# Copyright The Royal Society of Chemistry, 1998 


data_reniob 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C24 H54 B2 F8 Fe N2 P4' 
_chemical_formula_weight          724.04 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 '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' 
 
_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                    17.265(4) 
_cell_length_b                    14.8580(5) 
_cell_length_c                    13.528(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.414(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3464.0(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       8
_cell_measurement_theta_max       13 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.388 
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1520 
_exptl_absorpt_coefficient_mu     0.682 
_exptl_absorpt_correction_type    'empirical via \y-scan North et al. (1968)'
_exptl_absorpt_correction_T_min   0.961
_exptl_absorpt_correction_T_max   0.999
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus rotating anode' 
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device        'CAD4-Enraf Nonius' 
_diffrn_measurement_method        '\w-2\q scan'
_diffrn_standards_number          3
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   3600 
_diffrn_standards_decay_%         0.027
_diffrn_reflns_number             5175 
_diffrn_reflns_av_R_equivalents   0.0443 
_diffrn_reflns_av_sigmaI/netI     0.0226 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.81 
_diffrn_reflns_theta_max          29.99 
_reflns_number_total              5024 
_reflns_number_observed           3593 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'CAD-4 software (Enraf Nonius, 1989)' 
_computing_cell_refinement        'CAD-4 software (Enraf Nonius, 1989)'
_computing_data_reduction         'process-MolEN, (Fair, 1990)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'ORTEP (Johnson, 1976)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 519 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+6.4112P] 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     noref
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_number_reflns          4505 
_refine_ls_number_parameters      185 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0868 
_refine_ls_R_factor_obs           0.0602 
_refine_ls_wR_factor_all          0.1934 
_refine_ls_wR_factor_obs          0.1595 
_refine_ls_goodness_of_fit_all    1.047 
_refine_ls_goodness_of_fit_obs    1.085 
_refine_ls_restrained_S_all       1.109 
_refine_ls_restrained_S_obs       1.085 
_refine_ls_shift/esd_max          -0.065 
_refine_ls_shift/esd_mean         0.006 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.2500 0.2500 0.0000 0.0328(2) Uani 1 d S . 
P1 P 0.22321(5) 0.24466(5) -0.16650(6) 0.0422(2) Uani 1 d . . 
P2 P 0.22602(5) 0.40042(5) 0.01404(6) 0.0439(2) Uani 1 d . . 
C10 C 0.1979(3) 0.1279(3) -0.1956(3) 0.0744(12) Uani 1 d . . 
H10A H 0.1459(3) 0.1153(3) -0.1759(3) 0.131(5) Uiso 1 calc R . 
H10B H 0.1988(3) 0.1182(3) -0.2665(3) 0.131(5) Uiso 1 calc R . 
C20 C 0.2463(3) 0.4336(3) 0.1430(3) 0.0710(11) Uani 1 d . . 
H20A H 0.2672(3) 0.4942(3) 0.1451(3) 0.131(5) Uiso 1 calc R . 
H20B H 0.1982(3) 0.4340(3) 0.1766(3) 0.131(5) Uiso 1 calc R . 
C11 C 0.1386(3) 0.3056(4) -0.2202(4) 0.0820(14) Uani 1 d . . 
H11A H 0.1009(3) 0.3096(4) -0.1699(4) 0.131(5) Uiso 1 calc R . 
H11B H 0.1549(3) 0.3665(4) -0.2342(4) 0.131(5) Uiso 1 calc R . 
C12 C 0.0975(3) 0.2690(4) -0.3127(4) 0.090(2) Uani 1 d . . 
H12A H 0.0546(3) 0.3074(4) -0.3324(4) 0.131(5) Uiso 1 calc R . 
H12B H 0.0787(3) 0.2095(4) -0.3002(4) 0.131(5) Uiso 1 calc R . 
H12C H 0.1329(3) 0.2666(4) -0.3647(4) 0.131(5) Uiso 1 calc R . 
C13 C 0.3023(3) 0.2734(4) -0.2433(3) 0.091(2) Uani 1 d . . 
H13A H 0.3106(3) 0.3378(4) -0.2373(3) 0.131(5) Uiso 1 calc R . 
H13B H 0.3487(3) 0.2444(4) -0.2145(3) 0.131(5) Uiso 1 calc R . 
C14 C 0.2974(4) 0.2520(5) -0.3500(4) 0.122(3) Uani 1 d . . 
H14A H 0.3438(4) 0.2717(5) -0.3791(4) 0.131(5) Uiso 1 calc R . 
H14B H 0.2534(4) 0.2821(5) -0.3816(4) 0.131(5) Uiso 1 calc R . 
H14C H 0.2917(4) 0.1881(5) -0.3587(4) 0.131(5) Uiso 1 calc R . 
C21 C 0.1270(2) 0.4419(3) -0.0083(4) 0.0714(11) Uani 1 d . . 
H21A H 0.1136(2) 0.4387(3) -0.0789(4) 0.131(5) Uiso 1 calc R . 
H21B H 0.0924(2) 0.4017(3) 0.0243(4) 0.131(5) Uiso 1 calc R . 
C22 C 0.1123(3) 0.5378(3) 0.0265(4) 0.0863(15) Uani 1 d . . 
H22A H 0.0589(3) 0.5532(3) 0.0115(4) 0.131(5) Uiso 1 calc R . 
H22B H 0.1450(3) 0.5788(3) -0.0067(4) 0.131(5) Uiso 1 calc R . 
H22C H 0.1237(3) 0.5417(3) 0.0967(4) 0.131(5) Uiso 1 calc R . 
C23 C 0.2805(3) 0.4754(3) -0.0646(4) 0.0750(12) Uani 1 d . . 
H23A H 0.3040(3) 0.4381(3) -0.1135(4) 0.131(5) Uiso 1 calc R . 
