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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  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_sdb45
_database_code_depnum_ccdc_archive 'CCDC 250211'

#------------------------------------------------------------------------------

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C45 H55 B2 Fe P3'
_chemical_formula_sum 'C45 H45 B2 Fe P3'
_chemical_formula_weight 756.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 C2/c

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

_cell_length_a 39.226(4)
_cell_length_b 13.0057(14)
_cell_length_c 16.1408(18)
_cell_angle_alpha 90.00
_cell_angle_beta 110.695(4)
_cell_angle_gamma 90.00
_cell_volume 7703.1(14)
_cell_formula_units_Z 8
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 990
_cell_measurement_theta_min 3.05
_cell_measurement_theta_max 36.20

_exptl_crystal_description block
_exptl_crystal_colour red
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.37
_exptl_crystal_size_min 0.26
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.304
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 3168
_exptl_absorpt_coefficient_mu 0.548
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 69418
_diffrn_reflns_av_R_equivalents 0.0738
_diffrn_reflns_av_sigmaI/netI 0.0820
_diffrn_reflns_limit_h_min -66
_diffrn_reflns_limit_h_max 68
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_theta_min 1.66
_diffrn_reflns_theta_max 38.48
_reflns_number_total 19601
_reflns_number_gt 12073
_reflns_threshold_expression >2sigma(I)

