#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308102.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_4308102
loop_
_publ_author_name
'Sonia Taktak'
'Wanhua Ye'
'Aida M. Herrera'
'Elena V. Rybak-Akimova'
_publ_contact_author_address
'Department of Chemistry, Tufts University, Medford, Massachusetts 02155, USA'
_publ_contact_author_email       elena.rybak-akimova@tufts.edu
_publ_contact_author_name        'Elena V. Rybak-Akimova'
_publ_section_title
;
Synthesis and Catalytic Properties in Olefin Epoxidation of Novel Iron(II)
Complexes with Pyridine-Containing Macrocycles Bearing an Aminopropyl
Pendant Arm
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2929
_journal_page_last               2942
_journal_paper_doi               10.1021/ic070094e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C18 H33 Fe N5, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H33 F6 Fe N5 O6 S2'
_chemical_formula_weight         673.48
_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                93.991(3)
_cell_angle_beta                 96.393(3)
_cell_angle_gamma                115.802(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7638(13)
_cell_length_b                   8.9187(13)
_cell_length_c                   19.950(3)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.61
_cell_volume                     1382.9(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.916
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9830
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0489
_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)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                4151
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070094esi20070118_070321_2.cif
_cod_data_source_block           fedaud_tf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4308102
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 0.63387(6) 0.69073(5) 0.23449(2) 0.02537(14) Uani 1 1 d . . .
N1 N 0.7177(3) 0.7348(3) 0.33975(13) 0.0296(6) Uani 1 1 d . A .
N2 N 0.4180(4) 0.5199(5) 0.27941(16) 0.0282(11) Uani 0.868(12) 1 d P A 1
N3 N 0.5648(3) 0.5234(3) 0.14315(13) 0.0260(5) Uani 1 1 d . A .
N4 N 0.9026(3) 0.7394(3) 0.24501(13) 0.0280(6) Uani 1 1 d . A .
H4 H 0.9508 0.7894 0.2083 0.034 Uiso 1 1 d R . .
N5 N 0.5903(3) 0.8720(3) 0.18880(13) 0.0308(6) Uani 1 1 d . A .
H5A H 0.4739 0.8348 0.1772 0.037 Uiso 1 1 calc R . .
H5B H 0.6320 0.9679 0.2196 0.037 Uiso 1 1 calc R . .
H2 H 0.4293 0.4208 0.2886 0.037 Uiso 1 1 d R . .
N2A N 0.391(2) 0.603(3) 0.2742(10) 0.023(7) Uani 0.132(12) 1 d P A 2
C1 C 0.6000(4) 0.6825(4) 0.38146(17) 0.0335(7) Uani 1 1 d . . .
C2 C 0.4175(5) 0.6053(4) 0.34505(18) 0.0392(8) Uani 1 1 d . A .
H2A H 0.3937 0.7018 0.3345 0.047 Uiso 1 1 d R . .
C3 C 0.2549(4) 0.4520(4) 0.23012(17) 0.0324(7) Uani 1 1 d . . .
H3A H 0.2375 0.5453 0.2124 0.039 Uiso 1 1 calc R A 1
H3B H 0.1563 0.3862 0.2529 0.039 Uiso 1 1 calc R A 1
C4 C 0.2675(4) 0.3412(4) 0.17261(17) 0.0342(7) Uani 1 1 d . A .
H4A H 0.1500 0.2665 0.1487 0.041 Uiso 1 1 calc R . .
H4B H 0.3155 0.2689 0.1923 0.041 Uiso 1 1 calc R . .
C5 C 0.3752(4) 0.4310(4) 0.12062(17) 0.0315(7) Uani 1 1 d . . .
H5C H 0.3531 0.3471 0.0810 0.038 Uiso 1 1 calc R A .
H5D H 0.3349 0.5122 0.1047 0.038 Uiso 1 1 calc R . .
C6 C 0.6326(4) 0.3970(4) 0.15314(17) 0.0316(7) Uani 1 1 d . . .