H23B H 0.2430(3) 0.5139(3) -0.1004(4) 0.131(5) Uiso 1 calc R . 
C24 C 0.3392(4) 0.5316(5) -0.0219(6) 0.124(2) Uiso 1 d . . 
H24A H 0.3616(4) 0.5662(5) -0.0729(6) 0.131(5) Uiso 1 calc R . 
H24B H 0.3786(4) 0.4954(5) 0.0115(6) 0.131(5) Uiso 1 calc R . 
H24C H 0.3172(4) 0.5716(5) 0.0247(6) 0.131(5) Uiso 1 calc R . 
N1 N 0.14435(14) 0.2236(2) 0.0177(2) 0.0405(5) Uani 1 d . . 
C1 C 0.0818(2) 0.2064(2) 0.0305(3) 0.0485(7) Uani 1 d . . 
C2 C 0.0018(2) 0.1842(4) 0.0480(4) 0.0775(13) Uani 1 d . . 
H2A H -0.0242(2) 0.1641(4) -0.0127(4) 0.131(5) Uiso 1 calc R . 
H2B H -0.0239(2) 0.2365(4) 0.0716(4) 0.131(5) Uiso 1 calc R . 
H2C H 0.0008(2) 0.1372(4) 0.0966(4) 0.131(5) Uiso 1 calc R . 
B1 B 0.0000 -0.0053(5) 0.2500 0.067(2) Uani 1 d S . 
F11 F 0.0646(2) 0.0464(3) 0.2506(3) 0.1199(12) Uani 1 d . . 
F12 F -0.0055(2) -0.0587(3) 0.1688(3) 0.1261(14) Uani 1 d . . 
B2 B 0.5000 0.0890(7) 0.7500 0.085(2) Uani 1 d S . 
F21 F 0.4395(4) 0.0380(6) 0.7288(5) 0.246(4) Uani 1 d . . 
F22 F 0.4832(4) 0.1341(4) 0.8280(4) 0.169(2) Uani 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 0.0268(2) 0.0327(3) 0.0392(3) 0.0010(2) 0.0037(2) -0.0059(2) 
P1 0.0435(4) 0.0429(4) 0.0400(4) 0.0011(3) 0.0016(3) -0.0067(3) 
P2 0.0465(4) 0.0333(3) 0.0516(4) 0.0003(3) 0.0013(3) -0.0037(3) 
C10 0.103(3) 0.056(2) 0.062(2) -0.009(2) -0.014(2) -0.012(2) 
C20 0.106(3) 0.048(2) 0.058(2) -0.012(2) -0.010(2) 0.003(2) 
C11 0.080(3) 0.096(3) 0.067(3) -0.006(2) -0.022(2) 0.020(3) 
C12 0.088(3) 0.102(4) 0.074(3) 0.009(3) -0.029(3) -0.010(3) 
C13 0.082(3) 0.140(5) 0.054(2) -0.006(3) 0.020(2) -0.049(3) 
C14 0.103(4) 0.199(9) 0.067(3) 0.003(4) 0.035(3) -0.018(4) 
C21 0.060(2) 0.049(2) 0.105(3) -0.009(2) 0.002(2) 0.014(2) 
C22 0.092(3) 0.056(2) 0.111(4) -0.010(2) 0.000(3) 0.028(2) 
C23 0.087(3) 0.051(2) 0.088(3) 0.011(2) 0.011(2) -0.022(2) 
N1 0.0343(11) 0.0421(12) 0.0452(13) 0.0010(10) 0.0030(9) -0.0061(9) 
C1 0.0366(14) 0.055(2) 0.054(2) 0.0048(14) 0.0029(12) -0.0073(13) 
C2 0.036(2) 0.108(4) 0.089(3) 0.009(3) 0.009(2) -0.018(2) 
B1 0.060(4) 0.067(4) 0.074(4) 0.000 0.005(3) 0.000 
F11 0.086(2) 0.111(3) 0.161(3) 0.014(2) -0.003(2) -0.039(2) 
F12 0.116(3) 0.138(3) 0.126(3) -0.058(2) 0.019(2) -0.007(2) 
B2 0.095(6) 0.093(6) 0.069(4) 0.000 0.025(4) 0.000 
F21 0.272(7) 0.307(9) 0.165(5) -0.061(5) 0.057(5) -0.180(7) 
F22 0.222(5) 0.160(4) 0.130(4) -0.042(3) 0.055(4) 0.015(4) 
 
_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 N1 1.895(2) . ? 
Fe1 N1 1.895(2) 7 ? 
Fe1 P1 2.2736(11) . ? 
Fe1 P1 2.2737(11) 7 ? 
Fe1 P2 2.2829(8) 7 ? 
Fe1 P2 2.2829(8) . ? 
P1 C13 1.816(4) . ? 
P1 C10 1.826(4) . ? 
P1 C11 1.832(4) . ? 
P2 C21 1.825(4) . ? 
P2 C20 1.826(4) . ? 
P2 C23 1.838(4) . ? 
C10 C20 1.478(6) 7 ? 
C20 C10 1.478(6) 7 ? 
C11 C12 1.504(6) . ? 
C13 C14 1.475(8) . ? 
C21 C22 1.527(5) . ? 
C23 C24 1.410(8) . ? 
N1 C1 1.133(4) . ? 
C1 C2 1.453(4) . ? 
B1 F11 1.353(5) 2 ? 
B1 F11 1.353(5) . ? 
B1 F12 1.354(5) . ? 
B1 F12 1.354(5) 2 ? 
B2 F22 1.297(6) 2_656 ? 
B2 F22 1.297(6) . ? 
B2 F21 1.308(7) 2_656 ? 
B2 F21 1.308(7) . ? 
 
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 
N1 Fe1 N1 180.0 . 7 ? 
N1 Fe1 P1 88.71(8) . . ? 
