3) 0.2988(4) 0.21661(12) 0.0769(8) Uani 1 1 d . . .
H19 H 0.1690 0.3054 0.1853 0.092 Uiso 1 1 calc R . .
C20 C 0.2659(3) 0.3854(3) 0.27347(15) 0.0725(8) Uani 1 1 d . . .
H20 H 0.2067 0.4622 0.2876 0.087 Uiso 1 1 calc R . .
C21 C 0.3893(3) 0.3398(4) 0.30639(13) 0.0771(8) Uani 1 1 d . . .
H21 H 0.4283 0.3797 0.3466 0.093 Uiso 1 1 calc R . .

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
Fe1 0.03502(16) 0.04659(17) 0.04000(16) -0.00012(11) 0.01666(12) 0.00167(11)
B1 0.0459(12) 0.0444(12) 0.0464(12) -0.0024(10) 0.0177(10) 0.0130(10)
F1 0.0523(7) 0.0574(7) 0.0726(8) 0.0064(6) 0.0162(6) 0.0243(6)
F2 0.0719(8) 0.0720(8) 0.0488(7) -0.0131(6) 0.0271(6) 0.0094(7)
N1 0.0359(8) 0.0448(9) 0.0464(9) -0.0008(7) 0.0177(7) 0.0091(7)
N2 0.0460(9) 0.0370(8) 0.0400(8) -0.0003(6) 0.0107(7) 0.0084(7)
C1 0.0404(11) 0.0596(13) 0.0692(14) 0.0025(11) 0.0254(10) 0.0064(10)
C2 0.0428(11) 0.0515(12) 0.0757(15) 0.0013(11) 0.0169(11) -0.0035(9)
C3 0.0435(11) 0.0434(11) 0.0499(11) -0.0061(9) 0.0075(9) 0.0069(8)
C4 0.0355(9) 0.0418(10) 0.0369(9) -0.0012(8) 0.0105(7) 0.0099(8)
C5 0.0362(9) 0.0441(10) 0.0327(9) 0.0026(7) 0.0107(7) 0.0106(8)
C6 0.0392(10) 0.0433(10) 0.0390(10) 0.0035(8) 0.0126(8) 0.0075(8)
C7 0.0457(11) 0.0561(12) 0.0479(11) 0.0098(9) 0.0131(9) 0.0012(9)
C8 0.0630(14) 0.0490(12) 0.0547(13) 0.0097(10) 0.0058(10) -0.0103(10)
C9 0.0662(14) 0.0374(10) 0.0483(11) 0.0009(9) 0.0060(10) 0.0048(10)
C10 0.0405(10) 0.0482(11) 0.0391(10) 0.0013(8) 0.0150(8) 0.0067(8)
C11 0.0386(10) 0.0432(10) 0.0408(10) 0.0026(8) 0.0174(8) 0.0038(8)
C12 0.0384(9) 0.0390(9) 0.0451(10) 0.0003(8) 0.0210(8) 0.0019(8)
C13 0.0454(10) 0.0492(11) 0.0449(11) 0.0072(9) 0.0170(9) 0.0080(9)
C14 0.0506(12) 0.0496(12) 0.0697(15) 0.0093(10) 0.0245(11) 0.0165(10)
C15 0.0582(13) 0.0471(12) 0.0725(15) -0.0173(10) 0.0297(12) 0.0033(10)
C16 0.0415(10) 0.0507(12) 0.0584(12) -0.0132(10) 0.0187(9) -0.0043(9)
C17 0.0459(13) 0.103(2) 0.102(2) 0.0300(18) 0.0339(15) -0.0076(14)
C18 0.094(2) 0.107(2) 0.0610(16) 0.0105(15) 0.0489(16) -0.0092(18)
C19 0.0747(17) 0.090(2) 0.0628(16) 0.0333(15) 0.0040(13) -0.0151(15)
C20 0.0749(18) 0.0468(13) 0.104(2) 0.0159(13) 0.0372(16) -0.0021(12)
C21 0.0832(19) 0.0769(18) 0.0692(16) 0.0075(14) 0.0086(15) -0.0414(15)

_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
Fe1 C13 2.0221(19) . ?
Fe1 C20 2.026(2) . ?
Fe1 C19 2.027(2) . ?
Fe1 C12 2.0280(17) . ?
Fe1 C21 2.031(2) . ?
Fe1 C18 2.032(2) . ?
Fe1 C17 2.034(2) . ?
Fe1 C14 2.041(2) . ?
Fe1 C16 2.042(2) . ?
Fe1 C15 2.046(2) . ?
B1 F2 1.379(3) . ?
B1 F1 1.388(3) . ?
B1 N1 1.541(3) . ?
B1 N2 1.550(3) . ?
N1 C1 1.341(3) . ?
N1 C4 1.393(2) . ?
N2 C9 1.338(3) . ?
N2 C6 1.390(2) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.429(2) . ?
C6 C7 1.405(3) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.190(2) . ?
C11 C12 1.426(2) . ?
C12 C16 1.430(3) . ?
C12 C13 1.432(3) . ?
C13 C14 1.419(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C21 1.407(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
C13 Fe1 C20 122.27(10) . . ?
C13 Fe1 C19 158.03(11) . . ?
C20 Fe1 C19 40.15(12) . . ?
C13 Fe1 C12 41.42(8) . . ?
C20 Fe1 C12 108.72(9) . . ?
C19 Fe1 C12 122.46(10) . . ?
C13 Fe1 C21 107.19(10) . . ?
C20 Fe1 C21 40.46(11) . . ?
C19 Fe1 C21 67.90(11) . . ?
C12 Fe1 C21 124.80(10) . . ?
C13 Fe1 C18 159.72(11) . . ?
C20 Fe1 C18 67.36(12) . . ?
C19 Fe1 C18 40.21(12) . . ?
C12 Fe1 C18 157.63(11) . . ?
C21 Fe1 C18 67.56(12) . . ?
C13 Fe1 C17 123.36(11) . . ?
C20 Fe1 C17 67.81(12) . . ?
C19 Fe1 C17 67.75(12) . . ?
C12 Fe1 C17 161.11(11) . . ?
C21 Fe1 C17 40.50(12) . . ?
C18 Fe1 C17 39.98(12) . . ?
C13 Fe1 C14 40.87(8) . . ?
C20 Fe1 C14 157.50(12) . . ?
C19 Fe1 C14 160.21(12) . . ?
C12 Fe1 C14 68.71(8) . . ?
C21 Fe1 C14 121.36(11) . . ?
C18 Fe1 C14 123.64(11) . . ?
C17 Fe1 C14 106.97(11) . . ?
C13 Fe1 C16 69.34(9) . . ?
C20 Fe1 C16 125.48(10) . . ?
C19 Fe1 C16 108.36(10) . . ?
C12 Fe1 C16 41.13(8) . . ?
C21 Fe1 C16 162.08(11) . . ?
C18 Fe1 C16 121.74(11) . . ?
C17 Fe1 C16 156.08(12) . . ?
C14 Fe1 C16 68.25(9) . . ?
C13 Fe1 C15 68.61(9) . . ?
C20 Fe1 C15 161.46(12) . . ?
C19 Fe1 C15 124.66(12) . . ?
C12 Fe1 C15 68.47(8) . . ?
C21 Fe1 C15 156.23(12) . . ?
C18 Fe1 C15 107.82(11) . . ?
C17 Fe1 C15 120.89(11) . . ?
C14 Fe1 C15 40.22(9) . . ?
C16 Fe1 C15 40.40(8) . . ?
F2 B1 F1 109.02(16) . . ?
F2 B1 N1 111.14(17) . . ?
F1 B1 N1 109.89(18) . . ?
F2 B1 N2 110.79(18) . . ?
F1 B1 N2 109.96(17) . . ?
N1 B1 N2 106.00(14) . . ?
C1 N1 C4 106.96(16) . . ?
C1 N1 B1 127.39(16) . . ?
C4 N1 B1 125.59(16) . . ?
C9 N2 C6 107.11(17) . . ?
C9 N2 B1 127.15(17) . . ?
C6 N2 B1 125.73(16) . . ?
N1 C1 C2 110.61(17) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 106.89(19) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.37(17) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 108.16(16) . . ?
N1 C4 C5 120.09(17) . . ?
C3 C4 C5 131.25(16) . . ?
C6 C5 C4 120.92(16) . . ?
C6 C5 C10 119.30(17) . . ?
C4 C5 C10 119.58(17) . . ?
N2 C6 C5 120.40(16) . . ?
N2 C6 C7 108.26(17) . . ?
C5 C6 C7 131.29(17) . . ?
C8 C7 C6 107.07(19) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.11(19) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.45(19) . . ?
N2 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
C11 C10 C5 174.4(2) . . ?
C10 C11 C12 176.4(2) . . ?
C11 C12 C16 127.26(18) . . ?
C11 C12 C13 124.96(17) . . ?
C16 C12 C13 107.78(16) . . ?
C11 C12 Fe1 127.14(14) . . ?
C16 C12 Fe1 69.97(10) . . ?
C13 C12 Fe1 69.07(10) . . ?
C14 C13 C12 107.29(18) . . ?
C14 C13 Fe1 70.29(12) . . ?
C12 C13 Fe1 69.51(10) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
Fe1 C13 H13 125.4 . . ?
C15 C14 C13 108.56(19) . . ?
C15 C14 Fe1 70.08(13) . . ?
C13 C14 Fe1 68.84(11) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 126.9 . . ?
C14 C15 C16 108.80(18) . . ?
C14 C15 Fe1 69.69(12) . . ?
C16 C15 Fe1 69.64(12) . . ?
C14 C15 H15 125.6 . . ?
C16 C15 H15 125.6 . . ?
Fe1 C15 H15 126.6 . . ?
C15 C16 C12 107.56(19) . . ?
C15 C16 Fe1 69.96(12) . . ?
C12 C16 Fe1 68.90(11) . . ?
C15 C16 H16 126.2 . . ?
C12 C16 H16 126.2 . . ?
Fe1 C16 H16 126.5 . . ?
C18 C17 C21 107.7(3) . . ?
C18 C17 Fe1 69.94(14) . . ?
C21 C17 Fe1 69.65(13) . . ?
C18 C17 H17 126.1 . . ?
C21 C17 H17 126.1 . . ?
Fe1 C17 H17 125.9 . . ?
C17 C18 C19 108.7(3) . . ?
C17 C18 Fe1 70.08(14) . . ?
C19 C18 Fe1 69.71(13) . . ?
C17 C18 H18 125.6 . . ?
C19 C18 H18 125.6 . . ?
Fe1 C18 H18 126.1 . . ?
C20 C19 C18 107.7(2) . . ?
C20 C19 Fe1 69.87(14) . . ?
C18 C19 Fe1 70.07(15) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe1 C19 H19 125.5 . . ?
C19 C20 C21 108.4(3) . . ?
C19 C20 Fe1 69.98(15) . . ?
C21 C20 Fe1 69.97(15) . . ?
C19 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
Fe1 C20 H20 125.8 . . ?
C20 C21 C17 107.4(3) . . ?
C20 C21 Fe1 69.58(14) . . ?
C17 C21 Fe1 69.85(15) . . ?
C20 C21 H21 126.3 . . ?
C17 C21 H21 126.3 . . ?
Fe1 C21 H21 125.9 . . ?

