#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123368.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_4123368
loop_
_publ_author_name
'Brines, Lisa M.'
'Coggins, Michael K.'
'Poon, Penny Chaau Yan'
'Toledo, Santiago'
'Kaminsky, Werner'
'Kirk, Martin L.'
'Kovacs, Julie A.'
_publ_section_title
;
 Water-Soluble Fe(II)-H2O Complex with a Weak O-H Bond Transfers a
 Hydrogen Atom via an Observable Monomeric Fe(III)-OH.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2253
_journal_page_last               2264
_journal_paper_doi               10.1021/ja5068405
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'2(C22 H51 Fe2 N8 O3), C4 H10 O, 6(C F3 O3 S)'
_chemical_formula_sum            'C54 H112 F18 Fe4 N16 O25 S6'
_chemical_formula_weight         2143.42
_chemical_name_common            brines08_b
_chemical_name_systematic        brines08_b
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.1170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.5640(5)
_cell_length_b                   13.0420(4)
_cell_length_c                   18.4360(7)
_cell_measurement_reflns_used    798
_cell_measurement_temperature    130(2)
_cell_volume                     4612.4(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1891
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                4065
_reflns_number_total             10375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5068405_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123366--4123368.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4123368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.34473(4) 0.54870(6) 0.17812(4) 0.0420(2) Uani 1 1 d .
Fe2 Fe 0.18664(4) 0.45084(6) 0.20575(4) 0.0377(2) Uani 1 1 d .
S1 S 0.26066(10) 0.18790(13) 0.00922(9) 0.0599(5) Uani 1 1 d .
S2 S 0.09279(7) 0.93308(10) 0.41214(7) 0.0401(4) Uani 1 1 d .
S3 S 0.58308(9) 0.40237(13) 0.16708(10) 0.0566(4) Uani 1 1 d .
O14 O 0.25347(18) 0.4717(2) 0.14927(17) 0.0399(9) Uani 1 1 d .
H14 H 0.2394 0.4393 0.0999 0.048 Uiso 1 1 calc R
F2 F 0.2306(2) 0.0500(3) 0.0947(3) 0.0861(12) Uani 1 1 d .
F3 F 0.2307(2) -0.0058(3) -0.0142(2) 0.0991(14) Uani 1 1 d .
F4 F 0.3260(2) 0.0236(3) 0.0791(2) 0.0825(12) Uani 1 1 d .
F5 F 0.0839(2) 0.9765(3) 0.27070(18) 0.0853(13) Uani 1 1 d .
F6 F 0.1856(2) 0.9353(3) 0.34661(19) 0.0704(10) Uani 1 1 d .
F7 F 0.1439(2) 1.0823(3) 0.3587(2) 0.0929(13) Uani 1 1 d .
F8 F 0.5915(3) 0.5982(4) 0.1286(3) 0.0448(15) Uani 0.50 1 d P
F9 F 0.6424(2) 0.5636(3) 0.2480(2) 0.0769(11) Uani 1 1 d .
F10 F 0.6824(2) 0.5201(3) 0.1610(3) 0.0864(13) Uani 1 1 d .
F11 F 0.7149(5) 0.4497(8) 0.2525(6) 0.140(4) Uani 0.50 1 d P
O1 O 0.3784(2) 0.4981(3) 0.27982(19) 0.0538(11) Uani 1 1 d .
O2 O 0.1838(2) 0.5901(3) 0.22982(19) 0.0470(10) Uani 1 1 d .
O3 O 0.3013(3) 0.1808(4) -0.0384(3) 0.0963(17) Uani 1 1 d .
O4 O 0.2923(2) 0.2466(3) 0.0780(2) 0.0562(11) Uani 1 1 d .
O5 O 0.1873(3) 0.2057(4) -0.0284(2) 0.0921(17) Uani 1 1 d .
O6 O 0.0791(2) 0.8275(3) 0.3911(2) 0.0563(11) Uani 1 1 d .