N1 Fe1 P1 91.30(8) 7 . ? 
N1 Fe1 P1 91.29(8) . 7 ? 
N1 Fe1 P1 88.71(8) 7 7 ? 
P1 Fe1 P1 180.0 . 7 ? 
N1 Fe1 P2 89.33(8) . 7 ? 
N1 Fe1 P2 90.67(8) 7 7 ? 
P1 Fe1 P2 84.87(3) . 7 ? 
P1 Fe1 P2 95.13(3) 7 7 ? 
N1 Fe1 P2 90.67(8) . . ? 
N1 Fe1 P2 89.33(8) 7 . ? 
P1 Fe1 P2 95.13(3) . . ? 
P1 Fe1 P2 84.87(3) 7 . ? 
P2 Fe1 P2 180.0 7 . ? 
C13 P1 C10 106.2(3) . . ? 
C13 P1 C11 105.4(3) . . ? 
C10 P1 C11 102.1(2) . . ? 
C13 P1 Fe1 116.3(2) . . ? 
C10 P1 Fe1 106.18(14) . . ? 
C11 P1 Fe1 119.1(2) . . ? 
C21 P2 C20 101.1(2) . . ? 
C21 P2 C23 101.8(2) . . ? 
C20 P2 C23 108.3(2) . . ? 
C21 P2 Fe1 119.30(13) . . ? 
C20 P2 Fe1 108.54(13) . . ? 
C23 P2 Fe1 116.4(2) . . ? 
C20 C10 P1 110.0(3) 7 . ? 
C10 C20 P2 112.1(3) 7 . ? 
C12 C11 P1 118.5(4) . . ? 
C14 C13 P1 120.5(4) . . ? 
C22 C21 P2 115.8(3) . . ? 
C24 C23 P2 120.1(4) . . ? 
C1 N1 Fe1 178.1(3) . . ? 
N1 C1 C2 179.4(4) . . ? 
F11 B1 F11 110.8(6) 2 . ? 
F11 B1 F12 108.1(2) 2 . ? 
F11 B1 F12 110.8(2) . . ? 
F11 B1 F12 110.8(2) 2 2 ? 
F11 B1 F12 108.1(2) . 2 ? 
F12 B1 F12 108.2(7) . 2 ? 
F22 B2 F22 117.8(9) 2_656 . ? 
F22 B2 F21 105.3(4) 2_656 2_656 ? 
F22 B2 F21 109.6(4) . 2_656 ? 
F22 B2 F21 109.6(4) 2_656 . ? 
F22 B2 F21 105.3(4) . . ? 
F21 B2 F21 109.2(11) 2_656 . ? 
 
_refine_diff_density_max    0.840 
_refine_diff_density_min   -0.688 
_refine_diff_density_rms    0.085 

#=END

 
data_shelxb 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C38 H66 B2 F8 Fe N2 O2 P4' 
_chemical_formula_weight          936.28 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P21/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                    15.732(2) 
_cell_length_b                    17.723(2) 
_cell_length_c                    16.723(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.330(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4634.3(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       9
_cell_measurement_theta_max       12 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.342 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1968 
_exptl_absorpt_coefficient_mu     0.530 
_exptl_absorpt_correction_type    'empirical via \y-scan North et al. (1968)'
_exptl_absorpt_correction_T_min   0.92
_exptl_absorpt_correction_T_max   0.99
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus rotating anode' 
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device        'CAD4-Enraf Nonius' 
_diffrn_measurement_method        '\w-2\q scan'
_diffrn_standards_number          3
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   3600 
_diffrn_standards_decay_%         0.018 
_diffrn_reflns_number             8421 
_diffrn_reflns_av_R_equivalents   0.0894 
_diffrn_reflns_av_sigmaI/netI     0.2028 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        0 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.68 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              8107 
_reflns_number_observed           2800 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'CAD-4 software (Enraf Nonius, 1989)' 
_computing_cell_refinement        'CAD-4 software (Enraf Nonius, 1989)'
_computing_data_reduction         'process-MolEN, (Fair, 1990)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'ORTEP (Johnson, 1976)' 
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 2097 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. All carbon and boron atoms were
 constrained to be near isotropic.
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1536P)^2^+22.5760P] 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     noref
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_number_reflns          6010 
_refine_ls_number_parameters      517 
_refine_ls_number_restraints      260 
_refine_ls_R_factor_all           0.3135 
_refine_ls_R_factor_obs           0.1361 
_refine_ls_wR_factor_all          0.4743 
_refine_ls_wR_factor_obs          0.2975 
_refine_ls_goodness_of_fit_all    1.068 
_refine_ls_goodness_of_fit_obs    1.293 
_refine_ls_restrained_S_all       1.199 
_refine_ls_restrained_S_obs       1.268 
_refine_ls_shift/esd_max          -0.404 
_refine_ls_shift/esd_mean         0.018 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 1.0000 0.5000 0.5000 0.0444(8) Uani 1 d S . 
P101 P 0.9677(3) 0.4146(2) 0.5952(2) 0.0569(11) Uani 1 d . . 
C110 C 1.0277(13) 0.3296(11) 0.5804(12) 0.093(6) Uani 1 d U . 
H1A H 1.0883(13) 0.3381(11) 0.5956(12) 0.111 Uiso 1 calc R . 
H1B H 1.0090(13) 0.2889(11) 0.6131(12) 0.111 Uiso 1 calc R . 
C111 C 0.8584(11) 0.3797(11) 0.5834(11) 0.082(6) Uani 1 d U . 
H2A H 0.8214(11) 0.4214(11) 0.5944(11) 0.099 Uiso 1 calc R . 
H2B H 0.8443(11) 0.3663(11) 0.5273(11) 0.099 Uiso 1 calc R . 
C112 C 0.8358(17) 0.3154(15) 0.6319(16) 0.156(11) Uani 1 d U . 