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 49.3(3) . . . . ?
F1 B1 N1 C1 -71.5(3) . . . . ?
N2 B1 N1 C1 169.76(18) . . . . ?
F2 B1 N1 C4 -133.69(18) . . . . ?
F1 B1 N1 C4 105.6(2) . . . . ?
N2 B1 N1 C4 -13.2(3) . . . . ?
F2 B1 N2 C9 -50.8(3) . . . . ?
F1 B1 N2 C9 69.8(2) . . . . ?
N1 B1 N2 C9 -171.50(17) . . . . ?
F2 B1 N2 C6 130.84(18) . . . . ?
F1 B1 N2 C6 -108.6(2) . . . . ?
N1 B1 N2 C6 10.2(2) . . . . ?
C4 N1 C1 C2 -0.7(2) . . . . ?
B1 N1 C1 C2 176.73(19) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 N1 C4 C3 1.0(2) . . . . ?
B1 N1 C4 C3 -176.54(18) . . . . ?
C1 N1 C4 C5 -171.85(17) . . . . ?
B1 N1 C4 C5 10.6(3) . . . . ?
C2 C3 C4 N1 -0.9(2) . . . . ?
C2 C3 C4 C5 170.9(2) . . . . ?
N1 C4 C5 C6 -2.6(3) . . . . ?
C3 C4 C5 C6 -173.50(19) . . . . ?
N1 C4 C5 C10 172.20(16) . . . . ?
C3 C4 C5 C10 1.3(3) . . . . ?
C9 N2 C6 C5 176.91(17) . . . . ?
B1 N2 C6 C5 -4.5(3) . . . . ?
C9 N2 C6 C7 -0.7(2) . . . . ?
B1 N2 C6 C7 177.89(17) . . . . ?
C4 C5 C6 N2 -0.3(3) . . . . ?
C10 C5 C6 N2 -175.14(17) . . . . ?
C4 C5 C6 C7 176.66(19) . . . . ?
C10 C5 C6 C7 1.9(3) . . . . ?
N2 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C8 -176.9(2) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C6 N2 C9 C8 0.8(2) . . . . ?
B1 N2 C9 C8 -177.77(18) . . . . ?
C7 C8 C9 N2 -0.6(2) . . . . ?
C6 C5 C10 C11 69(2) . . . . ?
C4 C5 C10 C11 -106(2) . . . . ?
C5 C10 C11 C12 39(5) . . . . ?
C10 C11 C12 C16 130(3) . . . . ?
C10 C11 C12 C13 -49(3) . . . . ?
C10 C11 C12 Fe1 -138(3) . . . . ?
C13 Fe1 C12 C11 118.7(2) . . . . ?
C20 Fe1 C12 C11 0.8(2) . . . . ?
C19 Fe1 C12 C11 -41.4(2) . . . . ?
C21 Fe1 C12 C11 42.8(2) . . . . ?
C18 Fe1 C12 C11 -75.1(3) . . . . ?
C17 Fe1 C12 C11 76.8(4) . . . . ?
C14 Fe1 C12 C11 157.0(2) . . . . ?
C16 Fe1 C12 C11 -122.2(2) . . . . ?
C15 Fe1 C12 C11 -159.7(2) . . . . ?
C13 Fe1 C12 C16 -119.17(17) . . . . ?
C20 Fe1 C12 C16 122.93(15) . . . . ?
C19 Fe1 C12 C16 80.73(16) . . . . ?
C21 Fe1 C12 C16 164.95(14) . . . . ?
C18 Fe1 C12 C16 47.1(3) . . . . ?
C17 Fe1 C12 C16 -161.0(3) . . . . ?
C14 Fe1 C12 C16 -80.88(13) . . . . ?
C15 Fe1 C12 C16 -37.54(13) . . . . ?
C20 Fe1 C12 C13 -117.90(14) . . . . ?
C19 Fe1 C12 C13 -160.10(15) . . . . ?
C21 Fe1 C12 C13 -75.88(16) . . . . ?
C18 Fe1 C12 C13 166.2(3) . . . . ?
C17 Fe1 C12 C13 -41.9(4) . . . . ?
C14 Fe1 C12 C13 38.29(12) . . . . ?
C16 Fe1 C12 C13 119.17(17) . . . . ?
C15 Fe1 C12 C13 81.63(13) . . . . ?
C11 C12 C13 C14 178.15(18) . . . . ?
C16 C12 C13 C14 -0.9(2) . . . . ?
Fe1 C12 C13 C14 -60.44(14) . . . . ?
C11 C12 C13 Fe1 -121.42(19) . . . . ?
C16 C12 C13 Fe1 59.49(13) . . . . ?
C20 Fe1 C13 C14 -160.07(15) . . . . ?
C19 Fe1 C13 C14 168.2(3) . . . . ?
C12 Fe1 C13 C14 118.09(18) . . . . ?
C21 Fe1 C13 C14 -118.37(16) . . . . ?
C18 Fe1 C13 C14 -46.8(4) . . . . ?
C17 Fe1 C13 C14 -76.90(18) . . . . ?
C16 Fe1 C13 C14 80.23(14) . . . . ?
C15 Fe1 C13 C14 36.82(13) . . . . ?
C20 Fe1 C13 C12 81.84(15) . . . . ?
C19 Fe1 C13 C12 50.1(3) . . . . ?
C21 Fe1 C13 C12 123.54(14) . . . . ?
C18 Fe1 C13 C12 -164.9(3) . . . . ?
C17 Fe1 C13 C12 165.01(14) . . . . ?
C14 Fe1 C13 C12 -118.09(18) . . . . ?
C16 Fe1 C13 C12 -37.86(11) . . . . ?
C15 Fe1 C13 C12 -81.28(13) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
Fe1 C13 C14 C15 -58.98(15) . . . . ?
C12 C13 C14 Fe1 59.94(13) . . . . ?
C13 Fe1 C14 C15 120.22(18) . . . . ?
C20 Fe1 C14 C15 169.1(2) . . . . ?
C19 Fe1 C14 C15 -46.8(3) . . . . ?
C12 Fe1 C14 C15 81.43(13) . . . . ?
C21 Fe1 C14 C15 -159.89(15) . . . . ?
C18 Fe1 C14 C15 -77.44(17) . . . . ?
C17 Fe1 C14 C15 -118.05(15) . . . . ?
C16 Fe1 C14 C15 37.07(12) . . . . ?
C20 Fe1 C14 C13 48.9(3) . . . . ?
C19 Fe1 C14 C13 -167.0(3) . . . . ?
C12 Fe1 C14 C13 -38.78(12) . . . . ?
C21 Fe1 C14 C13 79.89(17) . . . . ?
C18 Fe1 C14 C13 162.34(15) . . . . ?
C17 Fe1 C14 C13 121.73(16) . . . . ?
C16 Fe1 C14 C13 -83.15(13) . . . . ?
C15 Fe1 C14 C13 -120.22(18) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
Fe1 C14 C15 C16 -58.82(15) . . . . ?
C13 C14 C15 Fe1 58.22(15) . . . . ?
C13 Fe1 C15 C14 -37.39(12) . . . . ?
C20 Fe1 C15 C14 -166.8(3) . . . . ?
C19 Fe1 C15 C14 162.55(14) . . . . ?
C12 Fe1 C15 C14 -82.06(13) . . . . ?
C21 Fe1 C15 C14 46.8(3) . . . . ?
C18 Fe1 C15 C14 121.39(15) . . . . ?
C17 Fe1 C15 C14 79.60(16) . . . . ?
C16 Fe1 C15 C14 -120.25(18) . . . . ?
C13 Fe1 C15 C16 82.86(13) . . . . ?
C20 Fe1 C15 C16 -46.6(4) . . . . ?
C19 Fe1 C15 C16 -77.20(17) . . . . ?
C12 Fe1 C15 C16 38.19(12) . . . . ?
C21 Fe1 C15 C16 167.0(2) . . . . ?
C18 Fe1 C15 C16 -118.36(15) . . . . ?
C17 Fe1 C15 C16 -160.15(15) . . . . ?
C14 Fe1 C15 C16 120.25(18) . . . . ?
C14 C15 C16 C12 0.0(2) . . . . ?
Fe1 C15 C16 C12 -58.85(14) . . . . ?
C14 C15 C16 Fe1 58.85(16) . . . . ?
C11 C12 C16 C15 -178.48(19) . . . . ?
C13 C12 C16 C15 0.6(2) . . . . ?
Fe1 C12 C16 C15 59.51(15) . . . . ?
C11 C12 C16 Fe1 122.0(2) . . . . ?
C13 C12 C16 Fe1 -58.92(13) . . . . ?
C13 Fe1 C16 C15 -80.89(14) . . . . ?
C20 Fe1 C16 C15 163.52(15) . . . . ?
C19 Fe1 C16 C15 122.31(16) . . . . ?
C12 Fe1 C16 C15 -119.01(18) . . . . ?
C21 Fe1 C16 C15 -162.9(3) . . . . ?
C18 Fe1 C16 C15 80.11(18) . . . . ?
C17 Fe1 C16 C15 45.9(3) . . . . ?
C14 Fe1 C16 C15 -36.91(13) . . . . ?
C13 Fe1 C16 C12 38.12(11) . . . . ?
C20 Fe1 C16 C12 -77.47(16) . . . . ?
C19 Fe1 C16 C12 -118.67(14) . . . . ?
C21 Fe1 C16 C12 -43.9(4) . . . . ?
C18 Fe1 C16 C12 -160.87(14) . . . . ?
C17 Fe1 C16 C12 165.0(2) . . . . ?
C14 Fe1 C16 C12 82.10(13) . . . . ?
C15 Fe1 C16 C12 119.01(18) . . . . ?
C13 Fe1 C17 C18 164.29(17) . . . . ?
C20 Fe1 C17 C18 -80.8(2) . . . . ?
C19 Fe1 C17 C18 -37.23(19) . . . . ?
C12 Fe1 C17 C18 -163.8(3) . . . . ?
C21 Fe1 C17 C18 -118.8(3) . . . . ?
C14 Fe1 C17 C18 122.50(19) . . . . ?
C16 Fe1 C17 C18 48.0(4) . . . . ?
C15 Fe1 C17 C18 80.9(2) . . . . ?
C13 Fe1 C17 C21 -76.93(19) . . . . ?
C20 Fe1 C17 C21 38.02(17) . . . . ?
C19 Fe1 C17 C21 81.55(19) . . . . ?
C12 Fe1 C17 C21 -45.0(4) . . . . ?
C18 Fe1 C17 C21 118.8(3) . . . . ?
C14 Fe1 C17 C21 -118.72(17) . . . . ?
C16 Fe1 C17 C21 166.8(2) . . . . ?
C15 Fe1 C17 C21 -160.33(16) . . . . ?
C21 C17 C18 C19 -0.4(3) . . . . ?
Fe1 C17 C18 C19 59.19(19) . . . . ?
C21 C17 C18 Fe1 -59.63(18) . . . . ?
C13 Fe1 C18 C17 -40.7(4) . . . . ?
C20 Fe1 C18 C17 82.0(2) . . . . ?
C19 Fe1 C18 C17 119.9(3) . . . . ?
C12 Fe1 C18 C17 166.3(2) . . . . ?
C21 Fe1 C18 C17 38.01(19) . . . . ?
C14 Fe1 C18 C17 -75.7(2) . . . . ?
C16 Fe1 C18 C17 -159.24(18) . . . . ?
C15 Fe1 C18 C17 -117.12(19) . . . . ?
C13 Fe1 C18 C19 -160.6(3) . . . . ?
C20 Fe1 C18 C19 -37.87(17) . . . . ?
C12 Fe1 C18 C19 46.4(4) . . . . ?
C21 Fe1 C18 C19 -81.8(2) . . . . ?
C17 Fe1 C18 C19 -119.9(3) . . . . ?
C14 Fe1 C18 C19 164.48(17) . . . . ?
C16 Fe1 C18 C19 80.9(2) . . . . ?
C15 Fe1 C18 C19 123.02(18) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
Fe1 C18 C19 C20 60.00(17) . . . . ?
C17 C18 C19 Fe1 -59.42(19) . . . . ?
C13 Fe1 C19 C20 43.5(3) . . . . ?
C12 Fe1 C19 C20 80.55(17) . . . . ?
C21 Fe1 C19 C20 -37.60(16) . . . . ?
C18 Fe1 C19 C20 -118.5(2) . . . . ?
C17 Fe1 C19 C20 -81.50(18) . . . . ?
C14 Fe1 C19 C20 -159.7(3) . . . . ?
C16 Fe1 C19 C20 123.70(15) . . . . ?
C15 Fe1 C19 C20 165.46(15) . . . . ?
C13 Fe1 C19 C18 162.1(2) . . . . ?
C20 Fe1 C19 C18 118.5(2) . . . . ?
C12 Fe1 C19 C18 -160.93(17) . . . . ?
C21 Fe1 C19 C18 80.9(2) . . . . ?
C17 Fe1 C19 C18 37.02(19) . . . . ?
C14 Fe1 C19 C18 -41.1(4) . . . . ?
C16 Fe1 C19 C18 -117.78(18) . . . . ?
C15 Fe1 C19 C18 -76.0(2) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
Fe1 C19 C20 C21 59.63(17) . . . . ?
C18 C19 C20 Fe1 -60.13(18) . . . . ?
C13 Fe1 C20 C19 -162.25(15) . . . . ?
C12 Fe1 C20 C19 -118.51(16) . . . . ?
C21 Fe1 C20 C19 119.4(2) . . . . ?
C18 Fe1 C20 C19 37.93(17) . . . . ?
C17 Fe1 C20 C19 81.33(18) . . . . ?
C14 Fe1 C20 C19 162.1(2) . . . . ?
C16 Fe1 C20 C19 -75.82(18) . . . . ?
C15 Fe1 C20 C19 -40.5(4) . . . . ?
C13 Fe1 C20 C21 78.35(18) . . . . ?
C19 Fe1 C20 C21 -119.4(2) . . . . ?
C12 Fe1 C20 C21 122.10(17) . . . . ?
C18 Fe1 C20 C21 -81.47(19) . . . . ?
C17 Fe1 C20 C21 -38.06(17) . . . . ?
C14 Fe1 C20 C21 42.7(3) . . . . ?
C16 Fe1 C20 C21 164.78(16) . . . . ?
C15 Fe1 C20 C21 -159.9(3) . . . . ?
C19 C20 C21 C17 0.2(3) . . . . ?
Fe1 C20 C21 C17 59.87(17) . . . . ?
C19 C20 C21 Fe1 -59.63(17) . . . . ?
C18 C17 C21 C20 0.1(3) . . . . ?
Fe1 C17 C21 C20 -59.69(17) . . . . ?
C18 C17 C21 Fe1 59.81(19) . . . . ?
C13 Fe1 C21 C20 -119.91(16) . . . . ?
C19 Fe1 C21 C20 37.33(17) . . . . ?
C12 Fe1 C21 C20 -77.72(19) . . . . ?
C18 Fe1 C21 C20 80.94(19) . . . . ?
C17 Fe1 C21 C20 118.5(2) . . . . ?
C14 Fe1 C21 C20 -162.31(15) . . . . ?
C16 Fe1 C21 C20 -44.0(4) . . . . ?
C15 Fe1 C21 C20 164.3(2) . . . . ?
C13 Fe1 C21 C17 121.61(17) . . . . ?
C20 Fe1 C21 C17 -118.5(2) . . . . ?
C19 Fe1 C21 C17 -81.15(19) . . . . ?
C12 Fe1 C21 C17 163.80(16) . . . . ?
C18 Fe1 C21 C17 -37.54(17) . . . . ?
C14 Fe1 C21 C17 79.21(19) . . . . ?
C16 Fe1 C21 C17 -162.5(3) . . . . ?
C15 Fe1 C21 C17 45.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 934137'
#######################################################################
#
#                 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_rm068
#TrackingRef 'All.cif.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 B Cl1.50 F2 Fe N2'
_chemical_formula_weight         565.31

