#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/58/7105801.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_7105801
loop_
_publ_author_name
'Julia Strautmann'
'Stephan Walleck'
'Hartmut Bogge'
'Anja Stammler'
'Thorsten Glaser'
_publ_section_title
;
 A Taylor-made Ligand to Mimic the Active Site of Diiron Enyzmes: An
 Air-oxidized High-Valent FeIII h.s.(ï-O)2 FeIV h.s Species
;
_journal_name_full               Chem.Commun.
_journal_page_first              695
_journal_paper_doi               10.1039/c0cc03098h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C20 H38 Fe2 N4 O11 S2 , 3(C2 H6 S O)'
_chemical_formula_sum            'C26 H56 Fe2 N4 O14 S5'
_chemical_formula_weight         920.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.854(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.145(4)
_cell_length_b                   15.116(4)
_cell_length_c                   19.598(5)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.19
_cell_volume                     4175.3(19)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0870P)²+3.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                4926
_reflns_number_total             7313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03098H.TXT
_cod_data_source_block           gl1731
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4175.4(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.43132(5) 0.80239(4) 0.82686(3) 0.01854(19) Uani 1 1 d . . .
Fe2 Fe 0.58452(5) 0.80374(4) 0.69303(3) 0.01877(19) Uani 1 1 d . A .
O1 O 0.3165(2) 0.8666(2) 0.78206(17) 0.0263(8) Uani 1 1 d . . .
O2 O 0.5047(2) 0.7380(2) 0.90517(16) 0.0233(8) Uani 1 1 d . . .
O3 O 0.5072(2) 0.8184(2) 0.75974(17) 0.0261(8) Uani 1 1 d . . .
O6 O 0.1910(3) 0.9504(2) 0.80329(19) 0.0344(9) Uani 1 1 d . . .
O26 O 0.5115(3) 0.7058(3) 1.01727(19) 0.0436(10) Uani 1 1 d . . .
O41 O 0.7065(2) 0.8512(2) 0.73972(17) 0.0258(8) Uani 1 1 d . . .
O42 O 0.5006(2) 0.7600(2) 0.61142(17) 0.0243(8) Uani 1 1 d . . .
O46 O 0.8310(3) 0.9353(2) 0.7190(2) 0.0359(9) Uani 1 1 d . . .
O66 O 0.4864(3) 0.7371(3) 0.49805(18) 0.0372(9) Uani 1 1 d . . .
N1 N 0.3879(3) 0.6688(2) 0.7876(2) 0.0222(9) Uani 1 1 d . . .
N2 N 0.3167(3) 0.7755(2) 0.8976(2) 0.0214(9) Uani 1 1 d . . .
N41 N 0.6118(3) 0.6626(2) 0.7198(2) 0.0231(9) Uani 1 1 d . . .
N42 N 0.6919(3) 0.7755(2) 0.6177(2) 0.0201(9) Uani 1 1 d . . .
S81 S 0.46958(11) 1.00696(8) 0.85265(7) 0.0326(4) Uani 1 1 d D . .
O81 O 0.4643(3) 0.9153(2) 0.88611(17) 0.0286(8) Uani 1 1 d D . .
C81 C 0.4835(5) 1.0796(4) 0.9255(3) 0.0509(18) Uani 1 1 d D . .
H81A H 0.4238 1.0824 0.9474 0.076 Uiso 1 1 calc R . .
H81B H 0.5003 1.1390 0.9104 0.076 Uiso 1 1 calc R . .
H81C H 0.5339 1.0571 0.9583 0.076 Uiso 1 1 calc R . .
C82 C 0.5852(4) 1.0159(4) 0.8253(3) 0.0436(16) Uani 1 1 d D . .
H82A H 0.5901 0.9790 0.7847 0.065 Uiso 1 1 calc R . .
H82B H 0.6316 0.9961 0.8621 0.065 Uiso 1 1 calc R . .
H82C H 0.5979 1.0777 0.8141 0.065 Uiso 1 1 calc R . .
S82 S 0.48759(11) 0.96787(9) 0.60794(7) 0.0273(4) Uani 0.90 1 d PD A 1
O82 O 0.5726(3) 0.9309(2) 0.64991(18) 0.0320(9) Uani 1 1 d D . .
