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


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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. 
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#  fide research purposes only. It may contain copyright material 
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data_rm001
_database_code_depnum_ccdc_archive 'CCDC 891091'
#TrackingRef 'rm001.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 B Fe N2'
_chemical_formula_weight         400.14
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'
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                   13.8211(18)
_cell_length_b                   14.6473(9)
_cell_length_c                   11.4189(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.981(13)
_cell_angle_gamma                90.00
_cell_volume                     2143.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5384
_cell_measurement_theta_min      2.9131
_cell_measurement_theta_max      32.3712
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_T_max  0.8648
_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            16576
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3770
_reflns_number_gt                3098
_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^)+(0.1576P)^2^+6.2648P] 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         3770
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2992
_refine_ls_wR_factor_gt          0.2878
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.95109(7) 0.17837(6) 0.23538(8) 0.0481(4) Uani 1 1 d . . .
B1 B 0.4179(5) -0.0325(5) -0.4370(6) 0.0448(15) Uani 1 1 d . . .
N1 N 0.6059(3) 0.0152(3) -0.4191(4) 0.0391(10) Uani 1 1 d . . .
N2 N 0.5355(4) -0.0008(3) -0.3654(4) 0.0421(11) Uani 1 1 d . . .
C1 C 0.6990(4) 0.0295(4) -0.3248(5) 0.0458(14) Uani 1 1 d . . .
H1 H 0.7609 0.0424 -0.3360 0.055 Uiso 1 1 calc R . .
C2 C 0.6890(5) 0.0224(4) -0.2096(5) 0.0455(14) Uani 1 1 d . . .
C3 C 0.5847(5) 0.0030(4) -0.2405(5) 0.0484(14) Uani 1 1 d . . .
H3 H 0.5531 -0.0060 -0.1824 0.058 Uiso 1 1 calc R . .
C4 C 0.7666(5) 0.0335(4) -0.0859(6) 0.0499(14) Uani 1 1 d . . .
C5 C 0.8308(5) 0.0443(5) 0.0176(6) 0.0506(14) Uani 1 1 d . . .
C6 C 0.9058(5) 0.0564(4) 0.1435(6) 0.0512(15) Uani 1 1 d . . .
C7 C 1.0154(6) 0.0706(5) 0.1779(7) 0.069(2) Uani 1 1 d . . .
H7 H 1.0512 0.0731 0.1233 0.082 Uiso 1 1 calc R . .
C8 C 1.0586(8) 0.0801(6) 0.3101(9) 0.091(3) Uani 1 1 d . . .
H8 H 1.1287 0.0906 0.3578 0.109 Uiso 1 1 calc R . .
C9 C 0.9823(10) 0.0714(6) 0.3573(7) 0.089(3) Uani 1 1 d . . .
H9 H 0.9918 0.0739 0.4423 0.107 Uiso 1 1 calc R . .
C10 C 0.8856(8) 0.0580(5) 0.2554(7) 0.073(2) Uani 1 1 d . . .
H10 H 0.8207 0.0514 0.2615 0.087 Uiso 1 1 calc R . .
C11 C 0.8756(8) 0.2796(6) 0.1153(8) 0.081(2) Uani 1 1 d . . .
H11 H 0.8300 0.2711 0.0322 0.097 Uiso 1 1 calc R . .
C12 C 0.9813(9) 0.2940(6) 0.1544(9) 0.085(3) Uani 1 1 d . . .
H12 H 1.0197 0.2965 0.1028 0.102 Uiso 1 1 calc R . .
C13 C 1.0201(12) 0.3041(7) 0.2842(11) 0.107(4) Uani 1 1 d . . .
H13 H 1.0895 0.3152 0.3346 0.128 Uiso 1 1 calc R . .
C14 C 0.9402(15) 0.2952(7) 0.3266(10) 0.112(5) Uani 1 1 d . . .
H14 H 0.9455 0.2985 0.4102 0.134 Uiso 1 1 calc R . .
C15 C 0.8483(9) 0.2800(7) 0.2200(13) 0.105(4) Uani 1 1 d . . .
H15 H 0.7816 0.2717 0.2201 0.125 Uiso 1 1 calc R . .