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclini
_symmetry_space_group_name_H-M   'P 2/n'

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

_cell_length_a                   15.2883(5)
_cell_length_b                   7.3885(2)
_cell_length_c                   22.5986(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.043(3)
_cell_angle_gamma                90.00
_cell_volume                     2546.33(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4231
_cell_measurement_theta_min      2.8958
_cell_measurement_theta_max      32.5833

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1150
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_min  0.7811
_exptl_absorpt_correction_T_max  0.8521
_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         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/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            20261
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4480
_reflns_number_gt                3292
_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 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^)+(0.1110P)^2^+5.8974P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4480
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Fe1 Fe 0.47647(5) 0.45694(9) 0.83575(3) 0.0423(3) Uani 1 1 d . . .
B1 B 1.0119(5) 1.9525(8) 1.1432(4) 0.0620(19) Uani 1 1 d . . .
F1 F 1.0234(3) 2.0788(5) 1.1000(3) 0.123(2) Uani 1 1 d . . .
F2 F 1.0513(3) 2.0026(7) 1.1963(3) 0.120(2) Uani 1 1 d . . .
N1 N 0.9125(3) 1.9242(6) 1.1481(2) 0.0508(11) Uani 1 1 d . . .
N2 N 1.0486(3) 1.7710(6) 1.12271(19) 0.0474(10) Uani 1 1 d . . .
C1 C 0.8555(4) 2.0344(8) 1.1728(3) 0.0654(17) Uani 1 1 d . . .
H1 H 0.8708 2.1450 1.1923 0.079 Uiso 1 1 calc R . .
C2 C 0.7712(4) 1.9643(8) 1.1658(3) 0.0621(15) Uani 1 1 d . . .
H2 H 0.7197 2.0161 1.1798 0.074 Uiso 1 1 calc R . .
C3 C 0.7766(4) 1.8048(8) 1.1345(2) 0.0529(13) Uani 1 1 d . . .
H3 H 0.7292 1.7268 1.1225 0.063 Uiso 1 1 calc R . .
C4 C 0.8649(3) 1.7791(7) 1.1239(2) 0.0453(12) Uani 1 1 d . . .
C5 C 0.9079(3) 1.6335(6) 1.0982(2) 0.0432(11) Uani 1 1 d . . .
C6 C 0.9983(4) 1.6289(7) 1.0981(2) 0.0442(12) Uani 1 1 d . . .
C7 C 1.0563(4) 1.4930(8) 1.0806(3) 0.0559(14) Uani 1 1 d . . .
H7 H 1.0404 1.3810 1.0622 0.067 Uiso 1 1 calc R . .
C8 C 1.1397(4) 1.5537(8) 1.0951(3) 0.0656(17) Uani 1 1 d . . .
H8 H 1.1926 1.4911 1.0890 0.079 Uiso 1 1 calc R . .
C9 C 1.1326(4) 1.7244(8) 1.1205(3) 0.0604(15) Uani 1 1 d . . .
H9 H 1.1809 1.7975 1.1343 0.073 Uiso 1 1 calc R . .
C10 C 0.8571(4) 1.4847(7) 1.0736(2) 0.0503(13) Uani 1 1 d . . .
C11 C 0.8173(4) 1.3599(7) 1.0523(2) 0.0507(13) Uani 1 1 d . . .
C12 C 0.7739(4) 1.2057(7) 1.0265(2) 0.0485(12) Uani 1 1 d . . .
C13 C 0.8225(4) 1.0645(7) 1.0048(3) 0.0559(14) Uani 1 1 d . . .
H13 H 0.8847 1.0706 1.0075 0.067 Uiso 1 1 calc R . .
C14 C 0.7801(4) 0.9147(8) 0.9793(3) 0.0567(14) Uani 1 1 d . . .
H14 H 0.8136 0.8196 0.9638 0.068 Uiso 1 1 calc R . .
C15 C 0.6895(4) 0.9025(7) 0.9761(2) 0.0482(13) Uani 1 1 d . . .
C16 C 0.6408(4) 1.0444(8) 0.9977(3) 0.0576(15) Uani 1 1 d . . .
H16 H 0.5786 1.0370 0.9953 0.069 Uiso 1 1 calc R . .
C17 C 0.6819(4) 1.1959(8) 1.0226(3) 0.0557(14) Uani 1 1 d . . .
H17 H 0.6482 1.2925 1.0368 0.067 Uiso 1 1 calc R . .
C18 C 0.6460(4) 0.7430(8) 0.9513(2) 0.0546(14) Uani 1 1 d . . .
C19 C 0.6102(4) 0.6137(8) 0.9311(2) 0.0526(13) Uani 1 1 d . . .
C20 C 0.5680(3) 0.4544(7) 0.9055(2) 0.0459(12) Uani 1 1 d . . .
C21 C 0.5970(4) 0.3528(8) 0.8577(3) 0.0573(14) Uani 1 1 d . . .
H21 H 0.6482 0.3758 0.8374 0.069 Uiso 1 1 calc R . .
C22 C 0.5364(4) 0.2108(7) 0.8453(3) 0.0635(16) Uani 1 1 d . . .
H22 H 0.5400 0.1216 0.8153 0.076 Uiso 1 1 calc R . .
C23 C 0.4700(4) 0.2239(7) 0.8848(3) 0.0585(15) Uani 1 1 d . . .
H23 H 0.4213 0.1447 0.8862 0.070 Uiso 1 1 calc R . .
C24 C 0.4878(4) 0.3750(7) 0.9222(2) 0.0510(13) Uani 1 1 d . . .
H24 H 0.4530 0.4162 0.9526 0.061 Uiso 1 1 calc R . .
C25 C 0.4259(5) 0.7100(9) 0.8234(4) 0.078(2) Uani 1 1 d . . .
H25 H 0.4284 0.8041 0.8521 0.094 Uiso 1 1 calc R . .
C26 C 0.4875(5) 0.6766(12) 0.7841(4) 0.094(3) Uani 1 1 d . . .
H26 H 0.5401 0.7431 0.7806 0.113 Uiso 1 1 calc R . .
C27 C 0.4593(8) 0.5244(16) 0.7492(3) 0.109(3) Uani 1 1 d . . .
H27 H 0.4888 0.4699 0.7181 0.131 Uiso 1 1 calc R . .
C28 C 0.3780(6) 0.4708(11) 0.7704(4) 0.094(3) Uani 1 1 d . . .
H28 H 0.3427 0.3720 0.7562 0.113 Uiso 1 1 calc R . .
C29 C 0.3596(5) 0.5863(10) 0.8147(4) 0.080(2) Uani 1 1 d . . .
H29 H 0.3086 0.5817 0.8364 0.095 Uiso 1 1 calc R . .
C111 C 0.7775(11) 0.762(3) 0.7792(10) 0.264(12) Uani 1 1 d . . .
Cl1 Cl 0.7167(2) 0.8854(7) 0.81065(16) 0.1747(17) Uani 1 1 d . . .
Cl2 Cl 0.7500 0.5679(10) 0.7500 0.211(3) Uani 1 2 d S . .

