#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050310.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_7050310
loop_
_publ_author_name
'Guilera, Gemma'
'Sean McGrady, G.'
'Steed, Jonathan W.'
'Kaltsoyannis, Nikolas'
_publ_section_title
;
 Expanding metallaborane chemistry: an octahedral BH6 moiety supported
 through M?H?B bridges
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              444
_journal_paper_doi               10.1039/b401442c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C86 H96 B2 Fe2 O4 P6'
_chemical_formula_weight         1512.77
_chemical_name_common            gyefebh
_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                97.844(5)
_cell_angle_beta                 115.241(5)
_cell_angle_gamma                104.180(5)
_cell_formula_units_Z            1
_cell_length_a                   12.4208(9)
_cell_length_b                   12.6840(12)
_cell_length_c                   14.2246(15)
_cell_measurement_temperature    120(2)
_cell_volume                     1889.7(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1560
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0078(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+12.7379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                5129
_reflns_number_total             6567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401442c.txt
_cod_data_source_block           ANION.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050310
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14277(10) 0.09245(9) 0.13454(9) 0.0073(3) Uani 1 1 d . . .
P1 P 0.33542(18) 0.08787(16) 0.19884(16) 0.0094(5) Uani 1 1 d . . .
P2 P 0.21672(17) 0.27661(16) 0.17253(16) 0.0091(4) Uani 1 1 d . . .
P3 P 0.15026(18) 0.09710(17) 0.29107(16) 0.0096(5) Uani 1 1 d . . .
C1 C 0.3724(7) -0.0429(6) 0.2161(6) 0.0129(17) Uani 1 1 d . . .
C1A C 0.083(2) 0.467(2) 0.5405(19) 0.038(5) Uiso 0.50 1 d P A 1
C2 C 0.2798(8) -0.1476(7) 0.1850(6) 0.0193(18) Uani 1 1 d . . .
H2 H 0.1929 -0.1550 0.1480 0.023 Uiso 1 1 calc R . .
C2A C 0.196(3) 0.375(3) 0.644(2) 0.004(6) Uiso 0.25 1 d P B 2
C3 C 0.3136(9) -0.2406(7) 0.2075(7) 0.024(2) Uani 1 1 d . . .
H3 H 0.2497 -0.3115 0.1866 0.029 Uiso 1 1 calc R . .
C3A C 0.213(2) 0.5190(19) 0.5884(17) 0.030(5) Uiso 0.50 1 d P A 1
C4 C 0.4386(8) -0.2320(7) 0.2597(6) 0.022(2) Uani 1 1 d . . .
H4 H 0.4607 -0.2964 0.2759 0.026 Uiso 1 1 calc R . .
C4A C 0.274(2) 0.522(2) 0.7037(19) 0.032(5) Uiso 0.50 1 d P A 1
C5 C 0.5327(8) -0.1296(7) 0.2889(6) 0.023(2) Uani 1 1 d . . .
H5 H 0.6192 -0.1241 0.3234 0.027 Uiso 1 1 calc R . .
C5A C 0.257(2) 0.6189(19) 0.586(2) 0.018(5) Uiso 0.50 1 d P A 1
C6 C 0.5002(8) -0.0354(7) 0.2675(6) 0.0178(18) Uani 1 1 d . . .
H6 H 0.5646 0.0349 0.2877 0.021 Uiso 1 1 calc R . .
C6A C 0.3232(19) 0.5344(18) 0.6313(17) 0.036(5) Uiso 0.50 1 d P A 1
C7 C 0.4151(7) 0.1307(6) 0.1214(6) 0.0114(16) Uani 1 1 d U . .
C7A C 0.331(3) 0.447(3) 0.668(2) 0.062(8) Uiso 0.50 1 d P A 1
C8 C 0.3654(8) 0.0610(7) 0.0174(6) 0.0160(18) Uani 1 1 d . . .
H8 H 0.2935 -0.0052 -0.0093 0.019 Uiso 1 1 calc R . .
C8A C 0.250(2) 0.433(2) 0.538(2) 0.036(6) Uiso 0.50 1 d P A 1
C9 C 0.4200(8) 0.0873(7) -0.0477(7) 0.023(2) Uani 1 1 d . . .
H9 H 0.3869 0.0380 -0.1175 0.027 Uiso 1 1 calc R . .
C9A C 0.111(3) 0.419(3) 0.554(2) 0.041(6) Uiso 0.50 1 d P A 1
C10 C 0.5228(8) 0.1855(7) -0.0106(7) 0.023(2) Uani 1 1 d . . .
H10 H 0.5592 0.2043 -0.0555 0.028 Uiso 1 1 calc R . .
C11 C 0.5717(7) 0.2554(7) 0.0912(7) 0.0181(18) Uani 1 1 d . . .
H11 H 0.6427 0.3221 0.1168 0.022 Uiso 1 1 calc R . .
C12 C 0.5182(7) 0.2296(7) 0.1574(6) 0.0145(17) Uani 1 1 d . . .
H12 H 0.5520 0.2794 0.2271 0.017 Uiso 1 1 calc R . .
C13 C 0.4408(7) 0.1784(6) 0.3393(6) 0.0126(17) Uani 1 1 d . . .
H13A H 0.4548 0.1284 0.3879 0.015 Uiso 1 1 calc R . .
