#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:12:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178693 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/04/4080444.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_4080444
loop_
_publ_author_name
'Ghag, Sonam K.'
'Tarlton, Michael L.'
'Henle, Ernst A.'
'Ochoa, Elizabeth M.'
'Watson, Alex W.'
'Zakharov, Lev N.'
'Watson, Eric J.'
_publ_section_title
;
 Synthesis and Structures of Triple-Decker Complexes with a Bridging
 Tetramethylcyclopentadienyl Ligand
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1851
_journal_paper_doi               10.1021/om301258s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C23 H30 F6 Fe Mn O3 P'
_chemical_formula_weight         610.23
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.007(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8702(16)
_cell_length_b                   9.0088(16)
_cell_length_c                   15.678(3)
_cell_measurement_reflns_used    4570
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.30
_cell_volume                     1248.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+1.8193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2443
_reflns_number_total             2889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301258s_si_002.cif
_cod_data_source_block           wat5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1248.1(4)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4080444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Fe1 Fe 0.64555(6) 0.2500 0.21373(4) 0.01619(18) Uani 1 2 d S
Mn1 Mn 0.70661(7) 0.2500 0.43353(4) 0.0242(2) Uani 1 2 d S
O1 O 0.8565(4) 0.0138(4) 0.5390(2) 0.0599(9) Uani 1 1 d .
O2 O 0.4576(5) 0.2500 0.5428(3) 0.0518(11) Uani 1 2 d S
C1 C 0.8015(4) 0.1074(5) 0.4997(2) 0.0379(9) Uani 1 1 d .
C2 C 0.5555(5) 0.2500 0.5045(3) 0.0328(11) Uani 1 2 d S
C3 C 0.8165(5) 0.2500 0.3134(3) 0.0213(8) Uani 1 2 d S
C4 C 0.7205(3) 0.1187(3) 0.31769(19) 0.0216(6) Uani 1 1 d .
C5 C 0.5645(3) 0.1686(3) 0.32434(18) 0.0193(6) Uani 1 1 d .
C6 C 0.9839(5) 0.2500 0.3062(3) 0.0324(11) Uani 1 2 d SD
C7 C 0.7728(4) -0.0395(4) 0.3155(2) 0.0348(8) Uani 1 1 d .
H7A H 0.7686 -0.0736 0.2560 0.052 Uiso 1 1 calc R
H7B H 0.7069 -0.1018 0.3476 0.052 Uiso 1 1 calc R
H7C H 0.8771 -0.0464 0.3416 0.052 Uiso 1 1 calc R
C8 C 0.4289(4) 0.0724(4) 0.3306(2) 0.0342(8) Uani 1 1 d .
H8A H 0.3829 0.0497 0.2730 0.051 Uiso 1 1 calc R
H8B H 0.3553 0.1244 0.3629 0.051 Uiso 1 1 calc R
H8C H 0.4595 -0.0202 0.3601 0.051 Uiso 1 1 calc R
C9 C 0.7197(4) 0.1706(3) 0.10007(19) 0.0247(7) Uani 1 1 d .
C10 C 0.5695(4) 0.1217(4) 0.1100(2) 0.0282(7) Uani 1 1 d .
C11 C 0.4762(5) 0.2500 0.1154(3) 0.0314(11) Uani 1 2 d S
C12 C 0.8521(5) 0.0740(5) 0.0860(3) 0.0463(10) Uani 1 1 d .
H12A H 0.8558 0.0566 0.0245 0.069 Uiso 1 1 calc R
H12B H 0.8419 -0.0210 0.1153 0.069 Uiso 1 1 calc R
H12C H 0.9455 0.1232 0.1089 0.069 Uiso 1 1 calc R
C13 C 0.5185(6) -0.0365(5) 0.1126(3) 0.0531(12) Uani 1 1 d .
H13A H 0.4879 -0.0707 0.0543 0.080 Uiso 1 1 calc R
H13B H 0.4323 -0.0440 0.1475 0.080 Uiso 1 1 calc R
H13C H 0.6017 -0.0983 0.1377 0.080 Uiso 1 1 calc R
C14 C 0.3074(6) 0.2500 0.1195(4) 0.063(2) Uani 1 2 d SD
P1 P 0.85939(13) 0.2500 -0.21761(9) 0.0285(3) Uani 1 2 d S
F1 F 0.8600(3) 0.0742(3) -0.2185(2) 0.0680(10) Uani 1 1 d .