H6A H 0.6009 0.3217 0.1098 0.038 Uiso 1 1 calc R A .
H6B H 0.5733 0.3274 0.1874 0.038 Uiso 1 1 calc R . .
C7 C 0.8242(4) 0.4654(4) 0.17556(17) 0.0318(7) Uani 1 1 d . A .
H7A H 0.8521 0.3691 0.1756 0.038 Uiso 1 1 calc R . .
H7B H 0.8834 0.5338 0.1410 0.038 Uiso 1 1 calc R . .
C8 C 0.8982(4) 0.5712(4) 0.24445(17) 0.0336(7) Uani 1 1 d . . .
H8A H 0.8284 0.5116 0.2786 0.040 Uiso 1 1 calc R A .
H8B H 1.0163 0.5851 0.2579 0.040 Uiso 1 1 calc R . .
C9 C 0.9986(4) 0.8496(4) 0.30945(17) 0.0331(7) Uani 1 1 d . . .
H9 H 1.1045 0.8356 0.3232 0.040 Uiso 1 1 calc R A .
C10 C 0.8855(4) 0.7985(4) 0.36336(16) 0.0311(7) Uani 1 1 d . A .
C11 C 0.9443(5) 0.8174(4) 0.43213(18) 0.0417(9) Uani 1 1 d . . .
H11 H 1.0636 0.8633 0.4488 0.050 Uiso 1 1 calc R A .
C12 C 0.8265(5) 0.7684(4) 0.47549(18) 0.0465(9) Uani 1 1 d . A .
H12 H 0.8643 0.7805 0.5229 0.056 Uiso 1 1 calc R . .
C13 C 0.6517(5) 0.7011(4) 0.45112(18) 0.0457(9) Uani 1 1 d . A .
H13 H 0.5699 0.6687 0.4814 0.055 Uiso 1 1 calc R . .
C14 C 0.6456(4) 0.6208(4) 0.08812(16) 0.0295(7) Uani 1 1 d . . .
H14A H 0.6122 0.5414 0.0458 0.035 Uiso 1 1 calc R A .
H14B H 0.7717 0.6683 0.1007 0.035 Uiso 1 1 calc R . .
C15 C 0.6015(4) 0.7639(4) 0.07249(16) 0.0338(7) Uani 1 1 d . A .
H15A H 0.6447 0.8032 0.0301 0.041 Uiso 1 1 calc R . .
H15B H 0.4750 0.7184 0.0636 0.041 Uiso 1 1 calc R . .
C16 C 0.6717(4) 0.9138(4) 0.12705(17) 0.0341(8) Uani 1 1 d . . .
H16A H 0.7972 0.9546 0.1393 0.041 Uiso 1 1 calc R A .
H16B H 0.6518 1.0054 0.1090 0.041 Uiso 1 1 calc R . .
C17 C 0.2862(6) 0.5073(6) 0.3868(2) 0.0619(12) Uani 1 1 d . . .
H17A H 0.1714 0.4663 0.3603 0.093 Uiso 1 1 calc R A .
H17B H 0.2963 0.5795 0.4280 0.093 Uiso 1 1 calc R . .
H17C H 0.3048 0.4116 0.3994 0.093 Uiso 1 1 calc R . .
C18 C 1.0489(5) 1.0323(4) 0.29960(18) 0.0426(9) Uani 1 1 d . A .
H18A H 1.1188 1.0623 0.2631 0.064 Uiso 1 1 calc R . .
H18B H 1.1151 1.1053 0.3420 0.064 Uiso 1 1 calc R . .
H18C H 0.9450 1.0466 0.2874 0.064 Uiso 1 1 calc R . .
C19 C 0.7133(7) 0.2047(6) 0.4160(2) 0.0645(13) Uani 0.889(6) 1 d PD B 1
C20 C 0.1019(4) 0.7809(4) 0.01337(18) 0.0360(8) Uani 1 1 d . . .