H13B H 0.5237 0.2178 0.3452 0.015 Uiso 1 1 calc R . .
C14 C 0.3964(7) 0.2683(6) 0.3822(6) 0.0113(16) Uani 1 1 d U . .
C15 C 0.2871(7) 0.2145(6) 0.4042(6) 0.0133(17) Uani 1 1 d . . .
H15A H 0.2559 0.2745 0.4231 0.016 Uiso 1 1 calc R . .
H15B H 0.3212 0.1855 0.4681 0.016 Uiso 1 1 calc R . .
C16 C 0.1610(7) -0.0324(6) 0.3329(6) 0.0106(16) Uani 1 1 d . . .
C17 C 0.0565(7) -0.1307(6) 0.2710(7) 0.0165(18) Uani 1 1 d . . .
H17 H -0.0170 -0.1258 0.2142 0.020 Uiso 1 1 calc R . .
C18 C 0.0560(8) -0.2353(7) 0.2896(7) 0.023(2) Uani 1 1 d . . .
H18 H -0.0166 -0.3009 0.2465 0.027 Uiso 1 1 calc R . .
C19 C 0.1642(8) -0.2423(7) 0.3728(7) 0.025(2) Uani 1 1 d . . .
H19 H 0.1664 -0.3133 0.3860 0.030 Uiso 1 1 calc R . .
C20 C 0.2678(7) -0.1459(7) 0.4357(7) 0.0184(18) Uani 1 1 d . . .
H20 H 0.3406 -0.1509 0.4933 0.022 Uiso 1 1 calc R . .
C21 C 0.2677(7) -0.0415(7) 0.4162(6) 0.0155(17) Uani 1 1 d . . .
H21 H 0.3404 0.0238 0.4598 0.019 Uiso 1 1 calc R . .
C22 C 0.0206(7) 0.1145(6) 0.3146(6) 0.0125(16) Uani 1 1 d . . .
C23 C 0.0221(8) 0.1068(8) 0.4118(7) 0.029(2) Uani 1 1 d . . .
H23 H 0.0863 0.0853 0.4627 0.035 Uiso 1 1 calc R . .
C24 C -0.0685(9) 0.1298(9) 0.4359(8) 0.034(2) Uani 1 1 d . . .
H24 H -0.0669 0.1233 0.5022 0.041 Uiso 1 1 calc R . .
C25 C -0.1603(8) 0.1620(7) 0.3624(7) 0.024(2) Uani 1 1 d . . .
H25 H -0.2215 0.1796 0.3789 0.028 Uiso 1 1 calc R . .
C26 C -0.1645(8) 0.1691(7) 0.2654(7) 0.024(2) Uani 1 1 d . . .
H26 H -0.2293 0.1905 0.2151 0.029 Uiso 1 1 calc R . .
C27 C -0.0757(7) 0.1455(7) 0.2405(7) 0.022(2) Uani 1 1 d . . .
H27 H -0.0797 0.1503 0.1730 0.027 Uiso 1 1 calc R . .
C28 C 0.1090(7) 0.3516(6) 0.1787(6) 0.0140(17) Uani 1 1 d . . .
C29 C 0.0136(8) 0.3527(7) 0.0810(7) 0.025(2) Uani 1 1 d . . .
H29 H 0.0098 0.3204 0.0149 0.031 Uiso 1 1 calc R . .
C30 C -0.0758(9) 0.4007(9) 0.0799(8) 0.037(3) Uani 1 1 d . . .
H30 H -0.1397 0.4023 0.0131 0.045 Uiso 1 1 calc R . .
C31 C -0.0721(8) 0.4463(8) 0.1761(8) 0.032(2) Uani 1 1 d . . .
H31 H -0.1345 0.4778 0.1748 0.038 Uiso 1 1 calc R . .
C32 C 0.0213(8) 0.4462(7) 0.2732(7) 0.025(2) Uani 1 1 d . . .
H32 H 0.0240 0.4776 0.3390 0.030 Uiso 1 1 calc R . .
C33 C 0.1117(8) 0.3995(7) 0.2739(7) 0.024(2) Uani 1 1 d . . .
H33 H 0.1769 0.4003 0.3411 0.028 Uiso 1 1 calc R . .
C34 C 0.2646(7) 0.3418(7) 0.0826(6) 0.0140(17) Uani 1 1 d . . .
C35 C 0.3216(7) 0.4596(7) 0.1120(7) 0.0196(19) Uani 1 1 d . . .
H35 H 0.3337 0.5048 0.1771 0.024 Uiso 1 1 calc R . .
C36 C 0.3602(7) 0.5099(7) 0.0455(7) 0.0216(19) Uani 1 1 d . . .
H36 H 0.4008 0.5895 0.0665 0.026 Uiso 1 1 calc R . .
C37 C 0.3402(8) 0.4455(8) -0.0505(7) 0.024(2) Uani 1 1 d . . .
H37 H 0.3659 0.4808 -0.0959 0.029 Uiso 1 1 calc R . .
C38 C 0.2827(8) 0.3298(7) -0.0807(7) 0.0215(19) Uani 1 1 d . . .
H38 H 0.2688 0.2853 -0.1468 0.026 Uiso 1 1 calc R . .
C39 C 0.2454(7) 0.2785(7) -0.0142(7) 0.0186(18) Uani 1 1 d . . .
