#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:51:43 +0100 (vie 25 de mar de 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006389.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_7006389
loop_
_publ_author_name
'Mehn, Mark P.'
'Brown, Steven D.'
'Paine, Tapan K.'
'Brennessel, William W.'
'Cramer, Christopher J.'
'Peters, Jonas C.'
'Que, Jr, Lawrence'
_publ_section_title
;
 High-spin and low-spin iron(II) complexes with facially-coordinated
 borohydride ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1347
_journal_page_last               1351
_journal_paper_doi               10.1039/b509580h
_journal_year                    2006
_chemical_formula_moiety         'C45 H55 B2 Fe P3'
_chemical_formula_sum            'C45 H45 B2 Fe P3'
_chemical_formula_weight         756.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.695(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.226(4)
_cell_length_b                   13.0057(14)
_cell_length_c                   16.1408(18)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.20
_cell_measurement_theta_min      3.05
_cell_volume                     7703.1(14)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69418
_diffrn_reflns_theta_full        38.48
_diffrn_reflns_theta_max         38.48
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         19601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                12073
_reflns_number_total             19601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509580h.txt
_cod_data_source_block           sdb45
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006389
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'
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_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'
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 . . ?
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 . ?