C19A C 0.7133(7) 0.2047(6) 0.4160(2) 0.0645(13) Uani 0.111(6) 1 d PD B 2
F1 F 0.8314(6) 0.3600(5) 0.4270(3) 0.0997(16) Uani 0.889(6) 1 d PD B 1
F2 F 0.6250(8) 0.1812(8) 0.4660(2) 0.1211(19) Uani 0.889(6) 1 d PD B 1
F3 F 0.7905(7) 0.1060(6) 0.4200(2) 0.0876(15) Uani 0.889(6) 1 d PD B 1
F4 F 0.2083(3) 0.7402(3) -0.01747(11) 0.0526(6) Uani 1 1 d . . .
F5 F -0.0450(3) 0.6433(2) 0.00858(11) 0.0472(5) Uani 1 1 d . . .
F6 F 0.0694(3) 0.8875(3) -0.02240(11) 0.0576(6) Uani 1 1 d . . .
F1A F 0.733(7) 0.340(3) 0.4504(19) 0.123(17) Uani 0.111(6) 1 d PD B 2
F2A F 0.846(4) 0.225(6) 0.384(2) 0.20(3) Uani 0.111(6) 1 d PD B 2
F3A F 0.671(5) 0.074(4) 0.449(2) 0.15(2) Uani 0.111(6) 1 d PD B 2
O1 O 0.6995(5) 0.1818(4) 0.28864(16) 0.0671(12) Uani 0.889(6) 1 d PD B 1
O2 O 0.5184(5) 0.2799(4) 0.3371(2) 0.0966(13) Uani 0.889(6) 1 d PD B 1
O3 O 0.4581(4) -0.0134(4) 0.3302(2) 0.0830(11) Uani 0.889(6) 1 d PD B 1
O4 O 0.2186(3) 0.7418(3) 0.13070(12) 0.0396(6) Uani 1 1 d . . .
O5 O 0.0605(3) 0.9054(3) 0.12604(12) 0.0357(5) Uani 1 1 d . . .
O6 O 0.3469(3) 1.0188(3) 0.09576(14) 0.0452(6) Uani 1 1 d . . .
O1A O 0.472(6) 0.136(3) 0.4259(15) 0.22(4) Uani 0.111(6) 1 d PD B 2
O2A O 0.5184(5) 0.2799(4) 0.3371(2) 0.0966(13) Uani 0.111(6) 1 d PD B 2
O3A O 0.4581(4) -0.0134(4) 0.3302(2) 0.0830(11) Uani 0.111(6) 1 d PD B 2
S1 S 0.5794(3) 0.15638(19) 0.33351(12) 0.0456(5) Uani 0.889(6) 1 d PD B 1
S2 S 0.19300(10) 0.87344(9) 0.10099(4) 0.0301(2) Uani 1 1 d . . .
S1A S 0.536(2) 0.1545(14) 0.3581(7) 0.043(3) Uani 0.111(6) 1 d PD 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
_geom_angle_publ_flag
N5 Fe1 N1 118.43(10) . . ?
N5 Fe1 N3 94.87(10) . . ?
N1 Fe1 N3 146.70(9) . . ?
N5 Fe1 N2 114.00(13) . . ?
N1 Fe1 N2 73.86(11) . . ?
N3 Fe1 N2 93.32(11) . . ?
N5 Fe1 N4 112.47(10) . . ?
N1 Fe1 N4 75.29(10) . . ?
N3 Fe1 N4 93.00(9) . . ?
N2 Fe1 N4 132.29(12) . . ?
N5 Fe1 N2A 91.6(7) . . ?
N1 Fe1 N2A 78.3(5) . . ?
N3 Fe1 N2A 102.0(6) . . ?
N2 Fe1 N2A 23.2(6) . . ?
N4 Fe1 N2A 150.5(6) . . ?
C10 N1 C1 121.4(3) . . ?
C10 N1 Fe1 119.5(2) . . ?
