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


#######################################################################
#
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#                                CCDC 
# 
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# 
#  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 
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#  data retrieval see:
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data_rm020
_database_code_depnum_ccdc_archive 'CCDC 888336'
#TrackingRef 'rm020.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H23 B F2 Fe N2'
_chemical_formula_weight         552.19

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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                   16.1854(5)
_cell_length_b                   13.5186(5)
_cell_length_c                   11.6565(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.882(3)
_cell_angle_gamma                90.00
_cell_volume                     2537.06(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5119
_cell_measurement_theta_min      2.9229
_cell_measurement_theta_max      32.2133

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_T_max  0.8676
_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            18721
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4459
_reflns_number_gt                3325
_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^)+(0.0530P)^2^+1.2442P] 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         4459
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.93710(3) 0.18714(4) 0.43927(4) 0.04778(18) Uani 1 1 d . . .
F1 F 0.48257(12) 0.19477(19) -0.5460(2) 0.0810(7) Uani 1 1 d . . .
F2 F 0.60032(13) 0.23310(15) -0.62362(18) 0.0687(6) Uani 1 1 d . . .
B1 B 0.5519(2) 0.1571(3) -0.5881(4) 0.0536(10) Uani 1 1 d . . .
N1 N 0.52958(16) 0.0855(2) -0.6886(2) 0.0542(7) Uani 1 1 d . . .
N2 N 0.60363(15) 0.09467(19) -0.4943(2) 0.0461(6) Uani 1 1 d . . .
C1 C 0.4721(2) 0.0996(4) -0.7789(3) 0.0737(12) Uani 1 1 d . . .
H1 H 0.4361 0.1551 -0.7888 0.088 Uiso 1 1 calc R . .
C2 C 0.4731(3) 0.0210(4) -0.8557(4) 0.0815(13) Uani 1 1 d . . .
H2 H 0.4385 0.0138 -0.9261 0.098 Uiso 1 1 calc R . .
C3 C 0.5331(2) -0.0444(3) -0.8113(3) 0.0637(10) Uani 1 1 d . . .
H3 H 0.5472 -0.1052 -0.8450 0.076 Uiso 1 1 calc R . .
C4 C 0.56978(19) -0.0042(3) -0.7062(3) 0.0489(8) Uani 1 1 d . . .
C5 C 0.62998(18) -0.0406(2) -0.6233(3) 0.0434(7) Uani 1 1 d . . .
C6 C 0.64605(18) 0.0084(2) -0.5171(3) 0.0427(7) Uani 1 1 d . . .
C7 C 0.6979(2) -0.0161(2) -0.4175(3) 0.0475(8) Uani 1 1 d . . .
H7 H 0.7353 -0.0704 -0.4090 0.057 Uiso 1 1 calc R . .
C8 C 0.6848(2) 0.0531(3) -0.3332(3) 0.0498(8) Uani 1 1 d . . .
C9 C 0.6263(2) 0.1208(3) -0.3844(3) 0.0506(8) Uani 1 1 d . . .
H9 H 0.6058 0.1767 -0.3469 0.061 Uiso 1 1 calc R . .
C10 C 0.67607(18) -0.1320(2) -0.6471(3) 0.0438(7) Uani 1 1 d . . .
C11 C 0.7158(2) -0.1382(3) -0.7477(3) 0.0520(8) Uani 1 1 d . . .
H11 H 0.7108 -0.0858 -0.8022 0.062 Uiso 1 1 calc R . .
C12 C 0.7622(2) -0.2208(3) -0.7676(3) 0.0589(9) Uani 1 1 d . . .
H12 H 0.7908 -0.2239 -0.8347 0.071 Uiso 1 1 calc R . .
C13 C 0.7676(2) -0.2985(3) -0.6916(3) 0.0582(9) Uani 1 1 d . . .
H13 H 0.7996 -0.3552 -0.7064 0.070 Uiso 1 1 calc R . .
C14 C 0.7265(2) -0.2943(3) -0.5933(3) 0.0541(8) Uani 1 1 d . . .
H14 H 0.7291 -0.3487 -0.5415 0.065 Uiso 1 1 calc R . .
C15 C 0.68165(19) -0.2109(2) -0.5708(3) 0.0481(8) Uani 1 1 d . . .
H15 H 0.6544 -0.2076 -0.5025 0.058 Uiso 1 1 calc R . .
C16 C 0.7200(2) 0.0565(3) -0.2154(3) 0.0530(8) Uani 1 1 d . . .
C17 C 0.7447(2) 0.0587(2) -0.1155(3) 0.0526(8) Uani 1 1 d . . .
C18 C 0.7682(2) 0.0652(2) 0.0065(3) 0.0484(8) Uani 1 1 d . . .
C19 C 0.8397(2) 0.0196(3) 0.0593(3) 0.0527(8) Uani 1 1 d . . .
H19 H 0.8729 -0.0200 0.0147 0.063 Uiso 1 1 calc R . .
C20 C 0.8623(2) 0.0317(3) 0.1755(3) 0.0512(8) Uani 1 1 d . . .
H20 H 0.9114 0.0005 0.2096 0.061 Uiso 1 1 calc R . .
C21 C 0.81526(18) 0.0884(2) 0.2447(3) 0.0430(7) Uani 1 1 d . . .
C22 C 0.74304(19) 0.1311(2) 0.1917(3) 0.0469(8) Uani 1 1 d . . .
H22 H 0.7089 0.1690 0.2368 0.056 Uiso 1 1 calc R . .
C23 C 0.7198(2) 0.1199(2) 0.0757(3) 0.0487(8) Uani 1 1 d . . .
H23 H 0.6700 0.1500 0.0422 0.058 Uiso 1 1 calc R . .
C24 C 0.83945(17) 0.1032(2) 0.3685(3) 0.0427(7) Uani 1 1 d . . .
C25 C 0.89559(19) 0.0444(3) 0.4421(3) 0.0507(8) Uani 1 1 d . . .
H25 H 0.9244 -0.0126 0.4199 0.061 Uiso 1 1 calc R . .
C26 C 0.9008(2) 0.0863(3) 0.5547(3) 0.0539(9) Uani 1 1 d . . .
H26 H 0.9338 0.0619 0.6208 0.065 Uiso 1 1 calc R . .
C27 C 0.84893(19) 0.1696(3) 0.5515(3) 0.0519(8) Uani 1 1 d . . .
H27 H 0.8411 0.2116 0.6149 0.062 Uiso 1 1 calc R . .
C28 C 0.81043(18) 0.1804(2) 0.4379(3) 0.0466(8) Uani 1 1 d . . .
H28 H 0.7718 0.2305 0.4120 0.056 Uiso 1 1 calc R . .
C29 C 0.9936(2) 0.2448(4) 0.3060(3) 0.0723(12) Uani 1 1 d . . .
H29 H 0.9782 0.2335 0.2262 0.087 Uiso 1 1 calc R . .
C30 C 1.0502(2) 0.1879(3) 0.3784(4) 0.0756(12) Uani 1 1 d . . .
H30 H 1.0795 0.1312 0.3567 0.091 Uiso 1 1 calc R . .
C31 C 1.0552(2) 0.2306(4) 0.4887(4) 0.0782(13) Uani 1 1 d . . .
H31 H 1.0891 0.2076 0.5547 0.094 Uiso 1 1 calc R . .
C32 C 1.0024(3) 0.3125(3) 0.4856(4) 0.0744(12) Uani 1 1 d . . .
H32 H 0.9940 0.3545 0.5488 0.089 Uiso 1 1 calc R . .
C33 C 0.9638(3) 0.3216(3) 0.3727(4) 0.0712(11) Uani 1 1 d . . .
H33 H 0.9246 0.3708 0.3459 0.085 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 0.0428(3) 0.0572(3) 0.0433(3) 0.0002(2) 0.0040(2) -0.0055(2)
F1 0.0565(12) 0.0992(18) 0.0890(16) -0.0127(14) 0.0159(11) 0.0265(12)
F2 0.0699(13) 0.0538(12) 0.0817(15) 0.0134(11) 0.0044(11) -0.0017(11)
B1 0.043(2) 0.060(3) 0.058(2) 0.001(2) 0.0069(17) 0.0091(19)
N1 0.0437(14) 0.0622(19) 0.0553(17) 0.0044(15) -0.0019(12) 0.0043(14)
N2 0.0486(14) 0.0449(15) 0.0455(16) -0.0022(13) 0.0082(12) 0.0019(12)
C1 0.058(2) 0.093(3) 0.067(3) 0.005(2) -0.0083(19) 0.009(2)
C2 0.066(3) 0.116(4) 0.058(2) -0.003(3) -0.0162(19) 0.006(3)
C3 0.064(2) 0.075(3) 0.051(2) -0.008(2) 0.0021(17) -0.010(2)
C4 0.0481(18) 0.055(2) 0.0439(18) -0.0035(16) 0.0047(14) -0.0058(16)
C5 0.0444(16) 0.0441(18) 0.0424(17) 0.0006(15) 0.0072(13) -0.0053(14)
C6 0.0452(16) 0.0408(17) 0.0429(17) 0.0001(15) 0.0082(13) 0.0004(14)
C7 0.0543(19) 0.0427(18) 0.0453(18) -0.0016(15) 0.0044(14) -0.0007(15)
C8 0.0580(19) 0.0470(19) 0.0447(19) -0.0047(16) 0.0068(15) -0.0100(16)
C9 0.059(2) 0.0470(19) 0.0472(19) -0.0099(16) 0.0133(15) -0.0025(16)
C10 0.0462(17) 0.0424(18) 0.0426(17) -0.0050(15) 0.0046(13) -0.0045(15)
C11 0.061(2) 0.051(2) 0.0451(19) -0.0042(17) 0.0087(15) -0.0046(17)
C12 0.066(2) 0.064(2) 0.049(2) -0.0123(19) 0.0149(17) 0.0005(19)
C13 0.058(2) 0.053(2) 0.062(2) -0.0175(19) 0.0015(17) 0.0034(17)
C14 0.058(2) 0.046(2) 0.057(2) 0.0010(17) 0.0006(16) -0.0004(16)
C15 0.0495(17) 0.050(2) 0.0449(18) -0.0038(16) 0.0057(14) -0.0033(16)
C16 0.068(2) 0.045(2) 0.047(2) -0.0073(16) 0.0075(16) -0.0073(17)
C17 0.068(2) 0.0407(19) 0.048(2) -0.0054(16) 0.0037(16) -0.0052(16)
C18 0.0588(19) 0.0420(18) 0.0441(18) -0.0027(16) 0.0041(15) -0.0068(16)
C19 0.057(2) 0.050(2) 0.052(2) -0.0124(17) 0.0102(15) 0.0018(16)
C20 0.0458(17) 0.054(2) 0.053(2) -0.0039(17) 0.0007(14) 0.0046(16)
C21 0.0426(16) 0.0392(17) 0.0472(18) -0.0020(15) 0.0043(13) -0.0053(14)
C22 0.0507(18) 0.0417(18) 0.0484(19) -0.0054(15) 0.0048(14) 0.0013(15)
C23 0.0556(18) 0.0430(18) 0.0459(19) -0.0030(15) -0.0025(15) 0.0008(15)
C24 0.0361(15) 0.0456(18) 0.0462(18) 0.0009(15) 0.0037(13) -0.0003(14)
C25 0.0463(17) 0.049(2) 0.057(2) 0.0040(17) 0.0074(15) 0.0037(15)
C26 0.0530(19) 0.067(2) 0.0419(18) 0.0073(17) 0.0041(15) 0.0003(17)
C27 0.0479(18) 0.063(2) 0.0454(19) -0.0073(17) 0.0104(14) -0.0030(16)
C28 0.0402(16) 0.0503(19) 0.0494(19) -0.0056(16) 0.0052(14) 0.0009(14)
C29 0.065(2) 0.100(3) 0.054(2) 0.007(2) 0.0175(19) -0.020(2)
C30 0.050(2) 0.080(3) 0.102(3) 0.000(3) 0.032(2) -0.007(2)
C31 0.052(2) 0.109(4) 0.072(3) 0.012(3) -0.0073(19) -0.030(2)
C32 0.087(3) 0.072(3) 0.065(3) -0.006(2) 0.011(2) -0.028(2)
C33 0.080(3) 0.066(3) 0.069(3) 0.013(2) 0.014(2) -0.011(2)

_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 C31 2.027(4) . ?
Fe1 C30 2.029(3) . ?
Fe1 C29 2.037(4) . ?
Fe1 C33 2.040(4) . ?
Fe1 C32 2.040(4) . ?
Fe1 C26 2.044(3) . ?
Fe1 C25 2.045(3) . ?
Fe1 C27 2.046(3) . ?
Fe1 C24 2.049(3) . ?
Fe1 C28 2.051(3) . ?
F1 B1 1.368(4) . ?
F2 B1 1.382(5) . ?
B1 N1 1.534(5) . ?
B1 N2 1.556(5) . ?
N1 C1 1.345(4) . ?
N1 C4 1.401(4) . ?
N2 C9 1.342(4) . ?
N2 C6 1.393(4) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.405(4) . ?
C5 C10 1.484(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(5) . ?
C8 C16 1.433(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.386(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.192(4) . ?
C17 C18 1.436(4) . ?
C18 C23 1.394(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C24 1.469(4) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.426(4) . ?
C24 C28 1.429(4) . ?
C25 C26 1.425(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.408(6) . ?
C29 C33 1.411(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(6) . ?
C32 H32 0.9500 . ?
C33 H33 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
C31 Fe1 C30 40.51(17) . . ?
C31 Fe1 C29 67.78(16) . . ?
C30 Fe1 C29 40.52(16) . . ?
C31 Fe1 C33 67.62(18) . . ?
C30 Fe1 C33 68.19(17) . . ?
C29 Fe1 C33 40.51(16) . . ?
C31 Fe1 C32 40.18(17) . . ?
C30 Fe1 C32 68.11(18) . . ?
C29 Fe1 C32 67.88(17) . . ?
C33 Fe1 C32 40.23(16) . . ?
C31 Fe1 C26 109.43(16) . . ?
C30 Fe1 C26 124.35(16) . . ?
C29 Fe1 C26 159.95(17) . . ?
C33 Fe1 C26 158.62(16) . . ?
C32 Fe1 C26 123.75(15) . . ?
C31 Fe1 C25 124.83(18) . . ?
C30 Fe1 C25 108.68(16) . . ?
C29 Fe1 C25 123.18(16) . . ?
C33 Fe1 C25 158.40(15) . . ?
C32 Fe1 C25 160.34(16) . . ?
C26 Fe1 C25 40.79(13) . . ?
C31 Fe1 C27 123.43(16) . . ?
C30 Fe1 C27 159.57(17) . . ?
C29 Fe1 C27 158.29(17) . . ?
C33 Fe1 C27 122.35(16) . . ?
C32 Fe1 C27 107.62(16) . . ?
C26 Fe1 C27 40.13(13) . . ?
C25 Fe1 C27 68.21(14) . . ?
C31 Fe1 C24 160.29(18) . . ?
C30 Fe1 C24 123.25(16) . . ?
C29 Fe1 C24 107.03(14) . . ?
C33 Fe1 C24 121.67(15) . . ?
C32 Fe1 C24 157.46(17) . . ?
C26 Fe1 C24 68.52(13) . . ?
C25 Fe1 C24 40.78(12) . . ?
C27 Fe1 C24 68.52(13) . . ?
C31 Fe1 C28 158.17(17) . . ?
C30 Fe1 C28 159.09(17) . . ?
C29 Fe1 C28 122.53(15) . . ?
C33 Fe1 C28 106.69(15) . . ?
C32 Fe1 C28 121.93(17) . . ?
C26 Fe1 C28 67.72(13) . . ?
C25 Fe1 C28 68.19(13) . . ?
C27 Fe1 C28 40.33(12) . . ?
C24 Fe1 C28 40.80(12) . . ?
F1 B1 F2 110.0(3) . . ?
F1 B1 N1 111.8(3) . . ?
F2 B1 N1 109.7(3) . . ?
F1 B1 N2 110.6(3) . . ?
F2 B1 N2 109.4(3) . . ?
N1 B1 N2 105.2(3) . . ?
C1 N1 C4 107.6(3) . . ?
C1 N1 B1 126.7(3) . . ?
C4 N1 B1 125.5(3) . . ?
C9 N2 C6 108.1(3) . . ?
C9 N2 B1 127.1(3) . . ?
C6 N2 B1 124.1(3) . . ?
N1 C1 C2 110.0(4) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 120.6(3) . . ?
C5 C4 C3 131.9(3) . . ?
N1 C4 C3 107.4(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C10 119.7(3) . . ?
C6 C5 C10 120.4(3) . . ?
N2 C6 C7 107.7(3) . . ?
N2 C6 C5 120.9(3) . . ?
C7 C6 C5 131.3(3) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 C16 128.7(3) . . ?
C9 C8 C16 124.8(3) . . ?
N2 C9 C8 109.9(3) . . ?
N2 C9 H9 125.0 . . ?
C8 C9 H9 125.0 . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 C5 121.4(3) . . ?
C11 C10 C5 119.4(3) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C17 C16 C8 176.2(4) . . ?
C16 C17 C18 175.3(4) . . ?
C23 C18 C19 118.0(3) . . ?
C23 C18 C17 119.9(3) . . ?
C19 C18 C17 122.2(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 C24 120.5(3) . . ?
C20 C21 C24 122.5(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C28 107.0(3) . . ?
C25 C24 C21 127.1(3) . . ?
C28 C24 C21 125.8(3) . . ?
C25 C24 Fe1 69.45(18) . . ?
C28 C24 Fe1 69.67(17) . . ?
C21 C24 Fe1 126.0(2) . . ?
C26 C25 C24 107.8(3) . . ?
C26 C25 Fe1 69.6(2) . . ?
C24 C25 Fe1 69.77(19) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Fe1 C25 H25 126.1 . . ?
C27 C26 C25 108.4(3) . . ?
C27 C26 Fe1 70.03(19) . . ?
C25 C26 Fe1 69.63(19) . . ?
C27 C26 H26 125.8 . . ?
C25 C26 H26 125.8 . . ?
Fe1 C26 H26 126.1 . . ?
C26 C27 C28 108.2(3) . . ?
C26 C27 Fe1 69.85(18) . . ?
C28 C27 Fe1 70.00(18) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 H27 125.9 . . ?
Fe1 C27 H27 125.9 . . ?
C27 C28 C24 108.4(3) . . ?
C27 C28 Fe1 69.67(18) . . ?
C24 C28 Fe1 69.53(16) . . ?
C27 C28 H28 125.8 . . ?
C24 C28 H28 125.8 . . ?
Fe1 C28 H28 126.6 . . ?
C30 C29 C33 108.0(4) . . ?
C30 C29 Fe1 69.4(2) . . ?
C33 C29 Fe1 69.8(2) . . ?
C30 C29 H29 126.0 . . ?
C33 C29 H29 126.0 . . ?
Fe1 C29 H29 126.3 . . ?
C31 C30 C29 107.4(4) . . ?
C31 C30 Fe1 69.7(2) . . ?
C29 C30 Fe1 70.0(2) . . ?
C31 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
Fe1 C30 H30 125.6 . . ?
C32 C31 C30 108.9(4) . . ?
C32 C31 Fe1 70.4(2) . . ?
C30 C31 Fe1 69.8(2) . . ?
C32 C31 H31 125.6 . . ?
C30 C31 H31 125.6 . . ?
Fe1 C31 H31 125.8 . . ?
C31 C32 C33 107.8(4) . . ?
C31 C32 Fe1 69.4(2) . . ?
C33 C32 Fe1 69.9(2) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
Fe1 C32 H32 126.2 . . ?
C32 C33 C29 108.0(4) . . ?
C32 C33 Fe1 69.9(2) . . ?
C29 C33 Fe1 69.6(2) . . ?
C32 C33 H33 126.0 . . ?
C29 C33 H33 126.0 . . ?
Fe1 C33 H33 126.0 . . ?