_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_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^)+(0.0000P)^2^+0.0000P] 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 19601
_refine_ls_number_parameters 476
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0971
_refine_ls_R_factor_gt 0.0515
_refine_ls_wR_factor_ref 0.0838
_refine_ls_wR_factor_gt 0.0785
_refine_ls_goodness_of_fit_ref 1.433
_refine_ls_restrained_S_all 1.433
_refine_ls_shift/su_max 0.003
_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 0.095634(5) 0.774639(14) 0.320253(13) 0.01231(4) Uani 1 1 d . . .
P1 P 0.145538(9) 0.86585(3) 0.38563(2) 0.01299(7) Uani 1 1 d . . .
P2 P 0.089796(9) 0.83683(3) 0.18859(2) 0.01233(7) Uani 1 1 d . . .
P3 P 0.129315(9) 0.64967(3) 0.29883(2) 0.01324(7) Uani 1 1 d . . .
B1 B 0.16769(4) 0.80760(12) 0.23777(10) 0.0145(3) Uani 1 1 d . . .
B2 B 0.05866(4) 0.75674(13) 0.36554(11) 0.0191(3) Uani 1 1 d . . .
C1 C 0.19992(3) 0.82536(11) 0.19725(9) 0.0159(3) Uani 1 1 d . . .
C2 C 0.21633(4) 0.92187(11) 0.20205(10) 0.0220(3) Uani 1 1 d . . .
H2 H 0.2084 0.9768 0.2296 0.026 Uiso 1 1 calc R . .
C3 C 0.24378(4) 0.94072(12) 0.16811(11) 0.0271(3) Uani 1 1 d . . .
H3 H 0.2544 1.0072 0.1735 0.032 Uiso 1 1 calc R . .
C4 C 0.25571(4) 0.86257(12) 0.12644(11) 0.0261(3) Uani 1 1 d . . .
H4 H 0.2746 0.8748 0.1037 0.031 Uiso 1 1 calc R . .
C5 C 0.23970(4) 0.76709(12) 0.11862(10) 0.0240(3) Uani 1 1 d . . .
H5 H 0.2474 0.7131 0.0896 0.029 Uiso 1 1 calc R . .
C6 C 0.21220(4) 0.74926(11) 0.15326(9) 0.0199(3) Uani 1 1 d . . .
H6 H 0.2014 0.6829 0.1467 0.024 Uiso 1 1 calc R . .
C7 C 0.18230(3) 0.84738(10) 0.34251(9) 0.0145(3) Uani 1 1 d . . .
H7A H 0.1955 0.9131 0.3469 0.017 Uiso 1 1 calc R . .
H7B H 0.1997 0.7962 0.3798 0.017 Uiso 1 1 calc R . .
C8 C 0.13207(3) 0.88000(10) 0.17920(9) 0.0143(3) Uani 1 1 d . . .
H8A H 0.1297 0.8786 0.1161 0.017 Uiso 1 1 calc R . .
H8B H 0.1366 0.9520 0.2000 0.017 Uiso 1 1 calc R . .
C9 C 0.15630(3) 0.68356(10) 0.23199(9) 0.0148(3) Uani 1 1 d . . .
H9A H 0.1788 0.6417 0.2514 0.018 Uiso 1 1 calc R . .
H9B H 0.1424 0.6659 0.1695 0.018 Uiso 1 1 calc R . .
C10 C 0.16298(3) 0.84154(10) 0.50541(9) 0.0149(3) Uani 1 1 d . . .
C11 C 0.13917(4) 0.85976(11) 0.55140(10) 0.0203(3) Uani 1 1 d . . .
H11 H 0.1155 0.8864 0.5205 0.024 Uiso 1 1 calc R . .
C12 C 0.14960(4) 0.83948(11) 0.64106(10) 0.0231(3) Uani 1 1 d . . .
H12 H 0.1333 0.8530 0.6714 0.028 Uiso 1 1 calc R . .
C13 C 0.18385(4) 0.79943(11) 0.68676(10) 0.0240(3) Uani 1 1 d . . .
H13 H 0.1908 0.7843 0.7481 0.029 Uiso 1 1 calc R . .
C14 C 0.20786(4) 0.78157(12) 0.64273(10) 0.0237(3) Uani 1 1 d . . .
H14 H 0.2314 0.7547 0.6740 0.028 Uiso 1 1 calc R . .
C15 C 0.19744(4) 0.80311(11) 0.55229(9) 0.0186(3) Uani 1 1 d . . .
H15 H 0.2141 0.7913 0.5226 0.022 Uiso 1 1 calc R . .
C16 C 0.13919(3) 1.00641(10) 0.38316(9) 0.0153(3) Uani 1 1 d . . .
C17 C 0.10528(4) 1.05158(11) 0.34186(9) 0.0183(3) Uani 1 1 d . . .
H17 H 0.0844 1.0092 0.3174 0.022 Uiso 1 1 calc R . .
C18 C 0.10144(4) 1.15785(11) 0.33571(10) 0.0233(3) Uani 1 1 d . . .
H18 H 0.0781 1.1874 0.3067 0.028 Uiso 1 1 calc R . .
C19 C 0.13147(4) 1.22065(12) 0.37160(10) 0.0239(3) Uani 1 1 d . . .
H19 H 0.1290 1.2932 0.3659 0.029 Uiso 1 1 calc R . .