H3A H 0.7763(17) 0.3037(15) 0.6190(16) 0.187 Uiso 1 calc R . 
H3B H 0.8466(17) 0.3278(15) 0.6880(16) 0.187 Uiso 1 calc R . 
H3C H 0.8697(17) 0.2724(15) 0.6205(16) 0.187 Uiso 1 calc R . 
C113 C 0.9806(15) 0.4303(14) 0.7075(13) 0.112(7) Uani 1 d U . 
H4A H 0.9455(15) 0.4728(14) 0.7202(13) 0.134 Uiso 1 calc R . 
H4B H 0.9607(15) 0.3860(14) 0.7340(13) 0.134 Uiso 1 calc R . 
C114 C 1.0686(18) 0.4450(16) 0.7378(16) 0.151(10) Uani 1 d U . 
H5A H 1.0728(18) 0.4527(16) 0.7949(16) 0.181 Uiso 1 calc R . 
H5B H 1.0881(18) 0.4893(16) 0.7123(16) 0.181 Uiso 1 calc R . 
H5C H 1.1033(18) 0.4026(16) 0.7262(16) 0.181 Uiso 1 calc R . 
P102 P 1.0393(3) 0.3940(3) 0.4328(3) 0.0594(12) Uani 1 d . . 
C120 C 1.0114(15) 0.3096(11) 0.4917(13) 0.102(7) Uani 1 d U . 
H6A H 0.9518(15) 0.2963(11) 0.4778(13) 0.123 Uiso 1 calc R . 
H6B H 1.0465(15) 0.2669(11) 0.4797(13) 0.123 Uiso 1 calc R . 
C121 C 0.9839(11) 0.3718(9) 0.3337(10) 0.066(5) Uani 1 d U . 
H7A H 0.9231(11) 0.3781(9) 0.3365(10) 0.079 Uiso 1 calc R . 
H7B H 1.0008(11) 0.4090(9) 0.2960(10) 0.079 Uiso 1 calc R . 
C122 C 0.9973(13) 0.2961(11) 0.2995(11) 0.095(6) Uani 1 d U . 
H8A H 0.9648(13) 0.2920(11) 0.2477(11) 0.114 Uiso 1 calc R . 
H8B H 0.9788(13) 0.2581(11) 0.3347(11) 0.114 Uiso 1 calc R . 
H8C H 1.0569(13) 0.2892(11) 0.2941(11) 0.114 Uiso 1 calc R . 
C123 C 1.1525(13) 0.3762(13) 0.4247(13) 0.101(7) Uani 1 d U . 
H9A H 1.1848(13) 0.3939(13) 0.4739(13) 0.121 Uiso 1 calc R . 
H9B H 1.1605(13) 0.3221(13) 0.4225(13) 0.121 Uiso 1 calc R . 
C124 C 1.1892(16) 0.4088(15) 0.3589(15) 0.133(9) Uani 1 d U . 
H10A H 1.2485(16) 0.3952(15) 0.3619(15) 0.159 Uiso 1 calc R . 
H10B H 1.1841(16) 0.4627(15) 0.3610(15) 0.159 Uiso 1 calc R . 
H10C H 1.1598(16) 0.3905(15) 0.3093(15) 0.159 Uiso 1 calc R . 
N101 N 1.1125(7) 0.5060(7) 0.5538(7) 0.046(3) Uani 1 d . . 
C101 C 1.1809(9) 0.5083(9) 0.5840(8) 0.051(4) Uani 1 d U . 
C102 C 1.2720(10) 0.5108(10) 0.6179(10) 0.069(5) Uani 1 d U . 
H11A H 1.2804(10) 0.4790(10) 0.6654(10) 0.082 Uiso 1 calc R . 
H11B H 1.2873(10) 0.5620(10) 0.6339(10) 0.082 Uiso 1 calc R . 
C103 C 1.3295(9) 0.4836(9) 0.5559(9) 0.055(4) Uani 1 d U . 
C104 C 1.3590(11) 0.4118(11) 0.5575(11) 0.075(5) Uani 1 d U . 
H12 H 1.3484(11) 0.3789(11) 0.5986(11) 0.090 Uiso 1 calc R . 
C105 C 1.4051(11) 0.3889(10) 0.4961(10) 0.066(5) Uani 1 d U . 
H12 H 1.4232(11) 0.3391(10) 0.4940(10) 0.079 Uiso 1 calc R . 
C106 C 1.4251(10) 0.4405(10) 0.4366(10) 0.061(4) Uani 1 d U . 
C107 C 1.3974(11) 0.5131(11) 0.4420(11) 0.078(5) Uani 1 d U . 
H13 H 1.4131(11) 0.5481(11) 0.4049(11) 0.094 Uiso 1 calc R . 
C108 C 1.3490(11) 0.5364(10) 0.4978(10) 0.070(5) Uani 1 d U . 
H14 H 1.3289(11) 0.5858(10) 0.4983(10) 0.084 Uiso 1 calc R . 
O1 O 1.4700(8) 0.4210(8) 0.3749(8) 0.090(4) Uani 1 d . . 
C109 C 1.4976(16) 0.3437(14) 0.3705(14) 0.122(8) Uani 1 d U . 
H15A H 1.5283(16) 0.3373(14) 0.3245(14) 0.147 Uiso 1 calc R . 
H15B H 1.4486(16) 0.3111(14) 0.3657(14) 0.147 Uiso 1 calc R . 
H15C H 1.5342(16) 0.3312(14) 0.4185(14) 0.147 Uiso 1 calc R . 
Fe2 Fe 0.5000 0.5000 1.0000 0.0505(8) Uani 1 d S . 
P201 P 0.5466(3) 0.4643(3) 0.8805(3) 0.0627(12) Uani 1 d . . 