O7 O 0.14878(19) 0.9506(3) 0.48560(19) 0.0517(10) Uani 1 1 d .
O8 O 0.03192(19) 0.9945(3) 0.3996(2) 0.0559(11) Uani 1 1 d .
O9 O 0.6245(6) 0.3287(11) 0.2002(10) 0.114(5) Uani 0.50 1 d PU
O10 O 0.6066(8) 0.3442(9) 0.2376(6) 0.093(4) Uani 0.50 1 d PU
O11 O 0.5224(3) 0.4367(5) 0.1821(5) 0.155(3) Uani 1 1 d .
O12 O 0.5725(6) 0.3771(7) 0.0954(4) 0.272(7) Uani 1 1 d .
O13 O 0.0000 0.5000 0.5000 0.088(2) Uani 1 2 d S
N1 N 0.3542(2) 0.6432(3) 0.0806(2) 0.0447(12) Uani 1 1 d .
N2 N 0.4421(2) 0.6235(4) 0.2267(3) 0.0521(13) Uani 1 1 d .
N3 N 0.2885(2) 0.6831(3) 0.1841(2) 0.0471(12) Uani 1 1 d .
H3A H 0.2538 0.6670 0.2027 0.057 Uiso 1 1 calc R
H3B H 0.3180 0.7298 0.2174 0.057 Uiso 1 1 calc R
N4 N 0.3752(2) 0.4406(3) 0.1102(2) 0.0502(12) Uani 1 1 d .
H4A H 0.4225 0.4307 0.1324 0.060 Uiso 1 1 calc R
H4B H 0.3539 0.3790 0.1115 0.060 Uiso 1 1 calc R
N5 N 0.1519(2) 0.2866(3) 0.2020(2) 0.0403(11) Uani 1 1 d .
N6 N 0.1226(2) 0.4510(3) 0.2729(2) 0.0401(11) Uani 1 1 d .
N7 N 0.2716(2) 0.3850(3) 0.2956(2) 0.0449(12) Uani 1 1 d .
H7C H 0.3118 0.4208 0.3018 0.054 Uiso 1 1 calc R
H7D H 0.2639 0.3871 0.3418 0.054 Uiso 1 1 calc R
N8 N 0.1048(2) 0.4385(3) 0.0966(2) 0.0412(11) Uani 1 1 d .
H8C H 0.0646 0.4630 0.1014 0.049 Uiso 1 1 calc R
H8D H 0.1149 0.4800 0.0618 0.049 Uiso 1 1 calc R
C1 C 0.4190(3) 0.5883(5) 0.4019(3) 0.0659(19) Uani 1 1 d .
H1A H 0.4613 0.6124 0.4434 0.079 Uiso 1 1 calc R
H1B H 0.3949 0.5385 0.4231 0.079 Uiso 1 1 calc R
H1C H 0.3882 0.6466 0.3800 0.079 Uiso 1 1 calc R
C2 C 0.4908(4) 0.4470(5) 0.3707(3) 0.073(2) Uani 1 1 d .
H2A H 0.5322 0.4726 0.4126 0.088 Uiso 1 1 calc R
H2B H 0.5046 0.4174 0.3295 0.088 Uiso 1 1 calc R
H2C H 0.4682 0.3942 0.3912 0.088 Uiso 1 1 calc R
C3 C 0.4393(3) 0.5365(4) 0.3370(3) 0.0522(16) Uani 1 1 d .
C4 C 0.4740(3) 0.6131(4) 0.3005(3) 0.0468(15) Uani 1 1 d .
C5 C 0.5376(3) 0.6699(5) 0.3471(3) 0.0603(18) Uani 1 1 d .
H5A H 0.5547 0.6440 0.4006 0.072 Uiso 1 1 calc R
H5B H 0.5267 0.7430 0.3472 0.072 Uiso 1 1 calc R
H5C H 0.5736 0.6603 0.3245 0.072 Uiso 1 1 calc R
C6 C 0.4654(3) 0.6954(5) 0.1815(3) 0.0571(17) Uani 1 1 d .
