#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016182.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_7016182
loop_
_publ_author_name
'Shejwalkar, Pushkar'
'Rath, Nigam P.'
'Bauer, Eike B.'
_publ_section_title
;
 New iron(ii) α-iminopyridine complexes and their catalytic activity
 in the oxidation of activated methylene groups and secondary alcohols
 to ketones.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7617
_journal_page_last               7631
_journal_paper_doi               10.1039/c1dt10387c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C35 H38.5 Cl2 F6 Fe N4 O6.25 S2'
_chemical_formula_weight         920.07
_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                90.052(2)
_cell_angle_beta                 98.549(2)
_cell_angle_gamma                91.483(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7666(3)
_cell_length_b                   12.5610(4)
_cell_length_c                   15.2293(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.48
_cell_volume                     2036.01(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47261
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+2.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                6472
_reflns_number_total             8321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10387c.txt
_cod_data_source_block           e23810
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H38.50 Cl2 F6 Fe N4 O6.25 S2'
_cod_database_code               7016182
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 0.80795(3) 0.19545(3) 0.80331(2) 0.02804(11) Uani 1 1 d . D .
S1 S 0.66172(7) 0.31926(6) 0.94408(5) 0.03627(17) Uani 1 1 d . . .
F1 F 0.4283(2) 0.2601(2) 0.89769(18) 0.0790(7) Uani 1 1 d . . .
F2 F 0.4673(2) 0.4232(2) 0.87133(17) 0.0821(7) Uani 1 1 d . . .
F3 F 0.4594(2) 0.3729(2) 1.00460(17) 0.0857(8) Uani 1 1 d . . .
O1 O 0.67731(18) 0.28811(16) 0.85420(12) 0.0384(5) Uani 1 1 d . . .
O2 O 0.6760(2) 0.23429(19) 1.00656(14) 0.0504(6) Uani 1 1 d . . .
O3 O 0.7221(3) 0.4180(2) 0.97183(17) 0.0618(7) Uani 1 1 d . . .
O4 O 0.93951(18) 0.09625(16) 0.76193(13) 0.0386(5) Uani 1 1 d . . .
O6 O 1.0446(3) 0.0041(3) 0.88874(18) 0.0796(9) Uani 1 1 d . . .
N1 N 0.9554(2) 0.25284(18) 0.91097(14) 0.0317(5) Uani 1 1 d . . .
N2 N 0.89051(19) 0.33966(17) 0.74592(14) 0.0286(5) Uani 1 1 d . . .
N4 N 0.66244(19) 0.14254(17) 0.69085(14) 0.0292(5) Uani 1 1 d . . .
N3 N 0.7135(2) 0.05465(18) 0.85578(15) 0.0325(5) Uani 1 1 d . . .
C1 C 0.9880(3) 0.2160(3) 0.99257(19) 0.0406(7) Uani 1 1 d . D .
H1A H 0.9425 0.1572 1.0107 0.049 Uiso 1 1 calc R . .
C2 C 1.0857(3) 0.2598(3) 1.05245(19) 0.0430(7) Uani 1 1 d . . .
H2A H 1.1053 0.2314 1.1098 0.052 Uiso 1 1 calc R D .
C3 C 1.1526(3) 0.3443(3) 1.0267(2) 0.0470(8) Uani 1 1 d . D .
H3A H 1.2191 0.3756 1.0660 0.056 Uiso 1 1 calc R . .
C4 C 1.1213(3) 0.3836(3) 0.9420(2) 0.0462(8) Uani 1 1 d . . .
H4A H 1.1667 0.4416 0.9225 0.055 Uiso 1 1 calc R D .
C5 C 1.0225(3) 0.3363(2) 0.88667(17) 0.0326(6) Uani 1 1 d . D .
C6 C 0.9831(3) 0.3788(2) 0.79807(19) 0.0365(6) Uani 1 1 d . D .
H6A H 1.0281 0.4374 0.7790 0.044 Uiso 1 1 calc R . .