F2 F 1.0354(3) 0.2500 -0.1853(2) 0.0454(8) Uani 1 2 d S
F3 F 0.8170(5) 0.2500 -0.1228(3) 0.0827(15) Uani 1 2 d S
F4 F 0.6838(3) 0.2500 -0.2501(3) 0.0522(10) Uani 1 2 d S
F5 F 0.9042(6) 0.2500 -0.3133(3) 0.0868(15) Uani 1 2 d S
H14A H 0.254(9) 0.2500 0.062(2) 0.13(4) Uiso 1 2 d SD
H6B H 1.007(5) 0.1620(11) 0.2730(17) 0.073(16) Uiso 1 1 d D
H6A H 1.043(8) 0.2500 0.361(2) 0.13(4) Uiso 1 2 d SD
H14B H 0.273(5) 0.1619(11) 0.150(2) 0.09(2) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C11 Fe1 C10 40.59(12) . .
C11 Fe1 C10 40.59(12) . 4_565
C10 Fe1 C10 68.23(19) . 4_565
C11 Fe1 C5 110.12(15) . .
C10 Fe1 C5 110.44(12) . .
C10 Fe1 C5 138.31(12) 4_565 .
C11 Fe1 C5 110.12(15) . 4_565
C10 Fe1 C5 138.31(12) . 4_565
C10 Fe1 C5 110.44(12) 4_565 4_565
C5 Fe1 C5 41.51(16) . 4_565
C11 Fe1 C4 138.73(11) . 4_565
C10 Fe1 C4 179.30(13) . 4_565
C10 Fe1 C4 111.13(13) 4_565 4_565
C5 Fe1 C4 69.80(11) . 4_565
C5 Fe1 C4 41.47(11) 4_565 4_565
C11 Fe1 C4 138.73(11) . .
C10 Fe1 C4 111.13(13) . .
C10 Fe1 C4 179.30(13) 4_565 .
C5 Fe1 C4 41.47(11) . .
C5 Fe1 C4 69.80(11) 4_565 .
C4 Fe1 C4 69.50(17) 4_565 .
C11 Fe1 C9 67.83(15) . 4_565
C10 Fe1 C9 67.85(12) . 4_565
C10 Fe1 C9 40.27(13) 4_565 4_565
C5 Fe1 C9 177.92(11) . 4_565
C5 Fe1 C9 139.07(12) 4_565 4_565
C4 Fe1 C9 111.90(12) 4_565 4_565
C4 Fe1 C9 139.93(12) . 4_565
C11 Fe1 C9 67.83(15) . .
C10 Fe1 C9 40.27(13) . .
C10 Fe1 C9 67.85(12) 4_565 .
C5 Fe1 C9 139.07(12) . .
C5 Fe1 C9 177.92(11) 4_565 .
C4 Fe1 C9 139.93(12) 4_565 .
C4 Fe1 C9 111.90(12) . .
C9 Fe1 C9 40.25(18) 4_565 .
C11 Fe1 C3 179.88(17) . .
C10 Fe1 C3 139.47(12) . .
C10 Fe1 C3 139.47(12) 4_565 .
C5 Fe1 C3 69.77(14) . .
C5 Fe1 C3 69.77(14) 4_565 .
C4 Fe1 C3 41.21(10) 4_565 .
C4 Fe1 C3 41.21(10) . .
C9 Fe1 C3 112.28(14) 4_565 .
C9 Fe1 C3 112.28(14) . .
C1 Mn1 C1 90.3(3) 4_565 .
C1 Mn1 C2 88.84(16) 4_565 .
C1 Mn1 C2 88.84(16) . .
C1 Mn1 C5 154.53(15) 4_565 .
C1 Mn1 C5 114.98(15) . .
C2 Mn1 C5 94.29(17) . .
C1 Mn1 C5 114.98(15) 4_565 4_565
C1 Mn1 C5 154.53(16) . 4_565
C2 Mn1 C5 94.29(17) . 4_565
C5 Mn1 C5 39.61(15) . 4_565
C1 Mn1 C4 143.58(15) 4_565 .
C1 Mn1 C4 92.01(15) . .
C2 Mn1 C4 127.53(15) . .
C5 Mn1 C4 39.49(10) . .
C5 Mn1 C4 66.17(11) 4_565 .