C1 N1 Fe1 118.7(2) . . ?
C2 N2 C3 115.8(3) . . ?
C2 N2 Fe1 108.4(2) . . ?
C3 N2 Fe1 111.0(2) . . ?
C2 N2 H2 106.9 . . ?
C3 N2 H2 103.0 . . ?
Fe1 N2 H2 111.5 . . ?
C5 N3 C14 108.8(2) . . ?
C5 N3 C6 108.4(2) . . ?
C14 N3 C6 108.1(2) . . ?
C5 N3 Fe1 113.01(19) . . ?
C14 N3 Fe1 108.96(18) . . ?
C6 N3 Fe1 109.45(18) . . ?
C9 N4 C8 111.7(2) . . ?
C9 N4 Fe1 109.97(19) . . ?
C8 N4 Fe1 104.78(18) . . ?
C9 N4 H4 110.2 . . ?
C8 N4 H4 110.0 . . ?
Fe1 N4 H4 110.1 . . ?
C16 N5 Fe1 113.01(18) . . ?
C16 N5 H5A 109.0 . . ?
Fe1 N5 H5A 109.0 . . ?
C16 N5 H5B 109.0 . . ?
Fe1 N5 H5B 109.0 . . ?
H5A N5 H5B 107.8 . . ?
C2 N2A C3 120.5(12) . . ?
C2 N2A Fe1 110.8(11) . . ?
C3 N2A Fe1 110.9(12) . . ?
C3 N2A H2A 133.9 . . ?
Fe1 N2A H2A 115.1 . . ?
N1 C1 C13 120.0(3) . . ?
N1 C1 C2 113.7(3) . . ?
C13 C1 C2 126.3(3) . . ?
N2A C2 C17 126.0(8) . . ?
N2 C2 C17 117.5(3) . . ?
N2A C2 C1 118.0(8) . . ?
N2 C2 C1 105.9(3) . . ?
C17 C2 C1 114.6(3) . . ?
N2A C2 H2A 70.9 . . ?
N2 C2 H2A 106.4 . . ?
C17 C2 H2A 105.8 . . ?
C1 C2 H2A 105.8 . . ?
N2A C3 C4 130.4(9) . . ?
N2 C3 C4 108.1(3) . . ?
N2A C3 H3A 77.0 . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2A C3 H3B 113.6 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 C5 115.9(3) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 117.0(3) . . ?
N3 C5 H5C 108.1 . . ?
C4 C5 H5C 108.1 . . ?
N3 C5 H5D 108.1 . . ?
C4 C5 H5D 108.1 . . ?
H5C C5 H5D 107.3 . . ?
N3 C6 C7 116.8(2) . . ?
N3 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
N3 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 117.0(3) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
N4 C8 C7 112.7(2) . . ?
N4 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C10 108.3(3) . . ?
N4 C9 C18 109.6(3) . . ?
C10 C9 C18 110.5(3) . . ?
N4 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C18 C9 H9 109.5 . . ?
N1 C10 C11 121.0(3) . . ?
N1 C10 C9 114.2(3) . . ?
C11 C10 C9 124.7(3) . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C1 C13 C12 118.3(3) . . ?
C1 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N3 C14 C15 116.7(3) . . ?
N3 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
N3 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 116.0(3) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N5 C16 C15 111.9(3) . . ?
N5 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N5 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 C19 F2 107.1(5) . . ?
F1 C19 F3 108.0(5) . . ?
F2 C19 F3 106.8(4) . . ?
F1 C19 S1 112.1(4) . . ?
F2 C19 S1 112.4(4) . . ?
F3 C19 S1 110.3(3) . . ?
F5 C20 F4 107.7(3) . . ?
F5 C20 F6 106.8(3) . . ?
F4 C20 F6 107.2(3) . . ?
F5 C20 S2 112.1(2) . . ?
F4 C20 S2 111.5(2) . . ?
F6 C20 S2 111.2(2) . . ?