C7 C 0.8581(2) 0.3956(2) 0.66299(17) 0.0306(6) Uani 1 1 d . D .
C8 C 0.7881(3) 0.4879(2) 0.66292(18) 0.0346(6) Uani 1 1 d . . .
C9 C 0.7583(3) 0.5398(3) 0.5824(2) 0.0433(7) Uani 1 1 d . D .
H9A H 0.7106 0.6017 0.5796 0.052 Uiso 1 1 calc R . .
C10 C 0.7976(3) 0.5020(3) 0.5063(2) 0.0483(8) Uani 1 1 d . . .
H10A H 0.7758 0.5380 0.4523 0.058 Uiso 1 1 calc R D .
C11 C 0.8683(3) 0.4121(3) 0.5086(2) 0.0430(7) Uani 1 1 d . D .
H11A H 0.8950 0.3876 0.4564 0.052 Uiso 1 1 calc R . .
C12 C 0.9006(3) 0.3570(2) 0.58752(18) 0.0346(6) Uani 1 1 d . . .
C13 C 0.7480(3) 0.5291(3) 0.7473(2) 0.0431(7) Uani 1 1 d . D .
H13A H 0.7091 0.4698 0.7759 0.052 Uiso 1 1 calc R . .
H13B H 0.8237 0.5522 0.7875 0.052 Uiso 1 1 calc R . .
C14 C 0.6588(4) 0.6191(4) 0.7379(3) 0.0754(13) Uani 1 1 d . . .
H14A H 0.6987 0.6811 0.7149 0.113 Uiso 1 1 calc R D .
H14B H 0.6358 0.6361 0.7954 0.113 Uiso 1 1 calc R . .
H14C H 0.5839 0.5986 0.6971 0.113 Uiso 1 1 calc R . .
C15 C 0.9824(3) 0.2607(2) 0.5937(2) 0.0412(7) Uani 1 1 d . D .
H15A H 0.9390 0.2026 0.6208 0.049 Uiso 1 1 calc R . .
H15B H 1.0603 0.2779 0.6338 0.049 Uiso 1 1 calc R . .
C16 C 1.0166(4) 0.2207(3) 0.5068(2) 0.0555(9) Uani 1 1 d . . .
H16A H 0.9405 0.2054 0.4656 0.083 Uiso 1 1 calc R D .
H16B H 1.0643 0.1563 0.5173 0.083 Uiso 1 1 calc R . .
H16C H 1.0669 0.2747 0.4819 0.083 Uiso 1 1 calc R . .
C17 C 0.7351(3) 0.0087(3) 0.9348(2) 0.0442(7) Uani 1 1 d . D .
H17A H 0.8055 0.0323 0.9747 0.053 Uiso 1 1 calc R . .
C18 C 0.6598(3) -0.0717(3) 0.9615(2) 0.0534(8) Uani 1 1 d . . .
H18A H 0.6784 -0.1014 1.0184 0.064 Uiso 1 1 calc R D .
C19 C 0.5582(4) -0.1074(3) 0.9044(3) 0.0685(12) Uani 1 1 d . D .
H19A H 0.5044 -0.1613 0.9212 0.082 Uiso 1 1 calc R . .
C20 C 0.5361(3) -0.0630(3) 0.8213(3) 0.0661(11) Uani 1 1 d . . .
H20A H 0.4682 -0.0878 0.7797 0.079 Uiso 1 1 calc R D .
C21 C 0.6138(3) 0.0181(2) 0.7997(2) 0.0385(6) Uani 1 1 d . D .
C22 C 0.5937(3) 0.0668(2) 0.71204(19) 0.0388(7) Uani 1 1 d . D .
H22A H 0.5272 0.0408 0.6698 0.047 Uiso 1 1 calc R . .
C23 C 0.6406(2) 0.1768(2) 0.59962(17) 0.0319(6) Uani 1 1 d . D .