C16 C 0.4093(5) -0.1407(5) -0.4143(6) 0.0580(17) Uani 1 1 d . . .
H16A H 0.4365 -0.1514 -0.3239 0.070 Uiso 1 1 calc R . .
H16B H 0.3359 -0.1567 -0.4460 0.070 Uiso 1 1 calc R . .
C17 C 0.4629(8) -0.2053(5) -0.4714(8) 0.075(2) Uani 1 1 d . . .
H17A H 0.5371 -0.1920 -0.4370 0.090 Uiso 1 1 calc R . .
H17B H 0.4377 -0.1941 -0.5617 0.090 Uiso 1 1 calc R . .
C18 C 0.4478(13) -0.3053(6) -0.4501(10) 0.120(5) Uani 1 1 d . . .
H18A H 0.4817 -0.3178 -0.3605 0.143 Uiso 1 1 calc R . .
H18B H 0.3737 -0.3161 -0.4728 0.143 Uiso 1 1 calc R . .
C19 C 0.485(2) -0.3684(9) -0.5160(15) 0.219(12) Uani 1 1 d . . .
H19A H 0.4329 -0.3782 -0.5986 0.328 Uiso 1 1 calc R . .
H19B H 0.5006 -0.4251 -0.4707 0.328 Uiso 1 1 calc R . .
H19C H 0.5473 -0.3448 -0.5236 0.328 Uiso 1 1 calc R . .
C20 C 0.3406(5) 0.0249(5) -0.3905(6) 0.0571(17) Uani 1 1 d . . .
H20A H 0.2706 0.0022 -0.4360 0.069 Uiso 1 1 calc R . .
H20B H 0.3578 0.0106 -0.3020 0.069 Uiso 1 1 calc R . .
C21 C 0.3367(6) 0.1279(6) -0.4028(8) 0.071(2) Uani 1 1 d . . .
H21A H 0.3168 0.1434 -0.4914 0.086 Uiso 1 1 calc R . .
H21B H 0.4063 0.1518 -0.3583 0.086 Uiso 1 1 calc R . .
C22 C 0.2621(8) 0.1756(8) -0.3527(12) 0.105(4) Uani 1 1 d . . .
H22A H 0.1919 0.1540 -0.4000 0.126 Uiso 1 1 calc R . .
H22B H 0.2799 0.1579 -0.2653 0.126 Uiso 1 1 calc R . .
C23 C 0.2622(10) 0.2778(9) -0.3597(15) 0.151(6) Uani 1 1 d . . .
H23A H 0.3277 0.3008 -0.3019 0.227 Uiso 1 1 calc R . .
H23B H 0.2066 0.3017 -0.3375 0.227 Uiso 1 1 calc R . .
H23C H 0.2523 0.2964 -0.4440 0.227 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 0.0512(6) 0.0509(6) 0.0343(6) -0.0004(3) 0.0069(4) 0.0074(4)
B1 0.037(3) 0.054(4) 0.038(3) -0.007(3) 0.007(3) -0.012(3)
N1 0.031(2) 0.045(3) 0.038(2) -0.0036(19) 0.0095(18) -0.0078(18)
N2 0.041(3) 0.048(3) 0.034(2) -0.0055(19) 0.011(2) -0.007(2)
C1 0.033(3) 0.052(3) 0.044(3) -0.004(2) 0.004(2) -0.004(2)
C2 0.044(3) 0.041(3) 0.039(3) -0.006(2) 0.001(2) 0.000(2)
C3 0.049(3) 0.062(4) 0.030(3) -0.005(2) 0.011(2) -0.003(3)
C4 0.045(3) 0.052(4) 0.045(3) -0.004(3) 0.007(3) 0.000(3)
C5 0.048(3) 0.055(4) 0.040(3) -0.003(3) 0.007(3) -0.001(3)
C6 0.058(4) 0.047(3) 0.037(3) -0.002(2) 0.005(3) 0.005(3)
C7 0.056(4) 0.075(5) 0.058(4) -0.022(4) 0.001(3) 0.017(4)
C8 0.086(6) 0.073(6) 0.066(5) -0.017(4) -0.027(5) 0.032(5)
C9 0.144(9) 0.063(5) 0.032(4) 0.005(3) -0.001(5) 0.005(5)
C10 0.107(6) 0.056(4) 0.048(4) 0.002(3) 0.022(4) -0.011(4)
C11 0.095(6) 0.073(5) 0.064(5) 0.020(4) 0.018(5) 0.031(5)