C210 C 0.4877(18) 0.5195(15) 0.8014(15) 0.144(10) Uani 1 d U . 
H17A H 0.5292(18) 0.5443(15) 0.7716(15) 0.173 Uiso 1 calc R . 
H17B H 0.4561(18) 0.4845(15) 0.7648(15) 0.173 Uiso 1 calc R . 
C211 C 0.5216(12) 0.3694(10) 0.8465(11) 0.080(5) Uani 1 d U . 
H18A H 0.5597(12) 0.3352(10) 0.8783(11) 0.096 Uiso 1 calc R . 
H18B H 0.4638(12) 0.3579(10) 0.8578(11) 0.096 Uiso 1 calc R . 
C212 C 0.5279(14) 0.3526(12) 0.7570(12) 0.105(7) Uani 1 d U . 
H19A H 0.5133(14) 0.3008(12) 0.7460(12) 0.126 Uiso 1 calc R . 
H19B H 0.5852(14) 0.3619(12) 0.7450(12) 0.126 Uiso 1 calc R . 
H19C H 0.4890(14) 0.3847(12) 0.7244(12) 0.126 Uiso 1 calc R . 
C213 C 0.6646(14) 0.4753(14) 0.8737(14) 0.116(8) Uani 1 d U . 
H20A H 0.6842(14) 0.5169(14) 0.9086(14) 0.140 Uiso 1 calc R . 
H20B H 0.6923(14) 0.4302(14) 0.8967(14) 0.140 Uiso 1 calc R . 
C214 C 0.6968(18) 0.4881(16) 0.7972(16) 0.158(11) Uani 1 d U . 
H21A H 0.7579(18) 0.4923(16) 0.8051(16) 0.190 Uiso 1 calc R . 
H21B H 0.6728(18) 0.5339(16) 0.7738(16) 0.190 Uiso 1 calc R . 
H21C H 0.6809(18) 0.4465(16) 0.7618(16) 0.190 Uiso 1 calc R . 
P202 P 0.5944(3) 0.4261(3) 1.0782(3) 0.0622(12) Uani 1 d . . 
C220 C 0.5673(14) 0.4278(14) 1.1791(12) 0.108(7) Uani 1 d U . 
H22A H 0.5438(14) 0.3789(14) 1.1904(12) 0.130 Uiso 1 calc R . 
H22B H 0.6199(14) 0.4338(14) 1.2147(12) 0.130 Uiso 1 calc R . 
C221 C 0.7054(14) 0.4516(14) 1.0852(15) 0.120(8) Uani 1 d U . 
H23A H 0.7251(14) 0.4410(14) 1.0334(15) 0.144 Uiso 1 calc R . 
H23B H 0.7089(14) 0.5058(14) 1.0928(15) 0.144 Uiso 1 calc R . 
C222 C 0.7687(15) 0.4157(15) 1.1492(14) 0.131(9) Uani 1 d U . 
H24A H 0.8249(15) 0.4352(15) 1.1448(14) 0.157 Uiso 1 calc R . 
H24B H 0.7687(15) 0.3620(15) 1.1418(14) 0.157 Uiso 1 calc R . 
H24C H 0.7525(15) 0.4272(15) 1.2015(14) 0.157 Uiso 1 calc R . 
C223 C 0.5973(19) 0.3247(16) 1.0516(16) 0.143(10) Uani 1 d U . 
H25A H 0.5552(19) 0.3193(16) 1.0051(16) 0.171 Uiso 1 calc R . 
H25B H 0.6525(19) 0.3175(16) 1.0320(16) 0.171 Uiso 1 calc R . 
C224 C 0.5874(22) 0.2681(18) 1.0936(21) 0.197(15) Uani 1 d U . 
H26A H 0.5925(22) 0.2234(18) 1.0620(21) 0.237 Uiso 1 calc R . 
H26B H 0.5317(22) 0.2696(18) 1.1120(21) 0.237 Uiso 1 calc R . 
H26C H 0.6303(22) 0.2676(18) 1.1391(21) 0.237 Uiso 1 calc R . 
N201 N 0.4187(8) 0.4203(7) 0.9951(7) 0.051(3) Uani 1 d . . 
C201 C 0.3695(11) 0.3728(9) 0.9968(9) 0.056(4) Uani 1 d U . 
C202 C 0.3101(9) 0.3133(9) 1.0014(11) 0.062(4) Uani 1 d U . 
H27A H 0.3301(9) 0.2808(9) 1.0462(11) 0.075 Uiso 1 calc R . 
H27B H 0.3078(9) 0.2834(9) 0.9526(11) 0.075 Uiso 1 calc R . 
C203 C 0.2198(10) 0.3406(9) 1.0123(10) 0.057(4) Uani 1 d U . 
C204 C 0.1912(12) 0.3462(10) 1.0901(11) 0.075(5) Uani 1 d U . 
H28 H 0.2278(12) 0.3346(10) 1.1360(11) 0.090 Uiso 1 calc R . 
C205 C 0.1103(13) 0.3687(11) 1.0958(12) 0.086(6) Uani 1 d U . 
H28 H 0.0913(13) 0.3717(11) 1.1465(12) 0.104 Uiso 1 calc R . 
C206 C 0.0541(11) 0.3874(10) 1.0286(11) 0.067(5) Uani 1 d U . 
C207 C 0.0808(10) 0.3843(9) 0.9556(10) 0.061(4) Uani 1 d U . 
H29 H 0.0434(10) 0.3964(9) 0.9104(10) 0.073 Uiso 1 calc R . 
C208 C 0.1652(11) 0.3627(9) 0.9470(10) 0.068(5) Uani 1 d U . 
H30 H 0.1843(11) 0.3633(9) 0.8963(10) 0.081 Uiso 1 calc R . 
O2 O -0.0286(8) 0.4077(9) 1.0426(9) 0.105(5) Uani 1 d . . 