C24 C 0.6904(3) 0.1180(3) 0.53627(19) 0.0382(6) Uani 1 1 d . . .
C25 C 0.6697(3) 0.1539(3) 0.4490(2) 0.0504(8) Uani 1 1 d . D .
H25A H 0.7017 0.1155 0.4047 0.061 Uiso 1 1 calc R . .
C26 C 0.6035(3) 0.2442(3) 0.4264(2) 0.0556(9) Uani 1 1 d . . .
H26A H 0.5911 0.2674 0.3672 0.067 Uiso 1 1 calc R D .
C27 C 0.5556(3) 0.3005(3) 0.4900(2) 0.0484(8) Uani 1 1 d . D .
H27A H 0.5103 0.3622 0.4736 0.058 Uiso 1 1 calc R . .
C28 C 0.5722(3) 0.2686(2) 0.57827(19) 0.0366(6) Uani 1 1 d . . .
C29 C 0.7639(3) 0.0185(3) 0.5583(2) 0.0438(7) Uani 1 1 d . D .
H29A H 0.8336 0.0177 0.5236 0.053 Uiso 1 1 calc R . .
H29B H 0.8000 0.0205 0.6213 0.053 Uiso 1 1 calc R . .
C30 C 0.6859(4) -0.0824(3) 0.5397(4) 0.0813(14) Uani 1 1 d . . .
H30A H 0.6190 -0.0838 0.5759 0.122 Uiso 1 1 calc R D .
H30B H 0.7386 -0.1434 0.5538 0.122 Uiso 1 1 calc R . .
H30C H 0.6499 -0.0850 0.4774 0.122 Uiso 1 1 calc R . .
C31 C 0.5135(3) 0.3291(2) 0.6456(2) 0.0431(7) Uani 1 1 d . D .
H31A H 0.5078 0.4040 0.6280 0.052 Uiso 1 1 calc R . .
H31B H 0.5679 0.3258 0.7031 0.052 Uiso 1 1 calc R . .
C32 C 0.3832(3) 0.2863(3) 0.6561(3) 0.0564(9) Uani 1 1 d . . .
H32A H 0.3304 0.2844 0.5986 0.085 Uiso 1 1 calc R D .
H32B H 0.3466 0.3323 0.6960 0.085 Uiso 1 1 calc R . .
H32C H 0.3893 0.2149 0.6804 0.085 Uiso 1 1 calc R . .
C33 C 0.4948(3) 0.3454(3) 0.9284(2) 0.0543(9) Uani 1 1 d . . .
C34 C 1.1525(5) 0.0279(5) 0.7534(3) 0.134(3) Uani 1 1 d D . .
C1S C 0.1820(3) 0.6893(5) 0.8011(5) 0.126(2) Uani 1 1 d D . .
H1S1 H 0.1662 0.6756 0.8619 0.151 Uiso 1 1 calc R A 1
H1S2 H 0.1974 0.7661 0.7961 0.151 Uiso 1 1 calc R A 1
Cl1 Cl 0.05158(13) 0.65644(10) 0.73223(9) 0.0885(4) Uani 1 1 d D B 1
Cl2 Cl 0.3132(2) 0.6282(3) 0.78717(14) 0.2052(15) Uani 1 1 d D B 1
O1S O 0.2807(8) 0.5461(7) 0.7370(5) 0.0354(18) Uani 0.25 1 d P C 3
S2 S 1.01029(13) 0.00526(10) 0.79741(6) 0.0460(3) Uani 0.897(3) 1 d PU D 1
F4 F 1.201(2) 0.1287(12) 0.771(2) 0.150(8) Uani 0.239(14) 1 d PDU D 1
F6 F 1.2592(10) -0.0034(16) 0.8068(9) 0.088(5) Uani 0.239(14) 1 d PDU D 1
O5 O 1.009(2) -0.0903(18) 0.722(2) 0.123(10) Uani 0.239(14) 1 d PU D 1
S2' S 1.0617(12) 0.0491(10) 0.8087(6) 0.0460(3) Uani 0.103(3) 1 d PU D 2
F5 F 1.1715(15) 0.067(2) 0.6736(10) 0.150(8) Uani 0.239(14) 1 d PDU D 2
F4' F 1.2001(9) 0.1222(7) 0.7923(8) 0.200(6) Uani 0.761(14) 1 d PDU D 3
F5' F 1.1239(8) 0.0229(8) 0.6636(3) 0.173(5) Uani 0.761(14) 1 d PDU D 3
F6' F 1.2196(8) -0.0642(7) 0.7655(7) 0.143(4) Uani 0.761(14) 1 d PDU D 3
O5' O 0.9552(9) -0.0917(5) 0.7639(5) 0.101(2) Uani 0.761(14) 1 d PU D 3
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'
Cl Cl 0.1484 0.1585 '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
O4 Fe1 O1 175.44(8) . . ?