C12 0.113(8) 0.072(5) 0.074(6) 0.017(4) 0.038(5) 0.000(5)
C13 0.147(10) 0.060(5) 0.080(7) -0.005(5) 0.003(7) -0.023(6)
C14 0.226(16) 0.062(5) 0.062(6) -0.001(4) 0.070(8) 0.017(7)
C15 0.112(8) 0.074(6) 0.150(11) 0.019(6) 0.074(8) 0.040(6)
C16 0.059(4) 0.063(4) 0.044(3) 0.003(3) 0.011(3) -0.021(3)
C17 0.106(6) 0.052(4) 0.062(5) -0.001(3) 0.027(4) -0.005(4)
C18 0.213(15) 0.049(5) 0.086(7) 0.008(4) 0.044(8) -0.005(6)
C19 0.49(4) 0.062(7) 0.149(13) 0.001(7) 0.173(19) 0.039(13)
C20 0.045(3) 0.086(5) 0.038(3) -0.008(3) 0.013(3) -0.008(3)
C21 0.052(4) 0.083(5) 0.072(5) -0.021(4) 0.014(3) 0.000(4)
C22 0.069(6) 0.114(9) 0.125(9) -0.050(6) 0.029(6) 0.004(5)
C23 0.106(9) 0.105(10) 0.216(16) -0.066(10) 0.029(9) 0.020(7)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.015(8) . ?
Fe1 C15 2.019(9) . ?
Fe1 C11 2.024(7) . ?
Fe1 C9 2.032(8) . ?
Fe1 C10 2.034(8) . ?
Fe1 C7 2.037(7) . ?
Fe1 C14 2.038(9) . ?
Fe1 C12 2.047(9) . ?
Fe1 C6 2.047(6) . ?
Fe1 C13 2.053(10) . ?
B1 N1 1.571(8) 3_654 ?
B1 N2 1.591(7) . ?
B1 C20 1.598(10) . ?
B1 C16 1.619(10) . ?
N1 C1 1.350(7) . ?
N1 N2 1.350(6) . ?
N1 B1 1.571(8) 3_654 ?
N2 C3 1.332(7) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(9) . ?
C2 C4 1.428(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.193(8) . ?
C5 C6 1.434(8) . ?
C6 C10 1.407(10) . ?
C6 C7 1.430(10) . ?
C7 C8 1.407(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.358(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(14) . ?
C11 C15 1.382(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.494(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.513(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.406(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.514(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.524(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.499(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Fe1 C15 161.2(5) . . ?
C8 Fe1 C11 157.2(5) . . ?
C15 Fe1 C11 40.0(4) . . ?
C8 Fe1 C9 39.2(4) . . ?
C15 Fe1 C9 126.1(5) . . ?
C11 Fe1 C9 162.2(5) . . ?
C8 Fe1 C10 67.8(4) . . ?
C15 Fe1 C10 108.7(5) . . ?
C11 Fe1 C10 125.0(4) . . ?
C9 Fe1 C10 40.9(4) . . ?
C8 Fe1 C7 40.6(3) . . ?
C15 Fe1 C7 157.0(5) . . ?
C11 Fe1 C7 121.7(4) . . ?
C9 Fe1 C7 67.5(4) . . ?
C10 Fe1 C7 68.3(4) . . ?
C8 Fe1 C14 124.6(5) . . ?
C15 Fe1 C14 40.7(5) . . ?
C11 Fe1 C14 67.2(4) . . ?
C9 Fe1 C14 109.5(4) . . ?
C10 Fe1 C14 123.3(5) . . ?
C7 Fe1 C14 160.1(6) . . ?
C8 Fe1 C12 122.7(5) . . ?
C15 Fe1 C12 66.8(4) . . ?
C11 Fe1 C12 39.5(4) . . ?
