#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103692.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_4103692
loop_
_publ_author_name
'Paul D. Oldenburg'
'Yan Feng'
'Iweta Pryjomska-Ray'
'Daniel Ness'
'Lawrence Que'
_publ_section_title
;
 Olefin Cis-Dihydroxylation with Bio-Inspired Iron Catalysts. Evidence for
 an FeII/FeIV Catalytic Cycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17713
_journal_page_last               17723
_journal_paper_doi               10.1021/ja1021014
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C38 H28 F6 Fe N6 O2, 2(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C50 H43 F12 Fe N11 O8 S2'
_chemical_formula_weight         1273.92
_chemical_name_common            07067c
_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                115.343(3)
_cell_angle_beta                 94.307(3)
_cell_angle_gamma                100.069(3)
_cell_formula_units_Z            1
_cell_length_a                   11.299(2)
_cell_length_b                   12.053(2)
_cell_length_c                   12.362(2)
_cell_measurement_reflns_used    2289
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.345
_cell_volume                     1476.7(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16713
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0495
_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)+(0.0819P)²+0.4425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                4123
_reflns_number_total             5139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1021014_si_002.cif
_cod_data_source_block           07067c
_cod_original_cell_volume        1476.7(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4103692
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 0.0000 0.0000 0.5000 0.04077(19) Uani 1 2 d S . .
C1 C 0.1935(2) -0.1438(2) 0.3381(3) 0.0482(7) Uani 1 1 d . . .
H1A H 0.2504 -0.1981 0.2987 0.058 Uiso 1 1 calc R . .
N1 N 0.1932(2) -0.0610(2) 0.2781(2) 0.0469(6) Uani 1 1 d . A .
H1B H 0.2434 -0.0686 0.2256 0.056 Uiso 1 1 calc R . .
C2 C 0.1265(2) 0.0234(2) 0.2939(3) 0.0454(7) Uani 1 1 d . . .
O1 O 0.05384(17) 0.04779(17) 0.36812(18) 0.0486(5) Uani 1 1 d . A .
C3 C 0.1358(2) 0.0895(2) 0.2166(2) 0.0458(7) Uani 0.553(5) 1 d PD A 1
C4 C 0.1600(3) 0.0315(5) 0.1014(5) 0.0518(15) Uani 0.553(5) 1 d PDU A 1
H4A H 0.1717 -0.0521 0.0694 0.062 Uiso 0.553(5) 1 calc PR A 1
C5 C 0.1671(3) 0.0956(5) 0.0321(5) 0.0510(14) Uani 0.553(5) 1 d PDU A 1
H5A H 0.1839 0.0554 -0.0480 0.061 Uiso 0.553(5) 1 calc PR A 1
C6 C 0.1503(2) 0.2178(2) 0.0767(2) 0.0466(7) Uani 0.553(5) 1 d PD A 1
C7 C 0.1206(4) 0.2735(5) 0.1940(5) 0.0516(15) Uani 0.553(5) 1 d PDU A 1
H7A H 0.1063 0.3561 0.2258 0.062 Uiso 0.553(5) 1 calc PR A 1
C8 C 0.1123(4) 0.2086(5) 0.2630(5) 0.0516(14) Uani 0.553(5) 1 d PDU A 1
H8A H 0.0905 0.2453 0.3415 0.062 Uiso 0.553(5) 1 calc PR A 1
C3' C 0.1358(2) 0.0895(2) 0.2166(2) 0.0458(7) Uani 0.447(5) 1 d PD A 2
C4' C 0.2511(6) 0.1141(5) 0.1697(5) 0.0533(18) Uani 0.447(5) 1 d PDU A 2
H4B H 0.3196 0.0855 0.1880 0.064 Uiso 0.447(5) 1 calc PR A 2
C5' C 0.2584(5) 0.1782(5) 0.0999(5) 0.0503(17) Uani 0.447(5) 1 d PDU A 2
H5B H 0.3303 0.1951 0.0691 0.060 Uiso 0.447(5) 1 calc PR A 2
C6' C 0.1503(2) 0.2178(2) 0.0767(2) 0.0466(7) Uani 0.447(5) 1 d PD A 2
C7' C 0.0542(6) 0.1985(5) 0.1175(5) 0.0544(19) Uani 0.447(5) 1 d PDU A 2
H7B H -0.0139 0.2279 0.0999 0.065 Uiso 0.447(5) 1 calc PR A 2
C8' C 0.0468(6) 0.1342(5) 0.1885(5) 0.0539(19) Uani 0.447(5) 1 d PDU A 2
H8B H -0.0271 0.1221 0.2182 0.065 Uiso 0.447(5) 1 calc PR A 2
C9 C 0.1583(3) 0.2831(3) -0.0019(3) 0.0502(7) Uani 1 1 d . . .