O4 Fe1 N1 88.16(8) . . ?
O1 Fe1 N1 89.84(8) . . ?
O4 Fe1 N3 89.64(8) . . ?
O1 Fe1 N3 87.01(8) . . ?
N1 Fe1 N3 106.84(8) . . ?
O4 Fe1 N4 91.56(8) . . ?
O1 Fe1 N4 90.61(8) . . ?
N1 Fe1 N4 177.55(8) . . ?
N3 Fe1 N4 75.59(8) . . ?
O4 Fe1 N2 92.69(8) . . ?
O1 Fe1 N2 90.81(8) . . ?
N1 Fe1 N2 76.17(8) . . ?
N3 Fe1 N2 176.26(8) . . ?
N4 Fe1 N2 101.41(8) . . ?
O3 S1 O2 116.74(15) . . ?
O3 S1 O1 113.65(14) . . ?
O2 S1 O1 114.01(13) . . ?
O3 S1 C33 105.12(17) . . ?
O2 S1 C33 104.44(16) . . ?
O1 S1 C33 100.52(15) . . ?
S1 O1 Fe1 133.10(12) . . ?
S2 O4 Fe1 136.58(13) . . ?
S2' O4 Fe1 133.5(4) . . ?
C1 N1 C5 117.0(2) . . ?
C1 N1 Fe1 130.20(19) . . ?
C5 N1 Fe1 112.80(17) . . ?
C6 N2 C7 115.5(2) . . ?
C6 N2 Fe1 111.77(18) . . ?
C7 N2 Fe1 132.69(16) . . ?
C22 N4 C23 116.9(2) . . ?
C22 N4 Fe1 112.41(18) . . ?
C23 N4 Fe1 130.56(17) . . ?
C17 N3 C21 116.8(2) . . ?
C17 N3 Fe1 130.0(2) . . ?
C21 N3 Fe1 112.87(18) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C6 116.7(2) . . ?
C4 C5 C6 120.3(3) . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
C12 C7 C8 122.9(2) . . ?
C12 C7 N2 118.7(2) . . ?
C8 C7 N2 118.4(2) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C13 121.8(3) . . ?
C7 C8 C13 121.1(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 117.7(3) . . ?
C7 C12 C15 120.0(2) . . ?
C11 C12 C15 122.3(3) . . ?
C14 C13 C8 116.7(3) . . ?
C14 C13 H13A 108.1 . . ?
C8 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C8 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 C16 115.9(3) . . ?
C12 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C12 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 123.6(3) . . ?
N3 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
N3 C21 C20 122.7(3) . . ?
N3 C21 C22 116.3(2) . . ?
C20 C21 C22 120.9(3) . . ?
N4 C22 C21 122.3(2) . . ?
N4 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C24 C23 C28 122.4(3) . . ?
C24 C23 N4 118.6(2) . . ?
C28 C23 N4 118.9(2) . . ?
C23 C24 C25 117.4(3) . . ?
C23 C24 C29 123.0(3) . . ?
C25 C24 C29 119.6(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C27 C28 C23 117.2(3) . . ?
