#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314380.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_4314380
loop_
_publ_author_name
'Jane Kuzelka'
'Sumitra Mukhopadhyay'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling Features of the Non-Heme Diiron Cores in O2-Activating Enzymes
 through the Synthesis, Characterization, and Oxidation of
 1,8-Naphthyridine-Based Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6447
_journal_page_last               6457
_journal_paper_doi               10.1021/ic0345976
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C83 H79 Cl2 F3 Fe2 N4 O9 S'
_chemical_formula_weight         1548.16
_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                 114.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.150(3)
_cell_length_b                   20.181(3)
_cell_length_c                   19.832(3)
_cell_measurement_temperature    193(2)
_cell_volume                     7353.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22795
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.876147
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+28.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                6809
_reflns_number_total             8431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345976si20030603_013738_4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7353.4(18)
_cod_database_code               4314380
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 0.55278(2) 0.53090(2) 0.71802(2) 0.02201(13) Uani 1 1 d . . .
O1 O 0.60233(12) 0.53485(11) 0.83094(12) 0.0293(5) Uani 1 1 d . . .
O2 O 0.47103(12) 0.52477(11) 0.61099(12) 0.0298(5) Uani 1 1 d . . .
O3 O 0.53106(12) 0.63030(11) 0.71422(12) 0.0284(5) Uani 1 1 d . . .
N1 N 0.53851(14) 0.42260(13) 0.71972(15) 0.0265(6) Uani 1 1 d . . .
N2 N 0.63687(14) 0.49475(14) 0.68568(15) 0.0268(6) Uani 1 1 d . . .
C1 C 0.5000 0.3867(2) 0.7500 0.0264(9) Uani 1 2 d S . .
C2 C 0.5000 0.3163(2) 0.7500 0.0382(12) Uani 1 2 d S . .
C3 C 0.5375(2) 0.28405(18) 0.7129(3) 0.0482(10) Uani 1 1 d . . .
H3A H 0.5378 0.2380 0.7106 0.058 Uiso 1 1 calc R . .
C4 C 0.5728(2) 0.31974(18) 0.6809(2) 0.0407(9) Uani 1 1 d . . .
H4A H 0.5966 0.2987 0.6554 0.049 Uiso 1 1 calc R . .
C5 C 0.57344(18) 0.38946(16) 0.68614(19) 0.0302(7) Uani 1 1 d . . .
C6 C 0.61029(19) 0.43036(18) 0.6487(2) 0.0341(8) Uani 1 1 d . . .
H6A H 0.6511 0.4056 0.6477 0.041 Uiso 1 1 calc R . .
H6B H 0.5764 0.4384 0.5980 0.041 Uiso 1 1 calc R . .
C7 C 0.70391(19) 0.48590(19) 0.7557(2) 0.0348(8) Uani 1 1 d . . .
H7A H 0.6924 0.4556 0.7873 0.042 Uiso 1 1 calc R . .
H7B H 0.7158 0.5283 0.7809 0.042 Uiso 1 1 calc R . .
C8 C 0.7715(2) 0.4602(3) 0.7482(3) 0.0540(11) Uani 1 1 d . . .
H8A H 0.8108 0.4565 0.7963 0.081 Uiso 1 1 calc R . .
H8B H 0.7850 0.4904 0.7185 0.081 Uiso 1 1 calc R . .
H8C H 0.7615 0.4174 0.7249 0.081 Uiso 1 1 calc R . .
C9 C 0.6485(2) 0.53870(19) 0.6302(2) 0.0363(8) Uani 1 1 d . . .
H9A H 0.6025 0.5446 0.5879 0.044 Uiso 1 1 calc R . .
H9B H 0.6818 0.5169 0.6132 0.044 Uiso 1 1 calc R . .
C10 C 0.6788(2) 0.6058(2) 0.6610(2) 0.0448(9) Uani 1 1 d . . .