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
F1 B1 N1 C1 45.5(5) . . . . ?
F2 B1 N1 C1 -76.8(4) . . . . ?
N2 B1 N1 C1 165.6(3) . . . . ?
F1 B1 N1 C4 -138.8(3) . . . . ?
F2 B1 N1 C4 98.9(4) . . . . ?
N2 B1 N1 C4 -18.7(4) . . . . ?
F1 B1 N2 C9 -48.2(5) . . . . ?
F2 B1 N2 C9 73.2(4) . . . . ?
N1 B1 N2 C9 -169.1(3) . . . . ?
F1 B1 N2 C6 143.3(3) . . . . ?
F2 B1 N2 C6 -95.4(4) . . . . ?
N1 B1 N2 C6 22.4(4) . . . . ?
C4 N1 C1 C2 0.2(4) . . . . ?
B1 N1 C1 C2 176.5(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 N1 C4 C5 -176.8(3) . . . . ?
B1 N1 C4 C5 6.9(5) . . . . ?
C1 N1 C4 C3 -0.6(4) . . . . ?
B1 N1 C4 C3 -177.0(3) . . . . ?
C2 C3 C4 C5 176.3(4) . . . . ?
C2 C3 C4 N1 0.7(4) . . . . ?
N1 C4 C5 C6 5.2(5) . . . . ?
C3 C4 C5 C6 -169.9(3) . . . . ?
N1 C4 C5 C10 -175.6(3) . . . . ?
C3 C4 C5 C10 9.3(5) . . . . ?
C9 N2 C6 C7 -1.7(3) . . . . ?
B1 N2 C6 C7 168.7(3) . . . . ?
C9 N2 C6 C5 175.1(3) . . . . ?
B1 N2 C6 C5 -14.5(4) . . . . ?
C4 C5 C6 N2 -1.4(4) . . . . ?
C10 C5 C6 N2 179.5(3) . . . . ?
C4 C5 C6 C7 174.7(3) . . . . ?
C10 C5 C6 C7 -4.5(5) . . . . ?
N2 C6 C7 C8 2.0(3) . . . . ?
C5 C6 C7 C8 -174.4(3) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C16 176.4(3) . . . . ?
C6 N2 C9 C8 0.8(4) . . . . ?
B1 N2 C9 C8 -169.2(3) . . . . ?
C7 C8 C9 N2 0.4(4) . . . . ?
C16 C8 C9 N2 -177.6(3) . . . . ?
C4 C5 C10 C15 -127.9(3) . . . . ?
C6 C5 C10 C15 51.3(4) . . . . ?
C4 C5 C10 C11 53.0(4) . . . . ?
C6 C5 C10 C11 -127.8(3) . . . . ?
C15 C10 C11 C12 -2.3(5) . . . . ?
C5 C10 C11 C12 176.7(3) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C13 C14 C15 C10 1.3(5) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
C5 C10 C15 C14 -178.5(3) . . . . ?
C7 C8 C16 C17 -117(6) . . . . ?
C9 C8 C16 C17 60(6) . . . . ?
C8 C16 C17 C18 -32(9) . . . . ?
C16 C17 C18 C23 -9(5) . . . . ?
C16 C17 C18 C19 172(4) . . . . ?
C23 C18 C19 C20 -2.1(5) . . . . ?
C17 C18 C19 C20 176.7(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C19 C20 C21 C24 -179.0(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C24 C21 C22 C23 178.8(3) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C19 C18 C23 C22 1.9(5) . . . . ?
C17 C18 C23 C22 -176.9(3) . . . . ?
C22 C21 C24 C25 160.4(3) . . . . ?
C20 C21 C24 C25 -19.4(5) . . . . ?
C22 C21 C24 C28 -19.5(5) . . . . ?
C20 C21 C24 C28 160.7(3) . . . . ?
C22 C21 C24 Fe1 -109.2(3) . . . . ?
C20 C21 C24 Fe1 71.0(4) . . . . ?
C31 Fe1 C24 C25 49.9(5) . . . . ?
C30 Fe1 C24 C25 80.0(2) . . . . ?
C29 Fe1 C24 C25 121.4(2) . . . . ?
C33 Fe1 C24 C25 163.2(2) . . . . ?
C32 Fe1 C24 C25 -165.4(4) . . . . ?
C26 Fe1 C24 C25 -37.85(19) . . . . ?
C27 Fe1 C24 C25 -81.1(2) . . . . ?
C28 Fe1 C24 C25 -118.2(3) . . . . ?
C31 Fe1 C24 C28 168.1(4) . . . . ?
C30 Fe1 C24 C28 -161.8(2) . . . . ?
C29 Fe1 C24 C28 -120.4(2) . . . . ?
C33 Fe1 C24 C28 -78.6(2) . . . . ?
C32 Fe1 C24 C28 -47.2(4) . . . . ?
C26 Fe1 C24 C28 80.3(2) . . . . ?
C25 Fe1 C24 C28 118.2(3) . . . . ?
C27 Fe1 C24 C28 37.08(19) . . . . ?
C31 Fe1 C24 C21 -71.7(5) . . . . ?
C30 Fe1 C24 C21 -41.6(3) . . . . ?
C29 Fe1 C24 C21 -0.2(3) . . . . ?
C33 Fe1 C24 C21 41.6(3) . . . . ?
C32 Fe1 C24 C21 73.0(5) . . . . ?
C26 Fe1 C24 C21 -159.5(3) . . . . ?
C25 Fe1 C24 C21 -121.6(3) . . . . ?
C27 Fe1 C24 C21 157.2(3) . . . . ?
C28 Fe1 C24 C21 120.2(3) . . . . ?
C28 C24 C25 C26 -0.4(3) . . . . ?
C21 C24 C25 C26 179.6(3) . . . . ?
Fe1 C24 C25 C26 59.4(2) . . . . ?
C28 C24 C25 Fe1 -59.8(2) . . . . ?
C21 C24 C25 Fe1 120.2(3) . . . . ?
C31 Fe1 C25 C26 79.3(2) . . . . ?
C30 Fe1 C25 C26 121.3(2) . . . . ?
C29 Fe1 C25 C26 163.8(2) . . . . ?
C33 Fe1 C25 C26 -160.9(4) . . . . ?
C32 Fe1 C25 C26 44.2(5) . . . . ?
C27 Fe1 C25 C26 -37.13(18) . . . . ?
C24 Fe1 C25 C26 -119.1(3) . . . . ?
C28 Fe1 C25 C26 -80.7(2) . . . . ?
C31 Fe1 C25 C24 -161.7(2) . . . . ?
C30 Fe1 C25 C24 -119.6(2) . . . . ?
C29 Fe1 C25 C24 -77.1(2) . . . . ?
C33 Fe1 C25 C24 -41.8(5) . . . . ?
C32 Fe1 C25 C24 163.3(4) . . . . ?
C26 Fe1 C25 C24 119.1(3) . . . . ?
C27 Fe1 C25 C24 81.93(19) . . . . ?
C28 Fe1 C25 C24 38.34(17) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
Fe1 C25 C26 C27 59.5(2) . . . . ?
C24 C25 C26 Fe1 -59.5(2) . . . . ?
C31 Fe1 C26 C27 119.2(2) . . . . ?
C30 Fe1 C26 C27 161.9(2) . . . . ?
C29 Fe1 C26 C27 -162.5(4) . . . . ?
C33 Fe1 C26 C27 41.1(5) . . . . ?
C32 Fe1 C26 C27 76.8(3) . . . . ?
C25 Fe1 C26 C27 -119.6(3) . . . . ?
C24 Fe1 C26 C27 -81.7(2) . . . . ?
C28 Fe1 C26 C27 -37.61(19) . . . . ?
C31 Fe1 C26 C25 -121.2(2) . . . . ?
C30 Fe1 C26 C25 -78.6(2) . . . . ?
C29 Fe1 C26 C25 -42.9(5) . . . . ?
C33 Fe1 C26 C25 160.7(4) . . . . ?
C32 Fe1 C26 C25 -163.6(2) . . . . ?
C27 Fe1 C26 C25 119.6(3) . . . . ?
C24 Fe1 C26 C25 37.84(18) . . . . ?
C28 Fe1 C26 C25 81.96(19) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
Fe1 C26 C27 C28 59.7(2) . . . . ?
C25 C26 C27 Fe1 -59.2(2) . . . . ?
C31 Fe1 C27 C26 -80.5(3) . . . . ?
C30 Fe1 C27 C26 -47.4(5) . . . . ?
C29 Fe1 C27 C26 163.8(4) . . . . ?
C33 Fe1 C27 C26 -163.5(2) . . . . ?
C32 Fe1 C27 C26 -121.8(2) . . . . ?
C25 Fe1 C27 C26 37.72(19) . . . . ?
C24 Fe1 C27 C26 81.7(2) . . . . ?
C28 Fe1 C27 C26 119.2(3) . . . . ?
C31 Fe1 C27 C28 160.2(2) . . . . ?
C30 Fe1 C27 C28 -166.6(4) . . . . ?
C29 Fe1 C27 C28 44.6(5) . . . . ?
C33 Fe1 C27 C28 77.2(2) . . . . ?
C32 Fe1 C27 C28 118.9(2) . . . . ?
C26 Fe1 C27 C28 -119.2(3) . . . . ?
C25 Fe1 C27 C28 -81.5(2) . . . . ?
C24 Fe1 C27 C28 -37.50(19) . . . . ?
C26 C27 C28 C24 -0.7(4) . . . . ?
Fe1 C27 C28 C24 58.9(2) . . . . ?
C26 C27 C28 Fe1 -59.6(2) . . . . ?
C25 C24 C28 C27 0.7(3) . . . . ?
C21 C24 C28 C27 -179.3(3) . . . . ?
Fe1 C24 C28 C27 -59.0(2) . . . . ?
C25 C24 C28 Fe1 59.7(2) . . . . ?
C21 C24 C28 Fe1 -120.4(3) . . . . ?
C31 Fe1 C28 C27 -49.4(5) . . . . ?
C30 Fe1 C28 C27 166.9(4) . . . . ?
C29 Fe1 C28 C27 -162.1(2) . . . . ?
C33 Fe1 C28 C27 -120.7(2) . . . . ?
C32 Fe1 C28 C27 -79.5(3) . . . . ?
C26 Fe1 C28 C27 37.4(2) . . . . ?
C25 Fe1 C28 C27 81.6(2) . . . . ?
C24 Fe1 C28 C27 119.9(3) . . . . ?
C31 Fe1 C28 C24 -169.3(4) . . . . ?
C30 Fe1 C28 C24 47.0(5) . . . . ?
C29 Fe1 C28 C24 78.0(2) . . . . ?
C33 Fe1 C28 C24 119.4(2) . . . . ?
C32 Fe1 C28 C24 160.6(2) . . . . ?
C26 Fe1 C28 C24 -82.5(2) . . . . ?
C25 Fe1 C28 C24 -38.32(18) . . . . ?
C27 Fe1 C28 C24 -119.9(3) . . . . ?
C31 Fe1 C29 C30 38.2(3) . . . . ?
C33 Fe1 C29 C30 119.3(4) . . . . ?
C32 Fe1 C29 C30 81.7(3) . . . . ?
C26 Fe1 C29 C30 -47.7(5) . . . . ?
C25 Fe1 C29 C30 -79.9(3) . . . . ?
C27 Fe1 C29 C30 163.8(4) . . . . ?
C24 Fe1 C29 C30 -121.6(3) . . . . ?
C28 Fe1 C29 C30 -163.6(2) . . . . ?
C31 Fe1 C29 C33 -81.1(3) . . . . ?
C30 Fe1 C29 C33 -119.3(4) . . . . ?
C32 Fe1 C29 C33 -37.5(3) . . . . ?
C26 Fe1 C29 C33 -167.0(4) . . . . ?
C25 Fe1 C29 C33 160.9(2) . . . . ?
C27 Fe1 C29 C33 44.6(5) . . . . ?
C24 Fe1 C29 C33 119.1(2) . . . . ?
C28 Fe1 C29 C33 77.2(3) . . . . ?
C33 C29 C30 C31 -0.5(4) . . . . ?
Fe1 C29 C30 C31 -59.9(3) . . . . ?
C33 C29 C30 Fe1 59.4(3) . . . . ?
C29 Fe1 C30 C31 118.2(4) . . . . ?
C33 Fe1 C30 C31 80.6(3) . . . . ?
C32 Fe1 C30 C31 37.1(3) . . . . ?
C26 Fe1 C30 C31 -79.7(3) . . . . ?
C25 Fe1 C30 C31 -122.2(3) . . . . ?
C27 Fe1 C30 C31 -44.6(6) . . . . ?
C24 Fe1 C30 C31 -164.9(3) . . . . ?
C28 Fe1 C30 C31 160.2(4) . . . . ?
C31 Fe1 C30 C29 -118.2(4) . . . . ?
C33 Fe1 C30 C29 -37.6(3) . . . . ?
C32 Fe1 C30 C29 -81.1(3) . . . . ?
C26 Fe1 C30 C29 162.1(2) . . . . ?
C25 Fe1 C30 C29 119.6(3) . . . . ?
C27 Fe1 C30 C29 -162.8(4) . . . . ?
C24 Fe1 C30 C29 76.8(3) . . . . ?
C28 Fe1 C30 C29 42.0(6) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
Fe1 C30 C31 C32 -59.8(3) . . . . ?
C29 C30 C31 Fe1 60.2(3) . . . . ?
C30 Fe1 C31 C32 119.8(4) . . . . ?
C29 Fe1 C31 C32 81.6(3) . . . . ?
C33 Fe1 C31 C32 37.6(2) . . . . ?
C26 Fe1 C31 C32 -119.7(2) . . . . ?
C25 Fe1 C31 C32 -162.6(2) . . . . ?
C27 Fe1 C31 C32 -77.3(3) . . . . ?
C24 Fe1 C31 C32 159.9(4) . . . . ?
C28 Fe1 C31 C32 -41.3(5) . . . . ?
C29 Fe1 C31 C30 -38.2(3) . . . . ?
C33 Fe1 C31 C30 -82.1(3) . . . . ?
C32 Fe1 C31 C30 -119.8(4) . . . . ?
C26 Fe1 C31 C30 120.5(3) . . . . ?
C25 Fe1 C31 C30 77.7(3) . . . . ?
C27 Fe1 C31 C30 162.9(3) . . . . ?
C24 Fe1 C31 C30 40.1(6) . . . . ?
C28 Fe1 C31 C30 -161.0(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
Fe1 C31 C32 C33 -59.5(3) . . . . ?
C30 C31 C32 Fe1 59.5(3) . . . . ?
C30 Fe1 C32 C31 -37.4(3) . . . . ?
C29 Fe1 C32 C31 -81.3(3) . . . . ?
C33 Fe1 C32 C31 -119.1(4) . . . . ?
C26 Fe1 C32 C31 80.1(3) . . . . ?
C25 Fe1 C32 C31 46.9(6) . . . . ?
C27 Fe1 C32 C31 121.3(3) . . . . ?
C24 Fe1 C32 C31 -162.4(3) . . . . ?
C28 Fe1 C32 C31 163.2(2) . . . . ?
C31 Fe1 C32 C33 119.1(4) . . . . ?
C30 Fe1 C32 C33 81.7(3) . . . . ?
C29 Fe1 C32 C33 37.8(3) . . . . ?
C26 Fe1 C32 C33 -160.8(2) . . . . ?
C25 Fe1 C32 C33 166.0(4) . . . . ?
C27 Fe1 C32 C33 -119.6(3) . . . . ?
C24 Fe1 C32 C33 -43.3(5) . . . . ?
C28 Fe1 C32 C33 -77.7(3) . . . . ?
C31 C32 C33 C29 -0.2(4) . . . . ?
Fe1 C32 C33 C29 -59.5(3) . . . . ?
C31 C32 C33 Fe1 59.2(3) . . . . ?
C30 C29 C33 C32 0.5(4) . . . . ?
Fe1 C29 C33 C32 59.6(3) . . . . ?
C30 C29 C33 Fe1 -59.2(3) . . . . ?
C31 Fe1 C33 C32 -37.6(3) . . . . ?
C30 Fe1 C33 C32 -81.5(3) . . . . ?
C29 Fe1 C33 C32 -119.1(4) . . . . ?
C26 Fe1 C33 C32 48.7(5) . . . . ?
C25 Fe1 C33 C32 -167.2(4) . . . . ?
C27 Fe1 C33 C32 78.8(3) . . . . ?
C24 Fe1 C33 C32 162.0(2) . . . . ?
C28 Fe1 C33 C32 120.0(3) . . . . ?
C31 Fe1 C33 C29 81.5(3) . . . . ?
C30 Fe1 C33 C29 37.6(2) . . . . ?
C32 Fe1 C33 C29 119.1(4) . . . . ?
C26 Fe1 C33 C29 167.8(4) . . . . ?
C25 Fe1 C33 C29 -48.1(5) . . . . ?
C27 Fe1 C33 C29 -162.1(2) . . . . ?
C24 Fe1 C33 C29 -78.9(3) . . . . ?
C28 Fe1 C33 C29 -120.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.054