H6A H 0.5166 0.6918 0.1964 0.069 Uiso 1 1 calc R
H6B H 0.4525 0.7663 0.1901 0.069 Uiso 1 1 calc R
C7 C 0.4293(3) 0.6649(4) 0.0968(3) 0.0503(15) Uani 1 1 d .
H7A H 0.4336 0.7211 0.0627 0.060 Uiso 1 1 calc R
H7B H 0.4520 0.6031 0.0855 0.060 Uiso 1 1 calc R
C8 C 0.3153(3) 0.7404(4) 0.0727(3) 0.0493(15) Uani 1 1 d .
H8A H 0.2950 0.7600 0.0172 0.059 Uiso 1 1 calc R
H8B H 0.3475 0.7956 0.1011 0.059 Uiso 1 1 calc R
C9 C 0.2577(3) 0.7280(4) 0.1053(3) 0.0515(16) Uani 1 1 d .
H9A H 0.2366 0.7954 0.1080 0.062 Uiso 1 1 calc R
H9B H 0.2208 0.6823 0.0713 0.062 Uiso 1 1 calc R
C10 C 0.3232(3) 0.5768(4) 0.0110(3) 0.0457(15) Uani 1 1 d .
H10A H 0.3301 0.6088 -0.0344 0.055 Uiso 1 1 calc R
H10B H 0.2724 0.5696 -0.0010 0.055 Uiso 1 1 calc R
C11 C 0.3574(3) 0.4719(4) 0.0262(3) 0.0516(16) Uani 1 1 d .
H11A H 0.3255 0.4207 -0.0082 0.062 Uiso 1 1 calc R
H11B H 0.4005 0.4735 0.0140 0.062 Uiso 1 1 calc R
C12 C 0.0932(3) 0.7030(5) 0.2323(3) 0.0641(19) Uani 1 1 d .
H12A H 0.0707 0.7318 0.2665 0.077 Uiso 1 1 calc R
H12B H 0.0583 0.6680 0.1884 0.077 Uiso 1 1 calc R
H12C H 0.1148 0.7583 0.2129 0.077 Uiso 1 1 calc R
C13 C 0.2042(3) 0.6758(5) 0.3499(3) 0.0547(16) Uani 1 1 d .
H13A H 0.1811 0.7039 0.3838 0.066 Uiso 1 1 calc R
H13B H 0.2279 0.7311 0.3332 0.066 Uiso 1 1 calc R
H13C H 0.2384 0.6241 0.3786 0.066 Uiso 1 1 calc R
C14 C 0.1494(3) 0.6259(4) 0.2782(3) 0.0428(14) Uani 1 1 d .
C15 C 0.1150(3) 0.5378(4) 0.3020(3) 0.0441(14) Uani 1 1 d .
C16 C 0.0749(3) 0.5508(5) 0.3546(3) 0.0572(16) Uani 1 1 d .
H16A H 0.0831 0.6197 0.3775 0.069 Uiso 1 1 calc R
H16B H 0.0902 0.4995 0.3962 0.069 Uiso 1 1 calc R
H16C H 0.0250 0.5419 0.3248 0.069 Uiso 1 1 calc R
C17 C 0.0926(3) 0.3533(4) 0.2865(3) 0.0428(14) Uani 1 1 d .
H17A H 0.0458 0.3653 0.2888 0.051 Uiso 1 1 calc R
H17B H 0.1228 0.3231 0.3366 0.051 Uiso 1 1 calc R
C18 C 0.0873(3) 0.2815(4) 0.2205(3) 0.0510(16) Uani 1 1 d .
H18A H 0.0803 0.2105 0.2352 0.061 Uiso 1 1 calc R
H18B H 0.0467 0.3006 0.1740 0.061 Uiso 1 1 calc R
C19 C 0.2088(3) 0.2246(4) 0.2569(3) 0.0532(16) Uani 1 1 d .