C1 Mn1 C4 92.01(15) 4_565 4_565
C1 Mn1 C4 143.58(15) . 4_565
C2 Mn1 C4 127.53(15) . 4_565
C5 Mn1 C4 66.17(11) . 4_565
C5 Mn1 C4 39.49(10) 4_565 4_565
C4 Mn1 C4 65.74(16) . 4_565
C1 Mn1 C3 105.81(14) 4_565 .
C1 Mn1 C3 105.81(14) . .
C2 Mn1 C3 158.9(2) . .
C5 Mn1 C3 65.97(13) . .
C5 Mn1 C3 65.97(13) 4_565 .
C4 Mn1 C3 39.07(10) . .
C4 Mn1 C3 39.07(10) 4_565 .
O1 C1 Mn1 176.8(4) . .
O2 C2 Mn1 175.4(5) . .
C4 C3 C4 108.0(4) . 4_565
C4 C3 C6 126.02(18) . .
C4 C3 C6 126.02(18) 4_565 .
C4 C3 Fe1 69.22(19) . .
C4 C3 Fe1 69.22(19) 4_565 .
C6 C3 Fe1 127.2(3) . .
C4 C3 Mn1 69.9(2) . .
C4 C3 Mn1 69.9(2) 4_565 .
C6 C3 Mn1 125.6(3) . .
Fe1 C3 Mn1 107.16(18) . .
C3 C4 C5 108.2(3) . .
C3 C4 C7 125.8(3) . .
C5 C4 C7 126.1(3) . .
C3 C4 Fe1 69.6(2) . .
C5 C4 Fe1 69.00(16) . .
C7 C4 Fe1 127.0(2) . .
C3 C4 Mn1 71.0(2) . .
C5 C4 Mn1 69.64(16) . .
C7 C4 Mn1 125.1(2) . .
Fe1 C4 Mn1 107.89(13) . .
C4 C5 C5 107.87(16) . 4_565
C4 C5 C8 126.6(3) . .
C5 C5 C8 125.50(19) 4_565 .
C4 C5 Fe1 69.53(16) . .
C5 C5 Fe1 69.25(8) 4_565 .
C8 C5 Fe1 127.0(2) . .
C4 C5 Mn1 70.87(16) . .
C5 C5 Mn1 70.19(8) 4_565 .
C8 C5 Mn1 124.2(2) . .
Fe1 C5 Mn1 108.80(12) . .
C3 C6 H6B 107(3) . .
C3 C6 H6A 114(5) . .
H6B C6 H6A 110(2) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C9 107.98(19) . 4_565
C10 C9 C12 126.3(3) . .
C9 C9 C12 125.6(2) 4_565 .
C10 C9 Fe1 69.13(18) . .
C9 C9 Fe1 69.88(9) 4_565 .
C12 C9 Fe1 129.7(2) . .
C9 C10 C11 108.0(3) . .
C9 C10 C13 125.8(4) . .
C11 C10 C13 126.2(3) . .
C9 C10 Fe1 70.60(17) . .
C11 C10 Fe1 69.6(2) . .
C13 C10 Fe1 126.3(3) . .
C10 C11 C10 108.1(4) 4_565 .
C10 C11 C14 125.9(2) 4_565 .
C10 C11 C14 125.9(2) . .
C10 C11 Fe1 69.9(2) 4_565 .
C10 C11 Fe1 69.9(2) . .
C14 C11 Fe1 129.2(4) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 111(5) . .
C11 C14 H14B 112(3) . .
H14A C14 H14B 108(2) . .
F3 P1 F5 179.4(3) . .
F3 P1 F1 90.54(14) . .
F5 P1 F1 89.46(14) . .
F3 P1 F1 90.54(14) . 4_565
F5 P1 F1 89.46(14) . 4_565
F1 P1 F1 178.9(3) . 4_565
F3 P1 F4 89.6(2) . .
F5 P1 F4 90.9(2) . .
F1 P1 F4 90.07(9) . .
F1 P1 F4 90.07(9) 4_565 .
F3 P1 F2 90.5(2) . .
F5 P1 F2 88.9(2) . .
F1 P1 F2 89.93(9) . .
F1 P1 F2 89.93(9) 4_565 .
F4 P1 F2 179.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C11 2.056(5) .
Fe1 C10 2.060(3) .