data_rm022
_database_code_depnum_ccdc_archive 'CCDC 888337'
#TrackingRef 'rm022.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 B F2 Fe N2'
_chemical_formula_weight         476.10

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                   10.9439(11)
_cell_length_b                   6.9521(4)
_cell_length_c                   28.5370(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.478(7)
_cell_angle_gamma                90.00
_cell_volume                     2167.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1987
_cell_measurement_theta_min      2.9264
_cell_measurement_theta_max      32.5357

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_T_max  0.8797
_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            16579
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3804
_reflns_number_gt                2282
_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^)+(0.0663P)^2^+0.3505P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3804
_refine_ls_number_parameters     344
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_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 0.30518(7) 0.26830(9) 0.53219(2) 0.0491(3) Uani 1 1 d . . .
B1 B -0.0512(7) -0.6680(10) 0.3556(2) 0.0651(18) Uani 1 1 d . . .
F1 F -0.1407(3) -0.5741(5) 0.32815(15) 0.1022(13) Uani 1 1 d . . .
F2 F -0.0973(4) -0.7325(5) 0.39592(13) 0.1089(15) Uani 1 1 d . . .
N1 N 0.0034(4) -0.8323(6) 0.32790(13) 0.0551(11) Uani 1 1 d . . .
N2 N 0.0550(4) -0.5263(6) 0.36796(13) 0.0558(11) Uani 1 1 d . . .
C1 C -0.0552(6) -0.9908(8) 0.31201(19) 0.0671(16) Uani 1 1 d . . .
H1 H -0.1363 -1.0202 0.3170 0.080 Uiso 1 1 calc R . .
C2 C 0.0220(6) -1.1048(8) 0.28698(18) 0.0690(17) Uani 1 1 d . . .
H2 H 0.0022 -1.2211 0.2723 0.083 Uiso 1 1 calc R . .
C3 C 0.1336(6) -1.0129(8) 0.28806(18) 0.0648(15) Uani 1 1 d . . .
H3 H 0.2035 -1.0568 0.2745 0.078 Uiso 1 1 calc R . .
C4 C 0.1228(5) -0.8418(7) 0.31323(17) 0.0526(13) Uani 1 1 d . . .
C5 C 0.2067(5) -0.6943(8) 0.32501(18) 0.0567(14) Uani 1 1 d . A .
C6 C 0.1719(5) -0.5386(7) 0.35219(17) 0.0551(14) Uani 1 1 d . . .
C7 C 0.2382(6) -0.3777(7) 0.36967(19) 0.0638(16) Uani 1 1 d . . .
H7 H 0.3191 -0.3487 0.3643 0.077 Uiso 1 1 calc R . .
C8 C 0.1619(6) -0.2707(7) 0.39623(18) 0.0617(15) Uani 1 1 d . . .
C9 C 0.0489(6) -0.3688(8) 0.39431(17) 0.0651(16) Uani 1 1 d . . .
H9 H -0.0200 -0.3292 0.4093 0.078 Uiso 1 1 calc R . .
C10 C 0.1878(6) -0.0969(8) 0.42129(19) 0.0684(17) Uani 1 1 d . . .
C11 C 0.2086(5) 0.0513(8) 0.44174(18) 0.0623(15) Uani 1 1 d . . .
C12 C 0.2302(5) 0.2305(7) 0.46511(16) 0.0558(14) Uani 1 1 d . . .
C13 C 0.3399(5) 0.3396(7) 0.46493(17) 0.0549(14) Uani 1 1 d . . .
H13 H 0.4098 0.3061 0.4498 0.066 Uiso 1 1 calc R . .
C14 C 0.3245(6) 0.5072(7) 0.49157(18) 0.0642(16) Uani 1 1 d . . .
H14 H 0.3821 0.6043 0.4969 0.077 Uiso 1 1 calc R . .
C15 C 0.2051(6) 0.5021(8) 0.50901(19) 0.0685(16) Uani 1 1 d . . .
H15 H 0.1709 0.5950 0.5277 0.082 Uiso 1 1 calc R . .
C16 C 0.1487(6) 0.3314(9) 0.49282(19) 0.0685(16) Uani 1 1 d . . .
H16 H 0.0704 0.2912 0.4993 0.082 Uiso 1 1 calc R . .
C17 C 0.4538(6) 0.1236(9) 0.5613(2) 0.0718(17) Uani 1 1 d . . .
H17 H 0.5259 0.0977 0.5469 0.086 Uiso 1 1 calc R . .
C18 C 0.4289(6) 0.2858(8) 0.5880(2) 0.0720(17) Uani 1 1 d . . .
H18 H 0.4826 0.3874 0.5944 0.086 Uiso 1 1 calc R . .
C19 C 0.3110(6) 0.2716(8) 0.60355(17) 0.0656(16) Uani 1 1 d . . .
H19 H 0.2725 0.3614 0.6218 0.079 Uiso 1 1 calc R . .
C20 C 0.2611(6) 0.0980(9) 0.5867(2) 0.0722(17) Uani 1 1 d . . .
H20 H 0.1836 0.0506 0.5920 0.087 Uiso 1 1 calc R . .
C21 C 0.3497(7) 0.0083(8) 0.5605(2) 0.0745(18) Uani 1 1 d . . .
H21 H 0.3402 -0.1092 0.5451 0.089 Uiso 1 1 calc R . .
C22 C 0.3340(6) -0.7100(8) 0.3121(2) 0.0764(17) Uani 1 1 d DU . .
C23 C 0.3470(12) -0.7468(12) 0.2537(4) 0.064(3) Uani 0.466(7) 1 d PDU A 1
H23 H 0.2777 -0.7516 0.2332 0.077 Uiso 0.466(7) 1 calc PR A 1
C24 C 0.4608(14) -0.7690(14) 0.2376(5) 0.075(4) Uani 0.466(7) 1 d PDU A 1
H24 H 0.4709 -0.7848 0.2057 0.090 Uiso 0.466(7) 1 calc PR A 1
C25 C 0.5612(14) -0.7678(16) 0.2695(6) 0.077(4) Uani 0.466(7) 1 d PDU A 1
H25 H 0.6386 -0.7827 0.2583 0.093 Uiso 0.466(7) 1 calc PR A 1
C26 C 0.552(2) -0.746(3) 0.3163(10) 0.073(5) Uani 0.466(7) 1 d PDU A 1
H26 H 0.6212 -0.7401 0.3367 0.088 Uiso 0.466(7) 1 calc PR A 1
C27 C 0.4359(14) -0.732(2) 0.3330(6) 0.066(4) Uani 0.466(7) 1 d PDU A 1
H27 H 0.4341 -0.7406 0.3655 0.080 Uiso 0.466(7) 1 calc PR A 1
C23A C 0.3885(9) -0.5471(14) 0.2936(3) 0.062(3) Uani 0.534(7) 1 d PDU A 2
H23A H 0.3418 -0.4406 0.2842 0.074 Uiso 0.534(7) 1 calc PR A 2
C24A C 0.5131(10) -0.5492(17) 0.2897(4) 0.074(3) Uani 0.534(7) 1 d PDU A 2
H24A H 0.5499 -0.4434 0.2764 0.089 Uiso 0.534(7) 1 calc PR A 2
C25A C 0.5851(16) -0.701(4) 0.3046(6) 0.081(5) Uani 0.534(7) 1 d PDU A 2
H25A H 0.6675 -0.7052 0.2983 0.098 Uiso 0.534(7) 1 calc PR A 2
C26A C 0.5333(15) -0.845(2) 0.3289(5) 0.077(4) Uani 0.534(7) 1 d PDU A 2
H26A H 0.5815 -0.9453 0.3411 0.092 Uiso 0.534(7) 1 calc PR A 2
C27A C 0.4079(12) -0.8424(18) 0.3355(4) 0.062(3) Uani 0.534(7) 1 d PDU A 2
H27A H 0.3746 -0.9304 0.3557 0.074 Uiso 0.534(7) 1 calc PR A 2

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 0.0510(5) 0.0505(4) 0.0450(4) -0.0011(3) -0.0030(3) -0.0043(4)
B1 0.059(5) 0.073(4) 0.064(4) -0.019(3) 0.013(4) -0.023(4)
F1 0.061(3) 0.110(3) 0.132(3) -0.047(2) -0.021(2) 0.011(2)
F2 0.132(4) 0.107(3) 0.094(3) -0.038(2) 0.062(3) -0.065(3)
N1 0.059(3) 0.058(3) 0.048(2) -0.008(2) 0.003(2) -0.013(2)
N2 0.061(3) 0.063(3) 0.043(2) -0.003(2) -0.003(2) -0.018(2)
C1 0.069(4) 0.069(4) 0.063(3) -0.007(3) -0.001(3) -0.026(3)
C2 0.090(5) 0.059(3) 0.056(3) -0.007(3) -0.008(3) -0.009(4)
C3 0.071(5) 0.062(3) 0.062(3) 0.005(3) 0.004(3) 0.012(3)
C4 0.057(4) 0.052(3) 0.048(3) 0.007(2) 0.000(3) 0.000(3)
C5 0.043(3) 0.062(3) 0.064(3) 0.018(3) -0.008(3) -0.003(3)
C6 0.054(4) 0.058(3) 0.052(3) 0.009(2) -0.011(3) -0.014(3)
C7 0.061(4) 0.057(3) 0.070(4) 0.016(3) -0.021(3) -0.020(3)
C8 0.076(4) 0.052(3) 0.053(3) 0.004(3) -0.023(3) -0.010(3)
C9 0.079(5) 0.068(3) 0.048(3) -0.009(3) -0.002(3) -0.019(3)
C10 0.077(5) 0.066(4) 0.059(3) 0.006(3) -0.023(3) -0.018(3)
C11 0.065(4) 0.068(4) 0.052(3) 0.004(3) -0.017(3) -0.009(3)
C12 0.065(4) 0.056(3) 0.044(3) 0.000(2) -0.009(3) -0.004(3)
C13 0.060(4) 0.055(3) 0.049(3) 0.005(2) 0.002(3) -0.002(3)
C14 0.086(5) 0.046(3) 0.059(3) -0.001(2) -0.008(3) -0.009(3)
C15 0.078(5) 0.063(4) 0.064(3) -0.003(3) -0.007(3) 0.017(3)
C16 0.051(4) 0.085(4) 0.067(4) 0.005(3) -0.012(3) -0.001(3)
C17 0.065(4) 0.077(4) 0.073(4) 0.014(3) 0.002(3) 0.013(4)
C18 0.067(4) 0.069(4) 0.076(4) 0.010(3) -0.030(3) -0.011(3)
C19 0.079(5) 0.074(4) 0.043(3) -0.008(3) -0.004(3) 0.006(3)
C20 0.074(5) 0.075(4) 0.068(4) 0.017(3) 0.000(3) -0.012(4)
C21 0.113(6) 0.048(3) 0.063(4) 0.003(3) -0.002(4) 0.006(4)
C22 0.049(3) 0.075(4) 0.106(4) 0.034(3) 0.009(3) 0.003(3)
C23 0.069(7) 0.047(6) 0.076(6) 0.011(6) 0.000(6) 0.004(6)
C24 0.090(9) 0.055(7) 0.083(8) -0.015(6) 0.026(6) -0.009(7)
C25 0.067(7) 0.053(7) 0.114(11) -0.013(8) 0.030(7) -0.011(7)
C26 0.039(7) 0.070(11) 0.109(11) -0.018(12) 0.004(9) -0.009(10)
C27 0.045(7) 0.077(9) 0.076(7) -0.015(8) 0.001(5) -0.014(8)
C23A 0.048(6) 0.067(6) 0.070(6) 0.009(5) 0.008(5) -0.004(5)
C24A 0.052(6) 0.089(7) 0.084(8) -0.005(6) 0.014(6) -0.012(5)
C25A 0.049(9) 0.127(14) 0.068(10) -0.003(8) 0.006(7) 0.010(8)
C26A 0.055(7) 0.114(11) 0.060(7) 0.008(7) -0.007(6) 0.025(9)
C27A 0.060(7) 0.072(7) 0.052(6) 0.002(6) -0.002(5) 0.010(6)

_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 C21 2.028(5) . ?
Fe1 C18 2.031(5) . ?
Fe1 C19 2.034(5) . ?
Fe1 C20 2.037(5) . ?
Fe1 C16 2.038(5) . ?
Fe1 C13 2.040(5) . ?
Fe1 C14 2.043(5) . ?
Fe1 C17 2.045(6) . ?
Fe1 C15 2.048(5) . ?
Fe1 C12 2.053(5) . ?
B1 F2 1.359(7) . ?
B1 F1 1.381(8) . ?
B1 N1 1.531(8) . ?
B1 N2 1.548(7) . ?
N1 C1 1.340(6) . ?
N1 C4 1.398(7) . ?
N2 C9 1.333(6) . ?
N2 C6 1.384(7) . ?
C1 C2 1.388(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(7) . ?
C5 C6 1.398(7) . ?
C5 C22 1.466(8) . ?
C6 C7 1.408(7) . ?
C7 C8 1.379(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(8) . ?
C8 C10 1.424(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.199(7) . ?
C11 C12 1.426(7) . ?
C12 C16 1.414(8) . ?
C12 C13 1.420(7) . ?
C13 C14 1.407(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.427(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.393(8) . ?
C17 C18 1.397(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.241(15) . ?
C22 C27A 1.372(13) . ?
C22 C23A 1.398(11) . ?
C22 C23 1.701(13) . ?
C23 C24 1.363(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.35(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C23A C24A 1.376(14) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.37(2) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.36(2) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.396(19) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?