C20 C 0.16515(4) 1.17701(11) 0.41595(11) 0.0244(3) Uani 1 1 d . . .
H20 H 0.1857 1.2200 0.4425 0.029 Uiso 1 1 calc R . .
C21 C 0.16921(4) 1.07119(11) 0.42205(10) 0.0214(3) Uani 1 1 d . . .
H21 H 0.1925 1.0422 0.4528 0.026 Uiso 1 1 calc R . .
C22 C 0.05612(3) 0.94129(10) 0.14868(9) 0.0143(3) Uani 1 1 d . . .
C23 C 0.02465(3) 0.94458(11) 0.16990(9) 0.0174(3) Uani 1 1 d . . .
H23 H 0.0203 0.8923 0.2061 0.021 Uiso 1 1 calc R . .
C24 C -0.00049(4) 1.02379(11) 0.13859(10) 0.0202(3) Uani 1 1 d . . .
H24 H -0.0219 1.0250 0.1533 0.024 Uiso 1 1 calc R . .
C25 C 0.00552(4) 1.10119(11) 0.08596(10) 0.0206(3) Uani 1 1 d . . .
H25 H -0.0114 1.1561 0.0657 0.025 Uiso 1 1 calc R . .
C26 C 0.03647(4) 1.09742(11) 0.06334(10) 0.0205(3) Uani 1 1 d . . .
H26 H 0.0405 1.1492 0.0264 0.025 Uiso 1 1 calc R . .
C27 C 0.06160(4) 1.01833(10) 0.09445(9) 0.0177(3) Uani 1 1 d . . .
H27 H 0.0827 1.0167 0.0786 0.021 Uiso 1 1 calc R . .
C28 C 0.07012(3) 0.74423(10) 0.09771(9) 0.0142(3) Uani 1 1 d . . .
C29 C 0.03774(4) 0.69438(11) 0.09162(9) 0.0179(3) Uani 1 1 d . . .
H29 H 0.0272 0.7069 0.1353 0.021 Uiso 1 1 calc R . .
C30 C 0.02074(4) 0.62684(11) 0.02271(10) 0.0223(3) Uani 1 1 d . . .
H30 H -0.0015 0.5948 0.0188 0.027 Uiso 1 1 calc R . .
C31 C 0.03637(4) 0.60627(11) -0.04032(10) 0.0239(3) Uani 1 1 d . . .
H31 H 0.0251 0.5589 -0.0867 0.029 Uiso 1 1 calc R . .
C32 C 0.06825(4) 0.65461(12) -0.03555(10) 0.0229(3) Uani 1 1 d . . .
H32 H 0.0789 0.6406 -0.0789 0.027 Uiso 1 1 calc R . .
C33 C 0.08503(4) 0.72420(11) 0.03268(9) 0.0187(3) Uani 1 1 d . . .
H33 H 0.1068 0.7581 0.0348 0.022 Uiso 1 1 calc R . .
C34 C 0.16157(3) 0.59569(10) 0.40218(9) 0.0158(3) Uani 1 1 d . . .
C35 C 0.14831(4) 0.55401(12) 0.46434(10) 0.0235(3) Uani 1 1 d . . .
H35 H 0.1228 0.5540 0.4527 0.028 Uiso 1 1 calc R . .
C36 C 0.17164(4) 0.51257(14) 0.54276(11) 0.0324(4) Uani 1 1 d . . .
H36 H 0.1620 0.4829 0.5835 0.039 Uiso 1 1 calc R . .
C37 C 0.20904(4) 0.51391(12) 0.56249(11) 0.0275(3) Uani 1 1 d . . .
H37 H 0.2250 0.4869 0.6170 0.033 Uiso 1 1 calc R . .
C38 C 0.22268(4) 0.55506(11) 0.50182(10) 0.0223(3) Uani 1 1 d . . .
H38 H 0.2482 0.5562 0.5146 0.027 Uiso 1 1 calc R . .
C39 C 0.19922(4) 0.59495(10) 0.42200(10) 0.0185(3) Uani 1 1 d . . .
H39 H 0.2090 0.6221 0.3804 0.022 Uiso 1 1 calc R . .
C40 C 0.10314(4) 0.53323(10) 0.24925(9) 0.0173(3) Uani 1 1 d . . .
C41 C 0.07206(4) 0.50471(11) 0.26612(10) 0.0222(3) Uani 1 1 d . . .
H41 H 0.0640 0.5458 0.3042 0.027 Uiso 1 1 calc R . .
C42 C 0.05271(4) 0.41691(12) 0.22807(11) 0.0274(3) Uani 1 1 d . . .
H42 H 0.0317 0.3980 0.2409 0.033 Uiso 1 1 calc R . .
C43 C 0.06378(5) 0.35729(12) 0.17191(11) 0.0314(4) Uani 1 1 d . . .
H43 H 0.0501 0.2982 0.1449 0.038 Uiso 1 1 calc R . .
C44 C 0.09473(5) 0.38352(13) 0.15489(12) 0.0387(4) Uani 1 1 d . . .
H44 H 0.1025 0.3424 0.1162 0.046 Uiso 1 1 calc R . .
C45 C 0.11454(5) 0.47049(12) 0.19456(11) 0.0308(4) Uani 1 1 d . . .
H45 H 0.1362 0.4871 0.1840 0.037 Uiso 1 1 calc R . .
H46 H 0.0370(4) 0.7453(12) 0.3904(10) 0.025(4) Uiso 1 1 d . . .
H47 H 0.0673(5) 0.8395(14) 0.3467(12) 0.045(5) Uiso 1 1 d . . .
H48 H 0.0883(4) 0.7257(12) 0.4044(10) 0.025(4) Uiso 1 1 d . . .
H49 H 0.0560(4) 0.7215(12) 0.2908(11) 0.031(4) Uiso 1 1 d . . .