C83 C 0.4083(5) 1.0034(5) 0.6682(3) 0.062(2) Uani 1 1 d . . .
H83A H 0.3785 0.9516 0.6876 0.093 Uiso 0.90 1 d PR A 1
H83B H 0.4435 1.0367 0.7050 0.093 Uiso 0.90 1 d PR A 1
H83C H 0.3592 1.0413 0.6452 0.093 Uiso 0.90 1 d PR A 1
H83D H 0.3958 0.9698 0.7080 0.093 Uiso 0.10 1 d PR A 2
H83E H 0.3797 0.9744 0.6280 0.093 Uiso 0.10 1 d PR A 2
H83F H 0.3821 1.0616 0.6714 0.093 Uiso 0.10 1 d PR A 2
C84 C 0.5262(6) 1.0756(4) 0.5847(4) 0.064(2) Uani 1 1 d . . .
H84A H 0.5725 1.0704 0.5505 0.096 Uiso 0.90 1 d PR A 1
H84B H 0.4714 1.1099 0.5655 0.096 Uiso 0.90 1 d PR A 1
H84C H 0.5555 1.1055 0.6254 0.096 Uiso 0.90 1 d PR A 1
H84D H 0.5889 1.0879 0.5719 0.096 Uiso 0.10 1 d PR A 2
H84E H 0.4939 1.1302 0.5920 0.096 Uiso 0.10 1 d PR A 2
H84F H 0.4916 1.0430 0.5487 0.096 Uiso 0.10 1 d PR A 2
S82B S 0.5347(13) 1.0116(10) 0.6635(9) 0.055(5) Uiso 0.10 1 d PD A 2
C1 C 0.4670(4) 0.6023(3) 0.7818(3) 0.0263(12) Uani 1 1 d . . .
H1A H 0.4385 0.5427 0.7838 0.032 Uiso 1 1 calc R . .
H1B H 0.5115 0.6088 0.8233 0.032 Uiso 1 1 calc R . .
C2 C 0.3303(4) 0.6302(3) 0.8409(3) 0.0264(11) Uani 1 1 d . . .
H2A H 0.3735 0.6072 0.8792 0.032 Uiso 1 1 calc R . .
H2B H 0.2926 0.5800 0.8209 0.032 Uiso 1 1 calc R . .
C3 C 0.2643(4) 0.6980(3) 0.8680(3) 0.0266(11) Uani 1 1 d . . .
H3A H 0.2182 0.7178 0.8303 0.032 Uiso 1 1 calc R . .
H3B H 0.2284 0.6703 0.9036 0.032 Uiso 1 1 calc R . .
C4 C 0.3292(4) 0.6765(3) 0.7217(3) 0.0332(13) Uani 1 1 d . . .
H4A H 0.3107 0.6174 0.7050 0.050 Uiso 1 1 calc R . .
H4B H 0.3659 0.7060 0.6880 0.050 Uiso 1 1 calc R . .
H4C H 0.2723 0.7113 0.7283 0.050 Uiso 1 1 calc R . .
C5 C 0.2562(4) 0.8556(3) 0.8930(3) 0.0258(11) Uani 1 1 d . . .
H5A H 0.2822 0.9002 0.9265 0.031 Uiso 1 1 calc R . .
H5B H 0.1913 0.8402 0.9043 0.031 Uiso 1 1 calc R . .
C6 C 0.2524(3) 0.8944(3) 0.8201(3) 0.0242(11) Uani 1 1 d . . .
C25 C 0.3646(4) 0.7586(3) 0.9661(3) 0.0284(12) Uani 1 1 d . . .
H25A H 0.3304 0.7110 0.9885 0.034 Uiso 1 1 calc R . .
H25B H 0.3615 0.8127 0.9943 0.034 Uiso 1 1 calc R . .
C26 C 0.4688(4) 0.7315(3) 0.9635(3) 0.0263(12) Uani 1 1 d . . .
C41 C 0.5262(4) 0.6036(3) 0.7200(3) 0.0253(11) Uani 1 1 d . . .
H41A H 0.5479 0.5423 0.7129 0.030 Uiso 1 1 calc R . .