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
C21 Fe1 C18 66.9(2) . . ?
C21 Fe1 C19 67.6(2) . . ?
C18 Fe1 C19 40.1(2) . . ?
C21 Fe1 C20 40.5(2) . . ?
C18 Fe1 C20 67.2(2) . . ?
C19 Fe1 C20 40.2(2) . . ?
C21 Fe1 C16 125.8(3) . . ?
C18 Fe1 C16 156.5(3) . . ?
C19 Fe1 C16 121.6(3) . . ?
C20 Fe1 C16 108.5(3) . . ?
C21 Fe1 C13 122.5(2) . . ?
C18 Fe1 C13 124.8(3) . . ?
C19 Fe1 C13 160.6(2) . . ?
C20 Fe1 C13 157.9(2) . . ?
C16 Fe1 C13 68.1(2) . . ?
C21 Fe1 C14 157.0(3) . . ?
C18 Fe1 C14 108.0(2) . . ?
C19 Fe1 C14 124.1(2) . . ?
C20 Fe1 C14 160.6(2) . . ?
C16 Fe1 C14 68.0(2) . . ?
C13 Fe1 C14 40.30(19) . . ?
C21 Fe1 C17 40.0(2) . . ?
C18 Fe1 C17 40.1(2) . . ?
C19 Fe1 C17 67.8(2) . . ?
C20 Fe1 C17 67.8(2) . . ?
C16 Fe1 C17 161.9(3) . . ?
C13 Fe1 C17 108.2(2) . . ?
C14 Fe1 C17 121.5(3) . . ?
C21 Fe1 C15 161.4(3) . . ?
C18 Fe1 C15 121.6(2) . . ?
C19 Fe1 C15 107.3(2) . . ?
C20 Fe1 C15 124.2(3) . . ?
C16 Fe1 C15 40.2(2) . . ?
C13 Fe1 C15 68.3(2) . . ?
C14 Fe1 C15 40.8(2) . . ?
C17 Fe1 C15 156.7(3) . . ?
C21 Fe1 C12 109.3(2) . . ?
C18 Fe1 C12 161.6(3) . . ?
C19 Fe1 C12 157.1(3) . . ?
C20 Fe1 C12 122.6(2) . . ?
C16 Fe1 C12 40.4(2) . . ?
C13 Fe1 C12 40.6(2) . . ?
C14 Fe1 C12 67.9(2) . . ?
C17 Fe1 C12 125.4(2) . . ?
C15 Fe1 C12 68.0(2) . . ?
F2 B1 F1 110.5(6) . . ?
F2 B1 N1 111.6(5) . . ?
F1 B1 N1 110.2(5) . . ?
F2 B1 N2 109.3(5) . . ?
F1 B1 N2 109.0(5) . . ?
N1 B1 N2 106.3(5) . . ?
C1 N1 C4 107.3(4) . . ?
C1 N1 B1 126.5(5) . . ?
C4 N1 B1 126.2(4) . . ?
C9 N2 C6 108.3(5) . . ?
C9 N2 B1 126.0(5) . . ?
C6 N2 B1 125.7(4) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 106.9(5) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C3 C4 N1 107.7(5) . . ?
C3 C4 C5 132.1(6) . . ?
N1 C4 C5 120.2(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C22 119.4(5) . . ?
C4 C5 C22 120.2(5) . . ?
N2 C6 C5 121.1(5) . . ?
N2 C6 C7 107.6(5) . . ?
C5 C6 C7 131.3(6) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 C10 128.7(6) . . ?
C9 C8 C10 125.2(6) . . ?
N2 C9 C8 110.2(5) . . ?
N2 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C11 C10 C8 178.8(6) . . ?
C10 C11 C12 178.1(6) . . ?
C16 C12 C13 107.4(5) . . ?
C16 C12 C11 127.1(5) . . ?
C13 C12 C11 125.5(5) . . ?
C16 C12 Fe1 69.2(3) . . ?
C13 C12 Fe1 69.2(3) . . ?
C11 C12 Fe1 126.4(4) . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 Fe1 70.0(3) . . ?
C12 C13 Fe1 70.2(3) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Fe1 C13 H13 125.5 . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 Fe1 69.7(3) . . ?
C15 C14 Fe1 69.7(3) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 126.1 . . ?
C16 C15 C14 107.4(5) . . ?
C16 C15 Fe1 69.6(3) . . ?
C14 C15 Fe1 69.4(3) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Fe1 C15 H15 126.3 . . ?
C15 C16 C12 108.9(6) . . ?
C15 C16 Fe1 70.3(3) . . ?
C12 C16 Fe1 70.4(3) . . ?
C15 C16 H16 125.5 . . ?
C12 C16 H16 125.5 . . ?
Fe1 C16 H16 125.4 . . ?
C21 C17 C18 106.7(6) . . ?
C21 C17 Fe1 69.3(3) . . ?
C18 C17 Fe1 69.4(3) . . ?
C21 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C17 109.3(5) . . ?
C19 C18 Fe1 70.1(3) . . ?
C17 C18 Fe1 70.5(3) . . ?
C19 C18 H18 125.3 . . ?
C17 C18 H18 125.3 . . ?
Fe1 C18 H18 125.7 . . ?
C18 C19 C20 107.6(5) . . ?
C18 C19 Fe1 69.9(3) . . ?
C20 C19 Fe1 70.0(3) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe1 C19 H19 125.5 . . ?
C19 C20 C21 107.4(6) . . ?
C19 C20 Fe1 69.8(3) . . ?
C21 C20 Fe1 69.4(3) . . ?
C19 C20 H20 126.3 . . ?
C21 C20 H20 126.3 . . ?
Fe1 C20 H20 126.0 . . ?
C17 C21 C20 109.0(5) . . ?
C17 C21 Fe1 70.7(3) . . ?
C20 C21 Fe1 70.1(3) . . ?
C17 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
Fe1 C21 H21 125.3 . . ?
C27 C22 C27A 36.7(6) . . ?
C27 C22 C23A 83.7(9) . . ?
C27A C22 C23A 118.4(9) . . ?
C27 C22 C5 136.8(9) . . ?
C27A C22 C5 118.0(7) . . ?
C23A C22 C5 117.9(6) . . ?
C27 C22 C23 109.0(9) . . ?
C27A C22 C23 107.1(7) . . ?
C23A C22 C23 71.8(5) . . ?
C5 C22 C23 113.2(6) . . ?
C24 C23 C22 118.7(11) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.9(13) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 123.0(15) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C22 C27 C26 131.2(18) . . ?
C22 C27 H27 114.4 . . ?
C26 C27 H27 114.4 . . ?
C24A C23A C22 118.0(10) . . ?
C24A C23A H23A 121.0 . . ?
C22 C23A H23A 121.0 . . ?
C25A C24A C23A 122.6(12) . . ?
C25A C24A H24A 118.7 . . ?
C23A C24A H24A 118.7 . . ?
C26A C25A C24A 118.4(15) . . ?
C26A C25A H25A 120.8 . . ?
C24A C25A H25A 120.8 . . ?
C25A C26A C27A 120.2(15) . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A H26A 119.9 . . ?
C22 C27A C26A 119.8(12) . . ?
C22 C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 B1 N1 C1 57.8(8) . . . . ?
F1 B1 N1 C1 -65.2(7) . . . . ?
N2 B1 N1 C1 176.9(4) . . . . ?
F2 B1 N1 C4 -124.2(5) . . . . ?
F1 B1 N1 C4 112.7(6) . . . . ?
N2 B1 N1 C4 -5.2(8) . . . . ?
F2 B1 N2 C9 -55.3(8) . . . . ?
F1 B1 N2 C9 65.4(7) . . . . ?
N1 B1 N2 C9 -175.8(4) . . . . ?
F2 B1 N2 C6 126.8(5) . . . . ?
F1 B1 N2 C6 -112.4(6) . . . . ?
N1 B1 N2 C6 6.3(7) . . . . ?
C4 N1 C1 C2 -0.3(6) . . . . ?
B1 N1 C1 C2 177.9(5) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C2 C3 C4 C5 -179.9(5) . . . . ?
C1 N1 C4 C3 -0.2(5) . . . . ?
B1 N1 C4 C3 -178.5(5) . . . . ?
C1 N1 C4 C5 -179.7(4) . . . . ?
B1 N1 C4 C5 2.1(8) . . . . ?
C3 C4 C5 C6 -178.2(5) . . . . ?
N1 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 C22 -3.1(8) . . . . ?
N1 C4 C5 C22 176.2(5) . . . . ?
C9 N2 C6 C5 177.6(5) . . . . ?
B1 N2 C6 C5 -4.3(8) . . . . ?
C9 N2 C6 C7 -0.9(5) . . . . ?
B1 N2 C6 C7 177.3(5) . . . . ?
C4 C5 C6 N2 0.0(7) . . . . ?
C22 C5 C6 N2 -175.2(5) . . . . ?
C4 C5 C6 C7 178.0(5) . . . . ?
C22 C5 C6 C7 2.8(8) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -177.5(5) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 C7 C8 C10 179.4(5) . . . . ?
C6 N2 C9 C8 0.7(6) . . . . ?
B1 N2 C9 C8 -177.4(5) . . . . ?
C7 C8 C9 N2 -0.3(6) . . . . ?
C10 C8 C9 N2 -180.0(5) . . . . ?
C7 C8 C10 C11 98(39) . . . . ?
C9 C8 C10 C11 -83(40) . . . . ?
C8 C10 C11 C12 22(54) . . . . ?
C10 C11 C12 C16 64(21) . . . . ?
C10 C11 C12 C13 -117(21) . . . . ?
C10 C11 C12 Fe1 154(21) . . . . ?
C21 Fe1 C12 C16 123.0(4) . . . . ?
C18 Fe1 C12 C16 -162.2(6) . . . . ?
C19 Fe1 C12 C16 45.1(7) . . . . ?
C20 Fe1 C12 C16 80.2(4) . . . . ?
C13 Fe1 C12 C16 -119.1(5) . . . . ?
C14 Fe1 C12 C16 -81.4(4) . . . . ?
C17 Fe1 C12 C16 164.7(4) . . . . ?
C15 Fe1 C12 C16 -37.2(4) . . . . ?
C21 Fe1 C12 C13 -117.9(4) . . . . ?
C18 Fe1 C12 C13 -43.1(8) . . . . ?
C19 Fe1 C12 C13 164.2(5) . . . . ?
C20 Fe1 C12 C13 -160.7(3) . . . . ?
C16 Fe1 C12 C13 119.1(5) . . . . ?
C14 Fe1 C12 C13 37.7(3) . . . . ?
C17 Fe1 C12 C13 -76.2(4) . . . . ?
C15 Fe1 C12 C13 81.9(3) . . . . ?
C21 Fe1 C12 C11 1.6(6) . . . . ?
C18 Fe1 C12 C11 76.4(9) . . . . ?
C19 Fe1 C12 C11 -76.3(8) . . . . ?
C20 Fe1 C12 C11 -41.2(6) . . . . ?
C16 Fe1 C12 C11 -121.4(7) . . . . ?
C13 Fe1 C12 C11 119.5(7) . . . . ?
C14 Fe1 C12 C11 157.2(6) . . . . ?
C17 Fe1 C12 C11 43.3(6) . . . . ?
C15 Fe1 C12 C11 -158.6(6) . . . . ?
C16 C12 C13 C14 -1.1(6) . . . . ?
C11 C12 C13 C14 179.5(5) . . . . ?
Fe1 C12 C13 C14 -59.9(3) . . . . ?
C16 C12 C13 Fe1 58.9(4) . . . . ?
C11 C12 C13 Fe1 -120.6(5) . . . . ?
C21 Fe1 C13 C14 -159.3(4) . . . . ?
C18 Fe1 C13 C14 -76.3(4) . . . . ?
C19 Fe1 C13 C14 -42.6(8) . . . . ?
C20 Fe1 C13 C14 166.5(6) . . . . ?
C16 Fe1 C13 C14 81.3(4) . . . . ?
C17 Fe1 C13 C14 -117.6(4) . . . . ?
C15 Fe1 C13 C14 37.9(3) . . . . ?
C12 Fe1 C13 C14 118.9(5) . . . . ?
C21 Fe1 C13 C12 81.8(4) . . . . ?
C18 Fe1 C13 C12 164.8(3) . . . . ?
C19 Fe1 C13 C12 -161.5(6) . . . . ?
C20 Fe1 C13 C12 47.6(8) . . . . ?
C16 Fe1 C13 C12 -37.6(3) . . . . ?
C14 Fe1 C13 C12 -118.9(5) . . . . ?
C17 Fe1 C13 C12 123.5(3) . . . . ?
C15 Fe1 C13 C12 -81.0(4) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
Fe1 C13 C14 C15 -59.4(4) . . . . ?
C12 C13 C14 Fe1 60.1(3) . . . . ?
C21 Fe1 C14 C13 49.7(7) . . . . ?
C18 Fe1 C14 C13 122.9(4) . . . . ?
C19 Fe1 C14 C13 164.2(3) . . . . ?
C20 Fe1 C14 C13 -164.7(7) . . . . ?
C16 Fe1 C14 C13 -81.7(4) . . . . ?
C17 Fe1 C14 C13 81.0(4) . . . . ?
C15 Fe1 C14 C13 -119.3(5) . . . . ?
C12 Fe1 C14 C13 -37.9(3) . . . . ?
C21 Fe1 C14 C15 169.0(5) . . . . ?
C18 Fe1 C14 C15 -117.8(4) . . . . ?
C19 Fe1 C14 C15 -76.5(4) . . . . ?
C20 Fe1 C14 C15 -45.4(9) . . . . ?
C16 Fe1 C14 C15 37.6(3) . . . . ?
C13 Fe1 C14 C15 119.3(5) . . . . ?
C17 Fe1 C14 C15 -159.7(3) . . . . ?
C12 Fe1 C14 C15 81.4(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
Fe1 C14 C15 C16 -59.4(4) . . . . ?
C13 C14 C15 Fe1 59.4(3) . . . . ?
C21 Fe1 C15 C16 -47.7(9) . . . . ?
C18 Fe1 C15 C16 -160.2(4) . . . . ?
C19 Fe1 C15 C16 -118.7(4) . . . . ?
C20 Fe1 C15 C16 -77.8(4) . . . . ?
C13 Fe1 C15 C16 81.4(4) . . . . ?
C14 Fe1 C15 C16 118.8(5) . . . . ?
C17 Fe1 C15 C16 167.2(5) . . . . ?
C12 Fe1 C15 C16 37.5(4) . . . . ?
C21 Fe1 C15 C14 -166.4(6) . . . . ?
C18 Fe1 C15 C14 81.0(4) . . . . ?
C19 Fe1 C15 C14 122.5(3) . . . . ?
C20 Fe1 C15 C14 163.4(3) . . . . ?
C16 Fe1 C15 C14 -118.8(5) . . . . ?
C13 Fe1 C15 C14 -37.4(3) . . . . ?
C17 Fe1 C15 C14 48.4(7) . . . . ?
C12 Fe1 C15 C14 -81.3(3) . . . . ?
C14 C15 C16 C12 -0.7(6) . . . . ?
Fe1 C15 C16 C12 -60.0(4) . . . . ?
C14 C15 C16 Fe1 59.3(4) . . . . ?
C13 C12 C16 C15 1.1(6) . . . . ?
C11 C12 C16 C15 -179.5(5) . . . . ?
Fe1 C12 C16 C15 59.9(4) . . . . ?
C13 C12 C16 Fe1 -58.9(3) . . . . ?
C11 C12 C16 Fe1 120.6(5) . . . . ?
C21 Fe1 C16 C15 163.1(4) . . . . ?
C18 Fe1 C16 C15 46.4(8) . . . . ?
C19 Fe1 C16 C15 79.3(4) . . . . ?
C20 Fe1 C16 C15 121.5(4) . . . . ?
C13 Fe1 C16 C15 -81.8(4) . . . . ?
C14 Fe1 C16 C15 -38.2(3) . . . . ?
C17 Fe1 C16 C15 -163.5(7) . . . . ?
C12 Fe1 C16 C15 -119.6(5) . . . . ?
C21 Fe1 C16 C12 -77.4(4) . . . . ?
C18 Fe1 C16 C12 166.0(5) . . . . ?
C19 Fe1 C16 C12 -161.1(3) . . . . ?
C20 Fe1 C16 C12 -118.9(4) . . . . ?
C13 Fe1 C16 C12 37.8(3) . . . . ?
C14 Fe1 C16 C12 81.4(3) . . . . ?
C17 Fe1 C16 C12 -44.0(9) . . . . ?
C15 Fe1 C16 C12 119.6(5) . . . . ?
C18 Fe1 C17 C21 118.0(5) . . . . ?
C19 Fe1 C17 C21 81.1(4) . . . . ?
C20 Fe1 C17 C21 37.6(3) . . . . ?
C16 Fe1 C17 C21 -44.0(9) . . . . ?
C13 Fe1 C17 C21 -119.2(4) . . . . ?
C14 Fe1 C17 C21 -161.5(3) . . . . ?
C15 Fe1 C17 C21 163.5(5) . . . . ?
C12 Fe1 C17 C21 -77.5(4) . . . . ?
C21 Fe1 C17 C18 -118.0(5) . . . . ?
C19 Fe1 C17 C18 -37.0(4) . . . . ?
C20 Fe1 C17 C18 -80.5(4) . . . . ?
C16 Fe1 C17 C18 -162.0(7) . . . . ?
C13 Fe1 C17 C18 122.7(4) . . . . ?
C14 Fe1 C17 C18 80.5(4) . . . . ?
C15 Fe1 C17 C18 45.5(8) . . . . ?
C12 Fe1 C17 C18 164.4(4) . . . . ?
C21 C17 C18 C19 -0.1(6) . . . . ?
Fe1 C17 C18 C19 59.5(4) . . . . ?
C21 C17 C18 Fe1 -59.6(4) . . . . ?
C21 Fe1 C18 C19 -82.1(4) . . . . ?
C20 Fe1 C18 C19 -38.0(3) . . . . ?
C16 Fe1 C18 C19 46.0(7) . . . . ?
C13 Fe1 C18 C19 163.3(3) . . . . ?
C14 Fe1 C18 C19 122.0(4) . . . . ?
C17 Fe1 C18 C19 -120.1(5) . . . . ?
C15 Fe1 C18 C19 79.2(4) . . . . ?
C12 Fe1 C18 C19 -163.9(6) . . . . ?
C21 Fe1 C18 C17 38.1(4) . . . . ?
C19 Fe1 C18 C17 120.1(5) . . . . ?
C20 Fe1 C18 C17 82.2(4) . . . . ?
C16 Fe1 C18 C17 166.1(5) . . . . ?
C13 Fe1 C18 C17 -76.5(4) . . . . ?
C14 Fe1 C18 C17 -117.9(4) . . . . ?
C15 Fe1 C18 C17 -160.7(4) . . . . ?
C12 Fe1 C18 C17 -43.8(8) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
Fe1 C18 C19 C20 60.2(4) . . . . ?
C17 C18 C19 Fe1 -59.8(4) . . . . ?
C21 Fe1 C19 C18 80.3(4) . . . . ?
C20 Fe1 C19 C18 118.4(5) . . . . ?
C16 Fe1 C19 C18 -160.4(4) . . . . ?
C13 Fe1 C19 C18 -45.1(8) . . . . ?
C14 Fe1 C19 C18 -77.0(4) . . . . ?
C17 Fe1 C19 C18 37.0(3) . . . . ?
C15 Fe1 C19 C18 -118.8(4) . . . . ?
C12 Fe1 C19 C18 167.0(5) . . . . ?
C21 Fe1 C19 C20 -38.1(4) . . . . ?
C18 Fe1 C19 C20 -118.4(5) . . . . ?
C16 Fe1 C19 C20 81.2(4) . . . . ?
C13 Fe1 C19 C20 -163.5(6) . . . . ?
C14 Fe1 C19 C20 164.6(4) . . . . ?
C17 Fe1 C19 C20 -81.4(4) . . . . ?
C15 Fe1 C19 C20 122.8(4) . . . . ?
C12 Fe1 C19 C20 48.6(7) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
Fe1 C19 C20 C21 59.5(4) . . . . ?
C18 C19 C20 Fe1 -60.1(4) . . . . ?
C21 Fe1 C20 C19 118.6(5) . . . . ?
C18 Fe1 C20 C19 37.9(4) . . . . ?
C16 Fe1 C20 C19 -117.4(4) . . . . ?
C13 Fe1 C20 C19 165.4(6) . . . . ?
C14 Fe1 C20 C19 -41.5(9) . . . . ?
C17 Fe1 C20 C19 81.4(4) . . . . ?
C15 Fe1 C20 C19 -75.8(4) . . . . ?
C12 Fe1 C20 C19 -159.8(4) . . . . ?
C18 Fe1 C20 C21 -80.7(4) . . . . ?
C19 Fe1 C20 C21 -118.6(5) . . . . ?
C16 Fe1 C20 C21 124.0(4) . . . . ?
C13 Fe1 C20 C21 46.9(8) . . . . ?
C14 Fe1 C20 C21 -160.1(7) . . . . ?
C17 Fe1 C20 C21 -37.1(4) . . . . ?
C15 Fe1 C20 C21 165.7(4) . . . . ?
C12 Fe1 C20 C21 81.7(4) . . . . ?
C18 C17 C21 C20 -0.3(7) . . . . ?
Fe1 C17 C21 C20 -59.9(4) . . . . ?
C18 C17 C21 Fe1 59.6(4) . . . . ?
C19 C20 C21 C17 0.5(6) . . . . ?
Fe1 C20 C21 C17 60.3(4) . . . . ?
C19 C20 C21 Fe1 -59.7(4) . . . . ?
C18 Fe1 C21 C17 -38.1(4) . . . . ?
C19 Fe1 C21 C17 -81.8(4) . . . . ?
C20 Fe1 C21 C17 -119.5(5) . . . . ?
C16 Fe1 C21 C17 164.6(4) . . . . ?
C13 Fe1 C21 C17 79.5(4) . . . . ?
C14 Fe1 C21 C17 43.7(7) . . . . ?
C15 Fe1 C21 C17 -159.4(6) . . . . ?
C12 Fe1 C21 C17 122.5(4) . . . . ?
C18 Fe1 C21 C20 81.4(4) . . . . ?
C19 Fe1 C21 C20 37.8(4) . . . . ?
C16 Fe1 C21 C20 -75.9(4) . . . . ?
C13 Fe1 C21 C20 -161.0(4) . . . . ?
C14 Fe1 C21 C20 163.2(5) . . . . ?
C17 Fe1 C21 C20 119.5(5) . . . . ?
C15 Fe1 C21 C20 -39.9(9) . . . . ?
C12 Fe1 C21 C20 -118.0(4) . . . . ?
C6 C5 C22 C27 64.0(13) . . . . ?
C4 C5 C22 C27 -111.2(13) . . . . ?
C6 C5 C22 C27A 104.5(8) . . . . ?
C4 C5 C22 C27A -70.7(9) . . . . ?
C6 C5 C22 C23A -48.5(8) . . . . ?
C4 C5 C22 C23A 136.4(6) . . . . ?
C6 C5 C22 C23 -129.4(5) . . . . ?
C4 C5 C22 C23 55.4(6) . . . . ?
C27 C22 C23 C24 -7.9(10) . . . . ?
C27A C22 C23 C24 -46.5(10) . . . . ?
C23A C22 C23 C24 68.5(8) . . . . ?
C5 C22 C23 C24 -178.2(7) . . . . ?
C22 C23 C24 C25 2.3(12) . . . . ?
C23 C24 C25 C26 0.2(19) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C27A C22 C27 C26 106(2) . . . . ?
C23A C22 C27 C26 -55.7(18) . . . . ?
C5 C22 C27 C26 179.6(14) . . . . ?
C23 C22 C27 C26 13(2) . . . . ?
C25 C26 C27 C22 -11(3) . . . . ?
C27 C22 C23A C24A 27.6(10) . . . . ?
C27A C22 C23A C24A 15.2(11) . . . . ?
C5 C22 C23A C24A 168.1(7) . . . . ?
C23 C22 C23A C24A -84.8(8) . . . . ?
C22 C23A C24A C25A -2.2(15) . . . . ?
C23A C24A C25A C26A -7(2) . . . . ?
C24A C25A C26A C27A 4(3) . . . . ?
C27 C22 C27A C26A -39.7(16) . . . . ?
C23A C22 C27A C26A -18.7(15) . . . . ?
C5 C22 C27A C26A -171.6(10) . . . . ?
C23 C22 C27A C26A 59.4(14) . . . . ?
C25A C26A C27A C22 9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068


