#------------------------------------------------------------------------------
#$Date: 2017-11-01 08:23:01 +0200 (Wed, 01 Nov 2017) $
#$Revision: 202473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229458.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_7229458
loop_
_publ_author_name
'Li, Jia'
'Banerjee, Atanu'
'Hasse, Timothy A.'
'Loloee, Reza'
'Biros, Shannon M.'
'Staples, Richard J.'
'Chavez, Ferman A.'
_publ_section_title
;
 Synthesis and reactivity of a 4His enzyme model complex
;
_journal_issue                   80
_journal_name_full               'RSC Adv.'
_journal_page_first              50713
_journal_paper_doi               10.1039/C7RA09456F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C90 H72 F6 Fe N8 O6 S2, 2(C4 H10 O)'
_chemical_formula_sum            'C98 H92 F6 Fe N8 O8 S2'
_chemical_formula_weight         1743.76
_chemical_name_systematic        '[Fe(TrIm)4(OTf)2]'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2016-03-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.0060(10)
_cell_angle_beta                 116.1990(10)
_cell_angle_gamma                93.3490(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2342(7)
_cell_length_b                   13.5131(7)
_cell_length_c                   13.7025(7)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.355
_cell_measurement_theta_min      2.304
_cell_volume                     2157.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         1.536
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0505 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9392.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+0.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6361
_reflns_number_total             7927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra09456f2.cif
_cod_data_source_block           cf316a_0m_a
_cod_original_cell_volume        2157.39(19)
_cod_database_code               7229458
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C1A(H1A), C2A(H2A), C3A(H3A), C6A(H6A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A)
2.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5000 0.5000 1.0000 0.01866(10) Uani 1 2 d S T P
N1 N 0.57688(13) 0.50840(12) 0.88899(12) 0.0213(3) Uani 1 1 d . . .
N2 N 0.64819(13) 0.46026(11) 0.77357(12) 0.0214(3) Uani 1 1 d . . .
C1 C 0.59378(16) 0.43095(14) 0.83058(15) 0.0230(4) Uani 1 1 d . . .
H1 H 0.5705 0.3626 0.8287 0.028 Uiso 1 1 calc R . .
C2 C 0.62398(17) 0.59211(15) 0.86950(16) 0.0262(4) Uani 1 1 d . . .
H2 H 0.6257 0.6598 0.9009 0.031 Uiso 1 1 calc R . .
C3 C 0.66764(17) 0.56387(14) 0.79891(16) 0.0261(4) Uani 1 1 d . . .
H3 H 0.7046 0.6072 0.7721 0.031 Uiso 1 1 calc R . .
C4 C 0.69326(16) 0.39087(14) 0.71113(15) 0.0222(4) Uani 1 1 d . . .
C5 C 0.61005(17) 0.29218(14) 0.66173(15) 0.0241(4) Uani 1 1 d . . .
C6 C 0.64650(19) 0.19802(15) 0.67268(17) 0.0300(5) Uani 1 1 d . . .
H6 H 0.7252 0.1933 0.7129 0.036 Uiso 1 1 calc R . .
C7 C 0.5686(2) 0.11100(16) 0.62514(19) 0.0404(6) Uani 1 1 d . . .
H7 H 0.5946 0.0471 0.6327 0.048 Uiso 1 1 calc R . .
C8 C 0.4543(2) 0.11580(17) 0.56724(19) 0.0414(6) Uani 1 1 d . . .
H8 H 0.4017 0.0557 0.5348 0.050 Uiso 1 1 calc R . .
C9 C 0.41681(19) 0.20813(18) 0.55663(18) 0.0375(5) Uani 1 1 d . . .
H9 H 0.3379 0.2121 0.5172 0.045 Uiso 1 1 calc R . .
C10 C 0.49360(17) 0.29532(16) 0.60322(17) 0.0299(5) Uani 1 1 d . . .
H10 H 0.4666 0.3588 0.5953 0.036 Uiso 1 1 calc R . .
