#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111464
loop_
_publ_author_name
'Steven D. Brown'
'Jonas C. Peters'
_publ_section_title
;
 Ground-State Singlet L3Fe-(μ-N)-FeL3 and L3Fe(NR) Complexes Featuring
 Pseudotetrahedral Fe(II) Centers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1913
_journal_page_last               1923
_journal_paper_doi               10.1021/ja0453073
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C51 H47 B Fe N3 P3'
_chemical_formula_weight         861.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.2270(10)
_cell_angle_beta                 95.2290(10)
_cell_angle_gamma                111.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0738(10)
_cell_length_b                   14.2209(11)
_cell_length_c                   14.6878(12)
_cell_measurement_reflns_used    6492
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.65
_cell_volume                     2128.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44993
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            opaque
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      0
_exptl_crystal_description       rough
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.809
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                7839
_reflns_number_total             9998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0453073si20040804_122853_2.cif
_cod_data_source_block           sdb31
_cod_database_code               4111464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe 0.36822(2) 0.51307(2) 0.37732(2) 0.01475(7) Uani 1 1 d .
P1 P 0.20499(4) 0.38594(4) 0.36386(4) 0.01538(11) Uani 1 1 d .
P2 P 0.31643(4) 0.41446(4) 0.19617(4) 0.01502(11) Uani 1 1 d .
P3 P 0.29592(4) 0.63281(4) 0.38061(4) 0.01633(11) Uani 1 1 d .
N1 N 0.42754(13) 0.60620(13) 0.54098(12) 0.0185(3) Uani 1 1 d .
N2 N 0.46560(13) 0.56503(13) 0.58008(12) 0.0163(3) Uani 1 1 d .
N3 N 0.49626(13) 0.47321(14) 0.37795(12) 0.0205(4) Uani 1 1 d .
B1 B 0.09737(18) 0.42074(19) 0.20724(17) 0.0171(4) Uani 1 1 d .
C1 C -0.02968(16) 0.36970(16) 0.12522(15) 0.0177(4) Uani 1 1 d .
C2 C -0.12260(17) 0.25935(17) 0.09142(16) 0.0229(4) Uani 1 1 d .
H2 H -0.1124 0.2152 0.1207 0.027 Uiso 1 1 calc R
C3 C -0.22866(17) 0.21182(18) 0.01725(16) 0.0255(5) Uani 1 1 d .
H3 H -0.2895 0.1374 -0.0021 0.031 Uiso 1 1 calc R
C4 C -0.24626(17) 0.27179(19) -0.02845(17) 0.0273(5) Uani 1 1 d .
H4 H -0.3187 0.2391 -0.0798 0.033 Uiso 1 1 calc R
C5 C -0.15754(18) 0.3797(2) 0.00128(18) 0.0325(5) Uani 1 1 d .
H5 H -0.1684 0.4220 -0.0300 0.039 Uiso 1 1 calc R
C6 C -0.05163(17) 0.42756(19) 0.07707(17) 0.0277(5) Uani 1 1 d .
H6 H 0.0081 0.5028 0.0967 0.033 Uiso 1 1 calc R
C7 C 0.08263(15) 0.39295(16) 0.30522(15) 0.0169(4) Uani 1 1 d .
H7A H 0.0128 0.3156 0.2746 0.020 Uiso 1 1 calc R
H7B H 0.0703 0.4567 0.3638 0.020 Uiso 1 1 calc R
C8 C 0.16291(15) 0.34982(16) 0.13004(14) 0.0167(4) Uani 1 1 d .
H8A H 0.1521 0.3506 0.0629 0.020 Uiso 1 1 calc R
H8B H 0.1253 0.2649 0.1082 0.020 Uiso 1 1 calc R
C9 C 0.17693(16) 0.56719(16) 0.26160(15) 0.0183(4) Uani 1 1 d .