O1 S1 O3 113.6(3) . . ?
O1 S1 O2 114.3(2) . . ?
O3 S1 O2 117.6(3) . . ?
O1 S1 C19 101.9(2) . . ?
O3 S1 C19 104.8(2) . . ?
O2 S1 C19 102.0(2) . . ?
O6 S2 O4 114.93(15) . . ?
O6 S2 O5 115.68(14) . . ?
O4 S2 O5 113.48(14) . . ?
O6 S2 C20 103.95(16) . . ?
O4 S2 C20 102.98(14) . . ?
O5 S2 C20 103.66(15) . . ?
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 N5 2.063(2) . ?
Fe1 N1 2.096(3) . ?
Fe1 N3 2.122(3) . ?
Fe1 N2 2.182(3) . ?
Fe1 N4 2.183(3) . ?
Fe1 N2A 2.190(18) . ?
N1 C10 1.338(4) . ?
N1 C1 1.341(4) . ?
N2 C2 1.470(5) . ?
N2 C3 1.492(4) . ?
N2 H2 0.9595 . ?
N3 C5 1.494(4) . ?
N3 C14 1.494(4) . ?
N3 C6 1.500(3) . ?
N4 C9 1.480(4) . ?
N4 C8 1.483(4) . ?
N4 H4 0.9300 . ?
N5 C16 1.481(4) . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N2A C2 1.405(19) . ?
N2A C3 1.49(2) . ?
C1 C13 1.388(5) . ?
C1 C2 1.508(5) . ?
C2 C17 1.490(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.507(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.513(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(5) . ?
C9 C18 1.526(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.382(5) . ?
C11 C12 1.365(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.528(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F1 1.303(6) . ?
C19 F2 1.304(6) . ?
C19 F3 1.325(5) . ?
C19 S1 1.816(5) . ?
C20 F5 1.324(4) . ?
C20 F4 1.331(4) . ?
C20 F6 1.333(3) . ?
C20 S2 1.814(4) . ?
O1 S1 1.411(4) . ?
O2 S1 1.420(3) . ?
O3 S1 1.413(3) . ?
O4 S2 1.441(2) . ?
O5 S2 1.442(2) . ?
O6 S2 1.428(2) . ?
O1A S1A 1.51(2) . ?
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
N5 Fe1 N1 C10 -95.8(2) . . . . ?
N3 Fe1 N1 C10 84.6(3) . . . . ?
N2 Fe1 N1 C10 155.3(2) . . . . ?
N4 Fe1 N1 C10 12.1(2) . . . . ?
N2A Fe1 N1 C10 178.8(7) . . . . ?
N5 Fe1 N1 C1 90.8(2) . . . . ?
N3 Fe1 N1 C1 -88.8(3) . . . . ?
N2 Fe1 N1 C1 -18.1(2) . . . . ?
N4 Fe1 N1 C1 -161.3(2) . . . . ?
N2A Fe1 N1 C1 5.4(7) . . . . ?
N5 Fe1 N2 C2 -78.7(3) . . . . ?
N1 Fe1 N2 C2 35.7(2) . . . . ?
N3 Fe1 N2 C2 -175.5(2) . . . . ?
N4 Fe1 N2 C2 87.4(3) . . . . ?
N2A Fe1 N2 C2 -62.3(13) . . . . ?
N5 Fe1 N2 C3 49.6(3) . . . . ?
N1 Fe1 N2 C3 164.0(3) . . . . ?
N3 Fe1 N2 C3 -47.2(3) . . . . ?
N4 Fe1 N2 C3 -144.3(2) . . . . ?
N2A Fe1 N2 C3 66.0(13) . . . . ?
N5 Fe1 N3 C5 -76.56(19) . . . . ?
N1 Fe1 N3 C5 103.1(2) . . . . ?
N2 Fe1 N3 C5 37.9(2) . . . . ?
N4 Fe1 N3 C5 170.58(18) . . . . ?