C9 Fe1 C12 157.1(5) . . ?
C10 Fe1 C12 160.6(4) . . ?
C7 Fe1 C12 108.0(4) . . ?
C14 Fe1 C12 66.6(5) . . ?
C8 Fe1 C6 68.2(3) . . ?
C15 Fe1 C6 121.9(4) . . ?
C11 Fe1 C6 108.1(3) . . ?
C9 Fe1 C6 67.9(3) . . ?
C10 Fe1 C6 40.3(3) . . ?
C7 Fe1 C6 41.0(3) . . ?
C14 Fe1 C6 158.1(6) . . ?
C12 Fe1 C6 124.4(3) . . ?
C8 Fe1 C13 109.4(5) . . ?
C15 Fe1 C13 66.6(6) . . ?
C11 Fe1 C13 66.2(4) . . ?
C9 Fe1 C13 123.2(4) . . ?
C10 Fe1 C13 158.2(4) . . ?
C7 Fe1 C13 124.6(5) . . ?
C14 Fe1 C13 39.1(5) . . ?
C12 Fe1 C13 39.4(4) . . ?
C6 Fe1 C13 160.7(5) . . ?
N1 B1 N2 105.3(4) 3_654 . ?
N1 B1 C20 111.0(5) 3_654 . ?
N2 B1 C20 111.0(5) . . ?
N1 B1 C16 109.1(5) 3_654 . ?
N2 B1 C16 109.0(5) . . ?
C20 B1 C16 111.3(5) . . ?
C1 N1 N2 107.4(4) . . ?
C1 N1 B1 124.9(5) . 3_654 ?
N2 N1 B1 126.8(4) . 3_654 ?
C3 N2 N1 108.2(5) . . ?
C3 N2 B1 125.2(5) . . ?
N1 N2 B1 126.1(4) . . ?
N1 C1 C2 110.1(5) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C1 C2 C3 103.9(5) . . ?
C1 C2 C4 129.1(6) . . ?
C3 C2 C4 127.0(6) . . ?
N2 C3 C2 110.4(5) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C5 C4 C2 178.9(7) . . ?
C4 C5 C6 178.3(7) . . ?
C10 C6 C7 107.4(6) . . ?
C10 C6 C5 126.7(7) . . ?
C7 C6 C5 125.9(6) . . ?
C10 C6 Fe1 69.3(4) . . ?
C7 C6 Fe1 69.1(4) . . ?
C5 C6 Fe1 126.1(5) . . ?
C8 C7 C6 106.8(8) . . ?
C8 C7 Fe1 68.8(4) . . ?
C6 C7 Fe1 69.9(4) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 109.6(8) . . ?
C9 C8 Fe1 71.1(5) . . ?
C7 C8 Fe1 70.5(4) . . ?
C9 C8 H8 125.2 . . ?
C7 C8 H8 125.2 . . ?
Fe1 C8 H8 124.8 . . ?
C8 C9 C10 108.7(7) . . ?
C8 C9 Fe1 69.7(5) . . ?
C10 C9 Fe1 69.7(4) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 126.6 . . ?
C6 C10 C9 107.5(9) . . ?
C6 C10 Fe1 70.3(4) . . ?
C9 C10 Fe1 69.5(5) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 125.5 . . ?
C12 C11 C15 108.6(9) . . ?
C12 C11 Fe1 71.1(5) . . ?
C15 C11 Fe1 69.8(5) . . ?
C12 C11 H11 125.7 . . ?
C15 C11 H11 125.7 . . ?
Fe1 C11 H11 124.9 . . ?
C11 C12 C13 107.7(10) . . ?
C11 C12 Fe1 69.4(5) . . ?
C13 C12 Fe1 70.6(6) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Fe1 C12 H12 125.5 . . ?
C14 C13 C12 109.2(11) . . ?
C14 C13 Fe1 69.9(6) . . ?
C12 C13 Fe1 70.0(5) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Fe1 C13 H13 126.3 . . ?
C13 C14 C15 107.2(9) . . ?
C13 C14 Fe1 71.1(6) . . ?
C15 C14 Fe1 69.0(5) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
Fe1 C14 H14 125.2 . . ?