F1 F 0.26725(17) 0.2989(2) -0.03469(19) 0.0761(6) Uani 1 1 d . A .
F2 F 0.08007(17) 0.21535(17) -0.10752(17) 0.0672(5) Uani 1 1 d . A .
F3 F 0.1313(2) 0.39502(17) 0.04750(19) 0.0788(6) Uani 1 1 d . A .
C10 C 0.0730(2) -0.2356(2) 0.3111(3) 0.0467(7) Uani 1 1 d . . .
C11 C 0.0575(3) -0.3592(3) 0.2225(3) 0.0587(9) Uani 1 1 d . . .
H11A H 0.1211 -0.3842 0.1780 0.070 Uiso 1 1 calc R . .
C12 C -0.0503(3) -0.4450(3) 0.1995(3) 0.0624(9) Uani 1 1 d . . .
H12A H -0.0623 -0.5295 0.1386 0.075 Uiso 1 1 calc R . .
C13 C -0.1406(3) -0.4065(3) 0.2660(3) 0.0604(9) Uani 1 1 d . . .
H13A H -0.2152 -0.4643 0.2532 0.073 Uiso 1 1 calc R . .
C14 C -0.1203(3) -0.2816(3) 0.3521(3) 0.0518(7) Uani 1 1 d . . .
H14A H -0.1831 -0.2550 0.3971 0.062 Uiso 1 1 calc R . .
N2 N -0.0164(2) -0.19701(19) 0.3747(2) 0.0474(6) Uani 1 1 d . . .
C15 C 0.2502(2) -0.0742(2) 0.4720(3) 0.0448(7) Uani 1 1 d . . .
C16 C 0.3637(3) -0.0875(3) 0.5087(3) 0.0542(8) Uani 1 1 d . . .
H16A H 0.4069 -0.1374 0.4506 0.065 Uiso 1 1 calc R . .
C17 C 0.4132(3) -0.0270(3) 0.6310(3) 0.0637(9) Uani 1 1 d . . .
H17A H 0.4907 -0.0357 0.6576 0.076 Uiso 1 1 calc R . .
C18 C 0.3505(3) 0.0448(3) 0.7129(3) 0.0563(8) Uani 1 1 d . . .
H18A H 0.3836 0.0879 0.7970 0.068 Uiso 1 1 calc R . .
C19 C 0.2371(3) 0.0534(3) 0.6706(3) 0.0496(7) Uani 1 1 d . . .
H19A H 0.1926 0.1024 0.7279 0.060 Uiso 1 1 calc R . .
N3 N 0.1870(2) -0.00408(19) 0.5524(2) 0.0445(6) Uani 1 1 d . . .
O2 O 0.3514(5) -0.3664(3) -0.0121(5) 0.1047(19) Uani 0.563(4) 1 d PDU B 1
O3 O 0.1927(2) -0.2626(3) -0.0270(4) 0.0754(15) Uani 0.563(4) 1 d PDU B 1
O4 O 0.3640(5) -0.1530(4) 0.1337(3) 0.0595(15) Uani 0.563(4) 1 d PDU B 1
S1 S 0.31722(19) -0.25057(19) 0.01410(18) 0.0452(6) Uani 0.563(4) 1 d PDU B 1
C20 C 0.3977(4) -0.1974(5) -0.0784(4) 0.0904(17) Uani 0.563(4) 1 d PDU B 1
F4 F 0.5185(3) -0.1759(6) -0.0452(4) 0.129(2) Uani 0.563(4) 1 d PDU B 1
F5 F 0.3700(6) -0.0916(6) -0.0719(7) 0.155(3) Uani 0.563(4) 1 d PDU B 1
F6 F 0.3679(6) -0.2847(7) -0.1949(4) 0.163(3) Uani 0.563(4) 1 d PDU B 1
O2' O 0.4752(5) -0.2727(6) -0.0045(5) 0.095(2) Uani 0.437(4) 1 d PDU B 2
O3' O 0.2616(6) -0.3226(5) 0.0031(5) 0.130(4) Uani 0.437(4) 1 d PDU B 2
O4' O 0.3790(6) -0.1118(4) 0.1177(4) 0.0500(16) Uani 0.437(4) 1 d PDU B 2
S1' S 0.3650(2) -0.2304(3) 0.0143(2) 0.0459(7) Uani 0.437(4) 1 d PDU B 2
C20' C 0.3343(4) -0.1990(5) -0.1107(5) 0.0846(19) Uani 0.437(4) 1 d PDU B 2
F4' F 0.4306(6) -0.1210(5) -0.1173(5) 0.101(2) Uani 0.437(4) 1 d PDU B 2
F5' F 0.2398(6) -0.1451(10) -0.1041(7) 0.235(6) Uani 0.437(4) 1 d PDU B 2
F6' F 0.3102(8) -0.3054(6) -0.2154(4) 0.165(4) Uani 0.437(4) 1 d PDU 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O1 Fe1 O1 180.00(4) 2_556 .