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
Fe1 0.0453(5) 0.0391(4) 0.0415(4) -0.0041(3) -0.0036(3) -0.0053(3)
B1 0.051(4) 0.036(3) 0.099(5) -0.016(3) 0.003(4) -0.006(3)
F1 0.090(3) 0.046(2) 0.242(7) 0.034(3) 0.066(4) 0.000(2)
F2 0.058(2) 0.142(4) 0.156(5) -0.107(4) -0.021(3) 0.004(3)
N1 0.050(3) 0.040(2) 0.061(3) -0.011(2) -0.003(2) -0.001(2)
N2 0.047(2) 0.037(2) 0.057(3) -0.0067(19) 0.002(2) -0.0069(19)
C1 0.067(4) 0.048(3) 0.080(4) -0.019(3) -0.004(3) 0.007(3)
C2 0.055(4) 0.064(4) 0.067(4) -0.003(3) 0.000(3) 0.008(3)
C3 0.045(3) 0.053(3) 0.059(3) 0.003(3) -0.001(3) -0.001(2)
C4 0.050(3) 0.039(3) 0.047(3) -0.004(2) -0.002(2) -0.003(2)
C5 0.053(3) 0.036(2) 0.040(2) -0.001(2) -0.002(2) -0.010(2)
C6 0.052(3) 0.037(3) 0.043(3) 0.001(2) 0.001(2) -0.006(2)
C7 0.067(4) 0.040(3) 0.061(3) -0.006(2) 0.009(3) 0.000(3)
C8 0.056(4) 0.052(3) 0.090(5) -0.005(3) 0.010(3) 0.006(3)
C9 0.051(3) 0.051(3) 0.079(4) -0.007(3) -0.001(3) -0.004(3)
C10 0.056(3) 0.046(3) 0.049(3) -0.005(2) 0.002(3) -0.010(3)
C11 0.057(3) 0.042(3) 0.053(3) -0.006(2) 0.002(3) -0.011(3)
C12 0.053(3) 0.043(3) 0.048(3) -0.006(2) -0.001(2) -0.012(2)
C13 0.045(3) 0.055(3) 0.067(4) -0.013(3) 0.001(3) -0.009(3)
C14 0.054(3) 0.048(3) 0.068(4) -0.013(3) 0.005(3) -0.009(3)
C15 0.059(3) 0.043(3) 0.040(3) -0.002(2) -0.012(2) -0.011(2)
C16 0.042(3) 0.059(3) 0.069(4) -0.002(3) -0.011(3) -0.007(3)
C17 0.055(3) 0.048(3) 0.064(3) -0.009(3) 0.001(3) -0.004(3)
C18 0.058(3) 0.056(3) 0.047(3) -0.003(2) -0.010(3) -0.019(3)
C19 0.055(3) 0.049(3) 0.051(3) 0.001(2) -0.010(3) -0.013(3)
C20 0.046(3) 0.043(3) 0.047(3) -0.001(2) -0.008(2) -0.006(2)
C21 0.045(3) 0.057(3) 0.069(4) -0.011(3) -0.001(3) 0.004(3)
C22 0.065(4) 0.039(3) 0.084(4) -0.016(3) -0.011(3) 0.005(3)
C23 0.061(4) 0.037(3) 0.074(4) 0.005(3) -0.015(3) -0.010(3)
C24 0.056(3) 0.048(3) 0.048(3) 0.006(2) -0.006(2) -0.008(3)
C25 0.091(5) 0.048(3) 0.091(5) 0.009(3) -0.022(4) 0.009(4)
C26 0.073(5) 0.101(6) 0.107(6) 0.061(5) -0.008(5) -0.018(5)
C27 0.134(9) 0.153(9) 0.040(4) 0.012(5) 0.005(4) 0.050(7)
C28 0.098(6) 0.083(5) 0.093(6) 0.001(5) -0.049(5) -0.008(5)
C29 0.063(4) 0.080(5) 0.094(5) 0.026(4) 0.000(4) 0.010(4)
C111 0.122(13) 0.31(2) 0.35(3) -0.18(2) -0.039(13) 0.016(14)
Cl1 0.105(2) 0.271(5) 0.151(3) -0.100(3) 0.0285(19) -0.031(2)
Cl2 0.252(8) 0.184(6) 0.209(7) 0.000 0.102(6) 0.000

_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
Fe1 C26 2.013(7) . ?
Fe1 C27 2.017(7) . ?
Fe1 C21 2.026(6) . ?
Fe1 C20 2.032(5) . ?
Fe1 C28 2.035(7) . ?
Fe1 C25 2.036(6) . ?
Fe1 C24 2.040(5) . ?
Fe1 C22 2.041(6) . ?
Fe1 C29 2.052(7) . ?
Fe1 C23 2.054(6) . ?
B1 F2 1.356(9) . ?
B1 F1 1.370(10) . ?
B1 N2 1.538(8) . ?
B1 N1 1.546(8) . ?
N1 C1 1.342(8) . ?
N1 C4 1.386(6) . ?
N2 C9 1.333(7) . ?
N2 C6 1.394(6) . ?
C1 C2 1.388(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(7) . ?
C5 C6 1.383(8) . ?
C5 C10 1.435(7) . ?
C6 C7 1.415(8) . ?
C7 C8 1.369(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.186(7) . ?
C11 C12 1.423(7) . ?
C12 C13 1.389(8) . ?
C12 C17 1.406(8) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(8) . ?
C15 C18 1.447(7) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.176(7) . ?
C19 C20 1.445(7) . ?
C20 C21 1.412(8) . ?
C20 C24 1.434(8) . ?
C21 C22 1.415(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.362(11) . ?
C25 C29 1.368(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C111 Cl1 1.514(19) . ?
C111 C111 1.52(4) 2_656 ?
C111 Cl2 1.623(18) . ?
C111 Cl1 2.23(3) 2_656 ?
Cl1 C111 2.23(3) 2_656 ?
Cl2 C111 1.623(18) 2_656 ?