C11 C 0.70118(17) 0.44328(14) 0.62084(16) 0.0232(4) Uani 1 1 d . . .
C12 C 0.62401(18) 0.41690(16) 0.50930(17) 0.0291(5) Uani 1 1 d . . .
H12 H 0.5630 0.3642 0.4860 0.035 Uiso 1 1 calc R . .
C13 C 0.63490(19) 0.46656(17) 0.43147(18) 0.0348(5) Uani 1 1 d . . .
H13 H 0.5813 0.4475 0.3556 0.042 Uiso 1 1 calc R . .
C14 C 0.72278(19) 0.54321(17) 0.46328(19) 0.0361(5) Uani 1 1 d . . .
H14 H 0.7296 0.5774 0.4099 0.043 Uiso 1 1 calc R . .
C15 C 0.80076(19) 0.56975(16) 0.57351(19) 0.0337(5) Uani 1 1 d . . .
H15 H 0.8617 0.6223 0.5962 0.040 Uiso 1 1 calc R . .
C16 C 0.79057(18) 0.52011(15) 0.65103(17) 0.0284(4) Uani 1 1 d . . .
H16 H 0.8455 0.5386 0.7265 0.034 Uiso 1 1 calc R . .
C17 C 0.81306(17) 0.37195(14) 0.79159(16) 0.0252(4) Uani 1 1 d . . .
C18 C 0.88311(18) 0.33197(16) 0.74854(18) 0.0327(5) Uani 1 1 d . . .
H18 H 0.8571 0.3197 0.6707 0.039 Uiso 1 1 calc R . .
C19 C 0.98902(19) 0.31009(18) 0.8166(2) 0.0402(6) Uani 1 1 d . . .
H19 H 1.0350 0.2822 0.7856 0.048 Uiso 1 1 calc R . .
C20 C 1.02854(19) 0.32873(19) 0.9301(2) 0.0441(6) Uani 1 1 d . . .
H20 H 1.1019 0.3143 0.9775 0.053 Uiso 1 1 calc R . .
C21 C 0.9608(2) 0.36837(19) 0.9737(2) 0.0431(6) Uani 1 1 d . . .
H21 H 0.9878 0.3811 1.0517 0.052 Uiso 1 1 calc R . .
C22 C 0.85316(18) 0.39011(16) 0.90533(17) 0.0326(5) Uani 1 1 d . . .
H22 H 0.8072 0.4174 0.9367 0.039 Uiso 1 1 calc R . .
N1A N 0.34708(13) 0.55777(12) 0.89208(13) 0.0242(4) Uani 1 1 d . . .
N2A N 0.24797(13) 0.67177(11) 0.80427(12) 0.0218(3) Uani 1 1 d . . .
C1A C 0.35190(16) 0.64472(14) 0.85978(15) 0.0235(4) Uani 1 1 d . . .
H1A H 0.4207 0.6837 0.8740 0.028 Uiso 1 1 calc R . .
C2A C 0.23332(16) 0.52715(15) 0.85549(16) 0.0255(4) Uani 1 1 d . . .
H2A H 0.2029 0.4667 0.8665 0.031 Uiso 1 1 calc R . .
C3A C 0.17133(16) 0.59588(15) 0.80148(16) 0.0258(4) Uani 1 1 d . . .
H3A H 0.0909 0.5927 0.7681 0.031 Uiso 1 1 calc R . .
C4A C 0.21916(16) 0.76674(14) 0.75847(15) 0.0224(4) Uani 1 1 d . . .
C5A C 0.11614(16) 0.73491(14) 0.64315(15) 0.0226(4) Uani 1 1 d . . .
C6A C 0.11544(17) 0.64966(16) 0.57244(16) 0.0282(4) Uani 1 1 d . . .
H6A H 0.1758 0.6100 0.5980 0.034 Uiso 1 1 calc R . .
C7A C 0.02895(18) 0.62188(17) 0.46625(17) 0.0318(5) Uani 1 1 d . . .
H7A H 0.0307 0.5640 0.4192 0.038 Uiso 1 1 calc R . .