C27 C28 C31 120.3(3) . . ?
C23 C28 C31 122.4(3) . . ?
C30 C29 C24 113.3(3) . . ?
C30 C29 H29A 108.9 . . ?
C24 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C24 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 C32 113.0(3) . . ?
C28 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C28 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F2 C33 F1 107.8(3) . . ?
F2 C33 F3 108.2(3) . . ?
F1 C33 F3 108.3(3) . . ?
F2 C33 S1 111.2(3) . . ?
F1 C33 S1 110.8(2) . . ?
F3 C33 S1 110.4(3) . . ?
F5 C34 F4 75.3(19) . . ?
F5' C34 F4 104.9(17) . . ?
F5 C34 F6 114.7(11) . . ?
F5' C34 F6 129.0(8) . . ?
F4 C34 F6 84.7(17) . . ?
F5 C34 F4' 89.2(14) . . ?
F5' C34 F4' 118.7(9) . . ?
F6 C34 F4' 77.4(10) . . ?
F5 C34 F6' 106.2(13) . . ?
F5' C34 F6' 97.8(7) . . ?
F4 C34 F6' 125.5(14) . . ?
F4' C34 F6' 121.0(8) . . ?
F5 C34 S2' 132.3(11) . . ?
F5' C34 S2' 122.4(6) . . ?
F4 C34 S2' 88.2(11) . . ?
F6 C34 S2' 107.7(8) . . ?
F4' C34 S2' 79.3(8) . . ?
F6' C34 S2' 119.5(6) . . ?
F5 C34 S2 130.0(8) . . ?
F5' C34 S2 107.2(5) . . ?
F4 C34 S2 111.9(9) . . ?
F6 C34 S2 115.3(8) . . ?
F4' C34 S2 104.0(5) . . ?
F6' C34 S2 107.2(4) . . ?
Cl1 C1S Cl2 117.5(4) . . ?
Cl1 C1S H1S1 107.9 . . ?
Cl2 C1S H1S1 107.9 . . ?
Cl1 C1S H1S2 107.9 . . ?
Cl2 C1S H1S2 107.9 . . ?
H1S1 C1S H1S2 107.2 . . ?
O6 S2 O4 115.85(17) . . ?
O6 S2 O5 130.8(12) . . ?
O4 S2 O5 111.9(10) . . ?
O6 S2 C34 105.4(2) . . ?
O4 S2 C34 100.56(18) . . ?
O5 S2 C34 76.2(12) . . ?
O6 S2' C34 129.7(6) . . ?
O6 S2' O4 111.0(8) . . ?
C34 S2' O4 115.5(6) . . ?
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 O4 2.076(2) . ?
Fe1 O1 2.083(2) . ?
Fe1 N1 2.212(2) . ?
Fe1 N3 2.225(2) . ?
Fe1 N4 2.231(2) . ?
Fe1 N2 2.233(2) . ?
S1 O3 1.420(2) . ?
S1 O2 1.427(2) . ?
S1 O1 1.458(2) . ?
S1 C33 1.817(4) . ?
F1 C33 1.319(4) . ?
F2 C33 1.318(4) . ?
F3 C33 1.322(4) . ?
O4 S2 1.450(2) . ?
O4 S2' 1.533(10) . ?
O6 S2' 1.380(10) . ?
O6 S2 1.385(3) . ?
N1 C1 1.327(3) . ?
N1 C5 1.341(4) . ?
N2 C6 1.267(3) . ?
N2 C7 1.447(3) . ?
N4 C22 1.262(4) . ?
N4 C23 1.442(3) . ?
N3 C17 1.326(4) . ?
N3 C21 1.339(4) . ?
C1 C2 1.387(4) . ?
C1 H1A 0.9400 . ?
C2 C3 1.359(5) . ?
C2 H2A 0.9400 . ?
C3 C4 1.378(4) . ?
C3 H3A 0.9400 . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9400 . ?