Fe1 C10 2.060(3) 4_565
Fe1 C5 2.069(3) .
Fe1 C5 2.069(3) 4_565
Fe1 C4 2.076(3) 4_565
Fe1 C4 2.076(3) .
Fe1 C9 2.080(3) 4_565
Fe1 C9 2.080(3) .
Fe1 C3 2.081(4) .
Mn1 C1 1.811(4) 4_565
Mn1 C1 1.811(4) .
Mn1 C2 1.815(5) .
Mn1 C5 2.163(3) .
Mn1 C5 2.163(3) 4_565
Mn1 C4 2.180(3) .
Mn1 C4 2.180(3) 4_565
Mn1 C3 2.195(4) .
O1 C1 1.131(5) .
O2 C2 1.098(6) .
C3 C4 1.463(4) .
C3 C4 1.463(4) 4_565
C3 C6 1.499(6) .
C4 C5 1.467(4) .
C4 C7 1.500(4) .
C5 C5 1.466(6) 4_565
C5 C8 1.493(4) .
C6 H6B 0.980(13) .
C6 H6A 0.970(19) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.425(5) .
C9 C9 1.431(6) 4_565
C9 C12 1.493(5) .
C10 C11 1.428(4) .
C10 C13 1.497(5) .
C11 C10 1.428(4) 4_565
C11 C14 1.505(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.985(19) .
C14 H14B 0.991(16) .
P1 F3 1.564(4) .
P1 F5 1.585(4) .
P1 F1 1.584(2) .
P1 F1 1.584(2) 4_565
P1 F4 1.596(3) .
P1 F2 1.598(3) .
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_4
C1 Mn1 C1 O1 171(6) 4_565 .
C2 Mn1 C1 O1 82(6) . .
C5 Mn1 C1 O1 -12(6) . .
C5 Mn1 C1 O1 -15(7) 4_565 .
C4 Mn1 C1 O1 -45(6) . .
C4 Mn1 C1 O1 -95(6) 4_565 .
C3 Mn1 C1 O1 -83(6) . .
C1 Mn1 C2 O2 134.83(14) 4_565 .
C1 Mn1 C2 O2 -134.83(14) . .
C5 Mn1 C2 O2 -19.86(8) . .
C5 Mn1 C2 O2 19.86(8) 4_565 .
C4 Mn1 C2 O2 -43.19(14) . .
C4 Mn1 C2 O2 43.19(14) 4_565 .
C3 Mn1 C2 O2 0.000(15) . .
C11 Fe1 C3 C4 60(27) . .
C10 Fe1 C3 C4 -60.4(3) . .
C10 Fe1 C3 C4 -179.78(18) 4_565 .
C5 Fe1 C3 C4 37.70(18) . .
C5 Fe1 C3 C4 82.1(2) 4_565 .
C4 Fe1 C3 C4 119.8(3) 4_565 .
C9 Fe1 C3 C4 -141.94(19) 4_565 .
C9 Fe1 C3 C4 -98.3(2) . .
C11 Fe1 C3 C4 -60(27) . 4_565
C10 Fe1 C3 C4 179.78(18) . 4_565
C10 Fe1 C3 C4 60.4(3) 4_565 4_565
C5 Fe1 C3 C4 -82.1(2) . 4_565
C5 Fe1 C3 C4 -37.70(18) 4_565 4_565
C4 Fe1 C3 C4 -119.8(3) . 4_565
C9 Fe1 C3 C4 98.3(2) 4_565 4_565
C9 Fe1 C3 C4 141.94(19) . 4_565
C11 Fe1 C3 C6 180(27) . .
C10 Fe1 C3 C6 59.67(19) . .
C10 Fe1 C3 C6 -59.67(19) 4_565 .
C5 Fe1 C3 C6 157.81(9) . .
C5 Fe1 C3 C6 -157.81(9) 4_565 .
C4 Fe1 C3 C6 -120.11(17) 4_565 .
C4 Fe1 C3 C6 120.11(17) . .
C9 Fe1 C3 C6 -21.83(10) 4_565 .
C9 Fe1 C3 C6 21.83(10) . .
C11 Fe1 C3 Mn1 0(27) . .
C10 Fe1 C3 Mn1 -120.33(19) . .
C10 Fe1 C3 Mn1 120.33(19) 4_565 .
C5 Fe1 C3 Mn1 -22.19(9) . .