C8A C -0.06036(17) 0.67754(17) 0.42769(17) 0.0320(5) Uani 1 1 d . . .
H8A H -0.1193 0.6591 0.3540 0.038 Uiso 1 1 calc R . .
C9A C -0.06285(17) 0.76027(16) 0.49754(17) 0.0309(5) Uani 1 1 d . . .
H9A H -0.1249 0.7981 0.4722 0.037 Uiso 1 1 calc R . .
C10A C 0.02450(16) 0.78892(15) 0.60474(16) 0.0258(4) Uani 1 1 d . . .
H10A H 0.0214 0.8459 0.6520 0.031 Uiso 1 1 calc R . .
C11A C 0.19367(16) 0.84184(15) 0.83758(15) 0.0246(4) Uani 1 1 d . . .
C12A C 0.1799(2) 0.81603(17) 0.92561(18) 0.0362(5) Uani 1 1 d . . .
H12A H 0.1856 0.7490 0.9390 0.043 Uiso 1 1 calc R . .
C13A C 0.1579(2) 0.88757(19) 0.9946(2) 0.0498(7) Uani 1 1 d . . .
H13A H 0.1478 0.8690 1.0545 0.060 Uiso 1 1 calc R . .
C14A C 0.1506(2) 0.98483(19) 0.9767(2) 0.0502(7) Uani 1 1 d . . .
H14A H 0.1353 1.0334 1.0239 0.060 Uiso 1 1 calc R . .
C15A C 0.1653(2) 1.01210(17) 0.8900(2) 0.0402(5) Uani 1 1 d . . .
H15A H 0.1605 1.0795 0.8775 0.048 Uiso 1 1 calc R . .
C16A C 0.18696(18) 0.94103(15) 0.82145(17) 0.0301(5) Uani 1 1 d . . .
H16A H 0.1975 0.9603 0.7621 0.036 Uiso 1 1 calc R . .
C17A C 0.32505(16) 0.81380(14) 0.75190(16) 0.0235(4) Uani 1 1 d . . .
C18A C 0.41582(17) 0.86669(15) 0.84837(17) 0.0300(5) Uani 1 1 d . . .
H18A H 0.4099 0.8759 0.9156 0.036 Uiso 1 1 calc R . .
C19A C 0.51473(19) 0.90613(17) 0.8480(2) 0.0387(5) Uani 1 1 d . . .
H19A H 0.5765 0.9409 0.9149 0.046 Uiso 1 1 calc R . .
C20A C 0.5232(2) 0.89492(19) 0.7509(2) 0.0436(6) Uani 1 1 d . . .
H20A H 0.5910 0.9218 0.7505 0.052 Uiso 1 1 calc R . .
C21A C 0.4337(2) 0.84475(19) 0.6542(2) 0.0439(6) Uani 1 1 d . . .
H21A H 0.4393 0.8378 0.5869 0.053 Uiso 1 1 calc R . .
C22A C 0.33529(19) 0.80434(16) 0.65467(18) 0.0327(5) Uani 1 1 d . . .
H22A H 0.2740 0.7697 0.5874 0.039 Uiso 1 1 calc R . .
S1T S 0.34047(4) 0.28317(4) 0.83014(4) 0.02328(12) Uani 1 1 d . . .
F1T F 0.40458(11) 0.11838(9) 0.90564(10) 0.0399(3) Uani 1 1 d . . .
F2T F 0.32861(12) 0.10116(9) 0.72849(10) 0.0456(3) Uani 1 1 d . . .
F3T F 0.49904(11) 0.17743(10) 0.82779(11) 0.0429(3) Uani 1 1 d . . .
O1T O 0.43114(12) 0.34114(10) 0.93207(11) 0.0279(3) Uani 1 1 d . . .
O2T O 0.32927(12) 0.31813(11) 0.73258(11) 0.0341(3) Uani 1 1 d . . .
O3T O 0.23793(12) 0.25720(12) 0.83704(13) 0.0403(4) Uani 1 1 d . . .