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 0.01256(9) 0.01291(9) 0.01238(9) 0.00055(8) 0.00554(7) 0.00052(7)
P1 0.01287(15) 0.01348(16) 0.01242(16) 0.00006(13) 0.00420(13) 0.00151(12)
P2 0.01239(15) 0.01233(16) 0.01239(16) 0.00027(13) 0.00454(13) -0.00013(12)
P3 0.01468(15) 0.01236(16) 0.01351(16) 0.00060(14) 0.00599(13) 0.00050(12)
B1 0.0150(7) 0.0152(7) 0.0141(7) 0.0010(6) 0.0062(6) 0.0009(6)
B2 0.0168(7) 0.0231(8) 0.0194(8) 0.0008(7) 0.0089(6) -0.0012(6)
C1 0.0132(6) 0.0199(7) 0.0140(6) 0.0037(6) 0.0039(5) 0.0023(5)
C2 0.0228(7) 0.0198(7) 0.0268(8) 0.0027(6) 0.0131(6) 0.0005(6)
C3 0.0260(8) 0.0228(8) 0.0371(10) 0.0072(7) 0.0169(7) -0.0021(6)
C4 0.0209(7) 0.0332(9) 0.0289(8) 0.0096(7) 0.0146(6) 0.0036(6)
C5 0.0238(7) 0.0298(8) 0.0227(8) 0.0011(7) 0.0134(6) 0.0042(6)
C6 0.0205(7) 0.0218(7) 0.0190(7) 0.0005(6) 0.0089(6) -0.0006(5)
C7 0.0135(6) 0.0161(6) 0.0149(6) 0.0005(5) 0.0063(5) 0.0010(5)
C8 0.0147(6) 0.0146(6) 0.0145(6) -0.0005(5) 0.0063(5) -0.0015(5)
C9 0.0163(6) 0.0159(6) 0.0140(6) 0.0002(5) 0.0073(5) 0.0011(5)
C10 0.0182(6) 0.0130(6) 0.0129(6) -0.0017(5) 0.0047(5) -0.0006(5)
C11 0.0206(7) 0.0235(7) 0.0164(7) -0.0018(6) 0.0059(6) 0.0039(6)
C12 0.0305(8) 0.0235(8) 0.0181(7) -0.0024(6) 0.0120(6) 0.0009(6)
C13 0.0341(8) 0.0230(8) 0.0127(7) 0.0020(6) 0.0054(6) 0.0041(6)
C14 0.0240(7) 0.0257(8) 0.0169(7) 0.0020(6) 0.0016(6) 0.0060(6)
C15 0.0192(7) 0.0190(7) 0.0169(7) -0.0006(6) 0.0054(6) 0.0026(5)
C16 0.0187(6) 0.0142(6) 0.0134(6) -0.0007(5) 0.0061(5) 0.0002(5)
C17 0.0183(7) 0.0180(7) 0.0169(7) -0.0030(6) 0.0040(5) 0.0011(5)
C18 0.0244(7) 0.0189(7) 0.0229(8) 0.0008(6) 0.0037(6) 0.0070(6)
C19 0.0339(8) 0.0151(7) 0.0257(8) -0.0009(6) 0.0141(7) 0.0016(6)
C20 0.0255(8) 0.0187(7) 0.0303(9) -0.0059(7) 0.0113(7) -0.0067(6)
C21 0.0171(7) 0.0203(7) 0.0243(8) -0.0023(6) 0.0043(6) 0.0002(5)
C22 0.0157(6) 0.0134(6) 0.0119(6) -0.0015(5) 0.0025(5) -0.0009(5)
C23 0.0171(6) 0.0176(7) 0.0170(7) 0.0015(6) 0.0055(5) 0.0001(5)
C24 0.0167(7) 0.0227(7) 0.0200(7) 0.0006(6) 0.0051(6) 0.0036(5)
C25 0.0224(7) 0.0160(7) 0.0185(7) -0.0001(6) 0.0012(6) 0.0048(5)
C26 0.0249(7) 0.0143(7) 0.0189(7) 0.0030(6) 0.0036(6) -0.0012(6)
C27 0.0176(6) 0.0170(7) 0.0178(7) 0.0008(6) 0.0055(5) -0.0012(5)
C28 0.0156(6) 0.0128(6) 0.0122(6) 0.0021(5) 0.0024(5) 0.0014(5)
C29 0.0182(6) 0.0176(7) 0.0174(7) 0.0006(6) 0.0057(5) -0.0016(5)
C30 0.0223(7) 0.0203(7) 0.0220(8) -0.0003(6) 0.0049(6) -0.0060(6)
C31 0.0298(8) 0.0195(7) 0.0184(7) -0.0048(6) 0.0037(6) -0.0041(6)
C32 0.0289(8) 0.0251(8) 0.0152(7) -0.0032(6) 0.0084(6) -0.0013(6)
C33 0.0187(6) 0.0211(7) 0.0168(7) -0.0005(6) 0.0068(5) -0.0022(6)
C34 0.0186(6) 0.0127(6) 0.0161(7) 0.0013(5) 0.0062(5) 0.0025(5)
C35 0.0220(7) 0.0286(8) 0.0219(8) 0.0085(7) 0.0100(6) 0.0052(6)
C36 0.0376(9) 0.0383(10) 0.0247(9) 0.0154(8) 0.0152(7) 0.0088(8)
C37 0.0310(8) 0.0274(8) 0.0195(8) 0.0064(7) 0.0032(6) 0.0080(7)
C38 0.0197(7) 0.0188(7) 0.0249(8) 0.0006(6) 0.0035(6) 0.0050(6)
C39 0.0208(7) 0.0155(7) 0.0207(7) 0.0004(6) 0.0090(6) 0.0027(5)
C40 0.0223(7) 0.0128(6) 0.0152(7) 0.0021(5) 0.0046(5) 0.0003(5)
C41 0.0233(7) 0.0175(7) 0.0243(8) -0.0017(6) 0.0069(6) -0.0019(6)
C42 0.0234(8) 0.0208(8) 0.0312(9) 0.0028(7) 0.0014(7) -0.0056(6)
C43 0.0439(10) 0.0173(8) 0.0246(8) -0.0021(7) 0.0017(7) -0.0079(7)
C44 0.0677(13) 0.0195(8) 0.0354(10) -0.0096(8) 0.0262(9) -0.0055(8)
C45 0.0460(10) 0.0185(8) 0.0377(10) -0.0053(7) 0.0269(8) -0.0052(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 B2 1.8550(15) . ?
Fe1 P3 2.1977(4) . ?
Fe1 P2 2.2088(4) . ?
Fe1 P1 2.2119(4) . ?
Fe1 H47 1.570(17) . ?
Fe1 H48 1.615(15) . ?
Fe1 H49 1.612(15) . ?
P1 C7 1.8250(12) . ?
P1 C10 1.8360(14) . ?
P1 C16 1.8435(14) . ?
P2 C8 1.8071(12) . ?
P2 C28 1.8433(14) . ?
P2 C22 1.8450(13) . ?
P3 C9 1.8129(12) . ?
P3 C34 1.8398(14) . ?
P3 C40 1.8459(14) . ?
B1 C1 1.6320(18) . ?
B1 C7 1.664(2) . ?
B1 C9 1.668(2) . ?
B1 C8 1.6731(19) . ?
B2 H46 1.072(15) . ?
B2 H47 1.198(18) . ?
B2 H48 1.181(15) . ?
B2 H49 1.260(16) . ?
C1 C6 1.3991(19) . ?
C1 C2 1.4001(19) . ?
C2 C3 1.3915(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3987(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.3880(18) . ?
C10 C11 1.4033(18) . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.3901(18) . ?
C16 C21 1.4027(19) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3935(17) . ?
C22 C27 1.3963(19) . ?
C23 C24 1.3918(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3866(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3902(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.3948(18) . ?
C28 C29 1.3984(18) . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.3929(19) . ?
C34 C39 1.3963(18) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.387(2) . ?
C40 C41 1.3901(19) . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(2) . ?
C44 H44 0.9500 . ?