H9A H 0.1277 0.6080 0.2821 0.022 Uiso 1 1 calc R
H9B H 0.2075 0.5795 0.2068 0.022 Uiso 1 1 calc R
C10 C 0.19416(15) 0.40198(16) 0.49399(15) 0.0179(4) Uani 1 1 d .
C11 C 0.18224(17) 0.49995(17) 0.57092(16) 0.0241(4) Uani 1 1 d .
H11 H 0.1786 0.5561 0.5547 0.029 Uiso 1 1 calc R
C12 C 0.17568(18) 0.51678(19) 0.67068(17) 0.0293(5) Uani 1 1 d .
H12 H 0.1675 0.5841 0.7221 0.035 Uiso 1 1 calc R
C13 C 0.18089(18) 0.4364(2) 0.69587(17) 0.0308(5) Uani 1 1 d .
H13 H 0.1762 0.4482 0.7643 0.037 Uiso 1 1 calc R
C14 C 0.19292(18) 0.3393(2) 0.62147(18) 0.0318(5) Uani 1 1 d .
H14 H 0.1964 0.2836 0.6385 0.038 Uiso 1 1 calc R
C15 C 0.20001(17) 0.32208(18) 0.52131(16) 0.0242(4) Uani 1 1 d .
H15 H 0.2090 0.2549 0.4707 0.029 Uiso 1 1 calc R
C16 C 0.17968(16) 0.22971(16) 0.28191(15) 0.0174(4) Uani 1 1 d .
C17 C 0.26933(17) 0.20340(17) 0.30022(16) 0.0228(4) Uani 1 1 d .
H17 H 0.3425 0.2668 0.3517 0.027 Uiso 1 1 calc R
C18 C 0.25355(19) 0.08628(18) 0.24454(18) 0.0288(5) Uani 1 1 d .
H18 H 0.3151 0.0697 0.2592 0.035 Uiso 1 1 calc R
C19 C 0.14906(19) -0.00591(18) 0.16820(17) 0.0301(5) Uani 1 1 d .
H19 H 0.1381 -0.0863 0.1301 0.036 Uiso 1 1 calc R
C20 C 0.05990(19) 0.01866(18) 0.14699(17) 0.0299(5) Uani 1 1 d .
H20 H -0.0120 -0.0448 0.0931 0.036 Uiso 1 1 calc R
C21 C 0.07475(17) 0.13557(17) 0.20396(16) 0.0232(4) Uani 1 1 d .
H21 H 0.0125 0.1514 0.1895 0.028 Uiso 1 1 calc R
C22 C 0.35971(16) 0.29475(16) 0.12698(15) 0.0168(4) Uani 1 1 d .
C23 C 0.47677(16) 0.32314(17) 0.14756(15) 0.0207(4) Uani 1 1 d .
H23 H 0.5335 0.4042 0.1975 0.025 Uiso 1 1 calc R
C24 C 0.51135(18) 0.23536(18) 0.09657(16) 0.0251(5) Uani 1 1 d .
H24 H 0.5913 0.2562 0.1126 0.030 Uiso 1 1 calc R
C25 C 0.43019(19) 0.11750(19) 0.02244(17) 0.0286(5) Uani 1 1 d .
H25 H 0.4540 0.0574 -0.0138 0.034 Uiso 1 1 calc R
C26 C 0.31461(19) 0.08784(18) 0.00150(17) 0.0286(5) Uani 1 1 d .
H26 H 0.2584 0.0067 -0.0489 0.034 Uiso 1 1 calc R
C27 C 0.27939(17) 0.17541(17) 0.05326(16) 0.0229(4) Uani 1 1 d .
H27 H 0.1992 0.1535 0.0381 0.027 Uiso 1 1 calc R
C28 C 0.39621(16) 0.51463(16) 0.15439(15) 0.0171(4) Uani 1 1 d .
C29 C 0.51093(16) 0.59805(16) 0.21760(15) 0.0203(4) Uani 1 1 d .