H10A H 0.6851 0.6316 0.6234 0.067 Uiso 1 1 calc R . .
H10B H 0.7250 0.6005 0.7023 0.067 Uiso 1 1 calc R . .
H10C H 0.6457 0.6281 0.6769 0.067 Uiso 1 1 calc R . .
C11 C 0.59048(17) 0.53386(16) 0.88879(17) 0.0263(6) Uani 1 1 d . . .
C12 C 0.65681(18) 0.54575(18) 0.96021(17) 0.0306(7) Uani 1 1 d . . .
C13 C 0.66859(19) 0.6059(2) 0.99853(19) 0.0363(8) Uani 1 1 d . . .
C14 C 0.7385(2) 0.6171(2) 1.0556(2) 0.0484(10) Uani 1 1 d . . .
H14A H 0.7480 0.6569 1.0815 0.058 Uiso 1 1 calc R . .
C15 C 0.7925(2) 0.5701(3) 1.0736(2) 0.0563(13) Uani 1 1 d . . .
H15A H 0.8386 0.5794 1.1096 0.068 Uiso 1 1 calc R . .
C16 C 0.7790(2) 0.5097(3) 1.0388(2) 0.0491(11) Uani 1 1 d . . .
H16A H 0.8153 0.4776 1.0532 0.059 Uiso 1 1 calc R . .
C17 C 0.71119(19) 0.4960(2) 0.98196(19) 0.0369(8) Uani 1 1 d . . .
C18 C 0.69824(19) 0.4279(2) 0.95036(19) 0.0363(8) Uani 1 1 d . . .
C19 C 0.7487(2) 0.3958(2) 0.9299(2) 0.0462(10) Uani 1 1 d . . .
H19A H 0.7888 0.4191 0.9307 0.055 Uiso 1 1 calc R . .
C20 C 0.7401(2) 0.3301(2) 0.9085(2) 0.0517(11) Uani 1 1 d . . .
H20A H 0.7740 0.3105 0.8941 0.062 Uiso 1 1 calc R . .
C21 C 0.6825(3) 0.2928(2) 0.9080(2) 0.0511(10) Uani 1 1 d . . .
C22 C 0.6759(3) 0.2202(2) 0.8895(3) 0.0693(14) Uani 1 1 d . . .
H22A H 0.7154 0.2071 0.8772 0.104 Uiso 1 1 calc R . .
H22B H 0.6305 0.2121 0.8480 0.104 Uiso 1 1 calc R . .
H22C H 0.6777 0.1951 0.9313 0.104 Uiso 1 1 calc R . .
C23 C 0.6317(2) 0.3246(2) 0.9280(2) 0.0475(10) Uani 1 1 d . . .
H23A H 0.5922 0.3007 0.9278 0.057 Uiso 1 1 calc R . .
C24 C 0.6385(2) 0.3909(2) 0.9479(2) 0.0399(8) Uani 1 1 d . . .
H24A H 0.6031 0.4109 0.9598 0.048 Uiso 1 1 calc R . .
C25 C 0.6141(2) 0.66009(19) 0.98352(19) 0.0365(8) Uani 1 1 d . . .
C26 C 0.6349(3) 0.7261(2) 0.9821(3) 0.0547(12) Uani 1 1 d . . .
H26A H 0.6824 0.7354 0.9889 0.066 Uiso 1 1 calc R . .
C27 C 0.5863(3) 0.7779(2) 0.9708(3) 0.0634(13) Uani 1 1 d . . .
H27A H 0.6015 0.8211 0.9694 0.076 Uiso 1 1 calc R . .
C28 C 0.5152(3) 0.7660(2) 0.9617(3) 0.0564(12) Uani 1 1 d . . .
C29 C 0.4623(3) 0.8225(3) 0.9517(4) 0.0839(18) Uani 1 1 d . . .
H29A H 0.4161 0.8049 0.9463 0.126 Uiso 1 1 calc R . .