data_rm025
_database_code_depnum_ccdc_archive 'CCDC 888338'
#TrackingRef 'rm025.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 B F2 Fe N2'
_chemical_formula_weight         452.08

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/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                   10.7269(5)
_cell_length_b                   7.6282(4)
_cell_length_c                   24.6682(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.154(4)
_cell_angle_gamma                90.00
_cell_volume                     1986.91(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4812
_cell_measurement_theta_min      3.1475
_cell_measurement_theta_max      32.5516

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_T_max  0.9039
_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            13949
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3488
_reflns_number_gt                2957
_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^+0.7117P] 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         3488
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 -0.36216(3) -0.47597(4) 0.142363(14) 0.01976(12) Uani 1 1 d . . .
B1 B 0.1257(3) -0.2434(3) 0.02555(12) 0.0227(6) Uani 1 1 d . . .
F1 F 0.07593(13) -0.26558(18) -0.02953(6) 0.0316(4) Uani 1 1 d . . .
F2 F 0.19599(13) -0.39149(17) 0.04465(6) 0.0302(3) Uani 1 1 d . . .
N1 N 0.21071(18) -0.0792(2) 0.03489(8) 0.0222(4) Uani 1 1 d . . .
N2 N 0.01889(18) -0.2130(2) 0.05965(8) 0.0220(4) Uani 1 1 d . . .
C1 C 0.3086(2) -0.0409(3) 0.00948(11) 0.0267(6) Uani 1 1 d . . .
H1 H 0.3294 -0.1036 -0.0210 0.032 Uiso 1 1 calc R . .
C2 C 0.3749(2) 0.1031(3) 0.03404(11) 0.0290(6) Uani 1 1 d . . .
H2 H 0.4473 0.1558 0.0235 0.035 Uiso 1 1 calc R . .
C3 C 0.3154(2) 0.1551(3) 0.07682(11) 0.0265(6) Uani 1 1 d . . .
H3 H 0.3399 0.2500 0.1013 0.032 Uiso 1 1 calc R . .
C4 C 0.2119(2) 0.0417(3) 0.07741(10) 0.0216(5) Uani 1 1 d . . .
C5 C 0.1168(2) 0.0385(3) 0.11015(10) 0.0207(5) Uani 1 1 d . . .
C6 C 0.0214(2) -0.0867(3) 0.10107(10) 0.0213(5) Uani 1 1 d . . .
C7 C -0.0937(2) -0.1030(3) 0.12156(10) 0.0203(5) Uani 1 1 d . . .
H7 H -0.1181 -0.0345 0.1501 0.024 Uiso 1 1 calc R . .
C8 C -0.1642(2) -0.2360(3) 0.09281(10) 0.0204(5) Uani 1 1 d . . .
C9 C -0.0906(2) -0.3002(3) 0.05499(10) 0.0230(5) Uani 1 1 d . . .
H9 H -0.1156 -0.3928 0.0296 0.028 Uiso 1 1 calc R . .
C10 C 0.1161(2) 0.1734(3) 0.15376(10) 0.0231(5) Uani 1 1 d . . .
C11 C 0.1221(2) 0.3517(3) 0.14090(11) 0.0277(6) Uani 1 1 d . . .
H11 H 0.1273 0.3872 0.1044 0.033 Uiso 1 1 calc R . .
C12 C 0.1206(3) 0.4756(3) 0.18167(13) 0.0372(7) Uani 1 1 d . . .
H12 H 0.1239 0.5967 0.1730 0.045 Uiso 1 1 calc R . .
C13 C 0.1142(3) 0.4246(4) 0.23492(13) 0.0415(7) Uani 1 1 d . . .
H13 H 0.1141 0.5107 0.2628 0.050 Uiso 1 1 calc R . .
C14 C 0.1081(3) 0.2488(4) 0.24772(12) 0.0396(7) Uani 1 1 d . . .
H14 H 0.1037 0.2139 0.2843 0.048 Uiso 1 1 calc R . .
C15 C 0.1084(2) 0.1236(3) 0.20699(11) 0.0297(6) Uani 1 1 d . . .
H15 H 0.1034 0.0028 0.2157 0.036 Uiso 1 1 calc R . .
C16 C -0.2941(2) -0.2906(3) 0.09456(10) 0.0207(5) Uani 1 1 d . . .
C17 C -0.3798(2) -0.2138(3) 0.12618(10) 0.0241(5) Uani 1 1 d . . .
H17 H -0.3601 -0.1228 0.1526 0.029 Uiso 1 1 calc R . .
C18 C -0.4993(2) -0.2973(3) 0.11123(10) 0.0258(6) Uani 1 1 d . . .
H18 H -0.5739 -0.2703 0.1254 0.031 Uiso 1 1 calc R . .
C19 C -0.4878(2) -0.4280(3) 0.07148(10) 0.0263(6) Uani 1 1 d . . .
H19 H -0.5531 -0.5044 0.0545 0.032 Uiso 1 1 calc R . .
C20 C -0.3617(2) -0.4246(3) 0.06146(10) 0.0241(5) Uani 1 1 d . . .
H20 H -0.3279 -0.4992 0.0368 0.029 Uiso 1 1 calc R . .
C21 C -0.3380(3) -0.5185(4) 0.22542(11) 0.0378(7) Uani 1 1 d . . .
H21 H -0.3551 -0.4373 0.2524 0.045 Uiso 1 1 calc R . .
C22 C -0.4239(3) -0.6402(3) 0.19759(12) 0.0383(7) Uani 1 1 d . . .
H22 H -0.5090 -0.6564 0.2025 0.046 Uiso 1 1 calc R . .
C23 C -0.3615(3) -0.7352(3) 0.16076(13) 0.0424(8) Uani 1 1 d . . .
H23 H -0.3975 -0.8258 0.1365 0.051 Uiso 1 1 calc R . .
C24 C -0.2354(3) -0.6705(4) 0.16659(13) 0.0449(8) Uani 1 1 d . . .
H24 H -0.1717 -0.7097 0.1471 0.054 Uiso 1 1 calc R . .
C25 C -0.2230(3) -0.5366(4) 0.20691(12) 0.0394(7) Uani 1 1 d . . .
H25 H -0.1486 -0.4700 0.2193 0.047 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 0.0181(2) 0.0196(2) 0.0219(2) 0.00178(13) 0.00430(14) -0.00063(13)
B1 0.0220(14) 0.0223(14) 0.0258(15) -0.0001(11) 0.0096(12) -0.0002(11)
F1 0.0304(8) 0.0375(8) 0.0278(8) -0.0050(6) 0.0079(7) -0.0045(6)
F2 0.0258(8) 0.0239(7) 0.0433(9) 0.0032(6) 0.0123(7) 0.0029(6)
N1 0.0188(10) 0.0239(10) 0.0253(11) 0.0026(9) 0.0077(9) -0.0011(8)
N2 0.0203(10) 0.0201(10) 0.0264(11) -0.0017(8) 0.0067(9) -0.0020(8)
C1 0.0225(13) 0.0322(14) 0.0281(14) 0.0047(11) 0.0121(11) 0.0032(11)
C2 0.0214(13) 0.0297(14) 0.0384(16) 0.0067(11) 0.0119(12) -0.0027(11)
C3 0.0216(13) 0.0237(13) 0.0349(15) 0.0032(11) 0.0071(11) -0.0038(10)
C4 0.0211(12) 0.0189(12) 0.0248(13) 0.0020(10) 0.0038(10) -0.0009(10)
C5 0.0178(12) 0.0198(12) 0.0244(13) 0.0037(10) 0.0032(10) 0.0000(9)
C6 0.0203(12) 0.0198(12) 0.0242(13) -0.0009(10) 0.0055(10) -0.0004(10)
C7 0.0203(12) 0.0191(12) 0.0228(13) 0.0009(9) 0.0072(10) -0.0006(9)
C8 0.0211(12) 0.0183(12) 0.0227(13) 0.0032(9) 0.0061(10) -0.0007(9)
C9 0.0200(12) 0.0175(12) 0.0318(14) -0.0018(10) 0.0052(11) -0.0037(9)
C10 0.0149(12) 0.0255(13) 0.0289(14) -0.0014(10) 0.0038(10) -0.0034(10)
C11 0.0245(13) 0.0254(14) 0.0333(15) 0.0003(11) 0.0056(12) -0.0045(10)
C12 0.0327(16) 0.0289(15) 0.0492(19) -0.0103(13) 0.0054(13) -0.0038(12)
C13 0.0308(16) 0.0472(18) 0.0456(19) -0.0229(14) 0.0044(14) -0.0045(13)
C14 0.0350(16) 0.059(2) 0.0261(15) -0.0063(13) 0.0077(13) -0.0067(14)
C15 0.0276(14) 0.0331(14) 0.0290(15) 0.0007(11) 0.0061(12) -0.0045(11)
C16 0.0203(12) 0.0205(12) 0.0220(13) 0.0042(9) 0.0059(10) -0.0012(9)
C17 0.0241(13) 0.0182(12) 0.0317(14) 0.0026(10) 0.0096(11) 0.0022(10)
C18 0.0183(12) 0.0299(14) 0.0309(14) 0.0089(11) 0.0085(11) 0.0024(10)
C19 0.0219(13) 0.0337(14) 0.0225(13) 0.0059(11) 0.0014(11) -0.0079(11)
C20 0.0252(13) 0.0273(13) 0.0205(13) 0.0000(10) 0.0059(11) -0.0042(10)
C21 0.0463(18) 0.0439(17) 0.0214(14) 0.0066(12) 0.0012(13) 0.0044(14)
C22 0.0364(16) 0.0397(16) 0.0395(17) 0.0182(13) 0.0089(13) -0.0029(13)
C23 0.058(2) 0.0177(14) 0.0469(18) 0.0088(12) -0.0027(15) -0.0002(13)
C24 0.0449(18) 0.0387(17) 0.054(2) 0.0192(14) 0.0154(15) 0.0233(14)
C25 0.0329(16) 0.0401(17) 0.0394(17) 0.0158(13) -0.0096(14) -0.0009(13)