C11 C15 C14 107.4(10) . . ?
C11 C15 Fe1 70.2(5) . . ?
C14 C15 Fe1 70.4(6) . . ?
C11 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Fe1 C15 H15 124.7 . . ?
C17 C16 B1 118.2(6) . . ?
C17 C16 H16A 107.8 . . ?
B1 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
B1 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 C18 114.9(8) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 116.7(12) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 B1 119.9(6) . . ?
C21 C20 H20A 107.4 . . ?
B1 C20 H20A 107.4 . . ?
C21 C20 H20B 107.4 . . ?
B1 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C20 C21 C22 115.3(8) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 115.1(11) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -0.4(6) . . . . ?
B1 N1 N2 C3 -169.9(5) 3_654 . . . ?
C1 N1 N2 B1 -172.6(5) . . . . ?
B1 N1 N2 B1 17.9(10) 3_654 . . . ?
N1 B1 N2 C3 174.3(5) 3_654 . . . ?
C20 B1 N2 C3 54.1(8) . . . . ?
C16 B1 N2 C3 -68.9(7) . . . . ?
N1 B1 N2 N1 -14.8(8) 3_654 . . . ?
C20 B1 N2 N1 -135.0(6) . . . . ?
C16 B1 N2 N1 102.1(6) . . . . ?
N2 N1 C1 C2 0.3(6) . . . . ?
B1 N1 C1 C2 170.0(5) 3_654 . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N1 C1 C2 C4 -179.1(6) . . . . ?
N1 N2 C3 C2 0.4(7) . . . . ?
B1 N2 C3 C2 172.7(5) . . . . ?
C1 C2 C3 N2 -0.2(7) . . . . ?
C4 C2 C3 N2 178.9(6) . . . . ?
C1 C2 C4 C5 98(38) . . . . ?
C3 C2 C4 C5 -81(38) . . . . ?
C2 C4 C5 C6 89(47) . . . . ?
C4 C5 C6 C10 -14(25) . . . . ?
C4 C5 C6 C7 167(24) . . . . ?
C4 C5 C6 Fe1 -104(24) . . . . ?
C8 Fe1 C6 C10 80.9(6) . . . . ?
C15 Fe1 C6 C10 -81.4(6) . . . . ?
C11 Fe1 C6 C10 -123.1(5) . . . . ?
C9 Fe1 C6 C10 38.4(6) . . . . ?
C7 Fe1 C6 C10 119.0(7) . . . . ?
C14 Fe1 C6 C10 -49.2(10) . . . . ?
C12 Fe1 C6 C10 -163.6(6) . . . . ?
C13 Fe1 C6 C10 167.5(12) . . . . ?
C8 Fe1 C6 C7 -38.2(6) . . . . ?
C15 Fe1 C6 C7 159.6(6) . . . . ?
C11 Fe1 C6 C7 117.8(5) . . . . ?
C9 Fe1 C6 C7 -80.6(6) . . . . ?
C10 Fe1 C6 C7 -119.0(7) . . . . ?
C14 Fe1 C6 C7 -168.2(9) . . . . ?
C12 Fe1 C6 C7 77.4(6) . . . . ?
C13 Fe1 C6 C7 48.5(13) . . . . ?
C8 Fe1 C6 C5 -158.1(8) . . . . ?
C15 Fe1 C6 C5 39.7(8) . . . . ?
C11 Fe1 C6 C5 -2.1(7) . . . . ?
C9 Fe1 C6 C5 159.5(8) . . . . ?
C10 Fe1 C6 C5 121.1(8) . . . . ?
C7 Fe1 C6 C5 -119.9(8) . . . . ?
C14 Fe1 C6 C5 71.9(11) . . . . ?
C12 Fe1 C6 C5 -42.5(8) . . . . ?
C13 Fe1 C6 C5 -71.4(14) . . . . ?
C10 C6 C7 C8 0.2(8) . . . . ?
C5 C6 C7 C8 179.3(7) . . . . ?
Fe1 C6 C7 C8 59.2(5) . . . . ?
C10 C6 C7 Fe1 -59.0(5) . . . . ?