N2A Fe1 N3 C5 16.1(7) . . . . ?
N5 Fe1 N3 C14 44.5(2) . . . . ?
N1 Fe1 N3 C14 -135.8(2) . . . . ?
N2 Fe1 N3 C14 159.0(2) . . . . ?
N4 Fe1 N3 C14 -68.33(19) . . . . ?
N2A Fe1 N3 C14 137.2(7) . . . . ?
N5 Fe1 N3 C6 162.53(19) . . . . ?
N1 Fe1 N3 C6 -17.8(3) . . . . ?
N2 Fe1 N3 C6 -83.0(2) . . . . ?
N4 Fe1 N3 C6 49.67(19) . . . . ?
N2A Fe1 N3 C6 -104.8(7) . . . . ?
N5 Fe1 N4 C9 87.4(2) . . . . ?
N1 Fe1 N4 C9 -27.72(18) . . . . ?
N3 Fe1 N4 C9 -176.10(18) . . . . ?
N2 Fe1 N4 C9 -78.9(2) . . . . ?
N2A Fe1 N4 C9 -55.0(13) . . . . ?
N5 Fe1 N4 C8 -152.41(18) . . . . ?
N1 Fe1 N4 C8 92.50(19) . . . . ?
N3 Fe1 N4 C8 -55.88(19) . . . . ?
N2 Fe1 N4 C8 41.4(3) . . . . ?
N2A Fe1 N4 C8 65.2(13) . . . . ?
N1 Fe1 N5 C16 131.5(2) . . . . ?
N3 Fe1 N5 C16 -48.7(2) . . . . ?
N2 Fe1 N5 C16 -144.5(2) . . . . ?
N4 Fe1 N5 C16 46.6(2) . . . . ?
N2A Fe1 N5 C16 -150.9(6) . . . . ?
N5 Fe1 N2A C2 -124.9(14) . . . . ?
N1 Fe1 N2A C2 -6.2(12) . . . . ?
N3 Fe1 N2A C2 139.8(13) . . . . ?
N2 Fe1 N2A C2 70.0(15) . . . . ?
N4 Fe1 N2A C2 21(2) . . . . ?
N5 Fe1 N2A C3 98.5(12) . . . . ?
N1 Fe1 N2A C3 -142.8(14) . . . . ?
N3 Fe1 N2A C3 3.2(14) . . . . ?
N2 Fe1 N2A C3 -66.6(16) . . . . ?
N4 Fe1 N2A C3 -115.9(10) . . . . ?
C10 N1 C1 C13 3.0(4) . . . . ?
Fe1 N1 C1 C13 176.3(2) . . . . ?
C10 N1 C1 C2 -176.6(3) . . . . ?
Fe1 N1 C1 C2 -3.3(3) . . . . ?
C3 N2A C2 N2 60.7(17) . . . . ?
Fe1 N2A C2 N2 -71.1(14) . . . . ?
C3 N2A C2 C17 -27(3) . . . . ?
Fe1 N2A C2 C17 -159.1(5) . . . . ?
C3 N2A C2 C1 138.5(13) . . . . ?
Fe1 N2A C2 C1 6.7(17) . . . . ?
C3 N2 C2 N2A -56.2(12) . . . . ?
Fe1 N2 C2 N2A 69.4(13) . . . . ?
C3 N2 C2 C17 58.1(5) . . . . ?
Fe1 N2 C2 C17 -176.3(3) . . . . ?
C3 N2 C2 C1 -172.4(3) . . . . ?
Fe1 N2 C2 C1 -46.9(3) . . . . ?
N1 C1 C2 N2A -2.6(13) . . . . ?
C13 C1 C2 N2A 177.8(13) . . . . ?
N1 C1 C2 N2 33.7(4) . . . . ?
C13 C1 C2 N2 -145.9(3) . . . . ?
N1 C1 C2 C17 164.8(3) . . . . ?
C13 C1 C2 C17 -14.8(5) . . . . ?