C5 C6 1.459(4) . ?
C6 H6A 0.9400 . ?
C7 C12 1.390(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.510(4) . ?
C9 C10 1.379(5) . ?
C9 H9A 0.9400 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9400 . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9400 . ?
C12 C15 1.510(4) . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.514(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.379(5) . ?
C17 H17A 0.9400 . ?
C18 C19 1.358(5) . ?
C18 H18A 0.9400 . ?
C19 C20 1.373(5) . ?
C19 H19A 0.9400 . ?
C20 C21 1.372(4) . ?
C20 H20A 0.9400 . ?
C21 C22 1.459(4) . ?
C22 H22A 0.9400 . ?
C23 C24 1.392(4) . ?
C23 C28 1.397(4) . ?
C24 C25 1.392(4) . ?
C24 C29 1.508(4) . ?
C25 C26 1.372(5) . ?
C25 H25A 0.9400 . ?
C26 C27 1.367(5) . ?
C26 H26A 0.9400 . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9400 . ?
C28 C31 1.498(4) . ?
C29 C30 1.505(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.520(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 F5 1.352(7) . ?
C34 F5' 1.357(6) . ?
C34 F4 1.367(7) . ?
C34 F6 1.371(6) . ?
C34 F4' 1.377(6) . ?
C34 F6' 1.378(5) . ?
C34 S2' 1.411(11) . ?
C34 S2 1.777(6) . ?
C1S Cl1 1.665(4) . ?
C1S Cl2 1.666(4) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
S2 O5 1.65(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
O3 S1 O1 Fe1 92.4(2) . . . . ?
O2 S1 O1 Fe1 -44.7(2) . . . . ?
C33 S1 O1 Fe1 -155.79(19) . . . . ?
N1 Fe1 O1 S1 -33.78(18) . . . . ?
N3 Fe1 O1 S1 73.09(18) . . . . ?
N4 Fe1 O1 S1 148.63(18) . . . . ?
N2 Fe1 O1 S1 -109.95(18) . . . . ?
N1 Fe1 O4 S2 65.4(2) . . . . ?
N3 Fe1 O4 S2 -41.5(2) . . . . ?
N4 Fe1 O4 S2 -117.0(2) . . . . ?
N2 Fe1 O4 S2 141.4(2) . . . . ?
N1 Fe1 O4 S2' 22.9(7) . . . . ?
N3 Fe1 O4 S2' -83.9(7) . . . . ?
N4 Fe1 O4 S2' -159.5(7) . . . . ?
N2 Fe1 O4 S2' 99.0(7) . . . . ?
O4 Fe1 N1 C1 -89.1(3) . . . . ?
O1 Fe1 N1 C1 86.8(3) . . . . ?
N2 Fe1 N1 C1 177.7(3) . . . . ?
O4 Fe1 N1 C5 88.94(19) . . . . ?
O1 Fe1 N1 C5 -95.16(19) . . . . ?
N3 Fe1 N1 C5 178.01(18) . . . . ?
N2 Fe1 N1 C5 -4.29(18) . . . . ?
O4 Fe1 N2 C6 -83.3(2) . . . . ?
O1 Fe1 N2 C6 93.8(2) . . . . ?
N1 Fe1 N2 C6 4.2(2) . . . . ?
N4 Fe1 N2 C6 -175.4(2) . . . . ?
O4 Fe1 N2 C7 97.3(2) . . . . ?
O1 Fe1 N2 C7 -85.6(2) . . . . ?
N1 Fe1 N2 C7 -175.2(2) . . . . ?
N4 Fe1 N2 C7 5.2(2) . . . . ?
O4 Fe1 N4 C22 93.9(2) . . . . ?
O1 Fe1 N4 C22 -82.1(2) . . . . ?
N3 Fe1 N4 C22 4.7(2) . . . . ?
N2 Fe1 N4 C22 -173.0(2) . . . . ?
O4 Fe1 N4 C23 -82.3(2) . . . . ?