C5 C6 C7 Fe1 120.2(7) . . . . ?
C15 Fe1 C7 C8 -167.6(11) . . . . ?
C11 Fe1 C7 C8 160.7(7) . . . . ?
C9 Fe1 C7 C8 -36.4(6) . . . . ?
C10 Fe1 C7 C8 -80.7(7) . . . . ?
C14 Fe1 C7 C8 48.9(14) . . . . ?
C12 Fe1 C7 C8 119.6(7) . . . . ?
C6 Fe1 C7 C8 -118.2(8) . . . . ?
C13 Fe1 C7 C8 79.3(8) . . . . ?
C8 Fe1 C7 C6 118.2(8) . . . . ?
C15 Fe1 C7 C6 -49.4(13) . . . . ?
C11 Fe1 C7 C6 -81.1(6) . . . . ?
C9 Fe1 C7 C6 81.8(5) . . . . ?
C10 Fe1 C7 C6 37.5(4) . . . . ?
C14 Fe1 C7 C6 167.1(10) . . . . ?
C12 Fe1 C7 C6 -122.2(5) . . . . ?
C13 Fe1 C7 C6 -162.5(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
Fe1 C7 C8 C9 60.6(6) . . . . ?
C6 C7 C8 Fe1 -59.8(5) . . . . ?
C15 Fe1 C8 C9 45.0(17) . . . . ?
C11 Fe1 C8 C9 -166.4(9) . . . . ?
C10 Fe1 C8 C9 -37.7(5) . . . . ?
C7 Fe1 C8 C9 -119.9(8) . . . . ?
C14 Fe1 C8 C9 78.3(8) . . . . ?
C12 Fe1 C8 C9 160.8(5) . . . . ?
C6 Fe1 C8 C9 -81.3(5) . . . . ?
C13 Fe1 C8 C9 119.1(7) . . . . ?
C15 Fe1 C8 C7 164.9(13) . . . . ?
C11 Fe1 C8 C7 -46.5(13) . . . . ?
C9 Fe1 C8 C7 119.9(8) . . . . ?
C10 Fe1 C8 C7 82.2(6) . . . . ?
C14 Fe1 C8 C7 -161.8(7) . . . . ?
C12 Fe1 C8 C7 -79.3(7) . . . . ?
C6 Fe1 C8 C7 38.5(5) . . . . ?
C13 Fe1 C8 C7 -121.0(7) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
Fe1 C8 C9 C10 58.9(6) . . . . ?
C7 C8 C9 Fe1 -60.2(6) . . . . ?
C15 Fe1 C9 C8 -163.6(6) . . . . ?
C11 Fe1 C9 C8 162.6(11) . . . . ?
C10 Fe1 C9 C8 120.1(8) . . . . ?
C7 Fe1 C9 C8 37.7(5) . . . . ?
C14 Fe1 C9 C8 -121.2(7) . . . . ?
C12 Fe1 C9 C8 -45.3(12) . . . . ?
C6 Fe1 C9 C8 82.2(5) . . . . ?
C13 Fe1 C9 C8 -80.0(8) . . . . ?
C8 Fe1 C9 C10 -120.1(8) . . . . ?
C15 Fe1 C9 C10 76.3(8) . . . . ?
C11 Fe1 C9 C10 42.5(14) . . . . ?
C7 Fe1 C9 C10 -82.4(6) . . . . ?
C14 Fe1 C9 C10 118.7(7) . . . . ?
C12 Fe1 C9 C10 -165.4(9) . . . . ?
C6 Fe1 C9 C10 -37.9(5) . . . . ?
C13 Fe1 C9 C10 159.9(7) . . . . ?
C7 C6 C10 C9 -0.9(9) . . . . ?
C5 C6 C10 C9 179.9(7) . . . . ?
Fe1 C6 C10 C9 -59.8(5) . . . . ?
C7 C6 C10 Fe1 58.9(5) . . . . ?
C5 C6 C10 Fe1 -120.3(7) . . . . ?
C8 C9 C10 C6 1.4(10) . . . . ?
Fe1 C9 C10 C6 60.3(5) . . . . ?