O1 Fe1 N2 88.86(9) 2_556 2_556
O1 Fe1 N2 91.13(9) . 2_556
O1 Fe1 N2 91.13(9) 2_556 .
O1 Fe1 N2 88.87(9) . .
N2 Fe1 N2 179.999(1) 2_556 .
O1 Fe1 N3 90.37(8) 2_556 .
O1 Fe1 N3 89.63(8) . .
N2 Fe1 N3 95.80(8) 2_556 .
N2 Fe1 N3 84.20(8) . .
O1 Fe1 N3 89.63(8) 2_556 2_556
O1 Fe1 N3 90.37(8) . 2_556
N2 Fe1 N3 84.20(8) 2_556 2_556
N2 Fe1 N3 95.80(8) . 2_556
N3 Fe1 N3 180.0 . 2_556
N1 C1 C10 113.8(2) . .
N1 C1 C15 113.8(2) . .
C10 C1 C15 114.2(3) . .
N1 C1 H1A 104.5 . .
C10 C1 H1A 104.5 . .
C15 C1 H1A 104.5 . .
C2 N1 C1 127.9(3) . .
C2 N1 H1B 116.0 . .
C1 N1 H1B 116.0 . .
O1 C2 N1 123.6(3) . .
O1 C2 C3 118.3(2) . .
N1 C2 C3 118.1(3) . .
C2 O1 Fe1 139.13(18) . .
C4 C3 C8 121.5(4) . .
C4 C3 C2 120.9(3) . .
C8 C3 C2 117.5(3) . .
C3 C4 C5 119.2(4) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C7 118.1(4) . .
C5 C6 C9 119.5(3) . .
C7 C6 C9 122.3(3) . .
C8 C7 C6 120.3(4) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C8 C3 119.2(5) . .
C7 C8 H8A 120.4 . .
C3 C8 H8A 120.4 . .
C5' C4' H4B 119.8 . .
C4' C5' H5B 122.0 . .
C8' C7' H7B 119.7 . .
C7' C8' H8B 118.1 . .
F3 C9 F1 107.4(3) . .
F3 C9 F2 105.9(2) . .
F1 C9 F2 104.6(2) . .
F3 C9 C6 113.6(2) . .
F1 C9 C6 113.5(2) . .
F2 C9 C6 111.2(2) . .
N2 C10 C11 121.4(3) . .
N2 C10 C1 119.6(2) . .
C11 C10 C1 118.9(3) . .
C12 C11 C10 119.7(3) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C13 119.0(3) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C12 C13 C14 118.6(3) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
N2 C14 C13 123.0(3) . .
N2 C14 H14A 118.5 . .
C13 C14 H14A 118.5 . .
C14 N2 C10 118.3(2) . .
C14 N2 Fe1 120.0(2) . .
C10 N2 Fe1 121.57(18) . .
N3 C15 C16 121.6(3) . .
N3 C15 C1 119.0(2) . .
C16 C15 C1 119.4(3) . .
C17 C16 C15 119.2(3) . .
C17 C16 H16A 120.4 . .
C15 C16 H16A 120.4 . .
C18 C17 C16 119.7(3) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C17 C18 C19 118.4(3) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
N3 C19 C18 123.2(3) . .
N3 C19 H19A 118.4 . .
C18 C19 H19A 118.4 . .
C15 N3 C19 118.0(2) . .
C15 N3 Fe1 122.20(17) . .
C19 N3 Fe1 119.37(19) . .
O3 S1 O2 115.0(2) . .
O3 S1 O4 114.5(3) . .