O1 Fe1 N4 C23 101.7(2) . . . . ?
N3 Fe1 N4 C23 -171.5(2) . . . . ?
N2 Fe1 N4 C23 10.8(2) . . . . ?
O4 Fe1 N3 C17 87.9(3) . . . . ?
O1 Fe1 N3 C17 -89.0(3) . . . . ?
N1 Fe1 N3 C17 0.0(3) . . . . ?
N4 Fe1 N3 C17 179.6(3) . . . . ?
O4 Fe1 N3 C21 -98.0(2) . . . . ?
O1 Fe1 N3 C21 85.1(2) . . . . ?
N1 Fe1 N3 C21 174.01(19) . . . . ?
N4 Fe1 N3 C21 -6.31(19) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
Fe1 N1 C1 C2 178.4(2) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
Fe1 N1 C5 C4 -178.3(2) . . . . ?
C1 N1 C5 C6 -177.8(3) . . . . ?
Fe1 N1 C5 C6 3.9(3) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
C7 N2 C6 C5 175.8(3) . . . . ?
Fe1 N2 C6 C5 -3.7(4) . . . . ?
N1 C5 C6 N2 -0.1(4) . . . . ?
C4 C5 C6 N2 -178.0(3) . . . . ?
C6 N2 C7 C12 98.5(3) . . . . ?
Fe1 N2 C7 C12 -82.1(3) . . . . ?
C6 N2 C7 C8 -79.8(3) . . . . ?
Fe1 N2 C7 C8 99.6(3) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
N2 C7 C8 C9 -179.9(2) . . . . ?
C12 C7 C8 C13 -177.7(3) . . . . ?
N2 C7 C8 C13 0.6(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C13 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C8 C7 C12 C11 -1.8(4) . . . . ?
N2 C7 C12 C11 180.0(2) . . . . ?
C8 C7 C12 C15 176.3(3) . . . . ?
N2 C7 C12 C15 -2.0(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 C15 -177.5(3) . . . . ?
C9 C8 C13 C14 8.8(5) . . . . ?
C7 C8 C13 C14 -171.7(3) . . . . ?
C7 C12 C15 C16 176.1(3) . . . . ?
C11 C12 C15 C16 -5.9(4) . . . . ?
C21 N3 C17 C18 -1.2(5) . . . . ?
Fe1 N3 C17 C18 172.7(3) . . . . ?
N3 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C19 C20 C21 -2.3(7) . . . . ?
C17 N3 C21 C20 0.0(5) . . . . ?
Fe1 N3 C21 C20 -174.9(3) . . . . ?
C17 N3 C21 C22 -178.0(3) . . . . ?
Fe1 N3 C21 C22 7.1(3) . . . . ?
C19 C20 C21 N3 1.7(6) . . . . ?
C19 C20 C21 C22 179.6(4) . . . . ?
C23 N4 C22 C21 174.1(3) . . . . ?
Fe1 N4 C22 C21 -2.6(4) . . . . ?
N3 C21 C22 N4 -3.2(5) . . . . ?
C20 C21 C22 N4 178.8(3) . . . . ?
C22 N4 C23 C24 -79.8(3) . . . . ?
Fe1 N4 C23 C24 96.2(3) . . . . ?
C22 N4 C23 C28 101.2(3) . . . . ?
Fe1 N4 C23 C28 -82.7(3) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
N4 C23 C24 C25 -178.9(3) . . . . ?
C28 C23 C24 C29 -179.7(3) . . . . ?
N4 C23 C24 C29 1.4(4) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C29 C24 C25 C26 -179.8(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C26 C27 C28 C31 -177.2(3) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
N4 C23 C28 C27 178.5(2) . . . . ?
C24 C23 C28 C31 177.1(3) . . . . ?
N4 C23 C28 C31 -4.0(4) . . . . ?
C23 C24 C29 C30 97.5(4) . . . . ?
C25 C24 C29 C30 -82.2(4) . . . . ?