H19A H 0.2095 0.1559 0.2343 0.064 Uiso 1 1 calc R
H19B H 0.2003 0.2154 0.3061 0.064 Uiso 1 1 calc R
C20 C 0.2787(3) 0.2766(4) 0.2738(3) 0.0464(15) Uani 1 1 d .
H20A H 0.3153 0.2412 0.3169 0.056 Uiso 1 1 calc R
H20B H 0.2919 0.2745 0.2272 0.056 Uiso 1 1 calc R
C21 C 0.1384(3) 0.2562(4) 0.1203(3) 0.0537(16) Uani 1 1 d .
H21A H 0.1164 0.1875 0.1105 0.064 Uiso 1 1 calc R
H21B H 0.1832 0.2517 0.1118 0.064 Uiso 1 1 calc R
C22 C 0.0912(3) 0.3326(4) 0.0638(3) 0.0504(15) Uani 1 1 d .
H22A H 0.0995 0.3302 0.0142 0.061 Uiso 1 1 calc R
H22B H 0.0419 0.3141 0.0529 0.061 Uiso 1 1 calc R
C23 C 0.2622(3) 0.0585(5) 0.0429(4) 0.0596(17) Uani 1 1 d .
C24 C 0.1284(4) 0.9827(5) 0.3442(4) 0.0587(17) Uani 1 1 d .
C25 C 0.6243(7) 0.5318(10) 0.1756(8) 0.040(3) Uani 0.50 1 d PU
C26 C 0.6545(10) 0.4897(12) 0.2025(9) 0.061(4) Uani 0.50 1 d PU
C27 C 0.0102(9) 0.6070(13) 0.5098(10) 0.093(5) Uani 0.50 1 d PDU
H27A H -0.0052 0.6409 0.4597 0.112 Uiso 0.50 1 d PR
H27B H -0.0218 0.6293 0.5345 0.112 Uiso 0.50 1 d PR
C28 C 0.0626(9) 0.5275(13) 0.5489(9) 0.096(5) Uani 0.50 1 d PDU
H28A H 0.0985 0.4974 0.5312 0.115 Uiso 0.50 1 calc PR
H28B H 0.0696 0.4991 0.6010 0.115 Uiso 0.50 1 calc PR
C29 C 0.0720(6) 0.6389(9) 0.5551(5) 0.136(4) Uani 1 1 d .
H29A H 0.0651 0.6825 0.5937 0.204 Uiso 0.50 1 d PR
H29B H 0.0871 0.6793 0.5207 0.204 Uiso 0.50 1 d PR
H29C H 0.1067 0.5882 0.5802 0.204 Uiso 0.50 1 d PR
H29D H 0.0724 0.6622 0.5063 0.204 Uiso 0.50 1 d PR
H29E H 0.1183 0.6479 0.5943 0.204 Uiso 0.50 1 d PR
H29F H 0.0390 0.6746 0.5699 0.204 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Fe1 O14 93.56(14) . .
O1 Fe1 N2 77.62(17) . .
O14 Fe1 N2 170.90(16) . .
O1 Fe1 N4 106.00(17) . .
O14 Fe1 N4 87.61(16) . .
N2 Fe1 N4 96.92(18) . .
O1 Fe1 N3 104.56(17) . .
O14 Fe1 N3 87.27(15) . .
N2 Fe1 N3 92.73(18) . .
N4 Fe1 N3 149.26(16) . .
O1 Fe1 N1 152.77(16) . .
O14 Fe1 N1 113.66(14) . .
N2 Fe1 N1 75.18(17) . .
N4 Fe1 N1 76.30(17) . .
N3 Fe1 N1 78.12(17) . .
O2 Fe2 O14 94.35(15) . .
O2 Fe2 N6 77.34(16) . .
O14 Fe2 N6 171.13(15) . .
O2 Fe2 N7 107.19(16) . .
O14 Fe2 N7 86.27(15) . .
N6 Fe2 N7 93.16(16) . .