H29B H 0.4562 0.8474 0.9083 0.126 Uiso 1 1 calc R . .
H29C H 0.4810 0.8510 0.9942 0.126 Uiso 1 1 calc R . .
C30 C 0.4945(2) 0.7007(2) 0.9638(2) 0.0469(10) Uani 1 1 d . . .
H30A H 0.4472 0.6917 0.9581 0.056 Uiso 1 1 calc R . .
C31 C 0.5424(2) 0.6490(2) 0.97416(19) 0.0382(8) Uani 1 1 d . . .
H31A H 0.5266 0.6058 0.9749 0.046 Uiso 1 1 calc R . .
C32 C 0.5000 0.6590(2) 0.7500 0.0259(9) Uani 1 2 d S . .
C33 C 0.5000 0.7340(2) 0.7500 0.0335(11) Uani 1 2 d S . .
C34 C 0.4351(2) 0.76892(18) 0.7371(2) 0.0433(9) Uani 1 1 d . . .
C35 C 0.4369(3) 0.8385(2) 0.7377(3) 0.0665(14) Uani 1 1 d . . .
H35A H 0.3946 0.8620 0.7297 0.080 Uiso 1 1 calc R . .
C36 C 0.5000 0.8725(3) 0.7500 0.088(3) Uani 1 2 d S . .
H36A H 0.5000 0.9186 0.7500 0.106 Uiso 1 2 calc SR . .
C37 C 0.3628(2) 0.73813(18) 0.7172(2) 0.0395(9) Uani 1 1 d . . .
C38 C 0.3370(2) 0.68715(19) 0.6653(2) 0.0400(9) Uani 1 1 d . . .
H38A H 0.3670 0.6698 0.6444 0.048 Uiso 1 1 calc R . .
C39 C 0.2676(2) 0.6622(2) 0.6445(2) 0.0460(10) Uani 1 1 d . . .
H39A H 0.2516 0.6286 0.6094 0.055 Uiso 1 1 calc R . .
C40 C 0.2211(2) 0.6860(2) 0.6748(2) 0.0485(10) Uani 1 1 d . . .
C41 C 0.1470(3) 0.6559(3) 0.6546(3) 0.0677(14) Uani 1 1 d . . .
H41A H 0.1227 0.6785 0.6807 0.102 Uiso 1 1 calc R . .
H41B H 0.1521 0.6099 0.6679 0.102 Uiso 1 1 calc R . .
H41C H 0.1188 0.6602 0.6023 0.102 Uiso 1 1 calc R . .
C42 C 0.2464(2) 0.7370(2) 0.7261(2) 0.0496(10) Uani 1 1 d . . .
H42A H 0.2161 0.7543 0.7465 0.060 Uiso 1 1 calc R . .
C43 C 0.3152(2) 0.7624(2) 0.7473(2) 0.0472(10) Uani 1 1 d . . .
H43A H 0.3307 0.7963 0.7821 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.92279(14) 0.50725(14) 0.97449(19) 0.1478(10) Uani 1 1 d . . .
C1S C 0.9911(10) 0.5108(8) 0.9447(10) 0.111(5) Uani 0.50 1 d P . .