C45 H45 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
B2 Fe1 P3 124.50(5) . . ?
B2 Fe1 P2 126.54(5) . . ?
P3 Fe1 P2 89.034(15) . . ?
B2 Fe1 P1 124.24(5) . . ?
P3 Fe1 P1 89.531(16) . . ?
P2 Fe1 P1 92.062(15) . . ?
B2 Fe1 H47 39.9(7) . . ?
P3 Fe1 H47 164.3(7) . . ?
P2 Fe1 H47 102.9(7) . . ?
P1 Fe1 H47 100.1(7) . . ?
B2 Fe1 H48 39.0(5) . . ?
P3 Fe1 H48 97.8(5) . . ?
P2 Fe1 H48 164.7(5) . . ?
P1 Fe1 H48 101.6(5) . . ?
H47 Fe1 H48 68.3(8) . . ?
B2 Fe1 H49 41.9(6) . . ?
P3 Fe1 H49 102.0(6) . . ?
P2 Fe1 H49 96.4(6) . . ?
P1 Fe1 H49 165.8(6) . . ?
H47 Fe1 H49 66.9(8) . . ?
H48 Fe1 H49 68.9(8) . . ?
C7 P1 C10 109.17(6) . . ?
C7 P1 C16 103.95(6) . . ?
C10 P1 C16 100.99(6) . . ?
C7 P1 Fe1 115.64(5) . . ?
C10 P1 Fe1 110.35(4) . . ?
C16 P1 Fe1 115.57(4) . . ?
C8 P2 C28 105.95(6) . . ?
C8 P2 C22 107.88(6) . . ?
C28 P2 C22 99.00(6) . . ?
C8 P2 Fe1 114.10(5) . . ?
C28 P2 Fe1 113.47(4) . . ?
C22 P2 Fe1 115.06(4) . . ?
C9 P3 C34 105.86(6) . . ?
C9 P3 C40 107.09(6) . . ?
C34 P3 C40 100.31(6) . . ?
C9 P3 Fe1 115.07(5) . . ?
C34 P3 Fe1 113.49(4) . . ?
C40 P3 Fe1 113.69(4) . . ?
C1 B1 C7 109.01(11) . . ?
C1 B1 C9 110.16(11) . . ?
C7 B1 C9 110.29(11) . . ?
C1 B1 C8 107.73(10) . . ?
C7 B1 C8 108.54(10) . . ?
C9 B1 C8 111.05(10) . . ?
Fe1 B2 H46 178.6(9) . . ?
Fe1 B2 H47 57.2(8) . . ?
H46 B2 H47 123.5(12) . . ?
Fe1 B2 H48 59.5(7) . . ?
H46 B2 H48 121.1(11) . . ?
H47 B2 H48 97.4(11) . . ?
Fe1 B2 H49 58.7(7) . . ?
H46 B2 H49 120.0(11) . . ?
H47 B2 H49 91.1(11) . . ?
H48 B2 H49 96.7(10) . . ?
C6 C1 C2 115.35(12) . . ?
C6 C1 B1 123.89(12) . . ?
C2 C1 B1 120.71(12) . . ?
C3 C2 C1 122.72(14) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.14(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 118.93(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.26(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 122.56(14) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
B1 C7 P1 113.18(8) . . ?
B1 C7 H7A 108.9 . . ?
P1 C7 H7A 108.9 . . ?
B1 C7 H7B 108.9 . . ?
P1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
B1 C8 P2 112.68(9) . . ?
B1 C8 H8A 109.1 . . ?
P2 C8 H8A 109.1 . . ?
B1 C8 H8B 109.1 . . ?
P2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
B1 C9 P3 113.77(9) . . ?
B1 C9 H9A 108.8 . . ?
P3 C9 H9A 108.8 . . ?
B1 C9 H9B 108.8 . . ?
P3 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 118.32(12) . . ?
C15 C10 P1 124.38(10) . . ?
C11 C10 P1 117.25(10) . . ?
C12 C11 C10 121.02(13) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.08(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.80(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.08(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.68(12) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C21 118.06(13) . . ?
C17 C16 P1 121.90(10) . . ?
C21 C16 P1 120.03(10) . . ?
C18 C17 C16 121.04(13) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.21(13) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.45(14) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.63(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.53(13) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 118.56(12) . . ?
C23 C22 P2 121.60(10) . . ?
C27 C22 P2 119.83(10) . . ?
C24 C23 C22 120.61(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.42(12) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.26(13) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.42(13) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.71(12) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118.20(12) . . ?
C33 C28 P2 123.50(10) . . ?
C29 C28 P2 118.26(10) . . ?
C30 C29 C28 121.11(13) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.86(13) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.94(14) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.33(13) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.54(12) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C39 117.80(13) . . ?
C35 C34 P3 119.29(10) . . ?
C39 C34 P3 122.90(10) . . ?
C36 C35 C34 121.07(13) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.64(14) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.10(14) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 120.41(13) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.95(13) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 118.04(13) . . ?
C45 C40 P3 120.23(11) . . ?
C41 C40 P3 121.72(11) . . ?
C42 C41 C40 120.86(14) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.33(14) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.82(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 119.77(16) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.14(14) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full 38.48
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max 1.715
_refine_diff_density_min -0.900
_refine_diff_density_rms 0.100


