#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/93/4319354.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_4319354
loop_
_publ_author_name
'Otto Knoesen'
'Philippus L. Wessels'
'Helmar Görls'
'Simon Lotz'
_publ_contact_author
;
                Lotz, Simon
                Department of Chemistry
                University of Pretoria
                0002 Pretoria
                South Africa
;
_publ_contact_author_email       'slotz@nsnper1.up.ac.za '
_publ_contact_author_fax         'Int + 27 - 12 3625297 '
_publ_contact_author_phone       'Int + 27 - 12 4202800 '
_publ_section_title
;
 Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V)
 Complex in Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1199
_journal_page_last               1205
_journal_paper_doi               10.1021/ic000746y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H40 Fe2 N2 O2'
_chemical_formula_weight         572.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 98.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.616(3)
_cell_length_b                   10.551(2)
_cell_length_c                   28.274(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5494.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10573
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.7227
_exptl_absorpt_correction_T_min  0.6832
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          1.510
_refine_ls_shift/su_mean         0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5487
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000746y_1.cif
_cod_data_source_block           fo607
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4319354
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.39949(3) 0.29364(6) 0.472412(18) 0.02832(15) Uani 1 1 d . . .
Fe2A Fe 0.26489(3) 0.46890(6) 0.24480(2) 0.03791(17) Uani 1 1 d . . .
O1A O 0.3379(5) -0.1635(5) 0.21429(18) 0.073(3) Uani 0.798(14) 1 d P A 1
H1AC H 0.3100 -0.1276 0.2310 0.110 Uiso 0.798(14) 1 calc PR A 1
O1AA O 0.4091(18) -0.1583(17) 0.2228(5) 0.065(12) Uani 0.202(14) 1 d P A 2
H1AD H 0.4107 -0.2285 0.2090 0.097 Uiso 0.202(14) 1 calc PR A 2
O2A O 0.3600(2) -0.1398(4) 0.31438(15) 0.0578(11) Uani 1 1 d . . .
H2AA H 0.359(4) -0.076(6) 0.305(2) 0.12(3) Uiso 1 1 d . . .
N1A N 0.37582(17) 0.0904(3) 0.25535(10) 0.0301(8) Uani 1 1 d . . .
N2A N 0.44833(17) 0.0580(3) 0.35167(10) 0.0282(8) Uani 1 1 d . . .
C1A C 0.4527(2) 0.1247(4) 0.26754(13) 0.0332(10) Uani 1 1 d . . .
H1AA H 0.4621 0.2017 0.2494 0.040 Uiso 1 1 calc R . .
H1AB H 0.4827 0.0554 0.2572 0.040 Uiso 1 1 calc R . .
C2A C 0.4763(2) 0.1495(4) 0.32042(13) 0.0318(10) Uani 1 1 d . . .
H2AB H 0.5300 0.1486 0.3269 0.038 Uiso 1 1 calc R . .
H2AC H 0.4599 0.2352 0.3282 0.038 Uiso 1 1 calc R . .
C3A C 0.4780(2) -0.0704(4) 0.34836(14) 0.0373(11) Uani 1 1 d . . .
H3AA H 0.5181 -0.0844 0.3749 0.045 Uiso 1 1 calc R . .
H3AB H 0.4977 -0.0799 0.3178 0.045 Uiso 1 1 calc R . .
C4A C 0.4190(2) -0.1665(4) 0.35088(15) 0.0419(11) Uani 1 1 d . . .
H4AA H 0.4015 -0.1577 0.3825 0.050 Uiso 1 1 calc R . .
C5A C 0.4430(3) -0.3015(4) 0.34578(14) 0.0510(13) Uani 1 1 d . . .
H5AA H 0.4021 -0.3588 0.3479 0.077 Uiso 1 1 calc R . .
H5AB H 0.4827 -0.3213 0.3714 0.077 Uiso 1 1 calc R . .
H5AC H 0.4598 -0.3123 0.3147 0.077 Uiso 1 1 calc R . .
C6A C 0.3588(2) 0.0557(4) 0.20436(13) 0.0408(11) Uani 1 1 d . A .
H6AA H 0.3067 0.0729 0.1935 0.049 Uiso 1 1 calc R . .
H6AB H 0.3872 0.1111 0.1857 0.049 Uiso 1 1 calc R . .
C7A C 0.3738(4) -0.0771(5) 0.19344(17) 0.0725(19) Uani 1 1 d . . .
H7AA H 0.4266 -0.0918 0.2047 0.087 Uiso 0.798(14) 1 calc PR A 1
H7AB H 0.3248 -0.1083 0.1985 0.087 Uiso 0.202(14) 1 calc PR A 2
C8A C 0.3616(3) -0.1012(5) 0.14020(16) 0.0763(19) Uani 1 1 d . A .
H8AA H 0.3727 -0.1900 0.1340 0.114 Uiso 1 1 calc R . .