O2 S1 O4 114.8(3) . .
O3 S1 C20 104.5(2) . .
O2 S1 C20 102.2(2) . .
O4 S1 C20 103.5(2) . .
F5 C20 F4 109.1(4) . .
F5 C20 F6 107.6(4) . .
F4 C20 F6 108.0(4) . .
F5 C20 S1 110.9(3) . .
F4 C20 S1 111.0(3) . .
F6 C20 S1 110.2(4) . .
O3' S1' O4' 114.0(3) . .
O3' S1' O2' 115.4(3) . .
O4' S1' O2' 113.9(3) . .
O3' S1' C20' 104.9(3) . .
O4' S1' C20' 104.3(2) . .
O2' S1' C20' 102.4(2) . .
F5' C20' F4' 107.3(4) . .
F5' C20' F6' 108.0(4) . .
F4' C20' F6' 107.1(4) . .
F5' C20' S1' 112.3(4) . .
F4' C20' S1' 111.0(3) . .
F6' C20' S1' 110.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.047(2) 2_556
Fe1 O1 2.047(2) .
Fe1 N2 2.174(2) 2_556
Fe1 N2 2.174(2) .
Fe1 N3 2.178(2) .
Fe1 N3 2.178(2) 2_556
C1 N1 1.476(4) .
C1 C10 1.509(4) .
C1 C15 1.522(4) .
C1 H1A 1.0000 .
N1 C2 1.328(3) .
N1 H1B 0.8800 .
C2 O1 1.253(3) .
C2 C3 1.481(4) .
C3 C4 1.366(6) .
C3 C8 1.383(6) .
C4 C5 1.375(8) .
C4 H4A 0.9500 .
C5 C6 1.389(6) .
C5 H5A 0.9500 .
C6 C7 1.408(6) .
C6 C9 1.488(4) .
C7 C8 1.381(8) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C4' C5' 1.380(10) .
C4' H4B 0.9500 .
C5' H5B 0.9500 .
C7' C8' 1.395(10) .
C7' H7B 0.9500 .
C8' H8B 0.9500 .
C9 F3 1.324(3) .
C9 F1 1.332(3) .
C9 F2 1.346(3) .
C10 N2 1.351(4) .
C10 C11 1.390(4) .
C11 C12 1.375(5) .
C11 H11A 0.9500 .
C12 C13 1.378(5) .
C12 H12A 0.9500 .
C13 C14 1.386(4) .
C13 H13A 0.9500 .
C14 N2 1.336(4) .
C14 H14A 0.9500 .
C15 N3 1.346(4) .
C15 C16 1.386(4) .
C16 C17 1.385(4) .
C16 H16A 0.9500 .
C17 C18 1.359(5) .
C17 H17A 0.9500 .
C18 C19 1.385(4) .
C18 H18A 0.9500 .
C19 N3 1.345(4) .
C19 H19A 0.9500 .
O2 S1 1.423(3) .
O3 S1 1.420(2) .
O4 S1 1.423(2) .
S1 C20 1.768(6) .
C20 F5 1.337(4) .
C20 F4 1.341(3) .
C20 F6 1.343(3) .
O2' S1' 1.424(3) .
O3' S1' 1.417(3) .
O4' S1' 1.424(3) .
S1' C20' 1.765(6) .
C20' F5' 1.334(4) .
C20' F4' 1.340(4) .
C20' F6' 1.341(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1B O4 0.88 1.98 2.777(5) 150.4
N1 H1B O4' 0.88 2.10 2.959(6) 166.5
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
C10 C1 N1 C2 62.5(3) .
C15 C1 N1 C2 -70.6(3) .
C1 N1 C2 O1 2.3(4) .
C1 N1 C2 C3 -175.8(2) .
N1 C2 O1 Fe1 4.4(4) .
C3 C2 O1 Fe1 -177.58(17) .
O1 Fe1 O1 C2 -171(14) 2_556
N2 Fe1 O1 C2 132.9(3) 2_556
N2 Fe1 O1 C2 -47.1(3) .
N3 Fe1 O1 C2 37.1(3) .
N3 Fe1 O1 C2 -142.9(3) 2_556
O1 C2 C3 C4 -147.3(2) .
N1 C2 C3 C4 30.9(3) .
O1 C2 C3 C8 29.0(3) .
N1 C2 C3 C8 -152.8(3) .
C8 C3 C4 C5 3.4(3) .
C2 C3 C4 C5 179.5(2) .