H39 H 0.2060 0.1987 -0.0353 0.022 Uiso 1 1 calc R . .
C40 C 0.3630(7) 0.3451(6) 0.3055(6) 0.0119(16) Uani 1 1 d U . .
H40A H 0.4351 0.3740 0.2919 0.014 Uiso 1 1 calc R . .
H40B H 0.3536 0.4110 0.3432 0.014 Uiso 1 1 calc R . .
C41 C 0.5075(7) 0.3451(7) 0.4907(6) 0.0164(18) Uani 1 1 d . . .
H41A H 0.4778 0.3939 0.5263 0.025 Uiso 1 1 calc R . .
H41B H 0.5730 0.3920 0.4783 0.025 Uiso 1 1 calc R . .
H41C H 0.5428 0.2985 0.5369 0.025 Uiso 1 1 calc R . .
B1 B 0.0000 0.0000 0.0000 0.009(2) Uani 1 2 d SU . .
H1H H 0.123(8) 0.067(7) 0.015(7) 0.030 Uiso 1 1 d . . .
H2H H 0.017(8) 0.087(7) 0.086(7) 0.03(2) Uiso 1 1 d . . .
H3H H 0.075(9) -0.016(9) 0.092(8) 0.06(3) Uiso 1 1 d . . .
C5B C 0.182(5) 0.550(5) 0.586(4) 0.119(17) Uiso 0.50 1 d P B 2
C4B C 0.296(4) 0.461(3) 0.567(3) 0.079(12) Uiso 0.50 1 d P B 2
C3B C 0.229(6) 0.494(6) 0.688(6) 0.17(3) Uiso 0.50 1 d P B 2
C7B C 0.234(5) 0.607(5) 0.560(4) 0.12(2) Uiso 0.50 1 d P B 2
C6B C 0.106(10) 0.413(9) 0.534(8) 0.25(5) Uiso 0.50 1 d P B 2
C2C C 0.207(8) 0.314(7) 0.641(7) 0.11(3) Uiso 0.25 1 d P A 1
C1C C 0.308(11) 0.387(10) 0.659(9) 0.15(4) Uiso 0.25 1 d P B 2
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'
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Fe1 P3 123.67(7) . . ?
B1 Fe1 P2 122.89(7) . . ?
P3 Fe1 P2 92.98(8) . . ?
B1 Fe1 P1 126.51(7) . . ?
P3 Fe1 P1 90.90(8) . . ?
P2 Fe1 P1 89.96(8) . . ?
B1 Fe1 H1H 48(3) . . ?
P3 Fe1 H1H 170(3) . . ?
P2 Fe1 H1H 97(3) . . ?
P1 Fe1 H1H 92(3) . . ?
B1 Fe1 H2H 48(3) . . ?
P3 Fe1 H2H 92(3) . . ?
P2 Fe1 H2H 94(3) . . ?
P1 Fe1 H2H 175(3) . . ?
H1H Fe1 H2H 85(4) . . ?
B1 Fe1 H3H 44(4) . . ?
P3 Fe1 H3H 94(4) . . ?
P2 Fe1 H3H 166(4) . . ?
P1 Fe1 H3H 102(4) . . ?
H1H Fe1 H3H 76(5) . . ?
H2H Fe1 H3H 74(5) . . ?
C7 P1 C1 99.1(3) . . ?
C7 P1 C13 106.1(3) . . ?
C1 P1 C13 98.8(3) . . ?
C7 P1 Fe1 115.1(2) . . ?
C1 P1 Fe1 122.6(3) . . ?
C13 P1 Fe1 112.6(2) . . ?
C34 P2 C28 99.9(3) . . ?
C34 P2 C40 101.2(3) . . ?
C28 P2 C40 103.8(3) . . ?
C34 P2 Fe1 119.4(3) . . ?
C28 P2 Fe1 116.0(3) . . ?
C40 P2 Fe1 114.0(2) . . ?
C22 P3 C16 100.0(3) . . ?
C22 P3 C15 100.6(3) . . ?
C16 P3 C15 105.4(3) . . ?
C22 P3 Fe1 121.2(3) . . ?
C16 P3 Fe1 113.9(2) . . ?
C15 P3 Fe1 113.6(3) . . ?
C2 C1 C6 118.5(7) . . ?
C2 C1 P1 123.0(6) . . ?
C6 C1 P1 118.4(6) . . ?
C9A C1A C3A 75(3) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1C C2A C3B 92(6) . . ?
C1C C2A C6B 114(6) . . ?
C3B C2A C6B 78(5) . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6A C3A C5A 78.5(19) . . ?
C6A C3A C1A 162(3) . . ?
C5A C3A C1A 119(2) . . ?
C6A C3A C9A 130(3) . . ?
C5A C3A C9A 151(2) . . ?
C1A C3A C9A 32.4(14) . . ?
C6A C3A C4A 63.1(17) . . ?
C5A C3A C4A 105(2) . . ?
C1A C3A C4A 110.7(19) . . ?
C9A C3A C4A 96(2) . . ?
C6A C3A C8A 65.8(18) . . ?
C5A C3A C8A 115(2) . . ?
C1A C3A C8A 102(2) . . ?
C9A C3A C8A 77(2) . . ?
C4A C3A C8A 103.6(19) . . ?
C6A C3A C7A 40.6(15) . . ?