S1 S 0.0430(3) 0.58124(18) 0.7852(3) 0.0412(9) Uani 0.25 1 d P A -1
O7 O 0.0553(6) 0.5185(4) 0.8260(4) 0.074(3) Uani 0.25 1 d P A -1
O8 O 0.1126(5) 0.5944(7) 0.7909(7) 0.144(4) Uani 0.25 1 d P A -1
O9 O 0.0055(12) 0.6292(6) 0.8034(12) 0.173(8) Uani 0.25 1 d P A -1
F1 F 0.0279(14) 0.5096(8) 0.6744(9) 0.211(10) Uani 0.25 1 d P A -1
C44 C -0.0154(10) 0.5627(10) 0.6995(12) 0.279(14) Uani 0.25 1 d P A -1
F2 F -0.0737(8) 0.5411(10) 0.6958(13) 0.195(10) Uani 0.25 1 d P A -1
F3 F -0.0159(10) 0.6121(9) 0.6495(8) 0.153(8) Uani 0.25 1 d P A -1
C45 C 0.0430(3) 0.58124(18) 0.7852(3) 0.0412(9) Uani 0.25 1 d P B -2
F4 F 0.0553(6) 0.5185(4) 0.8260(4) 0.074(3) Uani 0.25 1 d P B -2
F5 F 0.1126(5) 0.5944(7) 0.7909(7) 0.144(4) Uani 0.25 1 d P B -2
F6 F 0.0055(12) 0.6292(6) 0.8034(12) 0.173(8) Uani 0.25 1 d P B -2
O10 O 0.0279(14) 0.5096(8) 0.6744(9) 0.211(10) Uani 0.25 1 d P B -2
S2 S -0.0154(10) 0.5627(10) 0.6995(12) 0.279(14) Uani 0.25 1 d P B -2
O11 O -0.0737(8) 0.5411(10) 0.6958(13) 0.195(10) Uani 0.25 1 d P B -2
O12 O -0.0159(10) 0.6121(9) 0.6495(8) 0.153(8) Uani 0.25 1 d P 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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O3 90.17(9) . . ?
O1 Fe1 O2 160.36(9) . . ?
O3 Fe1 O2 87.31(9) . . ?
O1 Fe1 N2 104.33(10) . . ?
O3 Fe1 N2 119.98(10) . . ?
O2 Fe1 N2 93.75(10) . . ?
O1 Fe1 N1 91.72(10) . . ?
O3 Fe1 N1 160.66(9) . . ?
O2 Fe1 N1 84.46(10) . . ?
N2 Fe1 N1 78.10(10) . . ?
O1 Fe1 Fe1 68.64(7) . 2_656 ?
O3 Fe1 Fe1 80.29(6) . 2_656 ?
O2 Fe1 Fe1 91.75(7) . 2_656 ?
N2 Fe1 Fe1 159.20(7) . 2_656 ?
N1 Fe1 Fe1 82.49(7) . 2_656 ?
C11 O1 Fe1 143.5(2) . . ?
C11 O2 Fe1 110.84(19) 2_656 . ?
C32 O3 Fe1 125.2(2) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Fe1 113.0(2) . . ?
C1 N1 Fe1 129.2(2) . . ?
C6 N2 C7 111.1(3) . . ?
C6 N2 C9 106.8(3) . . ?
C7 N2 C9 113.3(3) . . ?
C6 N2 Fe1 105.90(19) . . ?
C7 N2 Fe1 106.40(19) . . ?
C9 N2 Fe1 113.1(2) . . ?
N1 C1 N1 116.0(4) . 2_656 ?
N1 C1 C2 121.98(19) . . ?
N1 C1 C2 121.98(19) 2_656 . ?
C3 C2 C3 125.1(5) . 2_656 ?
C3 C2 C1 117.4(2) . . ?
C3 C2 C1 117.4(2) 2_656 . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 119.5(3) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 120.4(3) . . ?
N2 C6 C5 113.1(3) . . ?
N2 C7 C8 116.9(3) . . ?
N2 C9 C10 113.1(3) . . ?
O2 C11 O1 124.1(3) 2_656 . ?
O2 C11 C12 120.9(3) 2_656 . ?
O1 C11 C12 115.0(3) . . ?
C13 C12 C17 120.8(3) . . ?
C13 C12 C11 122.2(3) . . ?
C17 C12 C11 116.6(3) . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C25 125.5(3) . . ?
C14 C13 C25 116.9(3) . . ?
C15 C14 C13 121.2(4) . . ?
C16 C15 C14 120.6(4) . . ?