H41B H 0.4831 0.6194 0.6795 0.030 Uiso 1 1 calc R . .
C42 C 0.6664(4) 0.6259(3) 0.6639(3) 0.0249(11) Uani 1 1 d . . .
H42A H 0.6216 0.6101 0.6242 0.030 Uiso 1 1 calc R . .
H42B H 0.6993 0.5711 0.6803 0.030 Uiso 1 1 calc R . .
C43 C 0.7387(4) 0.6908(3) 0.6410(3) 0.0250(11) Uani 1 1 d . . .
H43A H 0.7870 0.7029 0.6794 0.030 Uiso 1 1 calc R . .
H43B H 0.7713 0.6648 0.6030 0.030 Uiso 1 1 calc R . .
C44 C 0.6710(4) 0.6577(3) 0.7855(3) 0.0308(13) Uani 1 1 d . . .
H44A H 0.6832 0.5956 0.7975 0.046 Uiso 1 1 calc R . .
H44B H 0.6376 0.6862 0.8214 0.046 Uiso 1 1 calc R . .
H44C H 0.7313 0.6881 0.7810 0.046 Uiso 1 1 calc R . .
C45 C 0.7598(4) 0.8495(3) 0.6264(3) 0.0261(11) Uani 1 1 d . . .
H45A H 0.7382 0.8987 0.5955 0.031 Uiso 1 1 calc R . .
H45B H 0.8228 0.8298 0.6138 0.031 Uiso 1 1 calc R . .
C46 C 0.7682(3) 0.8823(3) 0.7010(3) 0.0236(11) Uani 1 1 d . . .
C65 C 0.6402(4) 0.7691(3) 0.5489(2) 0.0239(11) Uani 1 1 d . . .
H65A H 0.6673 0.7199 0.5235 0.029 Uiso 1 1 calc R . .
H65B H 0.6498 0.8244 0.5234 0.029 Uiso 1 1 calc R . .
C66 C 0.5332(4) 0.7533(3) 0.5517(3) 0.0233(11) Uani 1 1 d . . .
S3 S 0.70100(16) 0.53703(12) 1.02739(10) 0.0385(7) Uani 0.760(5) 1 d PU B 1
C302 C 0.7351(11) 0.6427(7) 1.0120(10) 0.145(4) Uani 0.760(5) 1 d PU B 1
H30A H 0.7588 0.6461 0.9666 0.217 Uiso 0.760(5) 1 calc PR B 1
H30B H 0.7853 0.6605 1.0468 0.217 Uiso 0.760(5) 1 calc PR B 1
H30C H 0.6806 0.6824 1.0139 0.217 Uiso 0.760(5) 1 calc PR B 1
C301 C 0.6139(9) 0.5215(8) 0.9618(7) 0.094(4) Uani 0.760(5) 1 d PU B 1
H30D H 0.5810 0.4656 0.9688 0.142 Uiso 0.760(5) 1 calc PR B 1
H30E H 0.6427 0.5195 0.9181 0.142 Uiso 0.760(5) 1 calc PR B 1
H30F H 0.5685 0.5704 0.9612 0.142 Uiso 0.760(5) 1 calc PR B 1
O301 O 0.7802(8) 0.4756(6) 1.0175(6) 0.051(3) Uani 0.760(5) 1 d P B 1
S3A S 0.7405(7) 0.5618(7) 0.9888(5) 0.075(3) Uiso 0.240(5) 1 d PD B 2
O32A O 0.6774(16) 0.5873(17) 0.9399(10) 0.086(8) Uiso 0.240(5) 1 d PD B 2
C31B C 0.7440(13) 0.6307(11) 1.0705(8) 0.012(4) Uiso 0.240(5) 1 d PD B 2
C32B C 0.800(3) 0.471(2) 1.0227(19) 0.019(8) Uiso 0.240(5) 1 d PD B 2
S4 S 0.69369(18) 0.44912(13) 0.53163(11) 0.0452(9) Uani 0.768(7) 1 d PU C 1
O401 O 0.7704(6) 0.5174(4) 0.5329(4) 0.050(2) Uani 0.768(7) 1 d PU C 1
C401 C 0.6834(7) 0.4003(6) 0.4499(5) 0.062(3) Uani 0.768(7) 1 d PU C 1