C5 Fe1 C3 Mn1 22.19(9) 4_565 .
C4 Fe1 C3 Mn1 59.89(17) 4_565 .
C4 Fe1 C3 Mn1 -59.89(17) . .
C9 Fe1 C3 Mn1 158.17(10) 4_565 .
C9 Fe1 C3 Mn1 -158.17(10) . .
C1 Mn1 C3 C4 168.0(2) 4_565 .
C1 Mn1 C3 C4 73.1(2) . .
C2 Mn1 C3 C4 -59.45(17) . .
C5 Mn1 C3 C4 -37.67(17) . .
C5 Mn1 C3 C4 -81.2(2) 4_565 .
C4 Mn1 C3 C4 -118.9(3) 4_565 .
C1 Mn1 C3 C4 -73.1(2) 4_565 4_565
C1 Mn1 C3 C4 -168.0(2) . 4_565
C2 Mn1 C3 C4 59.45(17) . 4_565
C5 Mn1 C3 C4 81.2(2) . 4_565
C5 Mn1 C3 C4 37.67(18) 4_565 4_565
C4 Mn1 C3 C4 118.9(3) . 4_565
C1 Mn1 C3 C6 47.47(14) 4_565 .
C1 Mn1 C3 C6 -47.47(14) . .
C2 Mn1 C3 C6 180.0 . .
C5 Mn1 C3 C6 -158.22(8) . .
C5 Mn1 C3 C6 158.22(8) 4_565 .
C4 Mn1 C3 C6 -120.55(17) . .
C4 Mn1 C3 C6 120.55(17) 4_565 .
C1 Mn1 C3 Fe1 -132.53(14) 4_565 .
C1 Mn1 C3 Fe1 132.53(14) . .
C2 Mn1 C3 Fe1 0.0 . .
C5 Mn1 C3 Fe1 21.78(8) . .
C5 Mn1 C3 Fe1 -21.78(8) 4_565 .
C4 Mn1 C3 Fe1 59.45(17) . .
C4 Mn1 C3 Fe1 -59.45(17) 4_565 .
C4 C3 C4 C5 0.2(4) 4_565 .
C6 C3 C4 C5 -180.0(4) . .
Fe1 C3 C4 C5 -58.4(2) . .
Mn1 C3 C4 C5 60.0(2) . .
C4 C3 C4 C7 -179.9(2) 4_565 .
C6 C3 C4 C7 0.0(6) . .
Fe1 C3 C4 C7 121.6(3) . .
Mn1 C3 C4 C7 -120.1(3) . .
C4 C3 C4 Fe1 58.5(3) 4_565 .
C6 C3 C4 Fe1 -121.6(4) . .
Mn1 C3 C4 Fe1 118.35(11) . .
C4 C3 C4 Mn1 -59.8(3) 4_565 .
C6 C3 C4 Mn1 120.0(4) . .
Fe1 C3 C4 Mn1 -118.35(11) . .
C11 Fe1 C4 C3 -179.8(2) . .
C10 Fe1 C4 C3 142.7(2) . .
C10 Fe1 C4 C3 168(10) 4_565 .
C5 Fe1 C4 C3 -119.9(3) . .
C5 Fe1 C4 C3 -82.0(2) 4_565 .
C4 Fe1 C4 C3 -37.6(2) 4_565 .
C9 Fe1 C4 C3 62.4(3) 4_565 .
C9 Fe1 C4 C3 99.3(2) . .
C11 Fe1 C4 C5 -59.9(3) . .
C10 Fe1 C4 C5 -97.35(18) . .
C10 Fe1 C4 C5 -72(10) 4_565 .
C5 Fe1 C4 C5 37.95(17) 4_565 .
C4 Fe1 C4 C5 82.32(17) 4_565 .
C9 Fe1 C4 C5 -177.65(17) 4_565 .
C9 Fe1 C4 C5 -140.78(17) . .
C3 Fe1 C4 C5 119.9(3) . .
C11 Fe1 C4 C7 60.1(4) . .
C10 Fe1 C4 C7 22.7(3) . .
C10 Fe1 C4 C7 48(10) 4_565 .
C5 Fe1 C4 C7 120.0(4) . .
C5 Fe1 C4 C7 158.0(3) 4_565 .
C4 Fe1 C4 C7 -157.7(2) 4_565 .
C9 Fe1 C4 C7 -57.6(4) 4_565 .