H29 H 0.5442 0.6024 0.2806 0.024 Uiso 1 1 calc R
C30 C 0.57701(17) 0.67479(17) 0.18926(17) 0.0239(4) Uani 1 1 d .
H30 H 0.6551 0.7314 0.2329 0.029 Uiso 1 1 calc R
C31 C 0.52931(17) 0.66897(18) 0.09766(17) 0.0245(4) Uani 1 1 d .
H31 H 0.5745 0.7219 0.0786 0.029 Uiso 1 1 calc R
C32 C 0.41631(17) 0.58652(17) 0.03394(16) 0.0237(4) Uani 1 1 d .
H32 H 0.3838 0.5821 -0.0294 0.028 Uiso 1 1 calc R
C33 C 0.34974(17) 0.50959(17) 0.06238(15) 0.0207(4) Uani 1 1 d .
H33 H 0.2717 0.4531 0.0183 0.025 Uiso 1 1 calc R
C34 C 0.41762(16) 0.75996(16) 0.39404(15) 0.0193(4) Uani 1 1 d .
C35 C 0.52649(17) 0.80336(17) 0.46163(17) 0.0251(5) Uani 1 1 d .
H35 H 0.5365 0.7671 0.4996 0.030 Uiso 1 1 calc R
C36 C 0.62103(18) 0.89943(18) 0.47431(18) 0.0316(5) Uani 1 1 d .
H36 H 0.6952 0.9291 0.5213 0.038 Uiso 1 1 calc R
C37 C 0.60695(19) 0.95158(18) 0.41851(18) 0.0324(5) Uani 1 1 d .
H37 H 0.6716 1.0169 0.4267 0.039 Uiso 1 1 calc R
C38 C 0.49931(18) 0.90916(18) 0.35097(17) 0.0287(5) Uani 1 1 d .
H38 H 0.4899 0.9455 0.3128 0.034 Uiso 1 1 calc R
C39 C 0.40452(18) 0.81362(17) 0.33838(16) 0.0241(4) Uani 1 1 d .
H39 H 0.3305 0.7847 0.2917 0.029 Uiso 1 1 calc R
C40 C 0.25411(16) 0.71532(16) 0.49918(15) 0.0186(4) Uani 1 1 d .
C41 C 0.33599(17) 0.78910(16) 0.60302(16) 0.0221(4) Uani 1 1 d .
H41 H 0.4116 0.7956 0.6113 0.027 Uiso 1 1 calc R
C42 C 0.30832(18) 0.85297(18) 0.69417(17) 0.0279(5) Uani 1 1 d .
H42 H 0.3646 0.9023 0.7644 0.033 Uiso 1 1 calc R
C43 C 0.19857(19) 0.84472(19) 0.68271(18) 0.0326(5) Uani 1 1 d .
H43 H 0.1796 0.8889 0.7449 0.039 Uiso 1 1 calc R
C44 C 0.11743(19) 0.77265(19) 0.58135(18) 0.0320(5) Uani 1 1 d .
H44 H 0.0421 0.7670 0.5735 0.038 Uiso 1 1 calc R
C45 C 0.14463(17) 0.70784(17) 0.49003(17) 0.0242(4) Uani 1 1 d .
H45 H 0.0874 0.6577 0.4203 0.029 Uiso 1 1 calc R
C46 C -0.0389(3) 0.1857(4) 0.7200(4) 0.0893(13) Uani 1 1 d .
H46 H -0.0920 0.2161 0.7164 0.107 Uiso 1 1 calc R
C47 C 0.0525(2) 0.2464(3) 0.8141(2) 0.0527(7) Uani 1 1 d .
H47 H 0.0628 0.3188 0.8764 0.063 Uiso 1 1 calc R
C48 C 0.1278(2) 0.2007(2) 0.8160(2) 0.0434(6) Uani 1 1 d .