C1T C 0.39618(17) 0.16379(15) 0.82260(16) 0.0284(4) Uani 1 1 d . . .
O1S O 0.84560(16) 0.93575(12) 0.65199(14) 0.0517(5) Uani 1 1 d . . .
C1S C 0.8201(3) 0.8156(2) 0.7535(3) 0.0748(10) Uani 1 1 d . . .
H1SA H 0.7503 0.7831 0.6882 0.112 Uiso 1 1 calc GR . .
H1SB H 0.8124 0.8104 0.8205 0.112 Uiso 1 1 calc GR . .
H1SC H 0.8844 0.7821 0.7551 0.112 Uiso 1 1 calc GR . .
C2S C 0.8401(3) 0.9226(2) 0.7483(2) 0.0568(7) Uani 1 1 d . . .
H2SA H 0.7781 0.9572 0.7529 0.068 Uiso 1 1 calc R . .
H2SB H 0.9123 0.9543 0.8129 0.068 Uiso 1 1 calc R . .
C3S C 0.8718(3) 1.03490(19) 0.6457(3) 0.0554(7) Uani 1 1 d . . .
H3SA H 0.9462 1.0634 0.7091 0.066 Uiso 1 1 calc R . .
H3SB H 0.8139 1.0748 0.6520 0.066 Uiso 1 1 calc R . .
C4S C 0.8768(4) 1.0451(3) 0.5444(3) 0.1042(14) Uani 1 1 d . . .
H4SA H 0.8048 1.0140 0.4809 0.156 Uiso 1 1 calc GR . .
H4SB H 0.9392 1.0115 0.5410 0.156 Uiso 1 1 calc GR . .
H4SC H 0.8899 1.1168 0.5424 0.156 Uiso 1 1 calc GR . .
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'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 '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
N1 Fe1 N1 180.00(8) 2_667 .
N1 Fe1 O1T 93.07(5) 2_667 2_667
N1 Fe1 O1T 93.07(5) . .
N1 Fe1 O1T 86.93(5) . 2_667
N1 Fe1 O1T 86.93(5) 2_667 .
N1A Fe1 N1 86.87(6) 2_667 .
N1A Fe1 N1 93.13(6) . .
N1A Fe1 N1 93.13(6) 2_667 2_667
N1A Fe1 N1 86.87(6) . 2_667
N1A Fe1 N1A 180.00(9) . 2_667
N1A Fe1 O1T 84.76(6) . 2_667
N1A Fe1 O1T 84.76(6) 2_667 .
N1A Fe1 O1T 95.24(6) . .
N1A Fe1 O1T 95.24(6) 2_667 2_667
O1T Fe1 O1T 180.0 2_667 .
C1 N1 Fe1 125.92(12) . .
C1 N1 C2 105.15(15) . .
C2 N1 Fe1 128.82(12) . .
C1 N2 C3 106.06(15) . .
C1 N2 C4 125.24(15) . .
C3 N2 C4 128.02(15) . .
N1 C1 N2 112.12(16) . .
N1 C1 H1 123.9 . .
N2 C1 H1 123.9 . .
N1 C2 H2 125.0 . .
C3 C2 N1 109.97(17) . .
C3 C2 H2 125.0 . .
N2 C3 H3 126.7 . .
C2 C3 N2 106.70(16) . .
C2 C3 H3 126.7 . .
N2 C4 C5 106.93(14) . .
N2 C4 C11 108.20(14) . .
N2 C4 C17 109.14(15) . .
C5 C4 C11 112.26(15) . .
C5 C4 C17 111.09(15) . .
C17 C4 C11 109.11(15) . .
C6 C5 C4 122.33(18) . .
C6 C5 C10 117.75(19) . .
C10 C5 C4 119.92(17) . .
C5 C6 H6 119.8 . .
C7 C6 C5 120.3(2) . .
C7 C6 H6 119.8 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.5(2) . .
C9 C8 H8 120.3 . .
C8 C9 H9 119.9 . .
C8 C9 C10 120.1(2) . .
C10 C9 H9 119.9 . .
C5 C10 H10 119.3 . .