C15 C16 C17 120.6(4) . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 C18 117.9(4) . . ?
C12 C17 C18 123.1(3) . . ?
C19 C18 C24 117.4(4) . . ?
C19 C18 C17 121.8(4) . . ?
C24 C18 C17 120.4(3) . . ?
C20 C19 C18 121.3(4) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 C23 117.3(4) . . ?
C20 C21 C22 121.5(4) . . ?
C23 C21 C22 121.2(5) . . ?
C24 C23 C21 121.8(4) . . ?
C23 C24 C18 120.4(4) . . ?
C31 C25 C26 116.8(4) . . ?
C31 C25 C13 123.1(3) . . ?
C26 C25 C13 120.0(4) . . ?
C27 C26 C25 121.6(4) . . ?
C26 C27 C28 120.9(4) . . ?
C30 C28 C27 117.8(4) . . ?
C30 C28 C29 120.9(5) . . ?
C27 C28 C29 121.3(5) . . ?
C31 C30 C28 121.5(4) . . ?
C30 C31 C25 121.4(4) . . ?
O3 C32 O3 125.3(4) . 2_656 ?
O3 C32 C33 117.3(2) . . ?
O3 C32 C33 117.3(2) 2_656 . ?
C34 C33 C34 120.2(5) 2_656 . ?
C34 C33 C32 119.9(2) 2_656 . ?
C34 C33 C32 119.9(2) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 C37 116.1(4) . . ?
C33 C34 C37 125.1(3) . . ?
C36 C35 C34 121.3(5) . . ?
C35 C36 C35 120.1(6) . 2_656 ?
C38 C37 C43 117.1(4) . . ?
C38 C37 C34 122.2(3) . . ?
C43 C37 C34 120.6(4) . . ?
C39 C38 C37 121.0(4) . . ?
C38 C39 C40 121.6(4) . . ?
C42 C40 C39 117.5(4) . . ?
C42 C40 C41 121.3(4) . . ?
C39 C40 C41 121.1(4) . . ?
C43 C42 C40 121.5(4) . . ?
C42 C43 C37 121.2(4) . . ?
C1S Cl1 C1S 72.9(9) . 5_767 ?
Cl1 C1S Cl1 107.1(9) . 5_767 ?
O9 S1 O8 119.6(10) . . ?
O9 S1 O7 116.9(10) . . ?
O8 S1 O7 100.5(8) . . ?
O9 S1 C44 101.2(15) . . ?
O8 S1 C44 113.2(11) . . ?
O7 S1 C44 105.0(7) . . ?
F2 C44 F3 118.8(18) . . ?
F2 C44 F1 112(2) . . ?
F3 C44 F1 96(2) . . ?
F2 C44 S1 114(2) . . ?
F3 C44 S1 111.1(13) . . ?
F1 C44 S1 102.9(12) . . ?
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 O1 2.045(2) . ?
Fe1 O3 2.048(2) . ?
Fe1 O2 2.089(2) . ?
Fe1 N2 2.170(3) . ?
Fe1 N1 2.207(3) . ?
Fe1 Fe1 2.8895(9) 2_656 ?
O1 C11 1.264(4) . ?
O2 C11 1.255(4) 2_656 ?
O3 C32 1.263(3) . ?
N1 C5 1.331(4) . ?
N1 C1 1.368(3) . ?
N2 C6 1.480(4) . ?
N2 C7 1.498(4) . ?
N2 C9 1.504(4) . ?
C1 N1 1.368(3) 2_656 ?
C1 C2 1.421(6) . ?
C2 C3 1.413(5) . ?
C2 C3 1.413(5) 2_656 ?
C3 C4 1.340(6) . ?
C4 C5 1.411(5) . ?
C5 C6 1.495(5) . ?
C7 C8 1.522(5) . ?
C9 C10 1.508(5) . ?
C11 O2 1.255(4) 2_656 ?