_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 C23 2.029(3) . ?
Fe1 C24 2.030(3) . ?
Fe1 C20 2.035(2) . ?
Fe1 C25 2.035(3) . ?
Fe1 C17 2.041(2) . ?
Fe1 C19 2.043(2) . ?
Fe1 C21 2.045(3) . ?
Fe1 C22 2.045(3) . ?
Fe1 C18 2.052(2) . ?
Fe1 C16 2.056(2) . ?
B1 F1 1.380(3) . ?
B1 F2 1.393(3) . ?
B1 N1 1.543(3) . ?
B1 N2 1.554(3) . ?
N1 C1 1.347(3) . ?
N1 C4 1.395(3) . ?
N2 C9 1.337(3) . ?
N2 C6 1.401(3) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.490(3) . ?
C6 C7 1.419(3) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(3) . ?
C8 C16 1.463(3) . ?
C9 H9 0.9500 . ?
C10 C15 1.383(4) . ?
C10 C11 1.401(3) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.424(3) . ?
C16 C17 1.432(3) . ?
C17 C18 1.420(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.396(4) . ?
C21 C22 1.400(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(4) . ?
C24 H24 0.9500 . ?
C25 H25 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
C23 Fe1 C24 41.06(12) . . ?
C23 Fe1 C20 113.99(12) . . ?
C24 Fe1 C20 108.18(12) . . ?
C23 Fe1 C25 68.30(11) . . ?
C24 Fe1 C25 40.76(12) . . ?
C20 Fe1 C25 133.08(11) . . ?
C23 Fe1 C17 174.36(12) . . ?
C24 Fe1 C17 143.87(11) . . ?
C20 Fe1 C17 68.64(10) . . ?
C25 Fe1 C17 113.93(11) . . ?
C23 Fe1 C19 109.97(11) . . ?
C24 Fe1 C19 133.55(12) . . ?
C20 Fe1 C19 40.68(10) . . ?
C25 Fe1 C19 172.95(12) . . ?
C17 Fe1 C19 68.47(10) . . ?
C23 Fe1 C21 68.06(12) . . ?
C24 Fe1 C21 68.23(12) . . ?
C20 Fe1 C21 172.45(11) . . ?
C25 Fe1 C21 40.00(12) . . ?
C17 Fe1 C21 110.02(11) . . ?
C19 Fe1 C21 146.47(11) . . ?
C23 Fe1 C22 40.75(12) . . ?
C24 Fe1 C22 68.59(12) . . ?
C20 Fe1 C22 145.94(11) . . ?
C25 Fe1 C22 67.57(11) . . ?
C17 Fe1 C22 134.48(11) . . ?
C19 Fe1 C22 115.95(11) . . ?
C21 Fe1 C22 40.02(11) . . ?
C23 Fe1 C18 134.82(11) . . ?
C24 Fe1 C18 173.79(12) . . ?
C20 Fe1 C18 68.34(10) . . ?
C25 Fe1 C18 145.31(11) . . ?
C17 Fe1 C18 40.60(9) . . ?
C19 Fe1 C18 40.55(10) . . ?
C21 Fe1 C18 115.85(11) . . ?
C22 Fe1 C18 111.17(11) . . ?
C23 Fe1 C16 144.22(12) . . ?
C24 Fe1 C16 112.61(11) . . ?
C20 Fe1 C16 40.75(9) . . ?
C25 Fe1 C16 108.64(10) . . ?
C17 Fe1 C16 40.90(9) . . ?
C19 Fe1 C16 68.49(9) . . ?
C21 Fe1 C16 133.53(10) . . ?
C22 Fe1 C16 173.18(11) . . ?
C18 Fe1 C16 68.42(9) . . ?
F1 B1 F2 109.0(2) . . ?
F1 B1 N1 111.3(2) . . ?
F2 B1 N1 109.7(2) . . ?
F1 B1 N2 110.9(2) . . ?
F2 B1 N2 110.2(2) . . ?
N1 B1 N2 105.70(19) . . ?
C1 N1 C4 107.56(19) . . ?
C1 N1 B1 126.6(2) . . ?
C4 N1 B1 125.2(2) . . ?
C9 N2 C6 107.9(2) . . ?
C9 N2 B1 126.8(2) . . ?
C6 N2 B1 125.22(19) . . ?
N1 C1 C2 110.5(2) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 120.5(2) . . ?
N1 C4 C3 107.5(2) . . ?
C5 C4 C3 131.9(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C10 119.6(2) . . ?
C4 C5 C10 119.9(2) . . ?
C5 C6 N2 120.6(2) . . ?
C5 C6 C7 131.7(2) . . ?
N2 C6 C7 107.07(19) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 105.9(2) . . ?
C7 C8 C16 129.1(2) . . ?
C9 C8 C16 124.6(2) . . ?
N2 C9 C8 110.8(2) . . ?
N2 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
C15 C10 C11 119.7(2) . . ?
C15 C10 C5 120.3(2) . . ?
C11 C10 C5 120.1(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C20 C16 C17 107.2(2) . . ?
C20 C16 C8 125.4(2) . . ?
C17 C16 C8 127.3(2) . . ?
C20 C16 Fe1 68.84(13) . . ?
C17 C16 Fe1 69.02(13) . . ?
C8 C16 Fe1 130.50(16) . . ?
C18 C17 C16 108.2(2) . . ?
C18 C17 Fe1 70.11(13) . . ?
C16 C17 Fe1 70.08(13) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe1 C17 H17 125.5 . . ?
C19 C18 C17 108.0(2) . . ?
C19 C18 Fe1 69.39(14) . . ?
C17 C18 Fe1 69.29(13) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Fe1 C18 H18 126.9 . . ?
C20 C19 C18 108.0(2) . . ?
C20 C19 Fe1 69.33(13) . . ?
C18 C19 Fe1 70.07(14) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe1 C19 H19 126.2 . . ?
C19 C20 C16 108.5(2) . . ?
C19 C20 Fe1 69.99(14) . . ?
C16 C20 Fe1 70.42(13) . . ?
C19 C20 H20 125.7 . . ?
C16 C20 H20 125.7 . . ?
Fe1 C20 H20 125.4 . . ?
C25 C21 C22 108.5(3) . . ?
C25 C21 Fe1 69.58(16) . . ?
C22 C21 Fe1 69.99(16) . . ?
C25 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe1 C21 H21 126.3 . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 Fe1 69.99(15) . . ?
C23 C22 Fe1 68.99(16) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe1 C22 H22 126.6 . . ?
C22 C23 C24 107.8(3) . . ?
C22 C23 Fe1 70.25(15) . . ?
C24 C23 Fe1 69.53(15) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
Fe1 C23 H23 125.7 . . ?
C25 C24 C23 106.9(3) . . ?
C25 C24 Fe1 69.78(15) . . ?
C23 C24 Fe1 69.41(15) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
Fe1 C24 H24 125.8 . . ?
C21 C25 C24 108.8(3) . . ?
C21 C25 Fe1 70.42(15) . . ?
C24 C25 Fe1 69.46(15) . . ?
C21 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
Fe1 C25 H25 126.1 . . ?