C5A C3A C7A 119(2) . . ?
C1A C3A C7A 122(2) . . ?
C9A C3A C7A 91(2) . . ?
C4A C3A C7A 48.6(14) . . ?
C8A C3A C7A 55.4(15) . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6A C4A C7A 53.6(16) . . ?
C6A C4A C3A 48.3(14) . . ?
C7A C4A C3A 82.7(19) . . ?
C6 C5 C4 119.7(8) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C3A C5A C6A 48.4(14) . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C3A C6A C7A 103(2) . . ?
C3A C6A C4A 68.6(17) . . ?
C7A C6A C4A 65.6(19) . . ?
C3A C6A C8A 67.0(18) . . ?
C7A C6A C8A 73(2) . . ?
C4A C6A C8A 107.6(19) . . ?
C3A C6A C5A 53.1(16) . . ?
C7A C6A C5A 155(2) . . ?
C4A C6A C5A 94.8(17) . . ?
C8A C6A C5A 100.6(17) . . ?
C8 C7 C12 118.5(7) . . ?
C8 C7 P1 116.8(6) . . ?
C12 C7 P1 124.7(6) . . ?
C6A C7A C4A 60.9(19) . . ?
C6A C7A C8A 58.5(18) . . ?
C4A C7A C8A 96(2) . . ?
C6A C7A C2C 131(3) . . ?
C4A C7A C2C 96(3) . . ?
C8A C7A C2C 85(3) . . ?
C6A C7A C3A 36.3(13) . . ?
C4A C7A C3A 48.7(14) . . ?
C8A C7A C3A 47.9(13) . . ?
C2C C7A C3A 95(3) . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C6A C8A C3A 47.2(13) . . ?
C6A C8A C7A 48.9(15) . . ?
C3A C8A C7A 76.7(18) . . ?
C6A C8A C9A 90.8(18) . . ?
C3A C8A C9A 49.3(16) . . ?
C7A C8A C9A 88.4(18) . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C1A C9A C3A 73(3) . . ?
C1A C9A C8A 113(3) . . ?
C3A C9A C8A 53.3(15) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(8) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 P1 117.5(5) . . ?
C14 C13 H13A 107.9 . . ?
P1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
P1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C41 C14 C15 106.9(6) . . ?
C41 C14 C13 107.7(6) . . ?
C15 C14 C13 111.8(6) . . ?
C41 C14 C40 106.7(6) . . ?
C15 C14 C40 112.3(6) . . ?
C13 C14 C40 111.1(6) . . ?
C14 C15 P3 115.8(5) . . ?
C14 C15 H15A 108.3 . . ?
P3 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
P3 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C21 117.8(7) . . ?
C17 C16 P3 116.7(6) . . ?
C21 C16 P3 125.3(6) . . ?
C18 C17 C16 122.4(7) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 118.7(8) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.2(8) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C27 118.2(7) . . ?
C23 C22 P3 120.1(6) . . ?
C27 C22 P3 121.4(6) . . ?
C24 C23 C22 121.4(8) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.7(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.7(8) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.0(8) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 118.3(7) . . ?
C33 C28 P2 123.9(6) . . ?
C29 C28 P2 117.6(6) . . ?
C30 C29 C28 120.4(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.1(9) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.3(8) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 121.6(8) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C39 C34 C35 118.7(7) . . ?
C39 C34 P2 122.1(6) . . ?
C35 C34 P2 119.2(6) . . ?
C36 C35 C34 119.8(8) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.9(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 119.9(8) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 121.0(8) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C14 C40 P2 115.8(5) . . ?
C14 C40 H40A 108.3 . . ?
P2 C40 H40A 108.3 . . ?
C14 C40 H40B 108.3 . . ?
P2 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C14 C41 H41A 109.5 . . ?
C14 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C14 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Fe1 B1 Fe1 180.00(10) . 2 ?
Fe1 B1 H1H 54(3) . . ?
Fe1 B1 H1H 126(3) 2 . ?
Fe1 B1 H2H 46(3) . . ?
Fe1 B1 H2H 134(3) 2 . ?
H1H B1 H2H 88(4) . . ?
Fe1 B1 H3H 44(5) . . ?
Fe1 B1 H3H 136(5) 2 . ?
H1H B1 H3H 81(5) . . ?
H2H B1 H3H 72(5) . . ?
C7B C5B C3B 132(6) . . ?
C7B C5B C6B 129(6) . . ?
C3B C5B C6B 74(5) . . ?
C2A C3B C5B 107(5) . . ?
C2A C3B C1C 41(4) . . ?
C5B C3B C1C 108(5) . . ?
C2A C3B C6B 57(4) . . ?
C5B C3B C6B 53(4) . . ?
C1C C3B C6B 79(5) . . ?
C5B C6B C2A 96(6) . . ?
C5B C6B C3B 53(4) . . ?
C2A C6B C3B 45(3) . . ?
C2A C1C C4B 94(7) . . ?
C2A C1C C3B 47(4) . . ?
C4B C1C C3B 76(5) . . ?
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 B1 1.9122(11) . ?
Fe1 P3 2.181(2) . ?
Fe1 P2 2.185(2) . ?
Fe1 P1 2.187(2) . ?
Fe1 H1H 1.58(8) . ?
Fe1 H2H 1.39(8) . ?
Fe1 H3H 1.32(10) . ?