C9 Fe1 C4 C7 -20.8(3) . .
C3 Fe1 C4 C7 -120.1(4) . .
C11 Fe1 C4 Mn1 -118.9(2) . .
C10 Fe1 C4 Mn1 -156.32(14) . .
C10 Fe1 C4 Mn1 -131(10) 4_565 .
C5 Fe1 C4 Mn1 -58.96(16) . .
C5 Fe1 C4 Mn1 -21.01(12) 4_565 .
C4 Fe1 C4 Mn1 23.36(17) 4_565 .
C9 Fe1 C4 Mn1 123.39(17) 4_565 .
C9 Fe1 C4 Mn1 160.26(13) . .
C3 Fe1 C4 Mn1 60.98(19) . .
C1 Mn1 C4 C3 -19.6(3) 4_565 .
C1 Mn1 C4 C3 -112.9(2) . .
C2 Mn1 C4 C3 157.0(2) . .
C5 Mn1 C4 C3 118.6(3) . .
C5 Mn1 C4 C3 80.66(19) 4_565 .
C4 Mn1 C4 C3 37.2(2) 4_565 .
C1 Mn1 C4 C5 -138.3(3) 4_565 .
C1 Mn1 C4 C5 128.5(2) . .
C2 Mn1 C4 C5 38.4(2) . .
C5 Mn1 C4 C5 -37.97(17) 4_565 .
C4 Mn1 C4 C5 -81.39(17) 4_565 .
C3 Mn1 C4 C5 -118.6(3) . .
C1 Mn1 C4 C7 101.3(4) 4_565 .
C1 Mn1 C4 C7 8.0(3) . .
C2 Mn1 C4 C7 -82.1(3) . .
C5 Mn1 C4 C7 -120.4(3) . .
C5 Mn1 C4 C7 -158.4(3) 4_565 .
C4 Mn1 C4 C7 158.2(2) 4_565 .
C3 Mn1 C4 C7 120.9(3) . .
C1 Mn1 C4 Fe1 -79.7(3) 4_565 .
C1 Mn1 C4 Fe1 -172.98(16) . .
C2 Mn1 C4 Fe1 96.94(19) . .
C5 Mn1 C4 Fe1 58.56(16) . .
C5 Mn1 C4 Fe1 20.60(12) 4_565 .
C4 Mn1 C4 Fe1 -22.82(16) 4_565 .
C3 Mn1 C4 Fe1 -60.07(19) . .
C3 C4 C5 C5 -0.1(3) . 4_565
C7 C4 C5 C5 179.9(3) . 4_565
Fe1 C4 C5 C5 -58.82(8) . 4_565
Mn1 C4 C5 C5 60.75(8) . 4_565
C3 C4 C5 C8 -179.8(3) . .
C7 C4 C5 C8 0.3(5) . .
Fe1 C4 C5 C8 121.5(3) . .
Mn1 C4 C5 C8 -118.9(3) . .
C3 C4 C5 Fe1 58.7(2) . .
C7 C4 C5 Fe1 -121.2(3) . .
Mn1 C4 C5 Fe1 119.57(10) . .
C3 C4 C5 Mn1 -60.9(2) . .
C7 C4 C5 Mn1 119.2(3) . .
Fe1 C4 C5 Mn1 -119.57(10) . .
C11 Fe1 C5 C4 142.57(15) . .
C10 Fe1 C5 C4 99.17(19) . .
C10 Fe1 C5 C4 179.00(19) 4_565 .
C5 Fe1 C5 C4 -119.45(15) 4_565 .
C4 Fe1 C5 C4 -81.5(2) 4_565 .
C9 Fe1 C5 C4 133(3) 4_565 .
C9 Fe1 C5 C4 63.6(2) . .
C3 Fe1 C5 C4 -37.48(15) . .
C11 Fe1 C5 C5 -97.98(7) . 4_565
C10 Fe1 C5 C5 -141.38(12) . 4_565
C10 Fe1 C5 C5 -61.56(17) 4_565 4_565
C4 Fe1 C5 C5 37.92(10) 4_565 4_565
C4 Fe1 C5 C5 119.45(15) . 4_565
C9 Fe1 C5 C5 -107(3) 4_565 4_565
C9 Fe1 C5 C5 -176.97(18) . 4_565
C3 Fe1 C5 C5 81.97(7) . 4_565
C11 Fe1 C5 C8 21.5(3) . .