C2 N2A C3 N2 -62.2(16) . . . . ?
Fe1 N2A C3 N2 69.5(14) . . . . ?
C2 N2A C3 C4 -120.7(14) . . . . ?
Fe1 N2A C3 C4 11.0(18) . . . . ?
C2 N2 C3 N2A 54.0(12) . . . . ?
Fe1 N2 C3 N2A -70.2(12) . . . . ?
C2 N2 C3 C4 -169.0(3) . . . . ?
Fe1 N2 C3 C4 66.8(3) . . . . ?
N2A C3 C4 C5 -46.8(12) . . . . ?
N2 C3 C4 C5 -77.3(3) . . . . ?
C14 N3 C5 C4 -172.9(3) . . . . ?
C6 N3 C5 C4 69.8(3) . . . . ?
Fe1 N3 C5 C4 -51.7(3) . . . . ?
C3 C4 C5 N3 70.1(4) . . . . ?
C5 N3 C6 C7 179.5(3) . . . . ?
C14 N3 C6 C7 61.7(3) . . . . ?
Fe1 N3 C6 C7 -56.9(3) . . . . ?
N3 C6 C7 C8 63.5(4) . . . . ?
C9 N4 C8 C7 -171.4(3) . . . . ?
Fe1 N4 C8 C7 69.5(3) . . . . ?
C6 C7 C8 N4 -72.1(3) . . . . ?
C8 N4 C9 C10 -77.4(3) . . . . ?
Fe1 N4 C9 C10 38.5(3) . . . . ?
C8 N4 C9 C18 162.0(3) . . . . ?
Fe1 N4 C9 C18 -82.1(3) . . . . ?
C1 N1 C10 C11 -1.9(4) . . . . ?
Fe1 N1 C10 C11 -175.1(2) . . . . ?
C1 N1 C10 C9 179.6(3) . . . . ?
Fe1 N1 C10 C9 6.4(3) . . . . ?
N4 C9 C10 N1 -30.1(3) . . . . ?
C18 C9 C10 N1 90.0(3) . . . . ?
N4 C9 C10 C11 151.6(3) . . . . ?
C18 C9 C10 C11 -88.4(4) . . . . ?
N1 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
N1 C1 C13 C12 -2.5(5) . . . . ?
C2 C1 C13 C12 177.1(3) . . . . ?
C11 C12 C13 C1 1.0(5) . . . . ?
C5 N3 C14 C15 65.8(3) . . . . ?
C6 N3 C14 C15 -176.7(3) . . . . ?
Fe1 N3 C14 C15 -57.8(3) . . . . ?
N3 C14 C15 C16 68.6(4) . . . . ?
Fe1 N5 C16 C15 62.0(3) . . . . ?
C14 C15 C16 N5 -67.9(4) . . . . ?
F1 C19 S1 O1 62.5(4) . . . . ?
F2 C19 S1 O1 -176.9(4) . . . . ?
F3 C19 S1 O1 -57.8(4) . . . . ?
F1 C19 S1 O3 -179.0(4) . . . . ?
F2 C19 S1 O3 -58.3(4) . . . . ?
F3 C19 S1 O3 60.7(5) . . . . ?
F1 C19 S1 O2 -55.9(5) . . . . ?
F2 C19 S1 O2 64.7(5) . . . . ?
F3 C19 S1 O2 -176.2(4) . . . . ?
F5 C20 S2 O6 -179.3(2) . . . . ?
F4 C20 S2 O6 59.8(2) . . . . ?
F6 C20 S2 O6 -59.8(3) . . . . ?
F5 C20 S2 O4 60.5(3) . . . . ?
F4 C20 S2 O4 -60.4(2) . . . . ?
F6 C20 S2 O4 -180.0(2) . . . . ?
F5 C20 S2 O5 -58.0(2) . . . . ?
F4 C20 S2 O5 -178.9(2) . . . . ?
F6 C20 S2 O5 61.5(3) . . . . ?