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
F1 B1 N1 C1 -53.1(3) . . . . ?
F2 B1 N1 C1 67.7(3) . . . . ?
N2 B1 N1 C1 -173.6(2) . . . . ?
F1 B1 N1 C4 137.7(2) . . . . ?
F2 B1 N1 C4 -101.6(3) . . . . ?
N2 B1 N1 C4 17.2(3) . . . . ?
F1 B1 N2 C9 43.6(3) . . . . ?
F2 B1 N2 C9 -77.2(3) . . . . ?
N1 B1 N2 C9 164.3(2) . . . . ?
F1 B1 N2 C6 -136.2(2) . . . . ?
F2 B1 N2 C6 103.0(2) . . . . ?
N1 B1 N2 C6 -15.5(3) . . . . ?
C4 N1 C1 C2 -0.1(3) . . . . ?
B1 N1 C1 C2 -170.9(2) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 N1 C4 C5 177.5(2) . . . . ?
B1 N1 C4 C5 -11.5(3) . . . . ?
C1 N1 C4 C3 -0.2(3) . . . . ?
B1 N1 C4 C3 170.8(2) . . . . ?
C2 C3 C4 N1 0.4(3) . . . . ?
C2 C3 C4 C5 -176.9(2) . . . . ?
N1 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
N1 C4 C5 C10 -177.3(2) . . . . ?
C3 C4 C5 C10 -0.2(4) . . . . ?
C4 C5 C6 N2 0.7(3) . . . . ?
C10 C5 C6 N2 178.9(2) . . . . ?
C4 C5 C6 C7 -169.0(2) . . . . ?
C10 C5 C6 C7 9.2(4) . . . . ?
C9 N2 C6 C5 -171.7(2) . . . . ?
B1 N2 C6 C5 8.1(3) . . . . ?
C9 N2 C6 C7 0.2(2) . . . . ?
B1 N2 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 C8 170.4(2) . . . . ?
N2 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C16 -172.9(2) . . . . ?
C6 N2 C9 C8 -0.1(3) . . . . ?
B1 N2 C9 C8 -179.9(2) . . . . ?
C7 C8 C9 N2 -0.1(3) . . . . ?
C16 C8 C9 N2 173.5(2) . . . . ?
C6 C5 C10 C15 53.1(3) . . . . ?
C4 C5 C10 C15 -128.7(2) . . . . ?
C6 C5 C10 C11 -126.3(2) . . . . ?
C4 C5 C10 C11 51.9(3) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C5 C10 C11 C12 179.6(2) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C11 C10 C15 C14 -0.7(4) . . . . ?
C5 C10 C15 C14 179.8(2) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C7 C8 C16 C20 176.9(2) . . . . ?
C9 C8 C16 C20 4.9(4) . . . . ?
C7 C8 C16 C17 1.7(4) . . . . ?
C9 C8 C16 C17 -170.3(2) . . . . ?
C7 C8 C16 Fe1 -91.7(3) . . . . ?
C9 C8 C16 Fe1 96.3(3) . . . . ?
C23 Fe1 C16 C20 57.0(2) . . . . ?
C24 Fe1 C16 C20 91.97(17) . . . . ?
C25 Fe1 C16 C20 135.47(15) . . . . ?
C17 Fe1 C16 C20 -119.20(19) . . . . ?
C19 Fe1 C16 C20 -37.68(14) . . . . ?
C21 Fe1 C16 C20 172.85(16) . . . . ?
C22 Fe1 C16 C20 -169.3(8) . . . . ?
C18 Fe1 C16 C20 -81.42(15) . . . . ?
C23 Fe1 C16 C17 176.17(18) . . . . ?
C24 Fe1 C16 C17 -148.83(16) . . . . ?
C20 Fe1 C16 C17 119.20(19) . . . . ?
C25 Fe1 C16 C17 -105.33(16) . . . . ?
C19 Fe1 C16 C17 81.52(15) . . . . ?
C21 Fe1 C16 C17 -67.95(19) . . . . ?
C22 Fe1 C16 C17 -50.1(9) . . . . ?
C18 Fe1 C16 C17 37.77(14) . . . . ?
C23 Fe1 C16 C8 -62.1(3) . . . . ?
C24 Fe1 C16 C8 -27.1(3) . . . . ?
C20 Fe1 C16 C8 -119.0(3) . . . . ?
C25 Fe1 C16 C8 16.4(3) . . . . ?
C17 Fe1 C16 C8 121.8(3) . . . . ?
C19 Fe1 C16 C8 -156.7(3) . . . . ?
C21 Fe1 C16 C8 53.8(3) . . . . ?
C22 Fe1 C16 C8 71.6(9) . . . . ?
C18 Fe1 C16 C8 159.5(2) . . . . ?
C20 C16 C17 C18 -1.6(3) . . . . ?
C8 C16 C17 C18 174.4(2) . . . . ?
Fe1 C16 C17 C18 -60.02(16) . . . . ?
C20 C16 C17 Fe1 58.44(15) . . . . ?
C8 C16 C17 Fe1 -125.6(2) . . . . ?
C23 Fe1 C17 C18 -37.6(12) . . . . ?
C24 Fe1 C17 C18 173.1(2) . . . . ?
C20 Fe1 C17 C18 81.21(16) . . . . ?
C25 Fe1 C17 C18 -149.83(16) . . . . ?
C19 Fe1 C17 C18 37.36(15) . . . . ?
C21 Fe1 C17 C18 -106.74(17) . . . . ?
C22 Fe1 C17 C18 -68.4(2) . . . . ?
C16 Fe1 C17 C18 118.9(2) . . . . ?
C23 Fe1 C17 C16 -156.6(11) . . . . ?
C24 Fe1 C17 C16 54.1(2) . . . . ?
C20 Fe1 C17 C16 -37.72(13) . . . . ?
C25 Fe1 C17 C16 91.24(16) . . . . ?
C19 Fe1 C17 C16 -81.57(15) . . . . ?
C21 Fe1 C17 C16 134.34(15) . . . . ?
C22 Fe1 C17 C16 172.66(15) . . . . ?
C18 Fe1 C17 C16 -118.9(2) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
Fe1 C17 C18 C19 -58.73(16) . . . . ?
C16 C17 C18 Fe1 60.00(16) . . . . ?
C23 Fe1 C18 C19 -65.1(2) . . . . ?
C24 Fe1 C18 C19 -19.0(11) . . . . ?
C20 Fe1 C18 C19 37.72(14) . . . . ?
C25 Fe1 C18 C19 173.56(18) . . . . ?
C17 Fe1 C18 C19 119.7(2) . . . . ?
C21 Fe1 C18 C19 -149.15(15) . . . . ?
C22 Fe1 C18 C19 -105.61(16) . . . . ?
C16 Fe1 C18 C19 81.70(15) . . . . ?
C23 Fe1 C18 C17 175.15(17) . . . . ?
C24 Fe1 C18 C17 -138.8(10) . . . . ?
C20 Fe1 C18 C17 -82.03(15) . . . . ?
C25 Fe1 C18 C17 53.8(2) . . . . ?
C19 Fe1 C18 C17 -119.7(2) . . . . ?
C21 Fe1 C18 C17 91.11(17) . . . . ?
C22 Fe1 C18 C17 134.65(16) . . . . ?
C16 Fe1 C18 C17 -38.04(14) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
Fe1 C18 C19 C20 -59.14(16) . . . . ?
C17 C18 C19 Fe1 58.67(16) . . . . ?
C23 Fe1 C19 C20 -103.93(17) . . . . ?
C24 Fe1 C19 C20 -63.5(2) . . . . ?
C25 Fe1 C19 C20 -29.4(9) . . . . ?
C17 Fe1 C19 C20 81.86(15) . . . . ?
C21 Fe1 C19 C20 175.93(18) . . . . ?
C22 Fe1 C19 C20 -147.92(15) . . . . ?
C18 Fe1 C19 C20 119.3(2) . . . . ?
C16 Fe1 C19 C20 37.75(14) . . . . ?
C23 Fe1 C19 C18 136.80(16) . . . . ?
C24 Fe1 C19 C18 177.21(16) . . . . ?
C20 Fe1 C19 C18 -119.3(2) . . . . ?
C25 Fe1 C19 C18 -148.6(8) . . . . ?
C17 Fe1 C19 C18 -37.41(14) . . . . ?
C21 Fe1 C19 C18 56.7(2) . . . . ?
C22 Fe1 C19 C18 92.81(17) . . . . ?
C16 Fe1 C19 C18 -81.52(15) . . . . ?
C18 C19 C20 C16 -0.5(3) . . . . ?
Fe1 C19 C20 C16 -60.11(16) . . . . ?
C18 C19 C20 Fe1 59.60(17) . . . . ?
C17 C16 C20 C19 1.3(3) . . . . ?
C8 C16 C20 C19 -174.8(2) . . . . ?
Fe1 C16 C20 C19 59.85(16) . . . . ?
C17 C16 C20 Fe1 -58.56(16) . . . . ?
C8 C16 C20 Fe1 125.4(2) . . . . ?
C23 Fe1 C20 C19 93.20(17) . . . . ?
C24 Fe1 C20 C19 136.94(16) . . . . ?
C25 Fe1 C20 C19 175.28(15) . . . . ?
C17 Fe1 C20 C19 -81.39(15) . . . . ?
C21 Fe1 C20 C19 -162.6(8) . . . . ?
C22 Fe1 C20 C19 58.5(2) . . . . ?
C18 Fe1 C20 C19 -37.60(14) . . . . ?
C16 Fe1 C20 C19 -119.2(2) . . . . ?
C23 Fe1 C20 C16 -147.55(15) . . . . ?
C24 Fe1 C20 C16 -103.81(16) . . . . ?
C25 Fe1 C20 C16 -65.48(19) . . . . ?
C17 Fe1 C20 C16 37.86(13) . . . . ?
C19 Fe1 C20 C16 119.2(2) . . . . ?
C21 Fe1 C20 C16 -43.4(8) . . . . ?
C22 Fe1 C20 C16 177.75(18) . . . . ?
C18 Fe1 C20 C16 81.65(15) . . . . ?
C23 Fe1 C21 C25 81.95(19) . . . . ?
C24 Fe1 C21 C25 37.55(17) . . . . ?
C20 Fe1 C21 C25 -25.3(9) . . . . ?
C17 Fe1 C21 C25 -103.73(17) . . . . ?
C19 Fe1 C21 C25 175.32(18) . . . . ?
C22 Fe1 C21 C25 119.7(2) . . . . ?
C18 Fe1 C21 C25 -147.56(16) . . . . ?
C16 Fe1 C21 C25 -63.5(2) . . . . ?
C23 Fe1 C21 C22 -37.79(17) . . . . ?
C24 Fe1 C21 C22 -82.19(19) . . . . ?
C20 Fe1 C21 C22 -145.1(8) . . . . ?
C25 Fe1 C21 C22 -119.7(2) . . . . ?
C17 Fe1 C21 C22 136.53(17) . . . . ?
C19 Fe1 C21 C22 55.6(3) . . . . ?
C18 Fe1 C21 C22 92.70(18) . . . . ?
C16 Fe1 C21 C22 176.76(16) . . . . ?
C25 C21 C22 C23 -0.4(3) . . . . ?
Fe1 C21 C22 C23 58.71(18) . . . . ?
C25 C21 C22 Fe1 -59.10(18) . . . . ?
C23 Fe1 C22 C21 119.5(2) . . . . ?
C24 Fe1 C22 C21 81.23(19) . . . . ?
C20 Fe1 C22 C21 172.28(18) . . . . ?
C25 Fe1 C22 C21 37.15(17) . . . . ?
C17 Fe1 C22 C21 -65.0(2) . . . . ?
C19 Fe1 C22 C21 -149.55(17) . . . . ?
C18 Fe1 C22 C21 -105.42(18) . . . . ?
C16 Fe1 C22 C21 -20.2(9) . . . . ?
C24 Fe1 C22 C23 -38.23(17) . . . . ?
C20 Fe1 C22 C23 52.8(3) . . . . ?
C25 Fe1 C22 C23 -82.32(19) . . . . ?
C17 Fe1 C22 C23 175.58(16) . . . . ?
C19 Fe1 C22 C23 90.99(18) . . . . ?
C21 Fe1 C22 C23 -119.5(2) . . . . ?
C18 Fe1 C22 C23 135.12(17) . . . . ?
C16 Fe1 C22 C23 -139.6(8) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
Fe1 C22 C23 C24 59.64(18) . . . . ?
C21 C22 C23 Fe1 -59.33(18) . . . . ?
C24 Fe1 C23 C22 118.7(3) . . . . ?
C20 Fe1 C23 C22 -150.76(16) . . . . ?
C25 Fe1 C23 C22 80.37(19) . . . . ?
C17 Fe1 C23 C22 -34.0(12) . . . . ?
C19 Fe1 C23 C22 -106.94(17) . . . . ?
C21 Fe1 C23 C22 37.13(17) . . . . ?
C18 Fe1 C23 C22 -68.1(2) . . . . ?
C16 Fe1 C23 C22 172.44(17) . . . . ?
C20 Fe1 C23 C24 90.5(2) . . . . ?
C25 Fe1 C23 C24 -38.35(19) . . . . ?
C17 Fe1 C23 C24 -152.7(11) . . . . ?
C19 Fe1 C23 C24 134.34(18) . . . . ?
C21 Fe1 C23 C24 -81.6(2) . . . . ?
C22 Fe1 C23 C24 -118.7(3) . . . . ?
C18 Fe1 C23 C24 173.20(18) . . . . ?
C16 Fe1 C23 C24 53.7(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
Fe1 C23 C24 C25 59.99(18) . . . . ?
C22 C23 C24 Fe1 -60.10(18) . . . . ?
C23 Fe1 C24 C25 -118.0(3) . . . . ?
C20 Fe1 C24 C25 136.06(17) . . . . ?
C17 Fe1 C24 C25 57.6(3) . . . . ?
C19 Fe1 C24 C25 173.94(16) . . . . ?
C21 Fe1 C24 C25 -36.87(17) . . . . ?
C22 Fe1 C24 C25 -80.05(19) . . . . ?
C18 Fe1 C24 C25 -169.0(10) . . . . ?
C16 Fe1 C24 C25 92.70(19) . . . . ?
C20 Fe1 C24 C23 -105.94(19) . . . . ?
C25 Fe1 C24 C23 118.0(3) . . . . ?
C17 Fe1 C24 C23 175.62(19) . . . . ?
C19 Fe1 C24 C23 -68.1(2) . . . . ?
C21 Fe1 C24 C23 81.1(2) . . . . ?
C22 Fe1 C24 C23 37.95(18) . . . . ?
C18 Fe1 C24 C23 -51.0(11) . . . . ?
C16 Fe1 C24 C23 -149.30(18) . . . . ?
C22 C21 C25 C24 0.3(3) . . . . ?
Fe1 C21 C25 C24 -59.03(19) . . . . ?
C22 C21 C25 Fe1 59.36(18) . . . . ?
C23 C24 C25 C21 -0.1(3) . . . . ?
Fe1 C24 C25 C21 59.62(18) . . . . ?
C23 C24 C25 Fe1 -59.75(18) . . . . ?
C23 Fe1 C25 C21 -81.29(19) . . . . ?
C24 Fe1 C25 C21 -119.9(2) . . . . ?
C20 Fe1 C25 C21 175.59(15) . . . . ?
C17 Fe1 C25 C21 93.09(18) . . . . ?
C19 Fe1 C25 C21 -158.5(8) . . . . ?
C22 Fe1 C25 C21 -37.16(17) . . . . ?
C18 Fe1 C25 C21 58.0(3) . . . . ?
C16 Fe1 C25 C21 136.78(16) . . . . ?
C23 Fe1 C25 C24 38.63(18) . . . . ?
C20 Fe1 C25 C24 -64.5(2) . . . . ?
C17 Fe1 C25 C24 -146.99(17) . . . . ?
C19 Fe1 C25 C24 -38.5(9) . . . . ?
C21 Fe1 C25 C24 119.9(2) . . . . ?
C22 Fe1 C25 C24 82.75(19) . . . . ?
C18 Fe1 C25 C24 177.93(18) . . . . ?
C16 Fe1 C25 C24 -103.30(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.058


data_sm046
_database_code_depnum_ccdc_archive 'CCDC 888341'
#TrackingRef 'sm046.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 B2 Br2 F4 N4'
_chemical_formula_weight         693.94

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'
Br Br -0.2901 2.4595 '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/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                   10.2069(5)
_cell_length_b                   21.3250(9)
_cell_length_c                   13.6329(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.414(5)
_cell_angle_gamma                90.00
_cell_volume                     2781.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5334
_cell_measurement_theta_min      2.8549
_cell_measurement_theta_max      32.3570