data_02278
_database_code_depnum_ccdc_archive 'CCDC 250212'

#------------------------------------------------------------------------------

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 02278
_chemical_melting_point ?
_chemical_formula_moiety 'C45 H38 B2 Fe N6'
_chemical_formula_sum 'C45 H38 B2 Fe N6'
_chemical_formula_weight 740.28

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a 16.185(1)
_cell_length_b 16.185(1)
_cell_length_c 25.833(3)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 5860.7(9)
_cell_formula_units_Z 6
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 979
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?

_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.12
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.258
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2316
_exptl_absorpt_coefficient_mu 0.426
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.933093
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_process_details 'SADABS, R. Blessing, 1995'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Siemens SMART Platform CCD'
_diffrn_measurement_method 'area detector, omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 21147
_diffrn_reflns_av_R_equivalents 0.0339
_diffrn_reflns_av_sigmaI/netI 0.0319
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_theta_min 2.14
_diffrn_reflns_theta_max 27.85
_reflns_number_total 3099
_reflns_number_gt 2764
_reflns_threshold_expression >2sigma(I)

_computing_data_collection 'SMART, Bruker'
_computing_cell_refinement 'SAINT, Bruker'
_computing_data_reduction 'SAINT, Bruker'
_computing_structure_solution SIR97
_computing_structure_refinement SHELXL-97
_computing_molecular_graphics 'SHELXTL, Bruker'
_computing_publication_material ?