C9 C10 C5 121.4(2) . .
C9 C10 H10 119.3 . .
C12 C11 C4 123.21(17) . .
C12 C11 C16 117.51(18) . .
C16 C11 C4 119.27(17) . .
C11 C12 H12 119.5 . .
C13 C12 C11 120.9(2) . .
C13 C12 H12 119.5 . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.6(2) . .
C14 C13 H13 119.7 . .
C13 C14 H14 120.4 . .
C13 C14 C15 119.24(19) . .
C15 C14 H14 120.4 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.3(2) . .
C16 C15 H15 119.9 . .
C11 C16 H16 119.3 . .
C15 C16 C11 121.4(2) . .
C15 C16 H16 119.3 . .
C18 C17 C4 119.02(18) . .
C22 C17 C4 122.60(17) . .
C22 C17 C18 118.35(19) . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.3(2) . .
C19 C18 H18 119.4 . .
C18 C19 H19 120.0 . .
C18 C19 C20 120.0(2) . .
C20 C19 H19 120.0 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.4(2) . .
C21 C20 H20 120.3 . .
C20 C21 H21 119.5 . .
C20 C21 C22 121.0(2) . .
C22 C21 H21 119.5 . .
C17 C22 C21 120.0(2) . .
C17 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C1A N1A Fe1 121.76(13) . .
C1A N1A C2A 105.30(15) . .
C2A N1A Fe1 132.42(12) . .
C1A N2A C3A 106.12(15) . .
C1A N2A C4A 127.81(15) . .
C3A N2A C4A 126.02(15) . .
N1A C1A N2A 112.17(16) . .
N1A C1A H1A 123.9 . .
N2A C1A H1A 123.9 . .
N1A C2A H2A 125.1 . .
C3A C2A N1A 109.88(17) . .
C3A C2A H2A 125.1 . .
N2A C3A H3A 126.7 . .
C2A C3A N2A 106.53(17) . .
C2A C3A H3A 126.7 . .
N2A C4A C5A 106.37(15) . .
N2A C4A C11A 109.76(14) . .
N2A C4A C17A 107.30(14) . .
C5A C4A C17A 112.07(15) . .
C11A C4A C5A 112.55(15) . .
C11A C4A C17A 108.64(15) . .
C6A C5A C4A 119.08(17) . .
C10A C5A C4A 122.95(17) . .
C10A C5A C6A 117.95(18) . .
C5A C6A H6A 119.4 . .
C7A C6A C5A 121.23(19) . .
C7A C6A H6A 119.4 . .
C6A C7A H7A 119.8 . .
C6A C7A C8A 120.4(2) . .
C8A C7A H7A 119.8 . .
C7A C8A H8A 120.4 . .
C9A C8A C7A 119.13(19) . .
C9A C8A H8A 120.4 . .
C8A C9A H9A 119.7 . .
C8A C9A C10A 120.68(19) . .
C10A C9A H9A 119.7 . .
C5A C10A C9A 120.51(19) . .
C5A C10A H10A 119.7 . .
C9A C10A H10A 119.7 . .
C12A C11A C4A 123.21(18) . .
C12A C11A C16A 118.32(19) . .
C16A C11A C4A 118.45(17) . .
C11A C12A H12A 119.8 . .
C11A C12A C13A 120.5(2) . .
C13A C12A H12A 119.8 . .
C12A C13A H13A 119.9 . .
C14A C13A C12A 120.3(2) . .
C14A C13A H13A 119.9 . .
C13A C14A H14A 120.0 . .
C13A C14A C15A 120.0(2) . .
C15A C14A H14A 120.0 . .
C14A C15A H15A 120.2 . .
C14A C15A C16A 119.7(2) . .
C16A C15A H15A 120.2 . .
C11A C16A H16A 119.4 . .
C15A C16A C11A 121.3(2) . .
C15A C16A H16A 119.4 . .
C18A C17A C4A 118.78(17) . .
C22A C17A C4A 123.32(18) . .
C22A C17A C18A 117.89(18) . .