P1 C7 1.821(8) . ?
P1 C1 1.846(7) . ?
P1 C13 1.853(7) . ?
P2 C34 1.835(8) . ?
P2 C28 1.845(7) . ?
P2 C40 1.866(7) . ?
P3 C22 1.835(7) . ?
P3 C16 1.837(7) . ?
P3 C15 1.863(8) . ?
C1 C2 1.393(11) . ?
C1 C6 1.407(10) . ?
C1A C9A 0.78(3) . ?
C1A C3A 1.39(3) . ?
C2 C3 1.379(11) . ?
C2 H2 0.9500 . ?
C2A C1C 1.28(12) . ?
C2A C3B 1.44(7) . ?
C2A C6B 1.70(11) . ?
C3 C4 1.373(12) . ?
C3 H3 0.9500 . ?
C3A C6A 1.18(3) . ?
C3A C5A 1.27(3) . ?
C3A C9A 1.41(4) . ?
C3A C4A 1.47(3) . ?
C3A C8A 1.49(3) . ?
C3A C7A 1.95(4) . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C4A C6A 1.41(3) . ?
C4A C7A 1.47(4) . ?
C5 C6 1.384(11) . ?
C5 H5 0.9500 . ?
C5A C6A 1.55(3) . ?
C6 H6 0.9500 . ?
C6A C7A 1.30(4) . ?
C6A C8A 1.47(3) . ?
C7 C8 1.397(11) . ?
C7 C12 1.398(10) . ?
C7A C8A 1.65(4) . ?
C7A C2C 1.84(9) . ?
C8 C9 1.391(11) . ?
C8 H8 0.9500 . ?
C8A C9A 1.81(4) . ?
C9 C10 1.389(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.542(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C41 1.533(10) . ?
C14 C15 1.541(10) . ?
C14 C40 1.553(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.395(10) . ?
C16 C21 1.396(10) . ?
C17 C18 1.387(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.392(11) . ?
C22 C27 1.402(11) . ?
C23 C24 1.389(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.390(11) . ?
C28 C29 1.394(11) . ?
C29 C30 1.386(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.386(11) . ?
C34 C35 1.402(11) . ?
C35 C36 1.390(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B1 Fe1 1.9122(11) 2 ?
B1 H1H 1.46(8) . ?
B1 H2H 1.43(8) . ?
B1 H3H 1.32(10) . ?
C5B C7B 1.07(7) . ?
C5B C3B 1.64(8) . ?
C5B C6B 1.64(11) . ?
C4B C1C 1.69(12) . ?
C3B C1C 1.96(12) . ?
C3B C6B 1.99(11) . ?
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
B1 Fe1 P1 C7 65.5(3) . . . . ?
P3 Fe1 P1 C7 -160.0(3) . . . . ?
P2 Fe1 P1 C7 -67.0(3) . . . . ?
B1 Fe1 P1 C1 -55.0(3) . . . . ?
P3 Fe1 P1 C1 79.6(3) . . . . ?
P2 Fe1 P1 C1 172.5(3) . . . . ?
B1 Fe1 P1 C13 -172.7(3) . . . . ?
P3 Fe1 P1 C13 -38.1(3) . . . . ?
P2 Fe1 P1 C13 54.8(3) . . . . ?
B1 Fe1 P2 C34 -56.4(3) . . . . ?
P3 Fe1 P2 C34 169.6(3) . . . . ?
P1 Fe1 P2 C34 78.6(3) . . . . ?
B1 Fe1 P2 C28 63.3(3) . . . . ?
P3 Fe1 P2 C28 -70.7(3) . . . . ?
P1 Fe1 P2 C28 -161.6(3) . . . . ?
B1 Fe1 P2 C40 -176.1(3) . . . . ?
P3 Fe1 P2 C40 49.9(3) . . . . ?
P1 Fe1 P2 C40 -41.0(3) . . . . ?
B1 Fe1 P3 C22 -48.7(3) . . . . ?
P2 Fe1 P3 C22 84.7(3) . . . . ?
P1 Fe1 P3 C22 174.8(3) . . . . ?
B1 Fe1 P3 C16 70.6(3) . . . . ?
P2 Fe1 P3 C16 -155.9(3) . . . . ?
P1 Fe1 P3 C16 -65.9(3) . . . . ?
B1 Fe1 P3 C15 -168.7(3) . . . . ?
P2 Fe1 P3 C15 -35.2(3) . . . . ?
P1 Fe1 P3 C15 54.8(3) . . . . ?
C7 P1 C1 C2 -124.8(7) . . . . ?
C13 P1 C1 C2 127.2(7) . . . . ?
Fe1 P1 C1 C2 2.9(8) . . . . ?
C7 P1 C1 C6 58.2(6) . . . . ?
C13 P1 C1 C6 -49.9(6) . . . . ?
Fe1 P1 C1 C6 -174.1(5) . . . . ?
C6 C1 C2 C3 2.1(11) . . . . ?
P1 C1 C2 C3 -175.0(6) . . . . ?
C1 C2 C3 C4 -0.7(12) . . . . ?
C9A C1A C3A C6A -2(9) . . . . ?
C9A C1A C3A C5A 170(3) . . . . ?
C9A C1A C3A C4A -68(3) . . . . ?
C9A C1A C3A C8A 42(3) . . . . ?