O2 Fe2 N8 102.54(16) . .
O14 Fe2 N8 88.64(15) . .
N6 Fe2 N8 96.16(16) . .
N7 Fe2 N8 150.12(16) . .
O2 Fe2 N5 153.13(16) . .
O14 Fe2 N5 112.36(15) . .
N6 Fe2 N5 76.12(16) . .
N7 Fe2 N5 78.52(16) . .
N8 Fe2 N5 76.30(15) . .
O3 S1 O4 113.9(3) . .
O3 S1 O5 117.6(3) . .
O4 S1 O5 114.0(3) . .
O3 S1 C23 102.2(3) . .
O4 S1 C23 104.6(3) . .
O5 S1 C23 101.8(3) . .
O6 S2 O8 114.8(2) . .
O6 S2 O7 114.7(2) . .
O8 S2 O7 114.7(2) . .
O6 S2 C24 104.4(3) . .
O8 S2 C24 103.9(3) . .
O7 S2 C24 102.2(3) . .
O9 S3 O12 97.6(10) . .
O9 S3 O10 38.9(7) . .
O12 S3 O10 131.8(7) . .
O9 S3 O11 127.8(7) . .
O12 S3 O11 115.7(6) . .
O10 S3 O11 91.3(7) . .
O9 S3 C26 89.2(9) . .
O12 S3 C26 110.3(6) . .
O10 S3 C26 92.4(8) . .
O11 S3 C26 112.7(6) . .
O9 S3 C25 115.7(8) . .
O12 S3 C25 102.6(5) . .
O10 S3 C25 114.1(7) . .
O11 S3 C25 95.8(5) . .
C26 S3 C25 26.6(5) . .
Fe2 O14 Fe1 132.11(16) . .
Fe2 O14 H14 113.9 . .
Fe1 O14 H14 113.9 . .
C25 F9 C26 36.8(7) . .
C26 F10 C25 38.8(8) . .
C3 O1 Fe1 122.3(3) . .
C14 O2 Fe2 122.6(3) . .
O10 O9 S3 79.2(13) . .
O9 O10 S3 61.9(11) . .
C28 O13 C28 180.0(14) 3_566 .
C28 O13 C27 65.4(5) 3_566 3_566
C28 O13 C27 114.6(5) . 3_566
C8 N1 C10 111.4(4) . .
C8 N1 C7 109.9(4) . .
C10 N1 C7 111.9(4) . .
C8 N1 Fe1 110.5(3) . .
C10 N1 Fe1 103.8(3) . .
C7 N1 Fe1 109.1(3) . .
C4 N2 C6 121.9(5) . .
C4 N2 Fe1 116.4(4) . .
C6 N2 Fe1 121.0(3) . .
C9 N3 Fe1 108.9(3) . .
C9 N3 H3A 109.9 . .
Fe1 N3 H3A 109.9 . .
C9 N3 H3B 109.9 . .
Fe1 N3 H3B 109.9 . .
H3A N3 H3B 108.3 . .
C11 N4 Fe1 114.2(3) . .
C11 N4 H4A 108.7 . .
Fe1 N4 H4A 108.7 . .
C11 N4 H4B 108.7 . .
Fe1 N4 H4B 108.7 . .
H4A N4 H4B 107.6 . .
C19 N5 C21 111.1(4) . .
C19 N5 C18 111.7(4) . .
C21 N5 C18 111.4(4) . .
C19 N5 Fe2 109.5(3) . .
C21 N5 Fe2 103.1(3) . .
C18 N5 Fe2 109.6(3) . .
C15 N6 C17 124.6(5) . .
C15 N6 Fe2 116.3(4) . .
C17 N6 Fe2 119.1(3) . .
C20 N7 Fe2 107.9(3) . .
C20 N7 H7C 110.1 . .
Fe2 N7 H7C 110.1 . .
C20 N7 H7D 110.1 . .
Fe2 N7 H7D 110.1 . .