C27 C28 C31 C32 90.9(4) . . . . ?
C23 C28 C31 C32 -86.4(3) . . . . ?
O3 S1 C33 F2 56.7(3) . . . . ?
O2 S1 C33 F2 -179.9(3) . . . . ?
O1 S1 C33 F2 -61.5(3) . . . . ?
O3 S1 C33 F1 176.6(2) . . . . ?
O2 S1 C33 F1 -60.0(3) . . . . ?
O1 S1 C33 F1 58.4(3) . . . . ?
O3 S1 C33 F3 -63.5(3) . . . . ?
O2 S1 C33 F3 60.0(3) . . . . ?
O1 S1 C33 F3 178.3(3) . . . . ?
S2' O6 S2 O4 -71.1(7) . . . . ?
S2' O6 S2 O5 123.8(16) . . . . ?
S2' O6 S2 C34 39.0(7) . . . . ?
S2' O4 S2 O6 66.6(7) . . . . ?
Fe1 O4 S2 O6 -33.2(3) . . . . ?
S2' O4 S2 O5 -125.5(15) . . . . ?
Fe1 O4 S2 O5 134.7(14) . . . . ?
S2' O4 S2 C34 -46.3(7) . . . . ?
Fe1 O4 S2 C34 -146.1(3) . . . . ?
F5 C34 S2 O6 -158.2(18) . . . . ?
F5' C34 S2 O6 176.2(4) . . . . ?
F4 C34 S2 O6 -69.3(18) . . . . ?
F6 C34 S2 O6 25.3(10) . . . . ?
F4' C34 S2 O6 -57.2(6) . . . . ?
F6' C34 S2 O6 72.0(6) . . . . ?
S2' C34 S2 O6 -51.9(8) . . . . ?
F5 C34 S2 O4 -37.4(18) . . . . ?
F5' C34 S2 O4 -63.0(5) . . . . ?
F4 C34 S2 O4 51.5(18) . . . . ?
F6 C34 S2 O4 146.0(9) . . . . ?
F4' C34 S2 O4 63.5(6) . . . . ?
F6' C34 S2 O4 -167.3(6) . . . . ?
S2' C34 S2 O4 68.8(8) . . . . ?
F5 C34 S2 O5 73(2) . . . . ?
F5' C34 S2 O5 47.1(11) . . . . ?
F4 C34 S2 O5 162(2) . . . . ?
F6 C34 S2 O5 -103.8(17) . . . . ?
F4' C34 S2 O5 173.6(13) . . . . ?
F6' C34 S2 O5 -57.1(14) . . . . ?
S2' C34 S2 O5 179.0(14) . . . . ?
S2 O6 S2' C34 -96.9(15) . . . . ?
S2 O6 S2' O4 59.6(8) . . . . ?
F5 C34 S2' O6 177.7(17) . . . . ?
F5' C34 S2' O6 139.3(12) . . . . ?
F4 C34 S2' O6 -114(2) . . . . ?
F6 C34 S2' O6 -30.3(18) . . . . ?
F4' C34 S2' O6 -103.3(15) . . . . ?
F6' C34 S2' O6 16.4(19) . . . . ?
S2 C34 S2' O6 81.9(15) . . . . ?
F5 C34 S2' O4 22(2) . . . . ?
F5' C34 S2' O4 -16.4(14) . . . . ?
F4 C34 S2' O4 90.2(19) . . . . ?
F6 C34 S2' O4 174.0(11) . . . . ?
F4' C34 S2' O4 101.0(10) . . . . ?
F6' C34 S2' O4 -139.3(9) . . . . ?
S2 C34 S2' O4 -73.8(11) . . . . ?
S2 O4 S2' O6 -62.7(9) . . . . ?
Fe1 O4 S2' O6 48.3(13) . . . . ?
S2 O4 S2' C34 97.4(12) . . . . ?
Fe1 O4 S2' C34 -151.6(6) . . . . ?