H40A H 0.6643 0.4453 0.4155 0.094 Uiso 0.768(7) 1 calc PR C 1
H40B H 0.6355 0.3534 0.4485 0.094 Uiso 0.768(7) 1 calc PR C 1
H40C H 0.7447 0.3751 0.4403 0.094 Uiso 0.768(7) 1 calc PR C 1
C402 C 0.7365(13) 0.3558(8) 0.5798(7) 0.063(4) Uani 0.768(7) 1 d PU C 1
H40D H 0.7437 0.3712 0.6286 0.094 Uiso 0.768(7) 1 calc PR C 1
H40E H 0.7982 0.3380 0.5650 0.094 Uiso 0.768(7) 1 calc PR C 1
H40F H 0.6914 0.3069 0.5725 0.094 Uiso 0.768(7) 1 calc PR C 1
S4B S 0.7339(7) 0.4180(6) 0.4967(5) 0.065(3) Uiso 0.232(7) 1 d P C 2
O40B O 0.7927(18) 0.4958(17) 0.5159(13) 0.039(7) Uiso 0.232(7) 1 d P C 2
C41B C 0.608(3) 0.459(3) 0.4744(19) 0.077(11) Uiso 0.232(7) 1 d P C 2
C42B C 0.726(6) 0.350(5) 0.561(4) 0.10(3) Uiso 0.232(7) 1 d P C 2
S5 S 0.0334(3) 0.76335(15) 0.76076(17) 0.0485(11) Uani 0.662(9) 1 d PU D 1
O501 O -0.0479(6) 0.7008(5) 0.7414(4) 0.076(3) Uani 0.662(9) 1 d PU D 1
C501 C 0.0411(15) 0.8383(13) 0.6933(10) 0.039(4) Uani 0.662(9) 1 d PU D 1
H50A H -0.0160 0.8754 0.6889 0.059 Uiso 0.662(9) 1 calc PR D 1
H50B H 0.0462 0.8057 0.6505 0.059 Uiso 0.662(9) 1 calc PR D 1
H50C H 0.0972 0.8758 0.7026 0.059 Uiso 0.662(9) 1 calc PR D 1
C502 C -0.0059(18) 0.8308(17) 0.8215(14) 0.039(5) Uani 0.662(9) 1 d PU D 1
H50D H -0.0141 0.7964 0.8630 0.058 Uiso 0.662(9) 1 calc PR D 1
H50E H -0.0668 0.8568 0.8044 0.058 Uiso 0.662(9) 1 calc PR D 1
H50F H 0.0405 0.8780 0.8321 0.058 Uiso 0.662(9) 1 calc PR D 1
S5B S -0.0140(5) 0.7627(4) 0.7415(3) 0.0407(19) Uiso 0.338(9) 1 d P D 2
O50B O 0.0621(11) 0.6932(10) 0.7534(7) 0.061(5) Uiso 0.338(9) 1 d P D 2
C51B C 0.029(3) 0.849(3) 0.683(2) 0.038(10) Uiso 0.338(9) 1 d P D 2
C52B C -0.016(4) 0.843(4) 0.824(3) 0.046(13) Uiso 0.338(9) 1 d P D 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'
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
O3 Fe1 O2 108.79(15) . . ?
O3 Fe1 O1 97.22(15) . . ?
O2 Fe1 O1 153.87(14) . . ?
O3 Fe1 O81 100.30(14) . . ?
O2 Fe1 O81 84.00(13) . . ?
O1 Fe1 O81 89.03(14) . . ?
O3 Fe1 N1 91.92(15) . . ?
O2 Fe1 N1 86.27(14) . . ?
O1 Fe1 N1 95.56(14) . . ?
O81 Fe1 N1 166.33(14) . . ?
O3 Fe1 N2 170.33(15) . . ?
O2 Fe1 N2 78.30(14) . . ?
O1 Fe1 N2 76.18(14) . . ?
O81 Fe1 N2 86.79(14) . . ?
N1 Fe1 N2 81.83(14) . . ?
O3 Fe1 Fe2 7.48(10) . . ?