C10 Fe1 C5 C8 -21.9(3) . .
C10 Fe1 C5 C8 57.9(4) 4_565 .
C5 Fe1 C5 C8 119.5(3) 4_565 .
C4 Fe1 C5 C8 157.4(3) 4_565 .
C4 Fe1 C5 C8 -121.1(3) . .
C9 Fe1 C5 C8 12(3) 4_565 .
C9 Fe1 C5 C8 -57.5(3) . .
C3 Fe1 C5 C8 -158.6(3) . .
C11 Fe1 C5 Mn1 -157.20(10) . .
C10 Fe1 C5 Mn1 159.40(14) . .
C10 Fe1 C5 Mn1 -120.77(17) 4_565 .
C5 Fe1 C5 Mn1 -59.22(12) 4_565 .
C4 Fe1 C5 Mn1 -21.30(13) 4_565 .
C4 Fe1 C5 Mn1 60.23(16) . .
C9 Fe1 C5 Mn1 -167(3) 4_565 .
C9 Fe1 C5 Mn1 123.81(16) . .
C3 Fe1 C5 Mn1 22.75(10) . .
C1 Mn1 C5 C4 113.2(3) 4_565 .
C1 Mn1 C5 C4 -59.7(2) . .
C2 Mn1 C5 C4 -150.42(16) . .
C5 Mn1 C5 C4 118.04(15) 4_565 .
C4 Mn1 C5 C4 80.2(2) 4_565 .
C3 Mn1 C5 C4 37.27(15) . .
C1 Mn1 C5 C5 -4.8(3) 4_565 4_565
C1 Mn1 C5 C5 -177.73(14) . 4_565
C2 Mn1 C5 C5 91.55(6) . 4_565
C4 Mn1 C5 C5 -118.04(15) . 4_565
C4 Mn1 C5 C5 -37.85(10) 4_565 4_565
C3 Mn1 C5 C5 -80.76(6) . 4_565
C1 Mn1 C5 C8 -124.9(4) 4_565 .
C1 Mn1 C5 C8 62.2(3) . .
C2 Mn1 C5 C8 -28.6(3) . .
C5 Mn1 C5 C8 -120.1(3) 4_565 .
C4 Mn1 C5 C8 121.9(3) . .
C4 Mn1 C5 C8 -158.0(3) 4_565 .
C3 Mn1 C5 C8 159.1(3) . .
C1 Mn1 C5 Fe1 53.8(4) 4_565 .
C1 Mn1 C5 Fe1 -119.09(16) . .
C2 Mn1 C5 Fe1 150.18(12) . .
C5 Mn1 C5 Fe1 58.64(13) 4_565 .
C4 Mn1 C5 Fe1 -59.40(16) . .
C4 Mn1 C5 Fe1 20.79(12) 4_565 .
C3 Mn1 C5 Fe1 -22.13(9) . .
C11 Fe1 C9 C10 -38.03(18) . .
C10 Fe1 C9 C10 -82.0(3) 4_565 .
C5 Fe1 C9 C10 57.5(3) . .
C5 Fe1 C9 C10 -47(3) 4_565 .
C4 Fe1 C9 C10 -178.95(19) 4_565 .
C4 Fe1 C9 C10 97.3(2) . .
C9 Fe1 C9 C10 -119.44(18) 4_565 .
C3 Fe1 C9 C10 141.92(18) . .
C11 Fe1 C9 C9 81.41(7) . 4_565
C10 Fe1 C9 C9 119.44(18) . 4_565
C10 Fe1 C9 C9 37.43(12) 4_565 4_565
C5 Fe1 C9 C9 176.99(18) . 4_565
C5 Fe1 C9 C9 72(3) 4_565 4_565
C4 Fe1 C9 C9 -59.51(16) 4_565 4_565
C4 Fe1 C9 C9 -143.28(11) . 4_565
C3 Fe1 C9 C9 -98.64(7) . 4_565
C11 Fe1 C9 C12 -158.5(4) . .
C10 Fe1 C9 C12 -120.4(4) . .
C10 Fe1 C9 C12 157.6(4) 4_565 .
C5 Fe1 C9 C12 -62.9(4) . .
C5 Fe1 C9 C12 -168(3) 4_565 .
C4 Fe1 C9 C12 60.6(4) 4_565 .