C8 C9 C10 Fe1 -58.9(6) . . . . ?
C8 Fe1 C10 C6 -82.1(5) . . . . ?
C15 Fe1 C10 C6 117.6(6) . . . . ?
C11 Fe1 C10 C6 76.3(6) . . . . ?
C9 Fe1 C10 C6 -118.3(8) . . . . ?
C7 Fe1 C10 C6 -38.1(4) . . . . ?
C14 Fe1 C10 C6 160.2(6) . . . . ?
C12 Fe1 C10 C6 44.5(14) . . . . ?
C13 Fe1 C10 C6 -168.9(12) . . . . ?
C8 Fe1 C10 C9 36.2(6) . . . . ?
C15 Fe1 C10 C9 -124.1(7) . . . . ?
C11 Fe1 C10 C9 -165.4(6) . . . . ?
C7 Fe1 C10 C9 80.2(7) . . . . ?
C14 Fe1 C10 C9 -81.5(8) . . . . ?
C12 Fe1 C10 C9 162.8(12) . . . . ?
C6 Fe1 C10 C9 118.3(8) . . . . ?
C13 Fe1 C10 C9 -50.6(15) . . . . ?
C8 Fe1 C11 C12 -45.8(12) . . . . ?
C15 Fe1 C11 C12 119.0(10) . . . . ?
C9 Fe1 C11 C12 163.4(10) . . . . ?
C10 Fe1 C11 C12 -164.0(6) . . . . ?
C7 Fe1 C11 C12 -79.6(7) . . . . ?
C14 Fe1 C11 C12 80.3(8) . . . . ?
C6 Fe1 C11 C12 -122.6(6) . . . . ?
C13 Fe1 C11 C12 37.6(7) . . . . ?
C8 Fe1 C11 C15 -164.9(10) . . . . ?
C9 Fe1 C11 C15 44.3(15) . . . . ?
C10 Fe1 C11 C15 77.0(8) . . . . ?
C7 Fe1 C11 C15 161.4(7) . . . . ?
C14 Fe1 C11 C15 -38.7(8) . . . . ?
C12 Fe1 C11 C15 -119.0(10) . . . . ?
C6 Fe1 C11 C15 118.4(7) . . . . ?
C13 Fe1 C11 C15 -81.4(8) . . . . ?
C15 C11 C12 C13 -0.5(11) . . . . ?
Fe1 C11 C12 C13 -60.5(7) . . . . ?
C15 C11 C12 Fe1 60.0(6) . . . . ?
C8 Fe1 C12 C11 160.7(6) . . . . ?
C15 Fe1 C12 C11 -37.7(6) . . . . ?
C9 Fe1 C12 C11 -167.0(10) . . . . ?
C10 Fe1 C12 C11 42.8(15) . . . . ?
C7 Fe1 C12 C11 118.4(6) . . . . ?
C14 Fe1 C12 C11 -82.1(8) . . . . ?
C6 Fe1 C12 C11 76.1(7) . . . . ?
C13 Fe1 C12 C11 -118.5(10) . . . . ?
C8 Fe1 C12 C13 -80.8(9) . . . . ?
C15 Fe1 C12 C13 80.8(9) . . . . ?
C11 Fe1 C12 C13 118.5(10) . . . . ?
C9 Fe1 C12 C13 -48.6(14) . . . . ?
C10 Fe1 C12 C13 161.2(12) . . . . ?
C7 Fe1 C12 C13 -123.1(8) . . . . ?
C14 Fe1 C12 C13 36.4(8) . . . . ?
C6 Fe1 C12 C13 -165.4(8) . . . . ?
C11 C12 C13 C14 0.7(12) . . . . ?
Fe1 C12 C13 C14 -59.0(8) . . . . ?
C11 C12 C13 Fe1 59.7(7) . . . . ?
C8 Fe1 C13 C14 -121.4(8) . . . . ?
C15 Fe1 C13 C14 38.9(7) . . . . ?
C11 Fe1 C13 C14 82.7(8) . . . . ?
C9 Fe1 C13 C14 -80.1(9) . . . . ?
C10 Fe1 C13 C14 -42.9(16) . . . . ?