H7C N7 H7D 108.4 . .
C22 N8 Fe2 115.1(3) . .
C22 N8 H8C 108.5 . .
Fe2 N8 H8C 108.5 . .
C22 N8 H8D 108.5 . .
Fe2 N8 H8D 108.5 . .
H8C N8 H8D 107.5 . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O1 C3 C4 109.6(4) . .
O1 C3 C2 109.1(5) . .
C4 C3 C2 108.1(5) . .
O1 C3 C1 108.5(5) . .
C4 C3 C1 110.8(5) . .
C2 C3 C1 110.7(5) . .
N2 C4 C5 124.7(6) . .
N2 C4 C3 113.3(5) . .
C5 C4 C3 122.0(5) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 106.4(5) . .
N2 C6 H6A 110.5 . .
C7 C6 H6A 110.5 . .
N2 C6 H6B 110.5 . .
C7 C6 H6B 110.5 . .
H6A C6 H6B 108.6 . .
N1 C7 C6 110.0(5) . .
N1 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N1 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N1 C8 C9 109.9(4) . .
N1 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N1 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N3 C9 C8 108.2(5) . .
N3 C9 H9A 110.1 . .
C8 C9 H9A 110.1 . .
N3 C9 H9B 110.1 . .
C8 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
N1 C10 C11 109.8(4) . .
N1 C10 H10A 109.7 . .
C11 C10 H10A 109.7 . .
N1 C10 H10B 109.7 . .
C11 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N4 C11 C10 110.9(4) . .
N4 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.0 . .
C14 C12 H12A 109.5 . .
C14 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C14 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 C15 109.4(4) . .
O2 C14 C12 108.7(4) . .
C15 C14 C12 108.8(5) . .
O2 C14 C13 107.9(5) . .
C15 C14 C13 110.4(4) . .
C12 C14 C13 111.7(5) . .
N6 C15 C16 123.4(5) . .
N6 C15 C14 114.3(5) . .
C16 C15 C14 122.3(5) . .
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 . .
N6 C17 C18 108.2(4) . .
N6 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
N6 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
N5 C18 C17 110.3(5) . .
N5 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
N5 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
N5 C19 C20 110.7(4) . .
N5 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
N7 C20 C19 107.6(4) . .
N7 C20 H20A 110.2 . .
C19 C20 H20A 110.2 . .
N7 C20 H20B 110.2 . .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
N5 C21 C22 111.2(4) . .
N5 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N5 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
N8 C22 C21 110.5(4) . .
N8 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
N8 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
F3 C23 F4 107.3(5) . .
F3 C23 F2 106.9(5) . .
F4 C23 F2 105.0(6) . .
F3 C23 S1 112.3(5) . .
F4 C23 S1 113.0(5) . .
F2 C23 S1 111.8(4) . .
F6 C24 F7 107.7(5) . .
F6 C24 F5 106.6(5) . .
F7 C24 F5 106.7(5) . .
F6 C24 S2 113.2(4) . .
F7 C24 S2 109.8(5) . .
F5 C24 S2 112.6(5) . .
C26 C25 F8 165(2) . .
C26 C25 F9 74.2(15) . .
F8 C25 F9 111.9(10) . .
C26 C25 F10 61.1(16) . .
F8 C25 F10 104.0(11) . .
F9 C25 F10 107.2(9) . .
C26 C25 S3 71.2(17) . .
F8 C25 S3 117.2(9) . .
F9 C25 S3 108.9(9) . .
F10 C25 S3 107.0(8) . .
C25 C26 F10 80.0(18) . .
C25 C26 F11 162(2) . .
F10 C26 F11 91.7(14) . .
C25 C26 F9 69.0(15) . .
F10 C26 F9 113.8(13) . .
F11 C26 F9 100.4(11) . .
C25 C26 S3 82.3(18) . .
F10 C26 S3 120.3(10) . .
F11 C26 S3 115.7(11) . .
F9 C26 S3 111.7(12) . .