C9A C1A C3A C7A -14(3) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C5A C3A C4A C6A -68(2) . . . . ?
C1A C3A C4A C6A 162(3) . . . . ?
C9A C3A C4A C6A 132(3) . . . . ?
C8A C3A C4A C6A 53.3(19) . . . . ?
C7A C3A C4A C6A 46.6(19) . . . . ?
C6A C3A C4A C7A -46.6(19) . . . . ?
C5A C3A C4A C7A -115(2) . . . . ?
C1A C3A C4A C7A 115(2) . . . . ?
C9A C3A C4A C7A 85(2) . . . . ?
C8A C3A C4A C7A 7(2) . . . . ?
C3 C4 C5 C6 1.6(12) . . . . ?
C1A C3A C5A C6A -177(3) . . . . ?
C9A C3A C5A C6A -166(6) . . . . ?
C4A C3A C5A C6A 57.6(17) . . . . ?
C8A C3A C5A C6A -56(2) . . . . ?
C7A C3A C5A C6A 6.7(18) . . . . ?
C4 C5 C6 C1 -0.2(12) . . . . ?
C2 C1 C6 C5 -1.6(11) . . . . ?
P1 C1 C6 C5 175.6(6) . . . . ?
C5A C3A C6A C7A 171(2) . . . . ?
C1A C3A C6A C7A -17(9) . . . . ?
C9A C3A C6A C7A -18(4) . . . . ?
C4A C3A C6A C7A 57(2) . . . . ?
C8A C3A C6A C7A -64(2) . . . . ?
C5A C3A C6A C4A 114(2) . . . . ?
C1A C3A C6A C4A -73(8) . . . . ?
C9A C3A C6A C4A -75(3) . . . . ?
C8A C3A C6A C4A -121.2(18) . . . . ?
C7A C3A C6A C4A -57(2) . . . . ?
C5A C3A C6A C8A -125(2) . . . . ?
C1A C3A C6A C8A 48(8) . . . . ?
C9A C3A C6A C8A 47(3) . . . . ?
C4A C3A C6A C8A 121.2(18) . . . . ?
C7A C3A C6A C8A 64(2) . . . . ?
C1A C3A C6A C5A 172(8) . . . . ?
C9A C3A C6A C5A 171(4) . . . . ?
C4A C3A C6A C5A -114(2) . . . . ?
C8A C3A C6A C5A 125(2) . . . . ?
C7A C3A C6A C5A -171(2) . . . . ?
C7A C4A C6A C3A 116(2) . . . . ?
C3A C4A C6A C7A -116(2) . . . . ?
C7A C4A C6A C8A 61(2) . . . . ?
C3A C4A C6A C8A -55.7(19) . . . . ?
C7A C4A C6A C5A 163(2) . . . . ?
C3A C4A C6A C5A 47.1(17) . . . . ?
C3A C5A C6A C7A -21(6) . . . . ?
C3A C5A C6A C4A -59(2) . . . . ?
C3A C5A C6A C8A 50(2) . . . . ?
C1 P1 C7 C8 66.6(6) . . . . ?
C13 P1 C7 C8 168.7(5) . . . . ?
Fe1 P1 C7 C8 -66.0(6) . . . . ?
C1 P1 C7 C12 -115.9(6) . . . . ?
C13 P1 C7 C12 -13.9(7) . . . . ?
Fe1 P1 C7 C12 111.4(6) . . . . ?
C3A C6A C7A C4A -59(2) . . . . ?
C8A C6A C7A C4A -119.4(19) . . . . ?
C5A C6A C7A C4A -42(6) . . . . ?
C3A C6A C7A C8A 60.5(19) . . . . ?
C4A C6A C7A C8A 119.4(19) . . . . ?
C5A C6A C7A C8A 78(5) . . . . ?
C3A C6A C7A C2C 12(5) . . . . ?
C4A C6A C7A C2C 71(4) . . . . ?
C8A C6A C7A C2C -48(4) . . . . ?
C5A C6A C7A C2C 29(8) . . . . ?
C4A C6A C7A C3A 59(2) . . . . ?
C8A C6A C7A C3A -60.5(19) . . . . ?
C5A C6A C7A C3A 17(5) . . . . ?
C3A C4A C7A C6A 42.4(17) . . . . ?
C6A C4A C7A C8A -48.4(18) . . . . ?
C3A C4A C7A C8A -6.0(19) . . . . ?
C6A C4A C7A C2C -134(3) . . . . ?
C3A C4A C7A C2C -92(3) . . . . ?
C6A C4A C7A C3A -42.4(17) . . . . ?
C5A C3A C7A C6A -10(3) . . . . ?
C1A C3A C7A C6A 174(3) . . . . ?
C9A C3A C7A C6A 166(3) . . . . ?
C4A C3A C7A C6A -96(3) . . . . ?
C8A C3A C7A C6A 92(3) . . . . ?
C6A C3A C7A C4A 96(3) . . . . ?
C5A C3A C7A C4A 86(3) . . . . ?
C1A C3A C7A C4A -90(3) . . . . ?
C9A C3A C7A C4A -98(2) . . . . ?
C8A C3A C7A C4A -172(3) . . . . ?
C6A C3A C7A C8A -92(3) . . . . ?
C5A C3A C7A C8A -102(3) . . . . ?