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
C26 Fe1 C27 41.4(4) . . ?
C26 Fe1 C21 109.6(3) . . ?
C27 Fe1 C21 112.6(4) . . ?
C26 Fe1 C20 112.1(3) . . ?
C27 Fe1 C20 142.1(4) . . ?
C21 Fe1 C20 40.7(2) . . ?
C26 Fe1 C28 68.1(3) . . ?
C27 Fe1 C28 41.0(4) . . ?
C21 Fe1 C28 144.1(4) . . ?
C20 Fe1 C28 175.1(3) . . ?
C26 Fe1 C25 39.3(3) . . ?
C27 Fe1 C25 67.5(4) . . ?
C21 Fe1 C25 135.5(3) . . ?
C20 Fe1 C25 110.5(3) . . ?
C28 Fe1 C25 66.4(3) . . ?
C26 Fe1 C24 142.1(3) . . ?
C27 Fe1 C24 176.1(4) . . ?
C21 Fe1 C24 68.8(2) . . ?
C20 Fe1 C24 41.2(2) . . ?
C28 Fe1 C24 135.8(4) . . ?
C25 Fe1 C24 114.2(3) . . ?
C26 Fe1 C22 136.4(4) . . ?
C27 Fe1 C22 110.4(4) . . ?
C21 Fe1 C22 40.7(2) . . ?
C20 Fe1 C22 68.3(2) . . ?
C28 Fe1 C22 115.1(3) . . ?
C25 Fe1 C22 175.3(3) . . ?
C24 Fe1 C22 68.1(3) . . ?
C26 Fe1 C29 66.3(3) . . ?
C27 Fe1 C29 67.0(4) . . ?
C21 Fe1 C29 174.6(3) . . ?
C20 Fe1 C29 136.4(3) . . ?
C28 Fe1 C29 38.9(3) . . ?
C25 Fe1 C29 39.1(3) . . ?
C24 Fe1 C29 111.9(3) . . ?
C22 Fe1 C29 144.7(3) . . ?
C26 Fe1 C23 176.3(4) . . ?
C27 Fe1 C23 136.2(4) . . ?
C21 Fe1 C23 68.1(3) . . ?
C20 Fe1 C23 68.3(2) . . ?
C28 Fe1 C23 111.9(3) . . ?
C25 Fe1 C23 144.3(3) . . ?
C24 Fe1 C23 40.4(2) . . ?
C22 Fe1 C23 40.0(3) . . ?
C29 Fe1 C23 116.2(3) . . ?
F2 B1 F1 111.9(6) . . ?
F2 B1 N2 110.8(6) . . ?
F1 B1 N2 108.2(6) . . ?
F2 B1 N1 110.5(6) . . ?
F1 B1 N1 108.7(6) . . ?
N2 B1 N1 106.6(4) . . ?
C1 N1 C4 107.2(5) . . ?
C1 N1 B1 128.2(5) . . ?
C4 N1 B1 124.5(5) . . ?
C9 N2 C6 107.2(4) . . ?
C9 N2 B1 127.6(5) . . ?
C6 N2 B1 125.0(5) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.2(5) . . ?
N1 C4 C5 120.5(5) . . ?
C3 C4 C5 131.1(5) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 C10 119.6(5) . . ?
C4 C5 C10 119.4(5) . . ?
C5 C6 N2 120.3(5) . . ?
C5 C6 C7 131.6(5) . . ?
N2 C6 C7 107.9(5) . . ?
C8 C7 C6 106.9(5) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.7(5) . . ?
N2 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
C11 C10 C5 177.9(6) . . ?
C10 C11 C12 177.0(6) . . ?
C13 C12 C17 119.8(5) . . ?
C13 C12 C11 120.0(5) . . ?
C17 C12 C11 120.2(5) . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 C18 120.3(5) . . ?
C16 C15 C18 120.4(5) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
C19 C18 C15 179.7(8) . . ?
C18 C19 C20 178.7(7) . . ?
C21 C20 C24 107.7(5) . . ?
C21 C20 C19 125.8(5) . . ?
C24 C20 C19 126.5(5) . . ?
C21 C20 Fe1 69.4(3) . . ?
C24 C20 Fe1 69.7(3) . . ?
C19 C20 Fe1 124.6(4) . . ?
C20 C21 C22 108.0(5) . . ?
C20 C21 Fe1 69.9(3) . . ?
C22 C21 Fe1 70.2(3) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 125.5 . . ?
C23 C22 C21 108.4(5) . . ?
C23 C22 Fe1 70.5(3) . . ?
C21 C22 Fe1 69.1(3) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 126.2 . . ?
C22 C23 C24 108.6(5) . . ?
C22 C23 Fe1 69.5(3) . . ?
C24 C23 Fe1 69.3(3) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
Fe1 C23 H23 127.1 . . ?
C23 C24 C20 107.3(5) . . ?
C23 C24 Fe1 70.3(3) . . ?
C20 C24 Fe1 69.1(3) . . ?
C23 C24 H24 126.4 . . ?
C20 C24 H24 126.4 . . ?
Fe1 C24 H24 125.8 . . ?
C26 C25 C29 109.0(7) . . ?
C26 C25 Fe1 69.5(4) . . ?
C29 C25 Fe1 71.1(4) . . ?
C26 C25 H25 125.5 . . ?
C29 C25 H25 125.5 . . ?
Fe1 C25 H25 125.5 . . ?
C25 C26 C27 107.9(7) . . ?
C25 C26 Fe1 71.2(4) . . ?
C27 C26 Fe1 69.5(4) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe1 C26 H26 124.8 . . ?
C28 C27 C26 105.7(8) . . ?
C28 C27 Fe1 70.2(4) . . ?
C26 C27 Fe1 69.2(4) . . ?
C28 C27 H27 127.1 . . ?
C26 C27 H27 127.1 . . ?
Fe1 C27 H27 125.2 . . ?
C29 C28 C27 107.8(8) . . ?
C29 C28 Fe1 71.2(4) . . ?
C27 C28 Fe1 68.8(4) . . ?
C29 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
Fe1 C28 H28 125.4 . . ?
C28 C29 C25 109.6(8) . . ?
C28 C29 Fe1 69.9(4) . . ?
C25 C29 Fe1 69.8(4) . . ?
C28 C29 H29 125.2 . . ?
C25 C29 H29 125.2 . . ?
Fe1 C29 H29 126.7 . . ?
Cl1 C111 C111 95.0(12) . 2_656 ?
Cl1 C111 Cl2 125.0(13) . . ?
C111 C111 Cl2 62.1(8) 2_656 . ?
Cl1 C111 Cl1 104.2(13) . 2_656 ?
C111 C111 Cl1 42.4(11) 2_656 2_656 ?
Cl2 C111 Cl1 90.9(9) . 2_656 ?
C111 Cl1 C111 42.5(9) . 2_656 ?
C111 Cl2 C111 55.7(16) . 2_656 ?