_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^)+(0.0254P)^2^+3.8546P] 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_abs_structure_details
'Flack H D (1983), 1537 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.017(13)
_refine_ls_number_reflns 3099
_refine_ls_number_parameters 171
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0357
_refine_ls_R_factor_gt 0.0281
_refine_ls_wR_factor_ref 0.0648
_refine_ls_wR_factor_gt 0.0621
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_restrained_S_all 1.015
_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 0.0000 0.0000 0.188514(15) 0.02329(9) Uani 1 3 d S . .
B2 B 0.0000 0.0000 0.10784(15) 0.0420(9) Uani 1 3 d S . .
H3 H 0.0637(16) -0.0063(16) 0.1241(9) 0.054(6) Uiso 1 1 d . . .
H2 H 0.0000 0.0000 0.070(2) 0.082(18) Uiso 1 3 d S . .
N11 N 0.11910(9) 0.08001(9) 0.23656(5) 0.0230(3) Uani 1 1 d . . .
N12 N 0.10303(9) 0.06266(9) 0.28841(5) 0.0224(3) Uani 1 1 d . . .
B1 B 0.0000 0.0000 0.30901(12) 0.0220(6) Uani 1 3 d S . .
H1 H 0.0000 0.0000 0.3494(11) 0.015(7) Uiso 1 3 d S . .
C1 C 0.21430(11) 0.13310(11) 0.23034(6) 0.0253(3) Uani 1 1 d . . .
C2 C 0.25983(12) 0.14791(11) 0.27819(7) 0.0297(4) Uani 1 1 d . . .
H4A H 0.3266 0.1816 0.2846 0.036 Uiso 1 1 calc R . .
C3 C 0.18751(11) 0.10333(11) 0.31431(6) 0.0262(3) Uani 1 1 d . . .
C4 C 0.25793(11) 0.17268(11) 0.17946(6) 0.0262(3) Uani 1 1 d . . .
C5 C 0.33367(12) 0.16286(13) 0.16136(7) 0.0331(4) Uani 1 1 d . . .
H5A H 0.3548 0.1270 0.1808 0.040 Uiso 1 1 calc R . .
C6 C 0.37830(13) 0.20520(14) 0.11519(7) 0.0396(4) Uani 1 1 d . . .
H6A H 0.4296 0.1979 0.1029 0.048 Uiso 1 1 calc R . .
C7 C 0.34847(12) 0.25789(13) 0.08710(7) 0.0371(4) Uani 1 1 d . . .
H7A H 0.3796 0.2872 0.0556 0.045 Uiso 1 1 calc R . .
C8 C 0.27370(14) 0.26817(13) 0.10455(7) 0.0386(4) Uani 1 1 d . . .
H8A H 0.2533 0.3045 0.0851 0.046 Uiso 1 1 calc R . .
C9 C 0.22823(12) 0.22556(12) 0.15059(7) 0.0334(4) Uani 1 1 d . . .
H9A H 0.1765 0.2326 0.1624 0.040 Uiso 1 1 calc R . .
C10 C 0.19584(12) 0.09949(11) 0.37111(6) 0.0293(3) Uani 1 1 d . . .
C11 C 0.25781(14) 0.07141(13) 0.39150(8) 0.0394(4) Uani 1 1 d . . .
H11A H 0.2940 0.0551 0.3691 0.047 Uiso 1 1 calc R . .
C12 C 0.26623(17) 0.06739(15) 0.44516(9) 0.0503(5) Uani 1 1 d . . .
H12A H 0.3086 0.0485 0.4591 0.060 Uiso 1 1 calc R . .
C13 C 0.21400(18) 0.09044(16) 0.47794(8) 0.0528(6) Uani 1 1 d . . .
H13A H 0.2194 0.0862 0.5143 0.063 Uiso 1 1 calc R . .
C14 C 0.15367(15) 0.11975(15) 0.45814(8) 0.0450(5) Uani 1 1 d . . .
H14A H 0.1181 0.1362 0.4809 0.054 Uiso 1 1 calc R . .
C15 C 0.14491(13) 0.12518(12) 0.40491(7) 0.0330(4) Uani 1 1 d . . .
H15A H 0.1041 0.1464 0.3914 0.040 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02434(11) 0.02434(11) 0.02121(16) 0.000 0.000 0.01217(6)
B2 0.0519(15) 0.0519(15) 0.0222(18) 0.000 0.000 0.0259(7)
N11 0.0234(6) 0.0226(6) 0.0231(6) 0.0000(5) 0.0021(5) 0.0115(5)
N12 0.0231(6) 0.0224(6) 0.0213(6) -0.0006(5) -0.0013(5) 0.0110(5)
B1 0.0206(8) 0.0206(8) 0.0249(16) 0.000 0.000 0.0103(4)
C1 0.0239(7) 0.0202(7) 0.0321(9) -0.0011(6) 0.0023(7) 0.0113(6)
C2 0.0225(8) 0.0285(8) 0.0363(9) -0.0001(7) -0.0024(7) 0.0114(7)
C3 0.0240(7) 0.0219(7) 0.0317(8) -0.0003(6) -0.0034(6) 0.0108(6)
C4 0.0217(7) 0.0238(8) 0.0299(8) -0.0025(6) 0.0012(6) 0.0090(6)
C5 0.0256(8) 0.0392(10) 0.0356(9) 0.0005(8) 0.0015(6) 0.0171(8)
C6 0.0256(9) 0.0523(12) 0.0381(10) -0.0035(8) 0.0053(7) 0.0173(8)
C7 0.0300(9) 0.0375(10) 0.0274(8) -0.0004(7) 0.0038(7) 0.0046(7)
C8 0.0453(11) 0.0348(9) 0.0366(10) 0.0068(8) 0.0042(8) 0.0206(9)
C9 0.0341(9) 0.0338(9) 0.0366(9) 0.0044(7) 0.0072(7) 0.0202(7)
C10 0.0296(8) 0.0234(8) 0.0296(8) -0.0010(7) -0.0092(6) 0.0091(7)
C11 0.0429(10) 0.0327(9) 0.0442(11) -0.0045(8) -0.0156(8) 0.0201(8)
C12 0.0599(14) 0.0426(11) 0.0489(13) -0.0010(9) -0.0252(10) 0.0258(10)
C13 0.0633(14) 0.0475(12) 0.0333(11) 0.0003(9) -0.0180(10) 0.0169(11)
C14 0.0456(11) 0.0474(12) 0.0313(10) -0.0051(8) -0.0061(9) 0.0152(10)
C15 0.0320(9) 0.0319(9) 0.0289(9) -0.0026(7) -0.0072(7) 0.0114(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 B2 2.084(4) . ?
Fe1 N11 2.1064(14) . ?
Fe1 N11 2.1064(14) 2 ?
Fe1 N11 2.1064(14) 3 ?
Fe1 H3 1.99(2) . ?
B2 H3 1.16(2) . ?
B2 H2 0.98(5) . ?
N11 C1 1.347(2) . ?
N11 N12 1.3668(18) . ?
N12 C3 1.360(2) . ?
N12 B1 1.5496(17) . ?
B1 N12 1.5496(17) 3 ?
B1 N12 1.5496(17) 2 ?
B1 H1 1.04(3) . ?
C1 C2 1.397(2) . ?
C1 C4 1.478(2) . ?
C2 C3 1.384(2) . ?
C2 H4A 0.9500 . ?
C3 C10 1.478(2) . ?
C4 C9 1.390(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.385(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.398(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 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
B2 Fe1 N11 126.10(4) . . ?
B2 Fe1 N11 126.10(4) . 2 ?
N11 Fe1 N11 88.81(5) . 2 ?
B2 Fe1 N11 126.10(4) . 3 ?
N11 Fe1 N11 88.81(5) . 3 ?
N11 Fe1 N11 88.81(5) 2 3 ?
B2 Fe1 H3 33.1(7) . . ?
N11 Fe1 H3 100.7(7) . . ?
N11 Fe1 H3 157.2(7) 2 . ?
N11 Fe1 H3 111.9(7) 3 . ?
Fe1 B2 H3 68.8(12) . . ?
Fe1 B2 H2 180.000(3) . . ?
H3 B2 H2 111.2(12) . . ?
C1 N11 N12 106.71(13) . . ?
C1 N11 Fe1 136.49(11) . . ?
N12 N11 Fe1 115.44(10) . . ?
C3 N12 N11 109.91(13) . . ?
C3 N12 B1 129.81(16) . . ?
N11 N12 B1 120.20(15) . . ?
N12 B1 N12 108.85(12) 3 . ?
N12 B1 N12 108.85(12) 3 2 ?
N12 B1 N12 108.85(12) . 2 ?
N12 B1 H1 110.09(12) 3 . ?
N12 B1 H1 110.09(12) . . ?
N12 B1 H1 110.09(12) 2 . ?
N11 C1 C2 109.93(14) . . ?
N11 C1 C4 121.93(14) . . ?
C2 C1 C4 128.01(14) . . ?
C3 C2 C1 105.72(14) . . ?
C3 C2 H4A 127.1 . . ?
C1 C2 H4A 127.1 . . ?
N12 C3 C2 107.71(14) . . ?
N12 C3 C10 123.97(14) . . ?
C2 C3 C10 128.32(15) . . ?
C9 C4 C5 119.03(15) . . ?
C9 C4 C1 120.45(14) . . ?
C5 C4 C1 120.39(15) . . ?
C6 C5 C4 120.22(17) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C7 C6 C5 120.15(16) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 120.22(17) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 120.03(18) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C4 120.36(16) . . ?
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C11 C10 C15 119.18(17) . . ?
C11 C10 C3 118.97(17) . . ?
C15 C10 C3 121.84(15) . . ?
C10 C11 C12 119.49(19) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 120.77(19) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 120.14(19) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 120.32(18) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?