O2 Fe1 Fe2 104.90(10) . . ?
O1 Fe1 Fe2 101.23(10) . . ?
O81 Fe1 Fe2 106.52(10) . . ?
N1 Fe1 Fe2 85.26(11) . . ?
N2 Fe1 Fe2 166.49(10) . . ?
O3 Fe2 O41 100.21(15) . . ?
O3 Fe2 O42 105.33(15) . . ?
O41 Fe2 O42 154.01(14) . . ?
O3 Fe2 O82 98.48(14) . . ?
O41 Fe2 O82 83.90(14) . . ?
O42 Fe2 O82 87.64(14) . . ?
O3 Fe2 N41 92.92(15) . . ?
O41 Fe2 N41 96.28(14) . . ?
O42 Fe2 N41 87.24(14) . . ?
O82 Fe2 N41 168.39(15) . . ?
O3 Fe2 N42 173.44(15) . . ?
O41 Fe2 N42 76.45(14) . . ?
O42 Fe2 N42 78.58(14) . . ?
O82 Fe2 N42 86.85(14) . . ?
N41 Fe2 N42 81.92(14) . . ?
O3 Fe2 Fe1 7.45(10) . . ?
O41 Fe2 Fe1 102.70(10) . . ?
O42 Fe2 Fe1 103.24(10) . . ?
O82 Fe2 Fe1 105.66(10) . . ?
N41 Fe2 Fe1 85.67(11) . . ?
N42 Fe2 Fe1 167.37(10) . . ?
C6 O1 Fe1 118.8(3) . . ?
C26 O2 Fe1 119.4(3) . . ?
Fe1 O3 Fe2 165.1(2) . . ?
C46 O41 Fe2 117.2(3) . . ?
C66 O42 Fe2 120.6(3) . . ?
C4 N1 C2 110.0(4) . . ?
C4 N1 C1 110.5(4) . . ?
C2 N1 C1 104.1(4) . . ?
C4 N1 Fe1 110.4(3) . . ?
C2 N1 Fe1 105.2(3) . . ?
C1 N1 Fe1 116.3(3) . . ?
C25 N2 C3 113.3(4) . . ?
C25 N2 C5 114.5(4) . . ?
C3 N2 C5 110.9(4) . . ?
C25 N2 Fe1 107.0(3) . . ?
C3 N2 Fe1 105.3(3) . . ?
C5 N2 Fe1 104.9(3) . . ?
C44 N41 C42 109.3(4) . . ?
C44 N41 C41 111.4(4) . . ?
C42 N41 C41 104.3(4) . . ?
C44 N41 Fe2 109.1(3) . . ?
C42 N41 Fe2 105.8(3) . . ?
C41 N41 Fe2 116.5(3) . . ?
C45 N42 C65 114.9(4) . . ?
C45 N42 C43 110.3(4) . . ?
C65 N42 C43 113.1(4) . . ?
C45 N42 Fe2 104.5(3) . . ?
C65 N42 Fe2 107.6(3) . . ?
C43 N42 Fe2 105.6(3) . . ?
O81 S81 C82 106.1(2) . . ?
O81 S81 C81 102.6(2) . . ?
C82 S81 C81 98.7(3) . . ?
S81 O81 Fe1 120.95(19) . . ?
S81 C81 H81A 109.5 . . ?
S81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
S81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
S81 C82 H82A 109.5 . . ?
S81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
S81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O82 S82 C83 105.6(3) . . ?
O82 S82 C84 103.3(3) . . ?
C83 S82 C84 96.8(4) . . ?
O82 S82 H83E 128.2 . . ?
C83 S82 H83E 32.4 . . ?
C84 S82 H83E 108.8 . . ?
O82 S82 H84F 125.0 . . ?
C83 S82 H84F 109.0 . . ?
C84 S82 H84F 32.2 . . ?
H83E S82 H84F 102.8 . . ?
S82B O82 S82 57.8(8) . . ?
S82B O82 Fe2 139.2(8) . . ?
S82 O82 Fe2 126.4(2) . . ?
S82 C83 S82B 45.8(6) . . ?
S82 C83 H83A 109.5 . . ?
S82B C83 H83A 122.4 . . ?