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 48.4(9) . . . . ?
F1 B1 N1 C1 -74.7(9) . . . . ?
N2 B1 N1 C1 168.9(6) . . . . ?
F2 B1 N1 C4 -135.5(6) . . . . ?
F1 B1 N1 C4 101.4(6) . . . . ?
N2 B1 N1 C4 -15.0(9) . . . . ?
F2 B1 N2 C9 -49.4(9) . . . . ?
F1 B1 N2 C9 73.6(8) . . . . ?
N1 B1 N2 C9 -169.7(6) . . . . ?
F2 B1 N2 C6 136.3(6) . . . . ?
F1 B1 N2 C6 -100.7(6) . . . . ?
N1 B1 N2 C6 16.0(8) . . . . ?
C4 N1 C1 C2 0.5(7) . . . . ?
B1 N1 C1 C2 177.2(6) . . . . ?
N1 C1 C2 C3 -0.9(8) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C1 N1 C4 C3 0.1(6) . . . . ?
B1 N1 C4 C3 -176.7(6) . . . . ?
C1 N1 C4 C5 -175.7(5) . . . . ?
B1 N1 C4 C5 7.4(8) . . . . ?
C2 C3 C4 N1 -0.7(6) . . . . ?
C2 C3 C4 C5 174.6(6) . . . . ?
N1 C4 C5 C6 2.1(8) . . . . ?
C3 C4 C5 C6 -172.7(5) . . . . ?
N1 C4 C5 C10 179.8(5) . . . . ?
C3 C4 C5 C10 5.0(9) . . . . ?
C4 C5 C6 N2 -1.2(8) . . . . ?
C10 C5 C6 N2 -178.9(4) . . . . ?
C4 C5 C6 C7 173.2(5) . . . . ?
C10 C5 C6 C7 -4.5(9) . . . . ?
C9 N2 C6 C5 175.4(5) . . . . ?
B1 N2 C6 C5 -9.3(8) . . . . ?
C9 N2 C6 C7 -0.2(6) . . . . ?
B1 N2 C6 C7 175.1(6) . . . . ?
C5 C6 C7 C8 -174.4(6) . . . . ?
N2 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C6 N2 C9 C8 -0.2(7) . . . . ?
B1 N2 C9 C8 -175.3(6) . . . . ?
C7 C8 C9 N2 0.5(8) . . . . ?
C6 C5 C10 C11 -18(18) . . . . ?
C4 C5 C10 C11 164(18) . . . . ?
C5 C10 C11 C12 24(27) . . . . ?
C10 C11 C12 C13 -5(12) . . . . ?
C10 C11 C12 C17 176(100) . . . . ?
C17 C12 C13 C14 0.1(9) . . . . ?
C11 C12 C13 C14 -179.6(5) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C13 C14 C15 C18 -177.9(5) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C18 C15 C16 C17 178.8(5) . . . . ?
C15 C16 C17 C12 -0.6(9) . . . . ?
C13 C12 C17 C16 0.8(9) . . . . ?
C11 C12 C17 C16 -179.5(5) . . . . ?
C14 C15 C18 C19 177(100) . . . . ?
C16 C15 C18 C19 -2(100) . . . . ?
C15 C18 C19 C20 152(100) . . . . ?
C18 C19 C20 C21 -4(30) . . . . ?
C18 C19 C20 C24 179(100) . . . . ?
C18 C19 C20 Fe1 -92(29) . . . . ?
C26 Fe1 C20 C21 -94.9(5) . . . . ?
C27 Fe1 C20 C21 -57.8(6) . . . . ?
C28 Fe1 C20 C21 174(3) . . . . ?
C25 Fe1 C20 C21 -137.1(4) . . . . ?
C24 Fe1 C20 C21 119.1(5) . . . . ?
C22 Fe1 C20 C21 38.0(4) . . . . ?
C29 Fe1 C20 C21 -173.1(4) . . . . ?
C23 Fe1 C20 C21 81.2(4) . . . . ?
C26 Fe1 C20 C24 146.1(4) . . . . ?
C27 Fe1 C20 C24 -176.9(5) . . . . ?
C21 Fe1 C20 C24 -119.1(5) . . . . ?
C28 Fe1 C20 C24 55(4) . . . . ?
C25 Fe1 C20 C24 103.8(4) . . . . ?
C22 Fe1 C20 C24 -81.1(4) . . . . ?
C29 Fe1 C20 C24 67.8(5) . . . . ?
C23 Fe1 C20 C24 -37.9(3) . . . . ?
C26 Fe1 C20 C19 25.1(6) . . . . ?
C27 Fe1 C20 C19 62.1(8) . . . . ?
C21 Fe1 C20 C19 119.9(6) . . . . ?
C28 Fe1 C20 C19 -66(4) . . . . ?
C25 Fe1 C20 C19 -17.2(6) . . . . ?
C24 Fe1 C20 C19 -121.0(6) . . . . ?
C22 Fe1 C20 C19 157.9(6) . . . . ?
C29 Fe1 C20 C19 -53.2(6) . . . . ?
C23 Fe1 C20 C19 -158.9(6) . . . . ?
C24 C20 C21 C22 -0.8(6) . . . . ?
C19 C20 C21 C22 -178.6(5) . . . . ?
Fe1 C20 C21 C22 -60.1(4) . . . . ?
C24 C20 C21 Fe1 59.4(4) . . . . ?
C19 C20 C21 Fe1 -118.4(5) . . . . ?
C26 Fe1 C21 C20 101.4(5) . . . . ?
C27 Fe1 C21 C20 145.8(5) . . . . ?
C28 Fe1 C21 C20 -179.2(5) . . . . ?
C25 Fe1 C21 C20 65.4(5) . . . . ?
C24 Fe1 C21 C20 -38.1(3) . . . . ?
C22 Fe1 C21 C20 -118.8(5) . . . . ?
C29 Fe1 C21 C20 61(3) . . . . ?
C23 Fe1 C21 C20 -81.7(4) . . . . ?
C26 Fe1 C21 C22 -139.9(5) . . . . ?
C27 Fe1 C21 C22 -95.5(5) . . . . ?
C20 Fe1 C21 C22 118.8(5) . . . . ?
C28 Fe1 C21 C22 -60.4(7) . . . . ?
C25 Fe1 C21 C22 -175.9(5) . . . . ?
C24 Fe1 C21 C22 80.6(4) . . . . ?
C29 Fe1 C21 C22 180(100) . . . . ?
C23 Fe1 C21 C22 37.0(4) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
Fe1 C21 C22 C23 -59.7(4) . . . . ?
C20 C21 C22 Fe1 59.9(4) . . . . ?
C26 Fe1 C22 C23 -178.6(4) . . . . ?
C27 Fe1 C22 C23 -139.0(5) . . . . ?
C21 Fe1 C22 C23 119.6(5) . . . . ?
C20 Fe1 C22 C23 81.6(4) . . . . ?
C28 Fe1 C22 C23 -94.6(5) . . . . ?
C25 Fe1 C22 C23 158(3) . . . . ?
C24 Fe1 C22 C23 37.1(3) . . . . ?
C29 Fe1 C22 C23 -60.3(6) . . . . ?
C26 Fe1 C22 C21 61.7(6) . . . . ?
C27 Fe1 C22 C21 101.3(5) . . . . ?
C20 Fe1 C22 C21 -38.0(4) . . . . ?
C28 Fe1 C22 C21 145.7(5) . . . . ?
C25 Fe1 C22 C21 38(4) . . . . ?
C24 Fe1 C22 C21 -82.6(4) . . . . ?
C29 Fe1 C22 C21 -180.0(5) . . . . ?
C23 Fe1 C22 C21 -119.6(5) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
Fe1 C22 C23 C24 -58.4(4) . . . . ?
C21 C22 C23 Fe1 58.8(4) . . . . ?
C26 Fe1 C23 C22 15(5) . . . . ?
C27 Fe1 C23 C22 62.7(6) . . . . ?
C21 Fe1 C23 C22 -37.7(3) . . . . ?
C20 Fe1 C23 C22 -81.7(4) . . . . ?
C28 Fe1 C23 C22 103.5(5) . . . . ?
C25 Fe1 C23 C22 -176.9(4) . . . . ?
C24 Fe1 C23 C22 -120.3(5) . . . . ?
C29 Fe1 C23 C22 146.0(4) . . . . ?
C26 Fe1 C23 C24 135(4) . . . . ?
C27 Fe1 C23 C24 -177.0(5) . . . . ?
C21 Fe1 C23 C24 82.7(4) . . . . ?
C20 Fe1 C23 C24 38.6(3) . . . . ?
C28 Fe1 C23 C24 -136.1(5) . . . . ?
C25 Fe1 C23 C24 -56.6(6) . . . . ?
C22 Fe1 C23 C24 120.3(5) . . . . ?
C29 Fe1 C23 C24 -93.7(4) . . . . ?
C22 C23 C24 C20 -0.9(6) . . . . ?
Fe1 C23 C24 C20 -59.4(4) . . . . ?
C22 C23 C24 Fe1 58.5(4) . . . . ?
C21 C20 C24 C23 1.0(6) . . . . ?
C19 C20 C24 C23 178.8(5) . . . . ?
Fe1 C20 C24 C23 60.2(4) . . . . ?
C21 C20 C24 Fe1 -59.2(4) . . . . ?
C19 C20 C24 Fe1 118.6(5) . . . . ?
C26 Fe1 C24 C23 -175.7(5) . . . . ?
C27 Fe1 C24 C23 32(5) . . . . ?
C21 Fe1 C24 C23 -80.6(4) . . . . ?
C20 Fe1 C24 C23 -118.3(5) . . . . ?
C28 Fe1 C24 C23 67.4(6) . . . . ?
C25 Fe1 C24 C23 147.7(4) . . . . ?
C22 Fe1 C24 C23 -36.7(4) . . . . ?
C29 Fe1 C24 C23 105.1(4) . . . . ?
C26 Fe1 C24 C20 -57.4(6) . . . . ?
C27 Fe1 C24 C20 151(5) . . . . ?
C21 Fe1 C24 C20 37.7(3) . . . . ?
C28 Fe1 C24 C20 -174.3(4) . . . . ?
C25 Fe1 C24 C20 -93.9(4) . . . . ?
C22 Fe1 C24 C20 81.6(4) . . . . ?
C29 Fe1 C24 C20 -136.5(4) . . . . ?
C23 Fe1 C24 C20 118.3(5) . . . . ?
C27 Fe1 C25 C26 -39.0(5) . . . . ?
C21 Fe1 C25 C26 60.9(6) . . . . ?
C20 Fe1 C25 C26 100.2(5) . . . . ?
C28 Fe1 C25 C26 -83.8(6) . . . . ?
C24 Fe1 C25 C26 144.8(5) . . . . ?
C22 Fe1 C25 C26 26(4) . . . . ?
C29 Fe1 C25 C26 -119.7(7) . . . . ?
C23 Fe1 C25 C26 -178.8(5) . . . . ?
C26 Fe1 C25 C29 119.7(7) . . . . ?
C27 Fe1 C25 C29 80.7(6) . . . . ?
C21 Fe1 C25 C29 -179.4(5) . . . . ?
C20 Fe1 C25 C29 -140.1(5) . . . . ?
C28 Fe1 C25 C29 35.9(5) . . . . ?
C24 Fe1 C25 C29 -95.5(5) . . . . ?
C22 Fe1 C25 C29 146(3) . . . . ?
C23 Fe1 C25 C29 -59.1(7) . . . . ?
C29 C25 C26 C27 -0.2(8) . . . . ?
Fe1 C25 C26 C27 60.1(5) . . . . ?
C29 C25 C26 Fe1 -60.3(5) . . . . ?
C27 Fe1 C26 C25 118.3(7) . . . . ?
C21 Fe1 C26 C25 -139.4(4) . . . . ?
C20 Fe1 C26 C25 -95.8(5) . . . . ?
C28 Fe1 C26 C25 79.0(5) . . . . ?
C24 Fe1 C26 C25 -58.9(7) . . . . ?
C22 Fe1 C26 C25 -177.0(4) . . . . ?
C29 Fe1 C26 C25 36.7(5) . . . . ?
C23 Fe1 C26 C25 169(4) . . . . ?
C21 Fe1 C26 C27 102.3(6) . . . . ?
C20 Fe1 C26 C27 146.0(5) . . . . ?
C28 Fe1 C26 C27 -39.3(5) . . . . ?
C25 Fe1 C26 C27 -118.3(7) . . . . ?
C24 Fe1 C26 C27 -177.2(5) . . . . ?
C22 Fe1 C26 C27 64.7(7) . . . . ?
C29 Fe1 C26 C27 -81.5(6) . . . . ?
C23 Fe1 C26 C27 51(5) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
Fe1 C26 C27 C28 61.0(5) . . . . ?
C25 C26 C27 Fe1 -61.2(5) . . . . ?
C26 Fe1 C27 C28 -116.5(8) . . . . ?
C21 Fe1 C27 C28 149.1(5) . . . . ?
C20 Fe1 C27 C28 -174.2(5) . . . . ?
C25 Fe1 C27 C28 -79.3(6) . . . . ?
C24 Fe1 C27 C28 38(5) . . . . ?
C22 Fe1 C27 C28 105.2(5) . . . . ?
C29 Fe1 C27 C28 -36.8(5) . . . . ?
C23 Fe1 C27 C28 67.7(7) . . . . ?
C21 Fe1 C27 C26 -94.4(5) . . . . ?
C20 Fe1 C27 C26 -57.7(8) . . . . ?
C28 Fe1 C27 C26 116.5(8) . . . . ?
C25 Fe1 C27 C26 37.1(5) . . . . ?
C24 Fe1 C27 C26 154(5) . . . . ?
C22 Fe1 C27 C26 -138.3(5) . . . . ?
C29 Fe1 C27 C26 79.7(6) . . . . ?
C23 Fe1 C27 C26 -175.8(5) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
Fe1 C27 C28 C29 60.9(6) . . . . ?
C26 C27 C28 Fe1 -60.4(5) . . . . ?
C26 Fe1 C28 C29 -78.9(6) . . . . ?
C27 Fe1 C28 C29 -118.5(8) . . . . ?
C21 Fe1 C28 C29 -172.5(5) . . . . ?
C20 Fe1 C28 C29 14(4) . . . . ?
C25 Fe1 C28 C29 -36.2(5) . . . . ?
C24 Fe1 C28 C29 64.9(6) . . . . ?
C22 Fe1 C28 C29 148.7(5) . . . . ?
C23 Fe1 C28 C29 105.1(5) . . . . ?
C26 Fe1 C28 C27 39.6(6) . . . . ?
C21 Fe1 C28 C27 -53.9(8) . . . . ?
C20 Fe1 C28 C27 133(3) . . . . ?
C25 Fe1 C28 C27 82.3(6) . . . . ?
C24 Fe1 C28 C27 -176.6(5) . . . . ?
C22 Fe1 C28 C27 -92.7(6) . . . . ?
C29 Fe1 C28 C27 118.5(8) . . . . ?
C23 Fe1 C28 C27 -136.4(6) . . . . ?
C27 C28 C29 C25 -0.7(9) . . . . ?
Fe1 C28 C29 C25 58.7(5) . . . . ?
C27 C28 C29 Fe1 -59.4(6) . . . . ?
C26 C25 C29 C28 0.6(8) . . . . ?
Fe1 C25 C29 C28 -58.7(5) . . . . ?
C26 C25 C29 Fe1 59.3(5) . . . . ?
C26 Fe1 C29 C28 84.0(6) . . . . ?
C27 Fe1 C29 C28 38.8(6) . . . . ?
C21 Fe1 C29 C28 126(3) . . . . ?
C20 Fe1 C29 C28 -178.3(5) . . . . ?
C25 Fe1 C29 C28 121.0(7) . . . . ?
C24 Fe1 C29 C28 -137.1(5) . . . . ?
C22 Fe1 C29 C28 -54.4(8) . . . . ?
C23 Fe1 C29 C28 -92.9(6) . . . . ?
C26 Fe1 C29 C25 -36.9(5) . . . . ?
C27 Fe1 C29 C25 -82.2(6) . . . . ?
C21 Fe1 C29 C25 5(3) . . . . ?
C20 Fe1 C29 C25 60.7(6) . . . . ?
C28 Fe1 C29 C25 -121.0(7) . . . . ?
C24 Fe1 C29 C25 101.9(5) . . . . ?
C22 Fe1 C29 C25 -175.4(5) . . . . ?
C23 Fe1 C29 C25 146.1(5) . . . . ?
Cl2 C111 Cl1 C111 -59.3(13) . . . 2_656 ?
Cl1 C111 Cl1 C111 42.1(9) 2_656 . . 2_656 ?
Cl1 C111 Cl2 C111 75.6(14) . . . 2_656 ?
Cl1 C111 Cl2 C111 -32.5(12) 2_656 . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 934138'
#######################################################################
#
#                 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_rm065
#TrackingRef 'All.cif.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 B2 F4 N4 O2'
_chemical_formula_weight         472.06