C17A C18A H18A 119.5 . .
C19A C18A C17A 121.1(2) . .
C19A C18A H18A 119.5 . .
C18A C19A H19A 120.0 . .
C20A C19A C18A 119.9(2) . .
C20A C19A H19A 120.0 . .
C19A C20A H20A 120.0 . .
C19A C20A C21A 120.0(2) . .
C21A C20A H20A 120.0 . .
C20A C21A H21A 119.9 . .
C20A C21A C22A 120.2(2) . .
C22A C21A H21A 119.9 . .
C17A C22A H22A 119.5 . .
C21A C22A C17A 120.9(2) . .
C21A C22A H22A 119.5 . .
O1T S1T C1T 101.31(9) . .
O2T S1T O1T 114.11(9) . .
O2T S1T C1T 104.07(9) . .
O3T S1T O1T 113.88(9) . .
O3T S1T O2T 116.88(9) . .
O3T S1T C1T 104.09(9) . .
S1T O1T Fe1 136.70(8) . .
F1T C1T S1T 111.09(14) . .
F2T C1T S1T 111.02(14) . .
F2T C1T F1T 107.67(16) . .
F2T C1T F3T 107.87(16) . .
F3T C1T S1T 111.19(13) . .
F3T C1T F1T 107.85(17) . .
C2S O1S C3S 115.3(2) . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
O1S C2S C1S 112.6(2) . .
O1S C2S H2SA 109.1 . .
O1S C2S H2SB 109.1 . .
C1S C2S H2SA 109.1 . .
C1S C2S H2SB 109.1 . .
H2SA C2S H2SB 107.8 . .
O1S C3S H3SA 108.9 . .
O1S C3S H3SB 108.9 . .
O1S C3S C4S 113.4(3) . .
H3SA C3S H3SB 107.7 . .
C4S C3S H3SA 108.9 . .
C4S C3S H3SB 108.9 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.1823(15) .
Fe1 N1 2.1823(15) 2_667
Fe1 N1A 2.1807(15) .
Fe1 N1A 2.1808(15) 2_667
Fe1 O1T 2.1843(13) 2_667
Fe1 O1T 2.1843(13) .
N1 C1 1.318(2) .
N1 C2 1.374(2) .
N2 C1 1.355(2) .
N2 C3 1.375(2) .
N2 C4 1.503(2) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C2 C3 1.353(3) .
C3 H3 0.9500 .
C4 C5 1.539(3) .
C4 C11 1.547(2) .
C4 C17 1.542(3) .
C5 C6 1.391(3) .
C5 C10 1.395(3) .
C6 H6 0.9500 .
C6 C7 1.386(3) .
C7 H7 0.9500 .
C7 C8 1.374(3) .
C8 H8 0.9500 .
C8 C9 1.372(3) .
C9 H9 0.9500 .
C9 C10 1.381(3) .
C10 H10 0.9500 .
C11 C12 1.390(3) .
C11 C16 1.398(3) .
C12 H12 0.9500 .
C12 C13 1.390(3) .
C13 H13 0.9500 .
C13 C14 1.379(3) .
C14 H14 0.9500 .
C14 C15 1.380(3) .
C15 H15 0.9500 .
C15 C16 1.382(3) .
C16 H16 0.9500 .
C17 C18 1.397(3) .
C17 C22 1.385(3) .
C18 H18 0.9500 .
C18 C19 1.376(3) .
C19 H19 0.9500 .
C19 C20 1.383(3) .
C20 H20 0.9500 .
C20 C21 1.374(3) .
C21 H21 0.9500 .
C21 C22 1.393(3) .
C22 H22 0.9500 .
N1A C1A 1.320(2) .
N1A C2A 1.376(2) .
N2A C1A 1.348(2) .
N2A C3A 1.384(2) .
N2A C4A 1.502(2) .
C1A H1A 0.9500 .
C2A H2A 0.9500 .
C2A C3A 1.352(3) .
C3A H3A 0.9500 .
C4A C5A 1.543(3) .
C4A C11A 1.541(3) .