C209 C -0.0882(14) 0.4128(14) 0.9734(15) 0.118(8) Uani 1 d U . 
H31A H -0.1430(14) 0.4270(14) 0.9887(15) 0.141 Uiso 1 calc R . 
H32B H -0.0927(14) 0.3648(14) 0.9467(15) 0.141 Uiso 1 calc R . 
H33C H -0.0694(14) 0.4502(14) 0.9376(15) 0.141 Uiso 1 calc R . 
B1 B 0.2863(10) 0.2008(9) 0.2541(10) 0.090(7) Uani 1 d DU . 
F11 F 0.3325(10) 0.2299(9) 0.1991(9) 0.175(7) Uani 1 d D . 
F12 F 0.2986(12) 0.1279(8) 0.2701(12) 0.202(8) Uani 1 d D . 
F13 F 0.2037(10) 0.2171(13) 0.2397(17) 0.313(17) Uani 1 d D . 
F14 F 0.3133(18) 0.2350(14) 0.3240(12) 0.329(17) Uani 1 d D . 
B2 B 0.7462(9) 0.2354(9) 0.8681(9) 0.046(4) Uani 1 d DU . 
F21 F 0.6983(14) 0.2057(14) 0.8051(11) 0.271(12) Uani 1 d D . 
F22 F 0.8062(14) 0.1866(13) 0.8960(17) 0.300(14) Uani 1 d D . 
F23 F 0.7835(16) 0.2985(11) 0.8459(15) 0.302(14) Uani 1 d D . 
F24 F 0.6950(16) 0.2480(19) 0.9244(14) 0.342(17) Uani 1 d 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 0.048(2) 0.046(2) 0.038(2) 0.0028(15) -0.0008(13) 0.003(2) 
P101 0.064(3) 0.056(3) 0.049(2) 0.017(2) -0.001(2) -0.003(2) 
C110 0.099(10) 0.079(9) 0.099(10) 0.015(8) 0.010(8) 0.009(8) 
C111 0.074(9) 0.088(9) 0.084(9) 0.021(8) 0.007(7) -0.020(7) 
C112 0.142(17) 0.163(17) 0.160(17) 0.063(14) 0.011(14) -0.071(14) 
C113 0.114(11) 0.113(11) 0.105(10) 0.012(8) -0.007(8) -0.010(9) 
C114 0.162(18) 0.156(17) 0.138(16) 0.029(15) 0.032(15) 0.026(15) 
P102 0.055(3) 0.068(3) 0.053(2) -0.007(2) -0.004(2) 0.009(2) 
C120 0.118(11) 0.086(9) 0.102(10) 0.000(8) 0.008(8) 0.009(8) 
C121 0.059(8) 0.067(8) 0.071(8) -0.010(7) 0.005(7) 0.002(7) 
C122 0.099(13) 0.100(13) 0.085(12) -0.029(10) 0.010(10) -0.019(11) 
C123 0.095(10) 0.104(10) 0.102(10) -0.010(8) 0.002(8) 0.004(8) 
C124 0.111(15) 0.151(17) 0.132(16) 0.002(14) -0.006(13) -0.019(13) 
N101 0.036(6) 0.044(7) 0.056(7) -0.002(6) -0.004(5) -0.010(6) 
C101 0.049(7) 0.058(7) 0.045(6) -0.002(6) 0.008(6) -0.009(7) 
C102 0.062(8) 0.070(8) 0.070(8) -0.003(7) -0.012(7) -0.002(7) 
C103 0.050(7) 0.061(8) 0.053(7) 0.007(6) 0.002(6) -0.013(6) 
C104 0.072(8) 0.077(9) 0.075(8) 0.003(7) 0.004(7) -0.006(7) 
C105 0.068(8) 0.065(8) 0.066(8) 0.009(7) 0.009(7) -0.005(7) 
C106 0.053(7) 0.068(8) 0.062(8) 0.003(7) 0.002(6) -0.015(7) 
C107 0.077(9) 0.080(9) 0.077(9) 0.011(7) 0.006(7) -0.009(7) 
C108 0.066(8) 0.068(8) 0.072(8) -0.001(7) -0.009(7) -0.011(7) 
O1 0.078(9) 0.102(11) 0.093(10) 0.016(8) 0.030(8) -0.007(8) 
C109 0.133(16) 0.117(15) 0.121(15) 0.004(13) 0.030(13) 0.017(13) 
Fe2 0.043(2) 0.050(2) 0.062(2) -0.006(2) 0.0160(14) -0.003(2) 
P201 0.064(3) 0.062(3) 0.066(3) -0.006(2) 0.028(2) -0.001(2) 
C210 0.158(13) 0.143(13) 0.136(12) 0.013(9) 0.032(9) 0.036(9) 
C211 0.080(9) 0.083(9) 0.076(9) -0.004(7) 0.004(7) -0.004(7) 
C212 0.120(14) 0.114(14) 0.085(12) -0.028(11) 0.031(11) -0.018(12) 
C213 0.111(11) 0.129(12) 0.115(11) -0.014(9) 0.039(9) -0.010(9) 
C214 0.155(17) 0.181(19) 0.147(17) 0.005(15) 0.057(15) -0.022(15) 
P202 0.058(3) 0.060(3) 0.071(3) 0.002(2) 0.017(2) 0.005(2) 
C220 0.102(10) 0.122(11) 0.101(10) 0.007(9) 0.017(8) 0.019(9) 
C221 0.105(11) 0.122(11) 0.129(11) 0.020(9) 0.000(9) -0.001(9) 
C222 0.104(14) 0.153(17) 0.133(15) 0.016(14) -0.002(13) -0.018(13) 
C223 0.154(13) 0.137(13) 0.138(13) 0.002(9) 0.016(9) 0.012(9) 