H27A C27 H27B 105.5 . .
H27A C27 H29D 74.2 . .
H27B C27 H29D 127.9 . .
H27A C27 H29F 112.0 . .
H27B C27 H29F 66.2 . .
H29D C27 H29F 66.3 . .
O13 C28 C29 112.9(11) . .
O13 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
O13 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
O13 C28 H29C 153.5 . .
C29 C28 H29C 40.8 . .
H28A C28 H29C 83.9 . .
H28B C28 H29C 87.7 . .
C28 C29 H29A 126.5 . .
C28 C29 H29B 124.0 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 53.8 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29 H29D 106.8 . .
H29A C29 H29D 124.3 . .
H29B C29 H29D 23.7 . .
H29C C29 H29D 114.6 . .
C28 C29 H29E 104.2 . .
H29A C29 H29E 75.1 . .
H29B C29 H29E 87.7 . .
H29C C29 H29E 50.7 . .
H29D C29 H29E 108.9 . .
C28 C29 H29F 115.2 . .
H29A C29 H29F 34.7 . .
H29B C29 H29F 111.1 . .
H29C C29 H29F 133.6 . .
H29D C29 H29F 111.6 . .
H29E C29 H29F 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.869(3) .
Fe1 O14 2.023(3) .
Fe1 N2 2.114(5) .
Fe1 N4 2.124(5) .
Fe1 N3 2.125(5) .
Fe1 N1 2.244(4) .
Fe2 O2 1.875(4) .
Fe2 O14 2.019(3) .
Fe2 N6 2.108(4) .
Fe2 N7 2.110(4) .
Fe2 N8 2.114(4) .
Fe2 N5 2.252(4) .
S1 O3 1.417(5) .
S1 O4 1.422(4) .
S1 O5 1.434(5) .
S1 C23 1.794(7) .
S2 O6 1.431(4) .
S2 O8 1.433(4) .
S2 O7 1.445(4) .
S2 C24 1.786(6) .
S3 O9 1.284(12) .
S3 O12 1.301(6) .
S3 O10 1.430(11) .
S3 O11 1.442(6) .
S3 C26 1.786(17) .
S3 C25 1.870(13) .
O14 H14 0.9500 .
F2 C23 1.340(7) .
F3 C23 1.319(6) .
F4 C23 1.320(7) .
F5 C24 1.337(7) .
F6 C24 1.315(7) .
F7 C24 1.341(7) .
F8 C25 1.238(15) .
F9 C25 1.317(13) .
F9 C26 1.357(15) .
F10 C26 1.179(16) .
F10 C25 1.325(14) .
F11 C26 1.357(19) .
O1 C3 1.406(6) .
O2 C14 1.403(6) .
O9 O10 0.915(15) .
O13 C28 1.327(17) 3_566
O13 C28 1.327(17) .
O13 C27 1.413(17) 3_566
N1 C8 1.477(7) .
N1 C10 1.488(6) .
N1 C7 1.492(7) .
N2 C4 1.287(6) .
N2 C6 1.447(7) .
N3 C9 1.479(6) .
N3 H3A 0.9200 .
N3 H3B 0.9200 .
N4 C11 1.513(6) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
N5 C19 1.482(6) .
N5 C21 1.484(7) .
N5 C18 1.486(7) .
N6 C15 1.286(6) .
N6 C17 1.476(6) .
N7 C20 1.491(6) .
N7 H7C 0.9200 .
N7 H7D 0.9200 .
N8 C22 1.494(6) .
N8 H8C 0.9200 .
N8 H8D 0.9200 .
C1 C3 1.556(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.548(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.519(8) .
C4 C5 1.479(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.521(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.519(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.518(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C14 1.535(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.539(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.498(8) .
C15 C16 1.491(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.509(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.517(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.514(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 C26 0.844(16) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.465(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 H29C 1.1866 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29 H29D 0.9535 .
C29 H29E 0.9738 .
C29 H29F 0.9416 .