H48 H 0.1914 0.2435 0.8802 0.052 Uiso 1 1 calc R
C49 C 0.1149(3) 0.0957(2) 0.7289(3) 0.0667(9) Uani 1 1 d .
H49 H 0.1678 0.0651 0.7325 0.080 Uiso 1 1 calc R
C50 C 0.0245(4) 0.0364(4) 0.6374(3) 0.1058(17) Uani 1 1 d .
H50 H 0.0141 -0.0370 0.5763 0.127 Uiso 1 1 calc R
C51 C -0.0519(3) 0.0793(5) 0.6306(3) 0.116(2) Uani 1 1 d .
H51 H -0.1138 0.0367 0.5651 0.139 Uiso 1 1 calc R
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'
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'
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
N3 Fe N1 87.06(6) .
N3 Fe P1 116.91(5) .
N1 Fe P1 94.52(5) .
N3 Fe P3 150.84(5) .
N1 Fe P3 91.92(5) .
P1 Fe P3 92.23(2) .
N3 Fe P2 89.44(5) .
N1 Fe P2 175.64(5) .
P1 Fe P2 89.37(2) .
P3 Fe P2 89.88(2) .
C7 P1 C16 107.09(9) .
C7 P1 C10 107.35(8) .
C16 P1 C10 101.39(8) .
C7 P1 Fe 112.88(6) .
C16 P1 Fe 113.22(6) .
C10 P1 Fe 114.04(6) .
C8 P2 C28 108.67(9) .
C8 P2 C22 107.11(8) .
C28 P2 C22 99.23(8) .
C8 P2 Fe 114.07(6) .
C28 P2 Fe 110.07(6) .
C22 P2 Fe 116.50(6) .
C9 P3 C34 109.32(9) .
C9 P3 C40 105.96(9) .
C34 P3 C40 99.54(8) .
C9 P3 Fe 115.49(6) .
C34 P3 Fe 104.76(6) .
C40 P3 Fe 120.24(6) .
N2 N1 Fe 116.86(12) .
N3 N2 N1 177.95(18) 2_666
N2 N3 Fe 136.05(13) 2_666
C1 B1 C8 105.94(14) .
C1 B1 C9 111.29(15) .
C8 B1 C9 107.61(15) .
C1 B1 C7 110.25(15) .
C8 B1 C7 111.21(15) .
C9 B1 C7 110.44(15) .
C6 C1 C2 114.70(17) .
C6 C1 B1 122.80(17) .
C2 C1 B1 122.32(17) .
C3 C2 C1 122.96(19) .
C3 C2 H2 118.5 .
C1 C2 H2 118.5 .
C4 C3 C2 120.32(19) .
C4 C3 H3 119.8 .
C2 C3 H3 119.8 .
C5 C4 C3 118.89(19) .
C5 C4 H4 120.6 .
C3 C4 H4 120.6 .
C4 C5 C6 120.4(2) .
C4 C5 H5 119.8 .
C6 C5 H5 119.8 .
C5 C6 C1 122.73(19) .
C5 C6 H6 118.6 .
C1 C6 H6 118.6 .
B1 C7 P1 113.96(12) .
B1 C7 H7A 108.8 .
P1 C7 H7A 108.8 .
B1 C7 H7B 108.8 .
P1 C7 H7B 108.8 .
H7A C7 H7B 107.7 .
B1 C8 P2 114.00(12) .
B1 C8 H8A 108.8 .
P2 C8 H8A 108.8 .
B1 C8 H8B 108.8 .
P2 C8 H8B 108.8 .
H8A C8 H8B 107.6 .
B1 C9 P3 111.23(12) .
B1 C9 H9A 109.4 .
P3 C9 H9A 109.4 .
B1 C9 H9B 109.4 .
P3 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
C11 C10 C15 117.69(17) .
C11 C10 P1 119.02(14) .