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_T_max  0.5358
_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      293(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            20420
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4893
_reflns_number_gt                3599
_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^)+(0.0433P)^2^+1.2542P] 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         4893
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Br1 Br 0.17820(5) 0.10668(2) 0.55607(3) 0.06195(16) Uani 1 1 d . . .
Br2 Br 0.29085(5) -0.11125(2) 0.44890(4) 0.06715(17) Uani 1 1 d . . .
F1 F 0.3362(2) 0.27705(10) 0.2866(2) 0.0733(7) Uani 1 1 d . . .
F2 F 0.5526(2) 0.24795(11) 0.38914(19) 0.0661(6) Uani 1 1 d . . .
F3 F -0.0391(2) -0.24989(11) 0.6409(2) 0.0723(7) Uani 1 1 d . . .
F4 F 0.1665(3) -0.26303(11) 0.7718(2) 0.0879(9) Uani 1 1 d . . .
N1 N 0.3666(3) 0.17409(13) 0.3628(2) 0.0456(7) Uani 1 1 d . . .
N2 N 0.4565(3) 0.19924(14) 0.2211(2) 0.0513(8) Uani 1 1 d . . .
N3 N 0.0127(3) -0.18390(14) 0.7936(2) 0.0476(7) Uani 1 1 d . . .
N4 N 0.1334(3) -0.16963(13) 0.6669(2) 0.0440(7) Uani 1 1 d . . .
B1 B 0.4280(5) 0.2280(2) 0.3156(4) 0.0507(11) Uani 1 1 d . . .
B2 B 0.0685(5) -0.2200(2) 0.7182(4) 0.0549(12) Uani 1 1 d . . .
C1 C 0.3128(4) 0.17921(17) 0.4382(3) 0.0494(9) Uani 1 1 d . . .
H1 H 0.3072 0.2163 0.4725 0.059 Uiso 1 1 calc R . .
C2 C 0.2660(4) 0.12110(17) 0.4584(3) 0.0456(9) Uani 1 1 d . . .
C3 C 0.2936(3) 0.07817(17) 0.3929(3) 0.0433(8) Uani 1 1 d . . .
H3 H 0.2741 0.0355 0.3894 0.052 Uiso 1 1 calc R . .
C4 C 0.3573(4) 0.11157(15) 0.3316(3) 0.0423(8) Uani 1 1 d . . .
C5 C 0.3988(3) 0.09234(16) 0.2492(3) 0.0407(8) Uani 1 1 d . . .
C6 C 0.4475(4) 0.13617(17) 0.1941(3) 0.0443(8) Uani 1 1 d . . .
C7 C 0.4951(4) 0.1300(2) 0.1094(3) 0.0555(10) Uani 1 1 d . . .
H7 H 0.5014 0.0928 0.0758 0.067 Uiso 1 1 calc R . .
C8 C 0.5305(5) 0.1882(2) 0.0851(3) 0.0702(12) Uani 1 1 d . . .
H8 H 0.5643 0.1980 0.0319 0.084 Uiso 1 1 calc R . .
C9 C 0.5061(5) 0.2302(2) 0.1554(3) 0.0663(12) Uani 1 1 d . . .
H9 H 0.5218 0.2732 0.1567 0.080 Uiso 1 1 calc R . .
C10 C 0.3898(3) 0.02521(16) 0.2194(3) 0.0400(8) Uani 1 1 d . . .
C11 C 0.4499(4) -0.02052(17) 0.2942(3) 0.0467(9) Uani 1 1 d . . .
H11 H 0.4967 -0.0091 0.3635 0.056 Uiso 1 1 calc R . .
C12 C 0.4399(4) -0.08319(18) 0.2654(3) 0.0547(10) Uani 1 1 d . . .
H12 H 0.4821 -0.1135 0.3156 0.066 Uiso 1 1 calc R . .
C13 C 0.3694(4) -0.10105(19) 0.1648(4) 0.0597(11) Uani 1 1 d . . .
H13 H 0.3607 -0.1433 0.1469 0.072 Uiso 1 1 calc R . .
C14 C 0.3112(4) -0.05605(19) 0.0897(3) 0.0577(10) Uani 1 1 d . . .
H14 H 0.2648 -0.0681 0.0207 0.069 Uiso 1 1 calc R . .
C15 C 0.3207(4) 0.00692(18) 0.1158(3) 0.0492(9) Uani 1 1 d . . .
H15 H 0.2814 0.0370 0.0645 0.059 Uiso 1 1 calc R . .
C16 C -0.0522(4) -0.2096(2) 0.8541(3) 0.0607(11) Uani 1 1 d . . .
H16 H -0.0777 -0.2516 0.8526 0.073 Uiso 1 1 calc R . .
C17 C -0.0758(4) -0.1642(2) 0.9193(3) 0.0630(11) Uani 1 1 d . . .
H17 H -0.1203 -0.1701 0.9676 0.076 Uiso 1 1 calc R . .
C18 C -0.0216(4) -0.10923(19) 0.8993(3) 0.0531(10) Uani 1 1 d . . .
H18 H -0.0206 -0.0710 0.9324 0.064 Uiso 1 1 calc R . .
C19 C 0.0328(4) -0.12103(16) 0.8191(3) 0.0436(8) Uani 1 1 d . . .
C20 C 0.0977(3) -0.08147(16) 0.7679(3) 0.0402(8) Uani 1 1 d . . .
C21 C 0.1451(3) -0.10624(15) 0.6919(3) 0.0403(8) Uani 1 1 d . . .
C22 C 0.1994(3) -0.07595(17) 0.6212(3) 0.0441(8) Uani 1 1 d . . .
H22 H 0.2161 -0.0333 0.6181 0.053 Uiso 1 1 calc R . .
C23 C 0.2222(4) -0.12213(18) 0.5584(3) 0.0482(9) Uani 1 1 d . . .
C24 C 0.1802(4) -0.17877(17) 0.5884(3) 0.0501(9) Uani 1 1 d . . .
H24 H 0.1843 -0.2174 0.5580 0.060 Uiso 1 1 calc R . .
C25 C 0.1168(3) -0.01378(16) 0.7935(3) 0.0409(8) Uani 1 1 d . . .
C26 C 0.2461(4) 0.01441(16) 0.8132(3) 0.0442(9) Uani 1 1 d . . .
H26 H 0.3214 -0.0095 0.8112 0.053 Uiso 1 1 calc R . .
C27 C 0.2638(4) 0.07752(18) 0.8357(3) 0.0524(10) Uani 1 1 d . . .
H27 H 0.3509 0.0959 0.8494 0.063 Uiso 1 1 calc R . .
C28 C 0.1530(5) 0.11337(18) 0.8380(3) 0.0589(11) Uani 1 1 d . . .
H28 H 0.1650 0.1560 0.8527 0.071 Uiso 1 1 calc R . .
C29 C 0.0245(4) 0.08603(19) 0.8187(3) 0.0604(11) Uani 1 1 d . . .
H29 H -0.0505 0.1103 0.8199 0.072 Uiso 1 1 calc R . .
C30 C 0.0064(4) 0.02306(17) 0.7977(3) 0.0510(9) Uani 1 1 d . . .
H30 H -0.0805 0.0048 0.7861 0.061 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
Br1 0.0752(3) 0.0624(3) 0.0567(3) 0.0024(2) 0.0336(2) 0.0037(2)
Br2 0.0866(3) 0.0695(3) 0.0574(3) 0.0008(2) 0.0403(3) 0.0029(2)
F1 0.0801(16) 0.0362(13) 0.108(2) 0.0139(13) 0.0381(15) 0.0081(11)
F2 0.0678(14) 0.0546(15) 0.0751(17) -0.0162(12) 0.0239(13) -0.0194(11)
F3 0.0830(16) 0.0560(15) 0.0874(18) -0.0231(13) 0.0416(15) -0.0245(12)
F4 0.0884(17) 0.0516(16) 0.133(2) 0.0390(16) 0.0506(18) 0.0243(13)
N1 0.0535(17) 0.0307(17) 0.0514(19) -0.0001(14) 0.0166(16) -0.0030(13)
N2 0.0606(19) 0.0399(19) 0.0503(19) 0.0072(15) 0.0154(16) -0.0050(15)
N3 0.0562(18) 0.0394(18) 0.0478(19) 0.0055(15) 0.0190(16) -0.0070(14)
N4 0.0506(17) 0.0307(17) 0.0534(19) -0.0005(14) 0.0217(15) -0.0007(13)
B1 0.060(3) 0.030(2) 0.062(3) 0.002(2) 0.021(2) -0.005(2)
B2 0.060(3) 0.036(3) 0.073(3) 0.010(2) 0.028(3) 0.003(2)
C1 0.060(2) 0.035(2) 0.050(2) -0.0074(17) 0.0151(19) -0.0022(17)
C2 0.049(2) 0.045(2) 0.042(2) 0.0019(17) 0.0141(17) -0.0004(17)
C3 0.049(2) 0.035(2) 0.043(2) 0.0003(17) 0.0127(18) -0.0021(16)
C4 0.051(2) 0.031(2) 0.044(2) -0.0014(16) 0.0143(18) -0.0043(15)
C5 0.0412(19) 0.038(2) 0.039(2) 0.0019(16) 0.0088(16) 0.0004(15)
C6 0.048(2) 0.039(2) 0.043(2) 0.0045(17) 0.0131(18) -0.0007(16)
C7 0.063(2) 0.055(3) 0.050(2) 0.009(2) 0.022(2) 0.000(2)
C8 0.088(3) 0.072(3) 0.059(3) 0.010(2) 0.036(3) -0.013(3)
C9 0.087(3) 0.047(3) 0.065(3) 0.017(2) 0.027(3) -0.013(2)
C10 0.0424(19) 0.035(2) 0.046(2) 0.0008(16) 0.0204(17) -0.0009(15)
C11 0.053(2) 0.043(2) 0.048(2) 0.0049(18) 0.0216(18) -0.0001(17)
C12 0.065(2) 0.036(2) 0.072(3) 0.011(2) 0.035(2) 0.0065(18)
C13 0.069(3) 0.039(2) 0.081(3) -0.011(2) 0.039(3) -0.003(2)
C14 0.055(2) 0.058(3) 0.059(3) -0.018(2) 0.018(2) -0.003(2)
C15 0.051(2) 0.047(2) 0.049(2) -0.0020(18) 0.0168(19) 0.0024(17)
C16 0.070(3) 0.055(3) 0.058(3) 0.012(2) 0.023(2) -0.011(2)
C17 0.069(3) 0.073(3) 0.052(3) 0.010(2) 0.028(2) -0.013(2)
C18 0.056(2) 0.061(3) 0.044(2) 0.0002(19) 0.0190(19) -0.0031(19)
C19 0.046(2) 0.042(2) 0.043(2) 0.0038(17) 0.0153(17) -0.0031(16)
C20 0.0401(18) 0.036(2) 0.041(2) 0.0058(16) 0.0099(16) 0.0042(15)
C21 0.0451(19) 0.033(2) 0.045(2) 0.0002(16) 0.0178(17) 0.0004(15)
C22 0.053(2) 0.033(2) 0.049(2) 0.0004(17) 0.0210(18) -0.0021(16)
C23 0.053(2) 0.048(2) 0.048(2) 0.0001(18) 0.0218(19) 0.0007(17)
C24 0.055(2) 0.037(2) 0.063(3) -0.0078(18) 0.025(2) 0.0003(17)
C25 0.049(2) 0.034(2) 0.042(2) 0.0026(16) 0.0177(17) 0.0027(16)
C26 0.048(2) 0.042(2) 0.047(2) 0.0001(17) 0.0223(18) 0.0030(16)
C27 0.067(2) 0.044(2) 0.052(2) -0.0070(18) 0.027(2) -0.0122(19)
C28 0.087(3) 0.036(2) 0.062(3) -0.0070(19) 0.037(2) 0.003(2)
C29 0.066(3) 0.048(3) 0.071(3) -0.008(2) 0.029(2) 0.015(2)
C30 0.051(2) 0.046(2) 0.057(2) -0.0044(19) 0.0195(19) 0.0031(17)

_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
Br1 C2 1.872(4) . ?
Br2 C23 1.872(4) . ?
F1 B1 1.368(5) . ?
F2 B1 1.384(5) . ?
F3 B2 1.384(5) . ?
F4 B2 1.367(5) . ?
N1 C1 1.327(4) . ?
N1 C4 1.392(4) . ?
N1 B1 1.552(5) . ?
N2 C9 1.345(5) . ?
N2 C6 1.389(4) . ?
N2 B1 1.543(5) . ?
N3 C16 1.342(4) . ?
N3 C19 1.382(4) . ?
N3 B2 1.542(5) . ?
N4 C24 1.329(4) . ?
N4 C21 1.389(4) . ?
N4 B2 1.551(5) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(5) . ?
C3 C4 1.417(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C5 C6 1.395(5) . ?
C5 C10 1.482(5) . ?
C6 C7 1.406(5) . ?
C7 C8 1.365(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.389(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.392(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(5) . ?
C20 C21 1.391(5) . ?
C20 C25 1.482(5) . ?
C21 C22 1.423(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 C30 1.391(5) . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
C1 N1 C4 108.2(3) . . ?
C1 N1 B1 126.6(3) . . ?
C4 N1 B1 125.2(3) . . ?
C9 N2 C6 107.7(3) . . ?
C9 N2 B1 125.8(3) . . ?
C6 N2 B1 126.3(3) . . ?
C16 N3 C19 107.6(3) . . ?
C16 N3 B2 125.6(3) . . ?
C19 N3 B2 126.5(3) . . ?
C24 N4 C21 108.5(3) . . ?
C24 N4 B2 126.3(3) . . ?
C21 N4 B2 125.2(3) . . ?
F1 B1 F2 109.7(3) . . ?
F1 B1 N2 111.8(4) . . ?
F2 B1 N2 109.5(3) . . ?
F1 B1 N1 110.6(3) . . ?
F2 B1 N1 109.2(3) . . ?
N2 B1 N1 105.9(3) . . ?
F4 B2 F3 109.6(4) . . ?
F4 B2 N3 110.5(4) . . ?
F3 B2 N3 111.0(3) . . ?
F4 B2 N4 111.0(3) . . ?
F3 B2 N4 109.0(4) . . ?
N3 B2 N4 105.7(3) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 Br1 127.6(3) . . ?
C1 C2 Br1 124.8(3) . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C5 121.4(3) . . ?
N1 C4 C3 107.3(3) . . ?
C5 C4 C3 131.2(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C10 119.8(3) . . ?
C6 C5 C10 120.0(3) . . ?
N2 C6 C5 120.6(3) . . ?
N2 C6 C7 107.4(3) . . ?
C5 C6 C7 132.0(4) . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 106.9(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 110.0(4) . . ?
N2 C9 H9 125.0 . . ?
C8 C9 H9 125.0 . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C5 120.5(3) . . ?
C15 C10 C5 120.5(3) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N3 C16 C17 109.9(4) . . ?
N3 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.4(4) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
N3 C19 C20 120.8(3) . . ?
N3 C19 C18 107.8(3) . . ?
C20 C19 C18 131.4(4) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 C25 119.6(3) . . ?
C19 C20 C25 121.0(3) . . ?
N4 C21 C20 122.0(3) . . ?
N4 C21 C22 107.2(3) . . ?
C20 C21 C22 130.6(3) . . ?
C23 C22 C21 106.7(3) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C22 C23 C24 107.6(3) . . ?
C22 C23 Br2 126.8(3) . . ?
C24 C23 Br2 125.6(3) . . ?
N4 C24 C23 110.1(3) . . ?
N4 C24 H24 125.0 . . ?
C23 C24 H24 125.0 . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 C20 120.3(3) . . ?
C30 C25 C20 121.2(3) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N2 B1 F1 57.2(5) . . . . ?
C6 N2 B1 F1 -128.8(4) . . . . ?
C9 N2 B1 F2 -64.6(5) . . . . ?
C6 N2 B1 F2 109.4(4) . . . . ?
C9 N2 B1 N1 177.8(4) . . . . ?
C6 N2 B1 N1 -8.3(5) . . . . ?
C1 N1 B1 F1 -50.8(5) . . . . ?
C4 N1 B1 F1 128.4(4) . . . . ?
C1 N1 B1 F2 70.0(5) . . . . ?
C4 N1 B1 F2 -110.8(4) . . . . ?
C1 N1 B1 N2 -172.1(3) . . . . ?
C4 N1 B1 N2 7.0(5) . . . . ?
C16 N3 B2 F4 -60.1(5) . . . . ?
C19 N3 B2 F4 112.8(4) . . . . ?
C16 N3 B2 F3 61.8(5) . . . . ?
C19 N3 B2 F3 -125.4(4) . . . . ?
C16 N3 B2 N4 179.8(3) . . . . ?
C19 N3 B2 N4 -7.3(5) . . . . ?
C24 N4 B2 F4 68.0(5) . . . . ?
C21 N4 B2 F4 -115.8(4) . . . . ?
C24 N4 B2 F3 -52.7(5) . . . . ?
C21 N4 B2 F3 123.4(4) . . . . ?
C24 N4 B2 N3 -172.1(3) . . . . ?
C21 N4 B2 N3 4.0(5) . . . . ?
C4 N1 C1 C2 -0.4(4) . . . . ?
B1 N1 C1 C2 178.9(3) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N1 C1 C2 Br1 -178.2(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
Br1 C2 C3 C4 178.3(3) . . . . ?
C1 N1 C4 C5 176.4(3) . . . . ?
B1 N1 C4 C5 -2.9(5) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
B1 N1 C4 C3 -179.2(3) . . . . ?
C2 C3 C4 N1 0.2(4) . . . . ?
C2 C3 C4 C5 -175.6(4) . . . . ?
N1 C4 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 C6 173.6(4) . . . . ?
N1 C4 C5 C10 178.9(3) . . . . ?
C3 C4 C5 C10 -5.8(6) . . . . ?
C9 N2 C6 C5 -179.9(3) . . . . ?
B1 N2 C6 C5 5.2(6) . . . . ?
C9 N2 C6 C7 0.5(4) . . . . ?
B1 N2 C6 C7 -174.3(3) . . . . ?
C4 C5 C6 N2 0.6(5) . . . . ?
C10 C5 C6 N2 -180.0(3) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
C10 C5 C6 C7 -0.6(6) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 N2 C9 C8 -0.2(5) . . . . ?
B1 N2 C9 C8 174.7(4) . . . . ?
C7 C8 C9 N2 -0.3(5) . . . . ?
C4 C5 C10 C11 -52.3(4) . . . . ?
C6 C5 C10 C11 128.3(4) . . . . ?
C4 C5 C10 C15 127.8(4) . . . . ?
C6 C5 C10 C15 -51.7(5) . . . . ?
C15 C10 C11 C12 -0.4(5) . . . . ?
C5 C10 C11 C12 179.6(3) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C11 C10 C15 C14 1.2(5) . . . . ?
C5 C10 C15 C14 -178.9(3) . . . . ?
C19 N3 C16 C17 0.2(5) . . . . ?
B2 N3 C16 C17 174.2(4) . . . . ?
N3 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C16 N3 C19 C20 -179.5(3) . . . . ?
B2 N3 C19 C20 6.6(6) . . . . ?
C16 N3 C19 C18 0.7(4) . . . . ?
B2 N3 C19 C18 -173.3(3) . . . . ?
C17 C18 C19 N3 -1.3(4) . . . . ?
C17 C18 C19 C20 178.9(4) . . . . ?
N3 C19 C20 C21 -1.3(5) . . . . ?
C18 C19 C20 C21 178.5(4) . . . . ?
N3 C19 C20 C25 178.7(3) . . . . ?
C18 C19 C20 C25 -1.5(6) . . . . ?
C24 N4 C21 C20 176.7(3) . . . . ?
B2 N4 C21 C20 0.0(5) . . . . ?
C24 N4 C21 C22 1.5(4) . . . . ?
B2 N4 C21 C22 -175.2(3) . . . . ?
C19 C20 C21 N4 -1.8(5) . . . . ?
C25 C20 C21 N4 178.2(3) . . . . ?
C19 C20 C21 C22 172.1(4) . . . . ?
C25 C20 C21 C22 -7.9(6) . . . . ?
N4 C21 C22 C23 -1.7(4) . . . . ?
C20 C21 C22 C23 -176.3(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 Br2 179.2(3) . . . . ?
C21 N4 C24 C23 -0.8(4) . . . . ?
B2 N4 C24 C23 175.9(4) . . . . ?
C22 C23 C24 N4 -0.3(4) . . . . ?
Br2 C23 C24 N4 -178.3(3) . . . . ?
C21 C20 C25 C26 -48.8(5) . . . . ?
C19 C20 C25 C26 131.2(4) . . . . ?
C21 C20 C25 C30 130.8(4) . . . . ?
C19 C20 C25 C30 -49.2(5) . . . . ?
C30 C25 C26 C27 -0.4(5) . . . . ?
C20 C25 C26 C27 179.2(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C25 -1.3(6) . . . . ?
C26 C25 C30 C29 1.3(6) . . . . ?
C20 C25 C30 C29 -178.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.057