C4A C17A 1.549(3) .
C5A C6A 1.395(3) .
C5A C10A 1.388(3) .
C6A H6A 0.9500 .
C6A C7A 1.377(3) .
C7A H7A 0.9500 .
C7A C8A 1.380(3) .
C8A H8A 0.9500 .
C8A C9A 1.379(3) .
C9A H9A 0.9500 .
C9A C10A 1.391(3) .
C10A H10A 0.9500 .
C11A C12A 1.383(3) .
C11A C16A 1.390(3) .
C12A H12A 0.9500 .
C12A C13A 1.392(3) .
C13A H13A 0.9500 .
C13A C14A 1.372(4) .
C14A H14A 0.9500 .
C14A C15A 1.379(3) .
C15A H15A 0.9500 .
C15A C16A 1.380(3) .
C16A H16A 0.9500 .
C17A C18A 1.391(3) .
C17A C22A 1.387(3) .
C18A H18A 0.9500 .
C18A C19A 1.387(3) .
C19A H19A 0.9500 .
C19A C20A 1.372(3) .
C20A H20A 0.9500 .
C20A C21A 1.374(3) .
C21A H21A 0.9500 .
C21A C22A 1.385(3) .
C22A H22A 0.9500 .
S1T O1T 1.4524(14) .
S1T O2T 1.4288(14) .
S1T O3T 1.4284(15) .
S1T C1T 1.821(2) .
F1T C1T 1.332(2) .
F2T C1T 1.330(2) .
F3T C1T 1.332(2) .
O1S C2S 1.388(3) .
O1S C3S 1.388(3) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.471(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.444(4) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
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
Fe1 N1 C1 N2 -177.03(12)
Fe1 N1 C2 C3 176.77(13)
Fe1 N1A C1A N2A -172.88(12)
Fe1 N1A C2A C3A 171.75(14)
N1 C2 C3 N2 -0.2(2)
N2 C4 C5 C6 -130.97(18)
N2 C4 C5 C10 49.3(2)
N2 C4 C11 C12 -104.2(2)
N2 C4 C11 C16 76.8(2)
N2 C4 C17 C18 -163.55(17)
N2 C4 C17 C22 18.5(2)
C1 N1 C2 C3 0.5(2)
C1 N2 C3 C2 -0.1(2)
C1 N2 C4 C5 35.0(2)
C1 N2 C4 C11 156.16(17)
C1 N2 C4 C17 -85.2(2)
C2 N1 C1 N2 -0.6(2)
C3 N2 C1 N1 0.5(2)
C3 N2 C4 C5 -155.72(18)
C3 N2 C4 C11 -34.6(2)
C3 N2 C4 C17 84.0(2)
C4 N2 C1 N1 171.71(16)
C4 N2 C3 C2 -171.02(17)
C4 C5 C6 C7 -178.88(18)
C4 C5 C10 C9 179.14(18)
C4 C11 C12 C13 179.90(18)
C4 C11 C16 C15 -179.46(18)
C4 C17 C18 C19 -177.49(19)
C4 C17 C22 C21 177.85(19)
C5 C4 C11 C12 13.6(2)
C5 C4 C11 C16 -165.46(17)
C5 C4 C17 C18 78.8(2)
C5 C4 C17 C22 -99.2(2)
C5 C6 C7 C8 -0.5(3)
C6 C5 C10 C9 -0.6(3)
C6 C7 C8 C9 -0.2(3)
C7 C8 C9 C10 0.4(3)
C8 C9 C10 C5 0.0(3)
C10 C5 C6 C7 0.9(3)
C11 C4 C5 C6 110.5(2)
C11 C4 C5 C10 -69.2(2)
C11 C4 C17 C18 -45.5(2)
C11 C4 C17 C22 136.53(19)
C11 C12 C13 C14 0.1(3)
C12 C11 C16 C15 1.4(3)
C12 C13 C14 C15 0.5(3)
C13 C14 C15 C16 -0.2(3)