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.7544(3)
_cell_length_b                   11.5491(6)
_cell_length_c                   12.7800(5)
_cell_angle_alpha                89.693(4)
_cell_angle_beta                 72.353(3)
_cell_angle_gamma                78.713(4)
_cell_volume                     1067.79(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6109
_cell_measurement_theta_min      3.6840
_cell_measurement_theta_max      32.0060

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_T_max  0.9757
_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         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/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            7798
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3749
_reflns_number_gt                3408
_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 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^)+(0.0311P)^2^+0.5381P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3749
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 0.6299(3) 0.05700(17) 0.19017(15) 0.0262(4) Uani 1 1 d . . .
B2 B 0.6997(2) 0.44826(16) -0.34354(15) 0.0243(4) Uani 1 1 d . . .
F1 F 0.44376(13) 0.08986(9) 0.25102(8) 0.0339(2) Uani 1 1 d . . .
F2 F 0.73220(14) 0.03862(10) 0.26300(8) 0.0387(3) Uani 1 1 d . . .
F3 F 0.58483(13) 0.37403(9) -0.28807(8) 0.0349(2) Uani 1 1 d . . .
F4 F 0.59187(13) 0.55419(8) -0.35852(8) 0.0335(2) Uani 1 1 d . . .
N1 N 0.66539(18) -0.05444(12) 0.11527(10) 0.0252(3) Uani 1 1 d . . .
N2 N 0.68750(18) 0.15604(12) 0.11348(11) 0.0251(3) Uani 1 1 d . . .
N3 N 0.83130(17) 0.46825(11) -0.27952(10) 0.0226(3) Uani 1 1 d . . .
N4 N 0.82453(17) 0.38859(11) -0.45658(11) 0.0223(3) Uani 1 1 d . . .
O1 O 0.83983(16) 0.01698(10) -0.16401(9) 0.0285(3) Uani 1 1 d . . .
O2 O 1.27098(15) 0.28192(10) -0.41130(9) 0.0274(3) Uani 1 1 d . . .
C1 C 0.6302(2) -0.16203(15) 0.14532(14) 0.0315(4) Uani 1 1 d . . .
H1 H 0.5833 -0.1829 0.2191 0.038 Uiso 1 1 calc R . .
C2 C 0.6723(2) -0.23743(15) 0.05311(14) 0.0322(4) Uani 1 1 d . . .
H2 H 0.6596 -0.3176 0.0524 0.039 Uiso 1 1 calc R . .
C3 C 0.7364(2) -0.17379(14) -0.03781(13) 0.0278(4) Uani 1 1 d . . .
H3 H 0.7759 -0.2021 -0.1127 0.033 Uiso 1 1 calc R . .
C4 C 0.7319(2) -0.06022(14) 0.00140(12) 0.0230(3) Uani 1 1 d . . .
C5 C 0.7794(2) 0.03940(14) -0.05677(12) 0.0228(3) Uani 1 1 d . . .
C6 C 0.7596(2) 0.14882(14) -0.00087(13) 0.0239(3) Uani 1 1 d . . .
C7 C 0.7892(2) 0.26204(15) -0.03370(14) 0.0306(4) Uani 1 1 d . . .
H7 H 0.8382 0.2836 -0.1070 0.037 Uiso 1 1 calc R . .
C8 C 0.7337(2) 0.33569(16) 0.06044(15) 0.0339(4) Uani 1 1 d . . .
H8 H 0.7369 0.4174 0.0640 0.041 Uiso 1 1 calc R . .
C9 C 0.6724(2) 0.26802(15) 0.14875(14) 0.0310(4) Uani 1 1 d . . .
H9 H 0.6264 0.2967 0.2236 0.037 Uiso 1 1 calc R . .
C10 C 0.8820(2) 0.10691(14) -0.24214(13) 0.0270(4) Uani 1 1 d . . .
H10A H 0.9899 0.1372 -0.2362 0.032 Uiso 1 1 calc R . .
H10B H 0.7750 0.1739 -0.2287 0.032 Uiso 1 1 calc R . .
C11 C 0.9245(2) 0.04655(15) -0.35383(13) 0.0290(4) Uani 1 1 d . . .
H11A H 1.0317 -0.0187 -0.3661 0.043 Uiso 1 1 calc R . .
H11B H 0.9520 0.1036 -0.4105 0.043 Uiso 1 1 calc R . .
H11C H 0.8174 0.0155 -0.3575 0.043 Uiso 1 1 calc R . .
C12 C 0.7916(2) 0.53396(14) -0.18494(13) 0.0257(3) Uani 1 1 d . . .
H12 H 0.6747 0.5825 -0.1480 0.031 Uiso 1 1 calc R . .
C13 C 0.9465(2) 0.52020(14) -0.14970(13) 0.0270(4) Uani 1 1 d . . .
H13 H 0.9548 0.5575 -0.0858 0.032 Uiso 1 1 calc R . .
C14 C 1.0878(2) 0.44149(14) -0.22545(13) 0.0245(3) Uani 1 1 d . . .
H14 H 1.2103 0.4146 -0.2230 0.029 Uiso 1 1 calc R . .
C15 C 1.0142(2) 0.40977(13) -0.30576(12) 0.0214(3) Uani 1 1 d . . .
C16 C 1.1009(2) 0.33743(13) -0.40412(12) 0.0213(3) Uani 1 1 d . . .
C17 C 1.0097(2) 0.32972(13) -0.48297(12) 0.0211(3) Uani 1 1 d . . .
C18 C 1.0621(2) 0.27805(14) -0.59109(13) 0.0251(3) Uani 1 1 d . . .
H18 H 1.1801 0.2327 -0.6308 0.030 Uiso 1 1 calc R . .
C19 C 0.9104(2) 0.30570(15) -0.62795(13) 0.0277(4) Uani 1 1 d . . .
H19 H 0.9042 0.2828 -0.6978 0.033 Uiso 1 1 calc R . .
C20 C 0.7678(2) 0.37334(14) -0.54399(13) 0.0268(4) Uani 1 1 d . . .
H20 H 0.6472 0.4044 -0.5479 0.032 Uiso 1 1 calc R . .
C21 C 1.3847(2) 0.19819(14) -0.50209(13) 0.0244(3) Uani 1 1 d . . .
H21A H 1.4281 0.2401 -0.5698 0.029 Uiso 1 1 calc R . .
H21B H 1.3134 0.1410 -0.5164 0.029 Uiso 1 1 calc R . .
C22 C 1.5458(2) 0.13548(14) -0.46737(13) 0.0267(4) Uani 1 1 d . . .
H22A H 1.6033 0.1939 -0.4425 0.040 Uiso 1 1 calc R . .
H22B H 1.6367 0.0866 -0.5298 0.040 Uiso 1 1 calc R . .
H22C H 1.5025 0.0850 -0.4071 0.040 Uiso 1 1 calc R . .