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
B2 Fe1 N11 C1 -10.72(17) . . . . ?
N11 Fe1 N11 C1 -146.31(16) 2 . . . ?
N11 Fe1 N11 C1 124.86(17) 3 . . . ?
B2 Fe1 N11 N12 -175.16(7) . . . . ?
N11 Fe1 N11 N12 49.26(8) 2 . . . ?
N11 Fe1 N11 N12 -39.58(8) 3 . . . ?
C1 N11 N12 C3 -0.90(16) . . . . ?
Fe1 N11 N12 C3 167.98(9) . . . . ?
C1 N11 N12 B1 -178.00(10) . . . . ?
Fe1 N11 N12 B1 -9.12(14) . . . . ?
C3 N12 B1 N12 -111.3(2) . . . 3 ?
N11 N12 B1 N12 65.17(16) . . . 3 ?
C3 N12 B1 N12 130.22(19) . . . 2 ?
N11 N12 B1 N12 -53.34(18) . . . 2 ?
N12 N11 C1 C2 1.53(17) . . . . ?
Fe1 N11 C1 C2 -163.81(11) . . . . ?
N12 N11 C1 C4 -174.62(13) . . . . ?
Fe1 N11 C1 C4 20.0(2) . . . . ?
N11 C1 C2 C3 -1.58(18) . . . . ?
C4 C1 C2 C3 174.27(15) . . . . ?
N11 N12 C3 C2 -0.08(16) . . . . ?
B1 N12 C3 C2 176.65(11) . . . . ?
N11 N12 C3 C10 179.00(14) . . . . ?
B1 N12 C3 C10 -4.3(2) . . . . ?
C1 C2 C3 N12 0.99(17) . . . . ?
C1 C2 C3 C10 -178.04(16) . . . . ?
N11 C1 C4 C9 52.2(2) . . . . ?
C2 C1 C4 C9 -123.24(19) . . . . ?
N11 C1 C4 C5 -132.09(17) . . . . ?
C2 C1 C4 C5 52.5(2) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
C1 C4 C5 C6 -175.92(16) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C5 C4 C9 C8 -0.3(2) . . . . ?
C1 C4 C9 C8 175.54(16) . . . . ?
N12 C3 C10 C11 130.37(17) . . . . ?
C2 C3 C10 C11 -50.8(2) . . . . ?
N12 C3 C10 C15 -51.0(2) . . . . ?
C2 C3 C10 C15 127.84(18) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C3 C10 C11 C12 -179.93(17) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C10 1.1(3) . . . . ?
C11 C10 C15 C14 -2.1(3) . . . . ?
C3 C10 C15 C14 179.32(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 27.85
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.262
_refine_diff_density_min -0.265
_refine_diff_density_rms 0.033