C14 C15 C16 C11 -0.8(3)
C16 C11 C12 C13 -1.0(3)
C17 C4 C5 C6 -12.0(2)
C17 C4 C5 C10 168.28(16)
C17 C4 C11 C12 137.20(19)
C17 C4 C11 C16 -41.9(2)
C17 C18 C19 C20 -0.8(3)
C18 C17 C22 C21 -0.1(3)
C18 C19 C20 C21 0.5(4)
C19 C20 C21 C22 -0.1(4)
C20 C21 C22 C17 -0.1(3)
C22 C17 C18 C19 0.6(3)
N1A C2A C3A N2A -0.1(2)
N2A C4A C5A C6A -43.6(2)
N2A C4A C5A C10A 138.13(17)
N2A C4A C11A C12A -10.7(3)
N2A C4A C11A C16A 167.64(17)
N2A C4A C17A C18A -78.0(2)
N2A C4A C17A C22A 100.6(2)
C1A N1A C2A C3A 0.2(2)
C1A N2A C3A C2A 0.0(2)
C1A N2A C4A C5A 138.07(18)
C1A N2A C4A C11A -99.9(2)
C1A N2A C4A C17A 18.0(2)
C2A N1A C1A N2A -0.2(2)
C3A N2A C1A N1A 0.1(2)
C3A N2A C4A C5A -45.0(2)
C3A N2A C4A C11A 77.1(2)
C3A N2A C4A C17A -165.07(17)
C4A N2A C1A N1A 177.58(16)
C4A N2A C3A C2A -177.52(17)
C4A C5A C6A C7A -175.84(18)
C4A C5A C10A C9A 176.04(17)
C4A C11A C12A C13A 179.5(2)
C4A C11A C16A C15A -179.49(19)
C4A C17A C18A C19A 176.89(18)
C4A C17A C22A C21A -177.54(19)
C5A C4A C11A C12A 107.6(2)
C5A C4A C11A C16A -74.1(2)
C5A C4A C17A C18A 165.55(17)
C5A C4A C17A C22A -15.8(3)
C5A C6A C7A C8A -0.8(3)
C6A C5A C10A C9A -2.2(3)
C6A C7A C8A C9A -1.1(3)
C7A C8A C9A C10A 1.4(3)
C8A C9A C10A C5A 0.3(3)
C10A C5A C6A C7A 2.5(3)
C11A C4A C5A C6A -163.85(17)
C11A C4A C5A C10A 17.9(2)
C11A C4A C17A C18A 40.6(2)
C11A C4A C17A C22A -140.75(19)
C11A C12A C13A C14A -0.6(4)
C12A C11A C16A C15A -1.1(3)
C12A C13A C14A C15A -0.1(4)
C13A C14A C15A C16A 0.2(4)
C14A C15A C16A C11A 0.4(3)
C16A C11A C12A C13A 1.2(3)
C17A C4A C5A C6A 73.4(2)
C17A C4A C5A C10A -104.9(2)
C17A C4A C11A C12A -127.7(2)
C17A C4A C11A C16A 50.6(2)
C17A C18A C19A C20A 1.3(3)
C18A C17A C22A C21A 1.2(3)
C18A C19A C20A C21A 0.1(4)
C19A C20A C21A C22A -0.8(4)
C20A C21A C22A C17A 0.2(4)
C22A C17A C18A C19A -1.9(3)
O1T S1T C1T F1T 65.28(15)
O1T S1T C1T F2T -174.94(13)
O1T S1T C1T F3T -54.84(15)
O2T S1T O1T Fe1 40.17(15)
O2T S1T C1T F1T -176.06(13)
O2T S1T C1T F2T -56.28(15)
O2T S1T C1T F3T 63.82(15)
O3T S1T O1T Fe1 -97.55(13)
O3T S1T C1T F1T -53.14(16)
O3T S1T C1T F2T 66.64(16)
O3T S1T C1T F3T -173.26(14)
C1T S1T O1T Fe1 151.34(12)
C2S O1S C3S C4S 179.9(3)
C3S O1S C2S C1S -175.9(3)