C15 C10 P1 123.27(15) .
C12 C11 C10 121.05(19) .
C12 C11 H11 119.5 .
C10 C11 H11 119.5 .
C13 C12 C11 120.4(2) .
C13 C12 H12 119.8 .
C11 C12 H12 119.8 .
C14 C13 C12 119.65(19) .
C14 C13 H13 120.2 .
C12 C13 H13 120.2 .
C13 C14 C15 120.3(2) .
C13 C14 H14 119.9 .
C15 C14 H14 119.9 .
C14 C15 C10 120.96(19) .
C14 C15 H15 119.5 .
C10 C15 H15 119.5 .
C21 C16 C17 118.13(17) .
C21 C16 P1 123.37(15) .
C17 C16 P1 118.49(14) .
C18 C17 C16 121.07(19) .
C18 C17 H17 119.5 .
C16 C17 H17 119.5 .
C19 C18 C17 120.1(2) .
C19 C18 H18 120.0 .
C17 C18 H18 120.0 .
C18 C19 C20 119.72(19) .
C18 C19 H19 120.1 .
C20 C19 H19 120.1 .
C19 C20 C21 120.35(19) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C16 120.62(19) .
C20 C21 H21 119.7 .
C16 C21 H21 119.7 .
C27 C22 C23 117.76(17) .
C27 C22 P2 122.25(14) .
C23 C22 P2 119.99(14) .
C24 C23 C22 121.10(18) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C25 C24 C23 120.25(19) .
C25 C24 H24 119.9 .
C23 C24 H24 119.9 .
C26 C25 C24 119.43(19) .
C26 C25 H25 120.3 .
C24 C25 H25 120.3 .
C25 C26 C27 120.55(19) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C26 C27 C22 120.90(18) .
C26 C27 H27 119.5 .
C22 C27 H27 119.5 .
C33 C28 C29 118.62(17) .
C33 C28 P2 123.76(15) .
C29 C28 P2 117.60(14) .
C30 C29 C28 120.57(18) .
C30 C29 H29 119.7 .
C28 C29 H29 119.7 .
C31 C30 C29 120.09(19) .
C31 C30 H30 120.0 .
C29 C30 H30 120.0 .
C32 C31 C30 120.06(18) .
C32 C31 H31 120.0 .
C30 C31 H31 120.0 .
C31 C32 C33 119.95(18) .
C31 C32 H32 120.0 .
C33 C32 H32 120.0 .
C28 C33 C32 120.71(18) .
C28 C33 H33 119.6 .
C32 C33 H33 119.6 .
C35 C34 C39 118.98(17) .
C35 C34 P3 118.64(14) .
C39 C34 P3 122.39(15) .
C34 C35 C36 120.61(19) .
C34 C35 H35 119.7 .
C36 C35 H35 119.7 .
C37 C36 C35 119.8(2) .
C37 C36 H36 120.1 .
C35 C36 H36 120.1 .
C38 C37 C36 120.11(19) .
C38 C37 H37 119.9 .
C36 C37 H37 119.9 .
C37 C38 C39 120.3(2) .
C37 C38 H38 119.9 .
C39 C38 H38 119.9 .
C38 C39 C34 120.17(19) .
C38 C39 H39 119.9 .
C34 C39 H39 119.9 .
C45 C40 C41 118.10(18) .
C45 C40 P3 122.89(15) .
C41 C40 P3 119.02(15) .
C42 C41 C40 120.87(19) .
C42 C41 H41 119.6 .
C40 C41 H41 119.6 .
C43 C42 C41 119.9(2) .
C43 C42 H42 120.1 .
C41 C42 H42 120.1 .
C44 C43 C42 119.8(2) .
C44 C43 H43 120.1 .
C42 C43 H43 120.1 .
C43 C44 C45 120.4(2) .
C43 C44 H44 119.8 .
C45 C44 H44 119.8 .