C224 0.226(22) 0.170(20) 0.202(21) 0.025(17) 0.053(17) -0.035(17) 
N201 0.044(7) 0.053(8) 0.058(8) -0.007(7) 0.018(6) 0.009(7) 
C201 0.057(8) 0.052(7) 0.064(8) 0.001(6) 0.022(6) 0.006(7) 
C202 0.050(7) 0.057(8) 0.079(8) 0.002(7) 0.006(7) -0.001(6) 
C203 0.051(7) 0.052(7) 0.068(8) -0.009(6) 0.009(6) -0.007(6) 
C204 0.073(9) 0.076(9) 0.072(8) -0.001(7) -0.007(7) -0.007(7) 
C205 0.090(9) 0.088(9) 0.084(9) -0.010(8) 0.018(8) -0.002(8) 
C206 0.063(8) 0.071(8) 0.069(8) -0.001(7) 0.015(7) -0.001(7) 
C207 0.057(8) 0.063(8) 0.063(8) -0.002(7) 0.010(7) -0.003(7) 
C208 0.069(8) 0.068(8) 0.067(8) 0.008(7) 0.016(7) -0.010(7) 
O2 0.057(8) 0.143(13) 0.121(12) -0.001(10) 0.039(8) 0.005(9) 
C209 0.090(14) 0.120(15) 0.143(16) 0.017(13) 0.013(13) -0.001(12) 
B1 0.088(11) 0.097(11) 0.085(10) 0.003(9) 0.019(9) 0.010(9) 
F11 0.185(16) 0.188(16) 0.162(14) 0.077(13) 0.067(12) 0.060(13) 
F12 0.210(19) 0.138(14) 0.274(23) 0.015(15) 0.098(17) 0.027(13) 
F13 0.132(16) 0.322(29) 0.463(40) 0.262(30) -0.063(20) -0.017(17) 
F14 0.458(45) 0.318(35) 0.240(26) -0.116(25) 0.169(29) -0.090(31) 
B2 0.037(7) 0.045(8) 0.055(8) 0.002(7) 0.000(6) 0.019(6) 
F21 0.275(28) 0.353(33) 0.174(20) 0.015(21) -0.026(20) -0.029(25) 
F22 0.221(25) 0.274(30) 0.399(40) 0.067(27) 0.011(26) 0.086(22) 
F23 0.303(33) 0.230(27) 0.348(36) -0.052(25) -0.075(28) -0.045(24) 
F24 0.322(36) 0.492(53) 0.226(26) -0.042(30) 0.085(26) -0.012(37) 
 
_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 N101 1.898(11) . ? 
Fe1 N101 1.898(11) 3_766 ? 
Fe1 P101 2.293(4) 3_766 ? 
Fe1 P101 2.293(4) . ? 
Fe1 P102 2.308(4) . ? 
Fe1 P102 2.308(4) 3_766 ? 
P101 C110 1.81(2) . ? 
P101 C111 1.82(2) . ? 
P101 C113 1.89(2) . ? 
C110 C120 1.52(3) . ? 
C111 C112 1.47(2) . ? 
C113 C114 1.44(3) . ? 
P102 C121 1.83(2) . ? 
P102 C123 1.83(2) . ? 
P102 C120 1.87(2) . ? 
C121 C122 1.48(2) . ? 
C123 C124 1.42(3) . ? 
N101 C101 1.14(2) . ? 
C101 C102 1.48(2) . ? 
C102 C103 1.53(2) . ? 
C103 C104 1.35(2) . ? 
C103 C108 1.41(2) . ? 
C104 C105 1.38(2) . ? 
C105 C106 1.41(2) . ? 
C106 O1 1.36(2) . ? 
C106 C107 1.36(2) . ? 
C107 C108 1.33(2) . ? 
O1 C109 1.44(2) . ? 
Fe2 N201 1.901(13) 3_667 ? 
Fe2 N201 1.901(13) . ? 
Fe2 P202 2.281(5) . ? 
Fe2 P202 2.281(5) 3_667 ? 
Fe2 P201 2.292(4) . ? 
Fe2 P201 2.292(4) 3_667 ? 
P201 C211 1.80(2) . ? 
P201 C210 1.82(3) . ? 
P201 C213 1.88(2) . ? 
C210 C220 1.34(3) 3_667 ? 
C211 C212 1.54(2) . ? 
C213 C214 1.45(3) . ? 
P202 C220 1.79(2) . ? 
P202 C221 1.79(2) . ? 
P202 C223 1.85(3) . ? 
C220 C210 1.34(3) 3_667 ? 
C221 C222 1.52(3) . ? 
C223 C224 1.24(3) . ? 
N201 C201 1.15(2) . ? 
C201 C202 1.42(2) . ? 
C202 C203 1.53(2) . ? 
C203 C208 1.37(2) . ? 
C203 C204 1.43(2) . ? 
C204 C205 1.35(2) . ? 
C205 C206 1.39(2) . ? 
C206 C207 1.33(2) . ? 
C206 O2 1.39(2) . ? 
C207 C208 1.41(2) . ? 
O2 C209 1.41(2) . ? 
B1 F13 1.327(9) . ? 
B1 F12 1.329(9) . ? 
B1 F11 1.338(9) . ? 
B1 F14 1.343(10) . ? 
B2 F24 1.323(9) . ? 
B2 F22 1.327(9) . ? 
B2 F23 1.334(9) . ? 
B2 F21 1.335(9) . ? 
 
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 
N101 Fe1 N101 179.997(2) . 3_766 ? 
N101 Fe1 P101 91.5(4) . 3_766 ? 
N101 Fe1 P101 88.5(4) 3_766 3_766 ? 
N101 Fe1 P101 88.5(4) . . ? 
N101 Fe1 P101 91.5(4) 3_766 . ? 
P101 Fe1 P101 180.0 3_766 . ? 