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
B1 0.0255(9) 0.0312(10) 0.0193(9) -0.0013(7) -0.0055(7) -0.0019(8)
B2 0.0231(9) 0.0217(9) 0.0273(9) -0.0004(7) -0.0077(7) -0.0028(7)
F1 0.0272(5) 0.0370(6) 0.0288(5) -0.0062(4) 0.0029(4) -0.0041(4)
F2 0.0427(6) 0.0488(7) 0.0287(5) 0.0006(5) -0.0193(5) -0.0053(5)
F3 0.0298(5) 0.0406(6) 0.0344(5) 0.0013(4) -0.0052(4) -0.0151(4)
F4 0.0333(5) 0.0276(5) 0.0378(6) -0.0062(4) -0.0165(4) 0.0072(4)
N1 0.0264(7) 0.0258(7) 0.0194(7) 0.0019(5) -0.0039(5) -0.0012(6)
N2 0.0232(7) 0.0276(7) 0.0224(7) -0.0047(6) -0.0053(5) -0.0029(6)
N3 0.0228(7) 0.0198(7) 0.0231(7) -0.0013(5) -0.0053(5) -0.0020(5)
N4 0.0240(7) 0.0181(6) 0.0260(7) 0.0012(5) -0.0099(5) -0.0039(5)
O1 0.0387(7) 0.0250(6) 0.0180(6) 0.0013(5) -0.0027(5) -0.0076(5)
O2 0.0250(6) 0.0269(6) 0.0276(6) -0.0075(5) -0.0101(5) 0.0047(5)
C1 0.0369(10) 0.0293(9) 0.0236(8) 0.0071(7) -0.0042(7) -0.0036(7)
C2 0.0411(10) 0.0222(9) 0.0294(9) 0.0029(7) -0.0064(8) -0.0044(7)
C3 0.0334(9) 0.0241(8) 0.0229(8) -0.0007(7) -0.0067(7) -0.0019(7)
C4 0.0222(8) 0.0250(8) 0.0186(7) -0.0009(6) -0.0040(6) -0.0010(6)
C5 0.0191(7) 0.0273(8) 0.0195(8) -0.0003(6) -0.0044(6) -0.0016(6)
C6 0.0218(8) 0.0259(8) 0.0221(8) -0.0006(6) -0.0044(6) -0.0040(6)
C7 0.0319(9) 0.0283(9) 0.0294(9) -0.0003(7) -0.0044(7) -0.0093(7)
C8 0.0342(9) 0.0263(9) 0.0393(10) -0.0055(8) -0.0074(8) -0.0080(7)
C9 0.0291(9) 0.0319(9) 0.0296(9) -0.0101(7) -0.0072(7) -0.0034(7)
C10 0.0308(9) 0.0243(8) 0.0235(8) 0.0047(7) -0.0045(7) -0.0061(7)
C11 0.0330(9) 0.0316(9) 0.0217(8) 0.0050(7) -0.0066(7) -0.0081(7)
C12 0.0277(8) 0.0217(8) 0.0236(8) -0.0040(6) -0.0044(7) -0.0008(7)
C13 0.0336(9) 0.0258(8) 0.0219(8) -0.0020(6) -0.0096(7) -0.0052(7)
C14 0.0268(8) 0.0220(8) 0.0254(8) 0.0010(6) -0.0107(7) -0.0024(6)
C15 0.0223(8) 0.0174(7) 0.0240(8) 0.0014(6) -0.0077(6) -0.0022(6)
C16 0.0218(8) 0.0163(7) 0.0252(8) 0.0027(6) -0.0070(6) -0.0031(6)
C17 0.0225(8) 0.0165(7) 0.0234(8) 0.0021(6) -0.0061(6) -0.0034(6)
C18 0.0288(8) 0.0228(8) 0.0227(8) -0.0001(6) -0.0068(7) -0.0047(7)
C19 0.0359(9) 0.0274(9) 0.0230(8) 0.0001(7) -0.0125(7) -0.0083(7)
C20 0.0292(9) 0.0257(8) 0.0299(9) 0.0023(7) -0.0151(7) -0.0063(7)
C21 0.0264(8) 0.0212(8) 0.0214(8) -0.0027(6) -0.0042(6) -0.0003(6)
C22 0.0250(8) 0.0243(8) 0.0268(8) -0.0010(7) -0.0052(7) 0.0001(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
B1 F2 1.386(2) . ?
B1 F1 1.393(2) . ?
B1 N1 1.537(2) . ?
B1 N2 1.546(2) . ?
B2 F4 1.388(2) . ?
B2 F3 1.393(2) . ?
B2 N3 1.538(2) . ?
B2 N4 1.549(2) . ?
N1 C1 1.353(2) . ?
N1 C4 1.3858(19) . ?
N2 C9 1.343(2) . ?
N2 C6 1.394(2) . ?
N3 C12 1.351(2) . ?
N3 C15 1.386(2) . ?
N4 C20 1.343(2) . ?
N4 C17 1.402(2) . ?
O1 C5 1.3160(18) . ?
O1 C10 1.4514(18) . ?
O2 C16 1.3246(18) . ?
O2 C21 1.4549(18) . ?
C1 C2 1.386(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(2) . ?
C5 C6 1.413(2) . ?
C6 C7 1.411(2) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.506(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(2) . ?
C16 C17 1.408(2) . ?
C17 C18 1.416(2) . ?
C18 C19 1.377(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.504(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 108.17(13) . . ?
F2 B1 N1 111.14(14) . . ?
F1 B1 N1 111.08(14) . . ?
F2 B1 N2 110.32(14) . . ?
F1 B1 N2 109.70(14) . . ?
N1 B1 N2 106.43(12) . . ?
F4 B2 F3 109.18(14) . . ?
F4 B2 N3 111.51(13) . . ?
F3 B2 N3 110.29(13) . . ?
F4 B2 N4 109.85(13) . . ?
F3 B2 N4 109.92(13) . . ?
N3 B2 N4 106.05(12) . . ?
C1 N1 C4 107.02(13) . . ?
C1 N1 B1 127.75(13) . . ?
C4 N1 B1 125.15(13) . . ?
C9 N2 C6 107.74(14) . . ?
C9 N2 B1 124.08(14) . . ?
C6 N2 B1 128.17(13) . . ?
C12 N3 C15 107.34(13) . . ?
C12 N3 B2 128.39(13) . . ?
C15 N3 B2 123.99(13) . . ?
C20 N4 C17 107.41(13) . . ?
C20 N4 B2 125.41(13) . . ?
C17 N4 B2 126.84(13) . . ?
C5 O1 C10 123.25(13) . . ?
C16 O2 C21 122.83(12) . . ?
N1 C1 C2 110.26(14) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C1 C2 C3 107.02(15) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C2 C3 C4 107.07(14) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 108.64(14) . . ?
N1 C4 C5 121.30(14) . . ?
C3 C4 C5 130.05(14) . . ?
O1 C5 C6 126.25(14) . . ?
O1 C5 C4 112.55(14) . . ?
C6 C5 C4 121.20(14) . . ?
N2 C6 C7 107.42(14) . . ?
N2 C6 C5 117.70(14) . . ?
C7 C6 C5 134.82(15) . . ?
C8 C7 C6 107.35(15) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.12(16) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.36(15) . . ?
N2 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
O1 C10 C11 105.55(13) . . ?
O1 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
O1 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 110.00(14) . . ?
N3 C12 H12 125.0 . . ?
C13 C12 H12 125.0 . . ?
C12 C13 C14 107.22(14) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C13 C14 C15 106.67(14) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
N3 C15 C14 108.76(13) . . ?
N3 C15 C16 121.14(13) . . ?
C14 C15 C16 129.99(14) . . ?
O2 C16 C17 126.04(14) . . ?
O2 C16 C15 112.58(13) . . ?
C17 C16 C15 121.38(14) . . ?
N4 C17 C16 117.42(13) . . ?
N4 C17 C18 107.50(13) . . ?
C16 C17 C18 135.02(14) . . ?
C19 C18 C17 107.29(14) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
C18 C19 C20 107.34(14) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
N4 C20 C19 110.46(14) . . ?
N4 C20 H20 124.8 . . ?
C19 C20 H20 124.8 . . ?
O2 C21 C22 106.11(12) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 62.2(2) . . . . ?
F1 B1 N1 C1 -58.3(2) . . . . ?
N2 B1 N1 C1 -177.70(15) . . . . ?
F2 B1 N1 C4 -121.59(16) . . . . ?
F1 B1 N1 C4 117.92(16) . . . . ?
N2 B1 N1 C4 -1.5(2) . . . . ?
F2 B1 N2 C9 -61.0(2) . . . . ?
F1 B1 N2 C9 58.1(2) . . . . ?
N1 B1 N2 C9 178.36(14) . . . . ?
F2 B1 N2 C6 120.06(16) . . . . ?
F1 B1 N2 C6 -120.87(16) . . . . ?
N1 B1 N2 C6 -0.6(2) . . . . ?
F4 B2 N3 C12 48.7(2) . . . . ?
F3 B2 N3 C12 -72.8(2) . . . . ?
N4 B2 N3 C12 168.26(14) . . . . ?
F4 B2 N3 C15 -138.01(15) . . . . ?
F3 B2 N3 C15 100.51(17) . . . . ?
N4 B2 N3 C15 -18.46(19) . . . . ?
F4 B2 N4 C20 -47.9(2) . . . . ?
F3 B2 N4 C20 72.26(19) . . . . ?
N3 B2 N4 C20 -168.52(14) . . . . ?
F4 B2 N4 C17 139.65(14) . . . . ?
F3 B2 N4 C17 -100.20(17) . . . . ?
N3 B2 N4 C17 19.0(2) . . . . ?
C4 N1 C1 C2 -0.10(19) . . . . ?
B1 N1 C1 C2 176.69(15) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 N1 C4 C3 0.11(18) . . . . ?
B1 N1 C4 C3 -176.78(14) . . . . ?
C1 N1 C4 C5 178.95(14) . . . . ?
B1 N1 C4 C5 2.0(2) . . . . ?
C2 C3 C4 N1 -0.08(18) . . . . ?
C2 C3 C4 C5 -178.78(16) . . . . ?
C10 O1 C5 C6 -5.1(2) . . . . ?
C10 O1 C5 C4 174.42(13) . . . . ?
N1 C4 C5 O1 180.00(13) . . . . ?
C3 C4 C5 O1 -1.4(2) . . . . ?
N1 C4 C5 C6 -0.5(2) . . . . ?
C3 C4 C5 C6 178.08(16) . . . . ?
C9 N2 C6 C7 0.45(17) . . . . ?
B1 N2 C6 C7 179.54(14) . . . . ?
C9 N2 C6 C5 -177.10(14) . . . . ?
B1 N2 C6 C5 2.0(2) . . . . ?
O1 C5 C6 N2 178.03(14) . . . . ?
C4 C5 C6 N2 -1.4(2) . . . . ?
O1 C5 C6 C7 1.3(3) . . . . ?
C4 C5 C6 C7 -178.12(17) . . . . ?
N2 C6 C7 C8 -0.46(18) . . . . ?
C5 C6 C7 C8 176.48(18) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 N2 C9 C8 -0.26(19) . . . . ?
B1 N2 C9 C8 -179.41(14) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C5 O1 C10 C11 -173.65(14) . . . . ?
C15 N3 C12 C13 0.65(18) . . . . ?
B2 N3 C12 C13 174.81(15) . . . . ?
N3 C12 C13 C14 -0.61(19) . . . . ?
C12 C13 C14 C15 0.32(18) . . . . ?
C12 N3 C15 C14 -0.44(17) . . . . ?
B2 N3 C15 C14 -174.92(14) . . . . ?
C12 N3 C15 C16 -176.96(14) . . . . ?
B2 N3 C15 C16 8.6(2) . . . . ?
C13 C14 C15 N3 0.07(18) . . . . ?
C13 C14 C15 C16 176.18(16) . . . . ?
C21 O2 C16 C17 -3.6(2) . . . . ?
C21 O2 C16 C15 176.92(13) . . . . ?
N3 C15 C16 O2 -175.27(13) . . . . ?
C14 C15 C16 O2 9.0(2) . . . . ?
N3 C15 C16 C17 5.2(2) . . . . ?
C14 C15 C16 C17 -170.52(15) . . . . ?
C20 N4 C17 C16 177.74(13) . . . . ?
B2 N4 C17 C16 -8.7(2) . . . . ?
C20 N4 C17 C18 0.03(17) . . . . ?
B2 N4 C17 C18 173.60(14) . . . . ?
O2 C16 C17 N4 175.41(14) . . . . ?
C15 C16 C17 N4 -5.1(2) . . . . ?
O2 C16 C17 C18 -7.7(3) . . . . ?
C15 C16 C17 C18 171.79(17) . . . . ?
N4 C17 C18 C19 -0.11(17) . . . . ?
C16 C17 C18 C19 -177.22(17) . . . . ?
C17 C18 C19 C20 0.14(18) . . . . ?
C17 N4 C20 C19 0.05(18) . . . . ?
B2 N4 C20 C19 -173.63(14) . . . . ?
C18 C19 C20 N4 -0.12(19) . . . . ?
C16 O2 C21 C22 -167.43(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.040



_database_code_depnum_ccdc_archive 'CCDC 934139'