H8AB H 0.3933 -0.0459 0.1246 0.114 Uiso 1 1 calc R . .
H8AC H 0.3108 -0.0835 0.1274 0.114 Uiso 1 1 calc R . .
C9A C 0.4568(2) 0.1005(4) 0.40158(13) 0.0335(10) Uani 1 1 d . . .
H9AA H 0.5086 0.1205 0.4124 0.040 Uiso 1 1 calc R . .
H9AB H 0.4428 0.0306 0.4218 0.040 Uiso 1 1 calc R . .
C10A C 0.3265(2) 0.1900(4) 0.26844(14) 0.0332(10) Uani 1 1 d . . .
H10A H 0.3360 0.2021 0.3035 0.040 Uiso 1 1 calc R . .
H10B H 0.2759 0.1596 0.2603 0.040 Uiso 1 1 calc R . .
C11A C 0.4122(2) 0.2137(4) 0.40831(12) 0.0279(9) Uani 1 1 d . . .
C12A C 0.3376(2) 0.2145(4) 0.41446(13) 0.0339(10) Uani 1 1 d . . .
H12A H 0.3065 0.1374 0.4153 0.041 Uiso 1 1 calc R . .
C13A C 0.3148(2) 0.3403(5) 0.42084(13) 0.0398(11) Uani 1 1 d . . .
H13A H 0.2652 0.3679 0.4262 0.048 Uiso 1 1 calc R . .
C14A C 0.3752(2) 0.4197(4) 0.41805(13) 0.0411(11) Uani 1 1 d . . .
H14A H 0.3759 0.5141 0.4213 0.049 Uiso 1 1 calc R . .
C15A C 0.4347(2) 0.3432(4) 0.41045(12) 0.0331(10) Uani 1 1 d . . .
H15A H 0.4845 0.3744 0.4073 0.040 Uiso 1 1 calc R . .
C16A C 0.4569(2) 0.1864(5) 0.52428(13) 0.0382(11) Uani 1 1 d . . .
H16A H 0.4834 0.1062 0.5193 0.046 Uiso 1 1 calc R . .
C17A C 0.3837(2) 0.1962(5) 0.53260(14) 0.0431(12) Uani 1 1 d . . .
H17A H 0.3493 0.1241 0.5342 0.052 Uiso 1 1 calc R . .
C18A C 0.3681(2) 0.3260(5) 0.53769(13) 0.0408(12) Uani 1 1 d . . .
H18A H 0.3204 0.3620 0.5434 0.049 Uiso 1 1 calc R . .
C19A C 0.4313(2) 0.3966(5) 0.53300(13) 0.0400(11) Uani 1 1 d . . .
H19A H 0.4364 0.4909 0.5350 0.048 Uiso 1 1 calc R . .
C20A C 0.4858(2) 0.3100(5) 0.52492(13) 0.0414(12) Uani 1 1 d . . .
H20A H 0.5364 0.3324 0.5202 0.050 Uiso 1 1 calc R . .
C21A C 0.3327(2) 0.3176(4) 0.24464(14) 0.0303(9) Uani 1 1 d . . .
C22A C 0.3708(2) 0.4244(4) 0.26579(16) 0.0366(10) Uani 1 1 d . . .
H22A H 0.3970 0.4291 0.2992 0.044 Uiso 1 1 calc R . .
C23A C 0.3646(2) 0.5235(4) 0.23195(17) 0.0451(12) Uani 1 1 d . . .
H23A H 0.3858 0.6102 0.2372 0.054 Uiso 1 1 calc R . .
C24A C 0.3236(3) 0.4790(5) 0.18976(16) 0.0482(12) Uani 1 1 d . . .
H24A H 0.3104 0.5288 0.1597 0.058 Uiso 1 1 calc R . .
C25A C 0.3038(2) 0.3511(4) 0.19717(15) 0.0425(11) Uani 1 1 d . . .
H25A H 0.2741 0.2953 0.1733 0.051 Uiso 1 1 calc R . .
C26A C 0.1785(3) 0.4236(5) 0.2772(2) 0.0651(16) Uani 1 1 d . . .
H26A H 0.1686 0.3377 0.2898 0.078 Uiso 1 1 calc R . .
C27A C 0.2197(3) 0.5197(7) 0.3036(2) 0.0731(18) Uani 1 1 d . . .
H27A H 0.2429 0.5154 0.3377 0.088 Uiso 1 1 calc R . .
C28A C 0.2206(3) 0.6235(6) 0.2718(3) 0.0753(19) Uani 1 1 d . . .
H28A H 0.2457 0.7064 0.2796 0.090 Uiso 1 1 calc R . .
C29A C 0.1809(3) 0.5902(7) 0.2278(3) 0.087(2) Uani 1 1 d . . .
H29A H 0.1724 0.6451 0.1987 0.104 Uiso 1 1 calc R . .
C30A C 0.1552(3) 0.4651(7) 0.2314(3) 0.081(2) Uani 1 1 d . . .