N101 Fe1 P102 89.5(4) . . ? 
N101 Fe1 P102 90.6(4) 3_766 . ? 
P101 Fe1 P102 96.2(2) 3_766 . ? 
P101 Fe1 P102 83.8(2) . . ? 
N101 Fe1 P102 90.5(4) . 3_766 ? 
N101 Fe1 P102 89.4(4) 3_766 3_766 ? 
P101 Fe1 P102 83.8(2) 3_766 3_766 ? 
P101 Fe1 P102 96.2(2) . 3_766 ? 
P102 Fe1 P102 180.0 . 3_766 ? 
C110 P101 C111 101.8(10) . . ? 
C110 P101 C113 104.9(10) . . ? 
C111 P101 C113 98.9(10) . . ? 
C110 P101 Fe1 107.2(7) . . ? 
C111 P101 Fe1 115.4(6) . . ? 
C113 P101 Fe1 125.8(8) . . ? 
C120 C110 P101 107.1(14) . . ? 
C112 C111 P101 119.3(16) . . ? 
C114 C113 P101 111.6(18) . . ? 
C121 P102 C123 105.4(9) . . ? 
C121 P102 C120 100.9(9) . . ? 
C123 P102 C120 100.8(10) . . ? 
C121 P102 Fe1 119.4(5) . . ? 
C123 P102 Fe1 119.4(7) . . ? 
C120 P102 Fe1 107.7(7) . . ? 
C110 C120 P102 107.6(14) . . ? 
C122 C121 P102 118.1(13) . . ? 
C124 C123 P102 118.0(17) . . ? 
C101 N101 Fe1 177.7(12) . . ? 
N101 C101 C102 176.2(15) . . ? 
C101 C102 C103 110.5(13) . . ? 
C104 C103 C108 122.6(16) . . ? 
C104 C103 C102 120.7(15) . . ? 
C108 C103 C102 116.7(15) . . ? 
C103 C104 C105 117.9(17) . . ? 
C104 C105 C106 120.7(17) . . ? 
O1 C106 C107 119.2(16) . . ? 
O1 C106 C105 123.1(16) . . ? 
C107 C106 C105 117.8(17) . . ? 
C108 C107 C106 123.4(18) . . ? 
C107 C108 C103 117.5(17) . . ? 
C106 O1 C109 117.7(15) . . ? 
N201 Fe2 N201 179.998(2) 3_667 . ? 
N201 Fe2 P202 90.5(4) 3_667 . ? 
N201 Fe2 P202 89.5(4) . . ? 
N201 Fe2 P202 89.5(4) 3_667 3_667 ? 
N201 Fe2 P202 90.5(4) . 3_667 ? 
P202 Fe2 P202 179.999(2) . 3_667 ? 
N201 Fe2 P201 88.0(3) 3_667 . ? 
N201 Fe2 P201 92.0(3) . . ? 
P202 Fe2 P201 95.2(2) . . ? 
P202 Fe2 P201 84.8(2) 3_667 . ? 
N201 Fe2 P201 92.0(3) 3_667 3_667 ? 
N201 Fe2 P201 88.0(3) . 3_667 ? 
P202 Fe2 P201 84.8(2) . 3_667 ? 
P202 Fe2 P201 95.2(2) 3_667 3_667 ? 
P201 Fe2 P201 179.998(1) . 3_667 ? 
C211 P201 C210 101.3(11) . . ? 
C211 P201 C213 105.0(10) . . ? 
C210 P201 C213 109.1(12) . . ? 
C211 P201 Fe2 116.9(6) . . ? 
C210 P201 Fe2 107.4(8) . . ? 
C213 P201 Fe2 115.9(7) . . ? 
C220 C210 P201 119.4(20) 3_667 . ? 
C212 C211 P201 116.9(14) . . ? 
C214 C213 P201 120.9(20) . . ? 
C220 P202 C221 105.4(11) . . ? 
C220 P202 C223 104.9(12) . . ? 
C221 P202 C223 102.1(13) . . ? 
C220 P202 Fe2 108.9(7) . . ? 
C221 P202 Fe2 117.4(8) . . ? 
C223 P202 Fe2 116.8(9) . . ? 
C210 C220 P202 118.1(19) 3_667 . ? 
C222 C221 P202 119.9(17) . . ? 
C224 C223 P202 129.8(27) . . ? 
C201 N201 Fe2 176.0(13) . . ? 
N201 C201 C202 178.1(18) . . ? 
C201 C202 C203 113.4(13) . . ? 
C208 C203 C204 118.4(15) . . ? 
C208 C203 C202 120.2(15) . . ? 
C204 C203 C202 121.3(16) . . ? 
C205 C204 C203 118.8(18) . . ? 
C204 C205 C206 122.3(19) . . ? 
C207 C206 O2 123.9(17) . . ? 
C207 C206 C205 119.5(17) . . ? 
O2 C206 C205 116.5(17) . . ? 
C206 C207 C208 120.1(17) . . ? 
C203 C208 C207 120.8(16) . . ? 
C206 O2 C209 115.2(16) . . ? 
F13 B1 F12 111.5(15) . . ? 
F13 B1 F11 112.8(15) . . ? 
F12 B1 F11 115.8(14) . . ? 
F13 B1 F14 105.6(16) . . ? 
F12 B1 F14 103.8(15) . . ? 
F11 B1 F14 106.3(15) . . ? 
F24 B2 F22 109.1(16) . . ? 
F24 B2 F23 112.2(17) . . ? 
F22 B2 F23 109.0(15) . . ? 
F24 B2 F21 107.1(15) . . ? 
F22 B2 F21 109.8(16) . . ? 
F23 B2 F21 109.7(15) . . ? 
 
_refine_diff_density_max    0.946 
_refine_diff_density_min   -0.428 
_refine_diff_density_rms    0.104