S82 C83 H83B 109.5 . . ?
S82B C83 H83B 63.7 . . ?
H83A C83 H83B 109.5 . . ?
S82 C83 H83C 109.5 . . ?
S82B C83 H83C 127.1 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S82 C83 H83D 123.4 . . ?
S82B C83 H83D 109.2 . . ?
H83A C83 H83D 31.6 . . ?
H83B C83 H83D 77.9 . . ?
H83C C83 H83D 120.7 . . ?
S82 C83 H83E 64.1 . . ?
S82B C83 H83E 109.9 . . ?
H83A C83 H83E 77.9 . . ?
H83B C83 H83E 172.0 . . ?
H83C C83 H83E 69.9 . . ?
H83D C83 H83E 109.5 . . ?
S82 C83 H83F 126.1 . . ?
S82B C83 H83F 109.3 . . ?
H83A C83 H83F 121.7 . . ?
H83B C83 H83F 69.8 . . ?
H83C C83 H83F 39.7 . . ?
H83D C83 H83F 109.5 . . ?
H83E C83 H83F 109.5 . . ?
S82 C84 S82B 45.5(6) . . ?
S82 C84 H84A 109.7 . . ?
S82B C84 H84A 122.6 . . ?
S82 C84 H84B 109.4 . . ?
S82B C84 H84B 126.9 . . ?
H84A C84 H84B 109.5 . . ?
S82 C84 H84C 109.3 . . ?
S82B C84 H84C 63.8 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
S82 C84 H84D 123.5 . . ?
S82B C84 H84D 109.1 . . ?
H84A C84 H84D 31.9 . . ?
H84B C84 H84D 121.0 . . ?
H84C C84 H84D 77.6 . . ?
S82 C84 H84E 125.8 . . ?
S82B C84 H84E 109.1 . . ?
H84A C84 H84E 121.7 . . ?
H84B C84 H84E 39.8 . . ?
H84C C84 H84E 69.7 . . ?
H84D C84 H84E 109.5 . . ?
S82 C84 H84F 64.7 . . ?
S82B C84 H84F 110.2 . . ?
H84A C84 H84F 77.6 . . ?
H84B C84 H84F 69.8 . . ?
H84C C84 H84F 172.4 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?
O82 S82B C83 110.8(11) . . ?
O82 S82B C84 107.9(11) . . ?
C83 S82B C84 94.9(9) . . ?
O82 S82B H83B 130.2 . . ?
C83 S82B H83B 32.7 . . ?
C84 S82B H83B 107.6 . . ?
O82 S82B H84C 126.5 . . ?
C83 S82B H84C 107.4 . . ?
C84 S82B H84C 32.4 . . ?
H83B S82B H84C 101.9 . . ?
N1 C1 C41 120.6(4) . . ?
N1 C1 H1A 107.2 . . ?
C41 C1 H1A 107.2 . . ?
N1 C1 H1B 107.2 . . ?
C41 C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
N1 C2 C3 111.7(4) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 111.7(4) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.0(4) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O6 C6 O1 125.4(5) . . ?
O6 C6 C5 118.4(5) . . ?
O1 C6 C5 116.1(4) . . ?
N2 C25 C26 112.6(4) . . ?
N2 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
O26 C26 O2 125.4(5) . . ?
O26 C26 C25 117.3(5) . . ?
O2 C26 C25 117.3(4) . . ?
N41 C41 C1 120.3(4) . . ?
N41 C41 H41A 107.2 . . ?
C1 C41 H41A 107.2 . . ?
N41 C41 H41B 107.2 . . ?
C1 C41 H41B 107.2 . . ?
H41A C41 H41B 106.9 . . ?
N41 C42 C43 112.3(4) . . ?
N41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
N42 C43 C42 110.7(4) . . ?
N42 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 C46 110.5(4) . . ?
N42 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N42 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O46 C46 O41 125.3(5) . . ?
O46 C46 C45 118.6(5) . . ?
O41 C46 C45 116.1(4) . . ?
N42 C65 C66 112.9(4) . . ?
N42 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
N42 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
O66 C66 O42 125.9(5) . . ?
O66 C66 C65 117.7(5) . . ?
O42 C66 C65 116.5(4) . . ?