C40 C45 C44 120.91(19) .
C40 C45 H45 119.5 .
C44 C45 H45 119.5 .
C47 C46 C51 118.9(4) .
C47 C46 H46 120.5 .
C51 C46 H46 120.5 .
C48 C47 C46 118.9(3) .
C48 C47 H47 120.5 .
C46 C47 H47 120.5 .
C47 C48 C49 122.5(3) .
C47 C48 H48 118.8 .
C49 C48 H48 118.8 .
C50 C49 C48 118.1(4) .
C50 C49 H49 120.9 .
C48 C49 H49 120.9 .
C49 C50 C51 121.7(4) .
C49 C50 H50 119.1 .
C51 C50 H50 119.1 .
C50 C51 C46 119.8(4) .
C50 C51 H51 120.1 .
C46 C51 H51 120.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N3 1.9516(16) .
Fe N1 2.0107(15) .
Fe P1 2.1610(5) .
Fe P3 2.2101(6) .
Fe P2 2.2279(6) .
P1 C7 1.8044(18) .
P1 C16 1.8338(18) .
P1 C10 1.8399(19) .
P2 C8 1.8136(18) .
P2 C28 1.8351(18) .
P2 C22 1.8474(18) .
P3 C9 1.8063(18) .
P3 C34 1.8371(19) .
P3 C40 1.8468(19) .
N1 N2 1.181(2) .
N2 N3 1.175(2) 2_666
N3 N2 1.175(2) 2_666
B1 C1 1.636(3) .
B1 C8 1.660(3) .
B1 C9 1.665(3) .
B1 C7 1.673(3) .
C1 C6 1.394(3) .
C1 C2 1.402(3) .
C2 C3 1.386(3) .
C2 H2 0.9500 .
C3 C4 1.373(3) .
C3 H3 0.9500 .
C4 C5 1.372(3) .
C4 H4 0.9500 .
C5 C6 1.394(3) .
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 C11 1.393(3) .
C10 C15 1.395(3) .
C11 C12 1.385(3) .
C11 H11 0.9500 .
C12 C13 1.378(3) .
C12 H12 0.9500 .
C13 C14 1.374(3) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.388(3) .
C16 C17 1.393(3) .
C17 C18 1.385(3) .
C17 H17 0.9500 .
C18 C19 1.372(3) .
C18 H18 0.9500 .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.387(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C27 1.388(3) .
C22 C23 1.397(3) .
C23 C24 1.381(3) .
C23 H23 0.9500 .
C24 C25 1.380(3) .
C24 H24 0.9500 .
C25 C26 1.375(3) .
C25 H25 0.9500 .
C26 C27 1.386(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.389(3) .
C28 C29 1.394(3) .
C29 C30 1.388(3) .
C29 H29 0.9500 .
C30 C31 1.382(3) .
C30 H30 0.9500 .
C31 C32 1.377(3) .
C31 H31 0.9500 .
C32 C33 1.394(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.387(3) .
C34 C39 1.392(3) .
C35 C36 1.390(3) .
C35 H35 0.9500 .
C36 C37 1.379(3) .
C36 H36 0.9500 .
C37 C38 1.377(3) .
C37 H37 0.9500 .
C38 C39 1.387(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.386(3) .
C40 C41 1.398(3) .
C41 C42 1.387(3) .
C41 H41 0.9500 .
C42 C43 1.385(3) .
C42 H42 0.9500 .
C43 C44 1.371(3) .
C43 H43 0.9500 .
C44 C45 1.389(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.383(4) .
C46 C51 1.392(6) .
C46 H46 0.9500 .
C47 C48 1.366(4) .
C47 H47 0.9500 .
C48 C49 1.366(3) .
C48 H48 0.9500 .
C49 C50 1.355(5) .
C49 H49 0.9500 .
C50 C51 1.363(6) .
C50 H50 0.9500 .
C51 H51 0.9500 .