C11 C12 1.515(4) . ?
C12 C13 1.400(5) . ?
C12 C17 1.417(5) . ?
C13 C14 1.416(5) . ?
C13 C25 1.491(6) . ?
C14 C15 1.375(7) . ?
C15 C16 1.371(7) . ?
C16 C17 1.396(5) . ?
C17 C18 1.488(6) . ?
C18 C19 1.399(5) . ?
C18 C24 1.401(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.382(7) . ?
C21 C23 1.396(6) . ?
C21 C22 1.502(7) . ?
C23 C24 1.386(6) . ?
C25 C31 1.397(5) . ?
C25 C26 1.401(6) . ?
C26 C27 1.385(7) . ?
C27 C28 1.389(7) . ?
C28 C30 1.388(6) . ?
C28 C29 1.517(7) . ?
C30 C31 1.379(6) . ?
C32 O3 1.263(3) 2_656 ?
C32 C33 1.513(6) . ?
C33 C34 1.412(5) 2_656 ?
C33 C34 1.412(5) . ?
C34 C35 1.404(5) . ?
C34 C37 1.481(6) . ?
C35 C36 1.376(6) . ?
C36 C35 1.376(6) 2_656 ?
C37 C38 1.396(5) . ?
C37 C43 1.408(5) . ?
C38 C39 1.379(6) . ?
C39 C40 1.390(6) . ?
C40 C42 1.388(6) . ?
C40 C41 1.507(7) . ?
C42 C43 1.371(6) . ?
Cl1 C1S 1.708(19) . ?
Cl1 C1S 1.851(17) 5_767 ?
C1S Cl1 1.851(17) 5_767 ?
S1 O9 1.364(14) . ?
S1 O8 1.386(11) . ?
S1 O7 1.468(9) . ?
S1 C44 1.664(18) . ?
F1 C44 1.59(3) . ?
C44 F2 1.23(2) . ?
C44 F3 1.403(18) . ?
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
O3 Fe1 O1 C11 83.2(4) . . . . ?
O2 Fe1 O1 C11 0.7(5) . . . . ?
N2 Fe1 O1 C11 -155.7(4) . . . . ?
N1 Fe1 O1 C11 -77.6(4) . . . . ?
Fe1 Fe1 O1 C11 3.7(3) 2_656 . . . ?
O1 Fe1 O2 C11 13.2(4) . . . 2_656 ?
O3 Fe1 O2 C11 -69.8(2) . . . 2_656 ?
N2 Fe1 O2 C11 170.4(2) . . . 2_656 ?
N1 Fe1 O2 C11 92.7(2) . . . 2_656 ?
Fe1 Fe1 O2 C11 10.4(2) 2_656 . . 2_656 ?
O1 Fe1 O3 C32 -52.00(19) . . . . ?
O2 Fe1 O3 C32 108.52(19) . . . . ?
N2 Fe1 O3 C32 -158.70(17) . . . . ?
N1 Fe1 O3 C32 43.7(4) . . . . ?
Fe1 Fe1 O3 C32 16.28(17) 2_656 . . . ?
O1 Fe1 N1 C5 -118.2(2) . . . . ?
O3 Fe1 N1 C5 146.3(3) . . . . ?
O2 Fe1 N1 C5 81.1(2) . . . . ?
N2 Fe1 N1 C5 -14.0(2) . . . . ?
Fe1 Fe1 N1 C5 173.6(2) 2_656 . . . ?
O1 Fe1 N1 C1 61.5(2) . . . . ?
O3 Fe1 N1 C1 -33.9(4) . . . . ?
O2 Fe1 N1 C1 -99.2(2) . . . . ?
N2 Fe1 N1 C1 165.8(2) . . . . ?
Fe1 Fe1 N1 C1 -6.67(19) 2_656 . . . ?
O1 Fe1 N2 C6 117.0(2) . . . . ?