C1A C3A C7A C8A 82(2) . . . . ?
C9A C3A C7A C8A 74(2) . . . . ?
C4A C3A C7A C8A 172(3) . . . . ?
C6A C3A C7A C2C -171(4) . . . . ?
C5A C3A C7A C2C 179(3) . . . . ?
C1A C3A C7A C2C 3(3) . . . . ?
C9A C3A C7A C2C -4(3) . . . . ?
C4A C3A C7A C2C 93(3) . . . . ?
C8A C3A C7A C2C -79(3) . . . . ?
C12 C7 C8 C9 2.2(11) . . . . ?
P1 C7 C8 C9 179.8(6) . . . . ?
C7A C6A C8A C3A 113(2) . . . . ?
C4A C6A C8A C3A 56.6(19) . . . . ?
C5A C6A C8A C3A -42.0(16) . . . . ?
C3A C6A C8A C7A -113(2) . . . . ?
C4A C6A C8A C7A -56(2) . . . . ?
C5A C6A C8A C7A -155(2) . . . . ?
C3A C6A C8A C9A -25.7(18) . . . . ?
C7A C6A C8A C9A 87(2) . . . . ?
C4A C6A C8A C9A 31(2) . . . . ?
C5A C6A C8A C9A -67.7(18) . . . . ?
C5A C3A C8A C6A 63(2) . . . . ?
C1A C3A C8A C6A -167(2) . . . . ?
C9A C3A C8A C6A -145(2) . . . . ?
C4A C3A C8A C6A -51.7(18) . . . . ?
C7A C3A C8A C6A -45.5(17) . . . . ?
C6A C3A C8A C7A 45.5(17) . . . . ?
C5A C3A C8A C7A 109(2) . . . . ?
C1A C3A C8A C7A -121(2) . . . . ?
C9A C3A C8A C7A -100(2) . . . . ?
C4A C3A C8A C7A -6(2) . . . . ?
C6A C3A C8A C9A 145(2) . . . . ?
C5A C3A C8A C9A -152(3) . . . . ?
C1A C3A C8A C9A -21.5(16) . . . . ?
C4A C3A C8A C9A 93(2) . . . . ?
C7A C3A C8A C9A 100(2) . . . . ?
C4A C7A C8A C6A 50.0(19) . . . . ?
C2C C7A C8A C6A 145(3) . . . . ?
C3A C7A C8A C6A 44.0(16) . . . . ?
C6A C7A C8A C3A -44.0(16) . . . . ?
C4A C7A C8A C3A 6(2) . . . . ?
C2C C7A C8A C3A 101(3) . . . . ?
C6A C7A C8A C9A -92(2) . . . . ?
C4A C7A C8A C9A -42(2) . . . . ?
C2C C7A C8A C9A 53(3) . . . . ?
C3A C7A C8A C9A -48.4(16) . . . . ?
C7 C8 C9 C10 -1.9(12) . . . . ?
C3A C1A C9A C8A -36(2) . . . . ?
C6A C3A C9A C1A 179(3) . . . . ?
C5A C3A C9A C1A -18(6) . . . . ?
C4A C3A C9A C1A 119(3) . . . . ?
C8A C3A C9A C1A -138(3) . . . . ?
C7A C3A C9A C1A 168(3) . . . . ?
C6A C3A C9A C8A -43(3) . . . . ?
C5A C3A C9A C8A 120(5) . . . . ?
C1A C3A C9A C8A 138(3) . . . . ?
C4A C3A C9A C8A -102.6(19) . . . . ?
C7A C3A C9A C8A -54.3(15) . . . . ?
C6A C8A C9A C1A 69(4) . . . . ?
C3A C8A C9A C1A 44(3) . . . . ?
C7A C8A C9A C1A 118(4) . . . . ?
C6A C8A C9A C3A 24.8(16) . . . . ?
C7A C8A C9A C3A 74(2) . . . . ?
C8 C9 C10 C11 1.2(12) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 C7 1.2(11) . . . . ?
C8 C7 C12 C11 -1.8(10) . . . . ?
P1 C7 C12 C11 -179.2(6) . . . . ?
C7 P1 C13 C14 110.3(6) . . . . ?
C1 P1 C13 C14 -147.5(6) . . . . ?
Fe1 P1 C13 C14 -16.5(6) . . . . ?
P1 C13 C14 C41 -170.2(5) . . . . ?
P1 C13 C14 C15 72.6(7) . . . . ?
P1 C13 C14 C40 -53.7(8) . . . . ?
C41 C14 C15 P3 -169.2(5) . . . . ?
C13 C14 C15 P3 -51.5(7) . . . . ?
C40 C14 C15 P3 74.1(7) . . . . ?
C22 P3 C15 C14 -149.2(5) . . . . ?
C16 P3 C15 C14 107.3(6) . . . . ?
Fe1 P3 C15 C14 -18.1(6) . . . . ?
C22 P3 C16 C17 64.7(6) . . . . ?
C15 P3 C16 C17 168.7(6) . . . . ?
Fe1 P3 C16 C17 -66.1(6) . . . . ?
C22 P3 C16 C21 -120.0(7) . . . . ?
C15 P3 C16 C21 -16.0(7) . . . . ?
Fe1 P3 C16 C21 109.2(6) . . . . ?
C21 C16 C17 C18 -0.2(11) . . . . ?