O301 S3 C302 109.7(7) . . ?
O301 S3 C301 108.6(6) . . ?
C302 S3 C301 101.1(7) . . ?
O32A S3A C32B 143.3(19) . . ?
O32A S3A C31B 114.9(13) . . ?
C32B S3A C31B 97.6(14) . . ?
O401 S4 C401 107.9(4) . . ?
O401 S4 C402 108.9(6) . . ?
C401 S4 C402 98.6(6) . . ?
O40B S4B C42B 112(3) . . ?
O40B S4B C41B 107.2(16) . . ?
C42B S4B C41B 105(3) . . ?
O501 S5 C501 108.0(8) . . ?
O501 S5 C502 105.3(10) . . ?
C501 S5 C502 100.7(11) . . ?
O50B S5B C51B 108.7(14) . . ?
O50B S5B C52B 110.5(17) . . ?
C51B S5B C52B 96(2) . . ?
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 O3 1.783(3) . ?
Fe1 O2 2.028(3) . ?
Fe1 O1 2.027(3) . ?
Fe1 O81 2.094(3) . ?
Fe1 N1 2.228(4) . ?
Fe1 N2 2.257(4) . ?
Fe1 Fe2 3.5409(11) . ?
Fe2 O3 1.788(3) . ?
Fe2 O41 2.015(3) . ?
Fe2 O42 2.020(3) . ?
Fe2 O82 2.100(3) . ?
Fe2 N41 2.223(4) . ?
Fe2 N42 2.247(4) . ?
O1 C6 1.292(6) . ?
O2 C26 1.294(6) . ?
O6 C6 1.238(6) . ?
O26 C26 1.232(6) . ?
O41 C46 1.292(6) . ?
O42 C66 1.297(6) . ?
O46 C46 1.227(6) . ?
O66 C66 1.219(6) . ?
N1 C4 1.480(6) . ?
N1 C2 1.496(6) . ?
N1 C1 1.515(6) . ?
N2 C25 1.475(6) . ?
N2 C3 1.478(6) . ?
N2 C5 1.481(6) . ?
N41 C44 1.476(6) . ?
N41 C42 1.500(6) . ?
N41 C41 1.504(6) . ?
N42 C45 1.475(6) . ?
N42 C65 1.480(6) . ?
N42 C43 1.495(6) . ?
S81 O81 1.538(3) . ?
S81 C82 1.768(6) . ?
S81 C81 1.799(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
S82 O82 1.506(4) . ?
S82 C83 1.779(6) . ?
S82 C84 1.788(6) . ?
S82 H83E 1.6107 . ?
S82 H84F 1.6288 . ?
O82 S82B 1.368(14) . ?
C83 S82B 1.80(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9801 . ?
C83 H83D 0.9600 . ?
C83 H83E 0.9601 . ?
C83 H83F 0.9600 . ?
C84 S82B 1.819(19) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9799 . ?
C84 H84D 0.9599 . ?
C84 H84E 0.9600 . ?
C84 H84F 0.9600 . ?
S82B H83B 1.6268 . ?
S82B H84C 1.6422 . ?
C1 C41 1.529(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.513(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.541(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C25 C26 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.539(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C65 C66 1.538(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
S3 O301 1.480(8) . ?
S3 C302 1.703(12) . ?
S3 C301 1.719(13) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
S3A O32A 1.312(15) . ?
S3A C32B 1.708(18) . ?
S3A C31B 1.908(15) . ?
S4 O401 1.496(7) . ?
S4 C401 1.757(9) . ?
S4 C402 1.775(14) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C402 H40D 0.9800 . ?
C402 H40E 0.9800 . ?
C402 H40F 0.9800 . ?
S4B O40B 1.47(3) . ?
S4B C42B 1.63(7) . ?
S4B C41B 1.89(4) . ?
S5 O501 1.512(9) . ?
S5 C501 1.75(2) . ?
S5 C502 1.70(3) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C502 H50D 0.9800 . ?
C502 H50E 0.9800 . ?
C502 H50F 0.9800 . ?
S5B O50B 1.508(17) . ?
S5B C51B 1.87(5) . ?
S5B C52B 2.03(6) . ?