O3 Fe1 N2 C6 -144.3(2) . . . . ?
O2 Fe1 N2 C6 -55.2(2) . . . . ?
N1 Fe1 N2 C6 28.3(2) . . . . ?
Fe1 Fe1 N2 C6 49.7(3) 2_656 . . . ?
O1 Fe1 N2 C7 -1.2(2) . . . . ?
O3 Fe1 N2 C7 97.4(2) . . . . ?
O2 Fe1 N2 C7 -173.5(2) . . . . ?
N1 Fe1 N2 C7 -90.0(2) . . . . ?
Fe1 Fe1 N2 C7 -68.5(3) 2_656 . . . ?
O1 Fe1 N2 C9 -126.3(2) . . . . ?
O3 Fe1 N2 C9 -27.6(3) . . . . ?
O2 Fe1 N2 C9 61.4(2) . . . . ?
N1 Fe1 N2 C9 145.0(2) . . . . ?
Fe1 Fe1 N2 C9 166.43(18) 2_656 . . . ?
C5 N1 C1 N1 -176.4(3) . . . 2_656 ?
Fe1 N1 C1 N1 3.86(11) . . . 2_656 ?
C5 N1 C1 C2 3.6(3) . . . . ?
Fe1 N1 C1 C2 -176.14(11) . . . . ?
N1 C1 C2 C3 -4.2(2) . . . . ?
N1 C1 C2 C3 175.8(2) 2_656 . . . ?
N1 C1 C2 C3 175.8(2) . . . 2_656 ?
N1 C1 C2 C3 -4.2(2) 2_656 . . 2_656 ?
C3 C2 C3 C4 -178.5(5) 2_656 . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
Fe1 N1 C5 C4 179.4(3) . . . . ?
C1 N1 C5 C6 175.5(2) . . . . ?
Fe1 N1 C5 C6 -4.7(4) . . . . ?
C3 C4 C5 N1 -2.2(6) . . . . ?
C3 C4 C5 C6 -178.0(4) . . . . ?
C7 N2 C6 C5 74.9(3) . . . . ?
C9 N2 C6 C5 -161.1(3) . . . . ?
Fe1 N2 C6 C5 -40.2(3) . . . . ?
N1 C5 C6 N2 31.3(4) . . . . ?
C4 C5 C6 N2 -152.7(3) . . . . ?
C6 N2 C7 C8 64.8(4) . . . . ?
C9 N2 C7 C8 -55.4(4) . . . . ?
Fe1 N2 C7 C8 179.6(3) . . . . ?
C6 N2 C9 C10 -177.6(3) . . . . ?
C7 N2 C9 C10 -55.0(4) . . . . ?
Fe1 N2 C9 C10 66.2(3) . . . . ?
Fe1 O1 C11 O2 4.6(6) . . . 2_656 ?
Fe1 O1 C11 C12 -174.5(3) . . . . ?
O2 C11 C12 C13 -73.9(4) 2_656 . . . ?
O1 C11 C12 C13 105.2(4) . . . . ?
O2 C11 C12 C17 113.6(4) 2_656 . . . ?
O1 C11 C12 C17 -67.3(4) . . . . ?
C17 C12 C13 C14 4.9(5) . . . . ?
C11 C12 C13 C14 -167.3(3) . . . . ?
C17 C12 C13 C25 -176.3(3) . . . . ?
C11 C12 C13 C25 11.6(5) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C25 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 C16 -3.1(6) . . . . ?
C14 C15 C16 C17 3.2(6) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C15 C16 C17 C18 -175.5(4) . . . . ?
C13 C12 C17 C16 -4.9(5) . . . . ?
C11 C12 C17 C16 167.7(3) . . . . ?
C13 C12 C17 C18 171.2(3) . . . . ?
C11 C12 C17 C18 -16.2(5) . . . . ?
C16 C17 C18 C19 -47.5(5) . . . . ?