C7 Fe1 C13 C14 -164.1(7) . . . . ?
C12 Fe1 C13 C14 120.4(11) . . . . ?
C6 Fe1 C13 C14 159.3(10) . . . . ?
C8 Fe1 C13 C12 118.3(7) . . . . ?
C15 Fe1 C13 C12 -81.5(8) . . . . ?
C11 Fe1 C13 C12 -37.7(6) . . . . ?
C9 Fe1 C13 C12 159.6(7) . . . . ?
C10 Fe1 C13 C12 -163.3(10) . . . . ?
C7 Fe1 C13 C12 75.5(8) . . . . ?
C14 Fe1 C13 C12 -120.4(11) . . . . ?
C6 Fe1 C13 C12 38.9(16) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
Fe1 C13 C14 C15 -59.8(7) . . . . ?
C12 C13 C14 Fe1 59.2(7) . . . . ?
C8 Fe1 C14 C13 78.0(8) . . . . ?
C15 Fe1 C14 C13 -117.8(9) . . . . ?
C11 Fe1 C14 C13 -79.7(7) . . . . ?
C9 Fe1 C14 C13 119.0(7) . . . . ?
C10 Fe1 C14 C13 162.4(6) . . . . ?
C7 Fe1 C14 C13 41.4(14) . . . . ?
C12 Fe1 C14 C13 -36.7(6) . . . . ?
C6 Fe1 C14 C13 -161.7(8) . . . . ?
C8 Fe1 C14 C15 -164.3(7) . . . . ?
C11 Fe1 C14 C15 38.1(6) . . . . ?
C9 Fe1 C14 C15 -123.2(7) . . . . ?
C10 Fe1 C14 C15 -79.8(7) . . . . ?
C7 Fe1 C14 C15 159.2(10) . . . . ?
C12 Fe1 C14 C15 81.1(7) . . . . ?
C6 Fe1 C14 C15 -43.9(12) . . . . ?
C13 Fe1 C14 C15 117.8(9) . . . . ?
C12 C11 C15 C14 0.1(11) . . . . ?
Fe1 C11 C15 C14 60.9(7) . . . . ?
C12 C11 C15 Fe1 -60.8(7) . . . . ?
C13 C14 C15 C11 0.3(11) . . . . ?
Fe1 C14 C15 C11 -60.8(6) . . . . ?
C13 C14 C15 Fe1 61.1(7) . . . . ?
C8 Fe1 C15 C11 161.7(13) . . . . ?
C9 Fe1 C15 C11 -164.7(6) . . . . ?
C10 Fe1 C15 C11 -122.6(6) . . . . ?
C7 Fe1 C15 C11 -44.2(14) . . . . ?
C14 Fe1 C15 C11 117.7(10) . . . . ?
C12 Fe1 C15 C11 37.2(6) . . . . ?
C6 Fe1 C15 C11 -80.1(7) . . . . ?
C13 Fe1 C15 C11 80.3(7) . . . . ?
C8 Fe1 C15 C14 44.0(18) . . . . ?
C11 Fe1 C15 C14 -117.7(10) . . . . ?
C9 Fe1 C15 C14 77.6(8) . . . . ?
C10 Fe1 C15 C14 119.7(7) . . . . ?
C7 Fe1 C15 C14 -161.9(10) . . . . ?
C12 Fe1 C15 C14 -80.5(8) . . . . ?
C6 Fe1 C15 C14 162.2(6) . . . . ?
C13 Fe1 C15 C14 -37.4(6) . . . . ?
N1 B1 C16 C17 47.3(8) 3_654 . . . ?
N2 B1 C16 C17 -67.2(7) . . . . ?
C20 B1 C16 C17 170.1(6) . . . . ?
B1 C16 C17 C18 -177.8(8) . . . . ?
C16 C17 C18 C19 171.8(14) . . . . ?
N1 B1 C20 C21 -58.5(7) 3_654 . . . ?
N2 B1 C20 C21 58.2(8) . . . . ?
C16 B1 C20 C21 179.8(6) . . . . ?
B1 C20 C21 C22 -178.7(7) . . . . ?
C20 C21 C22 C23 177.3(9) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.171
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.121