C3 C4 C5 C6 0.0(2) .
C4 C5 C6 C7 -2.5(3) .
C4 C5 C6 C9 -179.7(2) .
C5 C6 C7 C8 1.8(3) .
C9 C6 C7 C8 178.9(3) .
C6 C7 C8 C3 1.4(3) .
C4 C3 C8 C7 -4.0(4) .
C2 C3 C8 C7 179.7(3) .
C5 C6 C9 F3 175.1(2) .
C7 C6 C9 F3 -2.0(4) .
C5 C6 C9 F1 -61.8(3) .
C7 C6 C9 F1 121.1(3) .
C5 C6 C9 F2 55.8(3) .
C7 C6 C9 F2 -121.3(3) .
N1 C1 C10 N2 -82.3(3) .
C15 C1 C10 N2 50.7(3) .
N1 C1 C10 C11 99.1(3) .
C15 C1 C10 C11 -128.0(3) .
N2 C10 C11 C12 -0.7(5) .
C1 C10 C11 C12 177.9(3) .
C10 C11 C12 C13 -0.6(5) .
C11 C12 C13 C14 1.4(5) .
C12 C13 C14 N2 -0.9(5) .
C13 C14 N2 C10 -0.4(4) .
C13 C14 N2 Fe1 174.5(2) .
C11 C10 N2 C14 1.3(4) .
C1 C10 N2 C14 -177.4(3) .
C11 C10 N2 Fe1 -173.6(2) .
C1 C10 N2 Fe1 7.7(3) .
O1 Fe1 N2 C14 53.1(2) 2_556
O1 Fe1 N2 C14 -126.9(2) .
N2 Fe1 N2 C14 25(11) 2_556
N3 Fe1 N2 C14 143.4(2) .
N3 Fe1 N2 C14 -36.6(2) 2_556
O1 Fe1 N2 C10 -132.0(2) 2_556
O1 Fe1 N2 C10 48.0(2) .
N2 Fe1 N2 C10 -160(11) 2_556
N3 Fe1 N2 C10 -41.8(2) .
N3 Fe1 N2 C10 138.2(2) 2_556
N1 C1 C15 N3 74.4(3) .
C10 C1 C15 N3 -58.5(3) .
N1 C1 C15 C16 -107.5(3) .
C10 C1 C15 C16 119.6(3) .
N3 C15 C16 C17 0.0(5) .
C1 C15 C16 C17 -178.1(3) .
C15 C16 C17 C18 -0.4(5) .
C16 C17 C18 C19 0.9(5) .
C17 C18 C19 N3 -1.1(5) .
C16 C15 N3 C19 -0.1(4) .
C1 C15 N3 C19 178.0(3) .
C16 C15 N3 Fe1 -172.5(2) .
C1 C15 N3 Fe1 5.6(3) .
C18 C19 N3 C15 0.7(4) .
C18 C19 N3 Fe1 173.3(2) .
O1 Fe1 N3 C15 125.8(2) 2_556
O1 Fe1 N3 C15 -54.2(2) .
N2 Fe1 N3 C15 -145.3(2) 2_556
N2 Fe1 N3 C15 34.7(2) .
N3 Fe1 N3 C15 -98(4) 2_556
O1 Fe1 N3 C19 -46.5(2) 2_556
O1 Fe1 N3 C19 133.5(2) .
N2 Fe1 N3 C19 42.4(2) 2_556
N2 Fe1 N3 C19 -137.6(2) .
N3 Fe1 N3 C19 89(4) 2_556
O3 S1 C20 F5 55.6(4) .
O2 S1 C20 F5 175.8(4) .
O4 S1 C20 F5 -64.6(4) .
O3 S1 C20 F4 177.0(3) .
O2 S1 C20 F4 -62.8(4) .
O4 S1 C20 F4 56.8(4) .
O3 S1 C20 F6 -63.5(4) .
O2 S1 C20 F6 56.7(4) .
O4 S1 C20 F6 176.3(4) .
O3' S1' C20' F5' 65.6(5) .
O4' S1' C20' F5' -54.6(5) .
O2' S1' C20' F5' -173.5(5) .
O3' S1' C20' F4' -174.3(5) .
O4' S1' C20' F4' 65.5(5) .
O2' S1' C20' F4' -53.4(5) .
O3' S1' C20' F6' -55.4(5) .
O4' S1' C20' F6' -175.6(5) .
O2' S1' C20' F6' 65.5(5) .