C12 C17 C18 C19 136.4(4) . . . . ?
C16 C17 C18 C24 125.2(4) . . . . ?
C12 C17 C18 C24 -50.9(5) . . . . ?
C24 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C20 172.6(4) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C23 1.9(6) . . . . ?
C19 C20 C21 C22 -176.0(4) . . . . ?
C20 C21 C23 C24 -0.4(6) . . . . ?
C22 C21 C23 C24 177.5(4) . . . . ?
C21 C23 C24 C18 -1.5(6) . . . . ?
C19 C18 C24 C23 1.8(5) . . . . ?
C17 C18 C24 C23 -171.2(3) . . . . ?
C12 C13 C25 C31 47.2(5) . . . . ?
C14 C13 C25 C31 -134.0(4) . . . . ?
C12 C13 C25 C26 -136.2(4) . . . . ?
C14 C13 C25 C26 42.6(5) . . . . ?
C31 C25 C26 C27 -1.0(6) . . . . ?
C13 C25 C26 C27 -177.8(4) . . . . ?
C25 C26 C27 C28 1.0(7) . . . . ?
C26 C27 C28 C30 -0.3(7) . . . . ?
C26 C27 C28 C29 178.1(5) . . . . ?
C27 C28 C30 C31 -0.4(7) . . . . ?
C29 C28 C30 C31 -178.8(4) . . . . ?
C28 C30 C31 C25 0.5(6) . . . . ?
C26 C25 C31 C30 0.2(5) . . . . ?
C13 C25 C31 C30 176.9(3) . . . . ?
Fe1 O3 C32 O3 -10.01(10) . . . 2_656 ?
Fe1 O3 C32 C33 169.99(10) . . . . ?
O3 C32 C33 C34 -46.2(2) . . . 2_656 ?
O3 C32 C33 C34 133.8(2) 2_656 . . 2_656 ?
O3 C32 C33 C34 133.8(2) . . . . ?
O3 C32 C33 C34 -46.2(2) 2_656 . . . ?
C34 C33 C34 C35 -0.2(3) 2_656 . . . ?
C32 C33 C34 C35 179.8(3) . . . . ?
C34 C33 C34 C37 175.0(4) 2_656 . . . ?
C32 C33 C34 C37 -5.0(4) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C37 C34 C35 C36 -175.1(4) . . . . ?
C34 C35 C36 C35 -0.3(3) . . . 2_656 ?
C35 C34 C37 C38 132.1(4) . . . . ?
C33 C34 C37 C38 -43.3(5) . . . . ?
C35 C34 C37 C43 -44.0(6) . . . . ?
C33 C34 C37 C43 140.7(4) . . . . ?
C43 C37 C38 C39 0.3(5) . . . . ?
C34 C37 C38 C39 -175.9(4) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C38 C39 C40 C42 1.2(6) . . . . ?
C38 C39 C40 C41 -176.8(4) . . . . ?
C39 C40 C42 C43 -1.1(6) . . . . ?
C41 C40 C42 C43 176.8(4) . . . . ?
C40 C42 C43 C37 0.6(6) . . . . ?
C38 C37 C43 C42 -0.2(6) . . . . ?
C34 C37 C43 C42 176.1(4) . . . . ?
C1S Cl1 C1S Cl1 0.0 5_767 . . 5_767 ?
O9 S1 C44 F2 -62(2) . . . . ?
O8 S1 C44 F2 169.2(19) . . . . ?
O7 S1 C44 F2 61(3) . . . . ?
O9 S1 C44 F3 75(2) . . . . ?
O8 S1 C44 F3 -54(2) . . . . ?
O7 S1 C44 F3 -162.5(17) . . . . ?
O9 S1 C44 F1 177.1(13) . . . . ?
O8 S1 C44 F1 47.8(13) . . . . ?
O7 S1 C44 F1 -60.9(14) . . . . ?