P3 C16 C17 C18 175.5(6) . . . . ?
C16 C17 C18 C19 -0.3(12) . . . . ?
C17 C18 C19 C20 1.1(12) . . . . ?
C18 C19 C20 C21 -1.4(12) . . . . ?
C19 C20 C21 C16 0.9(12) . . . . ?
C17 C16 C21 C20 -0.1(11) . . . . ?
P3 C16 C21 C20 -175.4(6) . . . . ?
C16 P3 C22 C23 48.1(8) . . . . ?
C15 P3 C22 C23 -59.8(8) . . . . ?
Fe1 P3 C22 C23 174.1(6) . . . . ?
C16 P3 C22 C27 -137.6(7) . . . . ?
C15 P3 C22 C27 114.5(7) . . . . ?
Fe1 P3 C22 C27 -11.7(8) . . . . ?
C27 C22 C23 C24 -0.4(14) . . . . ?
P3 C22 C23 C24 174.0(8) . . . . ?
C22 C23 C24 C25 -0.7(15) . . . . ?
C23 C24 C25 C26 1.4(15) . . . . ?
C24 C25 C26 C27 -0.9(14) . . . . ?
C25 C26 C27 C22 -0.3(13) . . . . ?
C23 C22 C27 C26 1.0(13) . . . . ?
P3 C22 C27 C26 -173.4(6) . . . . ?
C34 P2 C28 C33 -133.4(7) . . . . ?
C40 P2 C28 C33 -29.1(8) . . . . ?
Fe1 P2 C28 C33 96.8(7) . . . . ?
C34 P2 C28 C29 51.5(7) . . . . ?
C40 P2 C28 C29 155.8(6) . . . . ?
Fe1 P2 C28 C29 -78.3(7) . . . . ?
C33 C28 C29 C30 0.1(13) . . . . ?
P2 C28 C29 C30 175.4(7) . . . . ?
C28 C29 C30 C31 -1.1(15) . . . . ?
C29 C30 C31 C32 1.2(15) . . . . ?
C30 C31 C32 C33 -0.2(14) . . . . ?
C31 C32 C33 C28 -0.8(13) . . . . ?
C29 C28 C33 C32 0.9(12) . . . . ?
P2 C28 C33 C32 -174.1(6) . . . . ?
C28 P2 C34 C39 -121.9(6) . . . . ?
C40 P2 C34 C39 131.8(6) . . . . ?
Fe1 P2 C34 C39 5.8(7) . . . . ?
C28 P2 C34 C35 57.6(7) . . . . ?
C40 P2 C34 C35 -48.8(7) . . . . ?
Fe1 P2 C34 C35 -174.8(5) . . . . ?
C39 C34 C35 C36 -1.6(11) . . . . ?
P2 C34 C35 C36 179.0(6) . . . . ?
C34 C35 C36 C37 1.7(12) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C36 C37 C38 C39 0.0(12) . . . . ?
C35 C34 C39 C38 0.7(11) . . . . ?
P2 C34 C39 C38 -179.9(6) . . . . ?
C37 C38 C39 C34 0.1(12) . . . . ?
C41 C14 C40 P2 -172.4(5) . . . . ?
C15 C14 C40 P2 -55.5(7) . . . . ?
C13 C14 C40 P2 70.5(7) . . . . ?
C34 P2 C40 C14 -142.5(5) . . . . ?
C28 P2 C40 C14 114.2(5) . . . . ?
Fe1 P2 C40 C14 -13.0(6) . . . . ?
P3 Fe1 B1 Fe1 -104(67) . . . 2 ?
P2 Fe1 B1 Fe1 136(67) . . . 2 ?
P1 Fe1 B1 Fe1 17(67) . . . 2 ?
C1C C2A C3B C5B 98(6) . . . . ?
C6B C2A C3B C5B -16(5) . . . . ?
C6B C2A C3B C1C -114(6) . . . . ?
C1C C2A C3B C6B 114(6) . . . . ?
C7B C5B C3B C2A -112(8) . . . . ?
C6B C5B C3B C2A 17(5) . . . . ?
C7B C5B C3B C1C -69(10) . . . . ?
C6B C5B C3B C1C 60(6) . . . . ?
C7B C5B C3B C6B -129(9) . . . . ?
C7B C5B C6B C2A 118(8) . . . . ?
C3B C5B C6B C2A -14(4) . . . . ?
C7B C5B C6B C3B 132(9) . . . . ?
C1C C2A C6B C5B -71(8) . . . . ?
C3B C2A C6B C5B 15(5) . . . . ?
C1C C2A C6B C3B -87(7) . . . . ?
C2A C3B C6B C5B -160(6) . . . . ?
C1C C3B C6B C5B -123(6) . . . . ?
C5B C3B C6B C2A 160(6) . . . . ?
C1C C3B C6B C2A 37(4) . . . . ?
C3B C2A C1C C4B -67(6) . . . . ?
C6B C2A C1C C4B 11(8) . . . . ?
C6B C2A C1C C3B 78(6) . . . . ?
C5B C3B C1C C2A -96(6) . . . . ?
C6B C3B C1C C2A -51(5) . . . . ?
C2A C3B C1C C4B 109(7) . . . . ?
C5B C3B C1C C4B 13(6) . . . . ?
C6B C3B C1C C4B 58(5) . . . . ?