C4 Fe1 C9 C12 -23.1(4) . .
C9 Fe1 C9 C12 120.1(3) 4_565 .
C3 Fe1 C9 C12 21.5(4) . .
C9 C9 C10 C11 0.5(3) 4_565 .
C12 C9 C10 C11 -175.6(3) . .
Fe1 C9 C10 C11 59.8(3) . .
C9 C9 C10 C13 179.4(3) 4_565 .
C12 C9 C10 C13 3.4(5) . .
Fe1 C9 C10 C13 -121.3(3) . .
C9 C9 C10 Fe1 -59.28(9) 4_565 .
C12 C9 C10 Fe1 124.7(3) . .
C11 Fe1 C10 C9 118.7(3) . .
C10 Fe1 C10 C9 81.0(2) 4_565 .
C5 Fe1 C10 C9 -143.85(18) . .
C5 Fe1 C10 C9 177.70(17) 4_565 .
C4 Fe1 C10 C9 106(10) 4_565 .
C4 Fe1 C10 C9 -99.3(2) . .
C9 Fe1 C10 C9 37.4(2) 4_565 .
C3 Fe1 C10 C9 -61.4(3) . .
C10 Fe1 C10 C11 -37.7(2) 4_565 .
C5 Fe1 C10 C11 97.4(2) . .
C5 Fe1 C10 C11 59.0(3) 4_565 .
C4 Fe1 C10 C11 -12(10) 4_565 .
C4 Fe1 C10 C11 141.9(2) . .
C9 Fe1 C10 C11 -81.3(2) 4_565 .
C9 Fe1 C10 C11 -118.7(3) . .
C3 Fe1 C10 C11 179.8(2) . .
C11 Fe1 C10 C13 -120.6(4) . .
C10 Fe1 C10 C13 -158.3(3) 4_565 .
C5 Fe1 C10 C13 -23.2(4) . .
C5 Fe1 C10 C13 -61.6(4) 4_565 .
C4 Fe1 C10 C13 -133(10) 4_565 .
C4 Fe1 C10 C13 21.3(4) . .
C9 Fe1 C10 C13 158.1(4) 4_565 .
C9 Fe1 C10 C13 120.7(4) . .
C3 Fe1 C10 C13 59.3(4) . .
C9 C10 C11 C10 -0.8(5) . 4_565
C13 C10 C11 C10 -179.7(2) . 4_565
Fe1 C10 C11 C10 59.6(3) . 4_565
C9 C10 C11 C14 175.1(5) . .
C13 C10 C11 C14 -3.8(7) . .
Fe1 C10 C11 C14 -124.5(5) . .
C9 C10 C11 Fe1 -60.4(2) . .
C13 C10 C11 Fe1 120.6(4) . .
C10 Fe1 C11 C10 -119.1(4) . 4_565
C5 Fe1 C11 C10 142.6(2) . 4_565
C5 Fe1 C11 C10 98.3(2) 4_565 4_565
C4 Fe1 C11 C10 60.7(3) 4_565 4_565
C4 Fe1 C11 C10 -179.77(18) . 4_565
C9 Fe1 C11 C10 -37.7(2) 4_565 4_565
C9 Fe1 C11 C10 -81.4(2) . 4_565
C3 Fe1 C11 C10 120(27) . 4_565
C10 Fe1 C11 C10 119.1(4) 4_565 .
C5 Fe1 C11 C10 -98.3(2) . .
C5 Fe1 C11 C10 -142.6(2) 4_565 .
C4 Fe1 C11 C10 179.77(18) 4_565 .
C4 Fe1 C11 C10 -60.7(3) . .
C9 Fe1 C11 C10 81.4(2) 4_565 .
C9 Fe1 C11 C10 37.7(2) . .
C3 Fe1 C11 C10 -120(27) . .
C10 Fe1 C11 C14 120.45(19) . .
C10 Fe1 C11 C14 -120.45(19) 4_565 .
C5 Fe1 C11 C14 22.17(9) . .
C5 Fe1 C11 C14 -22.17(9) 4_565 .
C4 Fe1 C11 C14 -59.78(18) 4_565 .
C4 Fe1 C11 C14 59.78(18) . .
C9 Fe1 C11 C14 -158.19(10) 4_565 .
C9 Fe1 C11 C14 158.19(10) . .
C3 Fe1 C11 C14 0(27) . .