H30A H 0.1251 0.4160 0.2055 0.097 Uiso 1 1 calc R . .
Fe1B Fe 0.10433(3) -0.00680(6) 0.283403(18) 0.02959(15) Uani 1 1 d . . .
Fe2B Fe 0.24100(3) -0.18217(6) 0.50436(2) 0.03098(16) Uani 1 1 d . . .
O1B O 0.1851(3) 0.4516(4) 0.53143(16) 0.0525(16) Uani 0.711(6) 1 d P B 1
H1BC H 0.2106 0.4073 0.5156 0.079 Uiso 0.711(6) 1 calc PR B 1
O1BB O 0.0946(6) 0.4500(10) 0.5273(3) 0.049(4) Uani 0.289(6) 1 d P B 2
H1BD H 0.0985 0.5255 0.5368 0.073 Uiso 0.289(6) 1 calc PR B 2
O2B O 0.13941(19) 0.4238(4) 0.43515(15) 0.0555(11) Uani 1 1 d . . .
H2OB H 0.144(3) 0.357(5) 0.4402(19) 0.06(2) Uiso 1 1 d . . .
N1B N 0.13207(16) 0.1968(3) 0.49681(10) 0.0254(7) Uani 1 1 d . . .
N2B N 0.04910(16) 0.2239(3) 0.40338(10) 0.0259(7) Uani 1 1 d . . .
C1B C 0.05407(18) 0.1652(4) 0.48905(12) 0.0262(9) Uani 1 1 d . . .
H1BA H 0.0264 0.2377 0.4993 0.031 Uiso 1 1 calc R . .
H1BB H 0.0458 0.0916 0.5093 0.031 Uiso 1 1 calc R . .
C2B C 0.02509(19) 0.1339(4) 0.43721(12) 0.0267(9) Uani 1 1 d . . .
H2BB H 0.0414 0.0477 0.4298 0.032 Uiso 1 1 calc R . .
H2BC H -0.0286 0.1333 0.4331 0.032 Uiso 1 1 calc R . .
C3B C 0.0196(2) 0.3524(4) 0.40536(13) 0.0302(9) Uani 1 1 d . . .
H3BA H 0.0020 0.3657 0.4364 0.036 Uiso 1 1 calc R . .
H3BB H -0.0218 0.3638 0.3795 0.036 Uiso 1 1 calc R . .
C4B C 0.0785(2) 0.4477(4) 0.39962(15) 0.0383(11) Uani 1 1 d . . .
H4BA H 0.0936 0.4362 0.3674 0.046 Uiso 1 1 calc R . .
C5B C 0.0554(3) 0.5830(4) 0.40449(16) 0.0534(13) Uani 1 1 d . . .
H5BA H 0.0958 0.6396 0.4004 0.080 Uiso 1 1 calc R . .
H5BB H 0.0415 0.5959 0.4363 0.080 Uiso 1 1 calc R . .
H5BC H 0.0139 0.6017 0.3800 0.080 Uiso 1 1 calc R . .
C6B C 0.1542(2) 0.2372(4) 0.54643(13) 0.0307(10) Uani 1 1 d . B .
H6BA H 0.2056 0.2138 0.5563 0.037 Uiso 1 1 calc R . .
H6BB H 0.1248 0.1906 0.5673 0.037 Uiso 1 1 calc R . .
C7B C 0.1456(3) 0.3777(5) 0.55415(15) 0.0471(13) Uani 1 1 d . . .
H7BA H 0.0936 0.3995 0.5431 0.057 Uiso 0.711(6) 1 calc PR B 1
H7BB H 0.1906 0.4102 0.5429 0.057 Uiso 0.289(6) 1 calc PR B 2
C8B C 0.1615(3) 0.4107(5) 0.60642(16) 0.0749(18) Uani 1 1 d . B .
H8BA H 0.1555 0.5021 0.6105 0.112 Uiso 1 1 calc R . .
H8BB H 0.2115 0.3864 0.6189 0.112 Uiso 1 1 calc R . .
H8BC H 0.1278 0.3649 0.6239 0.112 Uiso 1 1 calc R . .
C9B C 0.0375(2) 0.1751(4) 0.35405(12) 0.0333(10) Uani 1 1 d . . .
H9BA H 0.0472 0.2438 0.3320 0.040 Uiso 1 1 calc R . .
H9BB H -0.0139 0.1494 0.3456 0.040 Uiso 1 1 calc R . .
C10B C 0.1781(2) 0.0958(4) 0.48227(13) 0.0269(9) Uani 1 1 d . . .
H10C H 0.2291 0.1253 0.4878 0.032 Uiso 1 1 calc R . .
H10D H 0.1648 0.0822 0.4475 0.032 Uiso 1 1 calc R . .
C11B C 0.0853(2) 0.0642(4) 0.34737(12) 0.0309(10) Uani 1 1 d . . .
C12B C 0.0658(2) -0.0643(4) 0.34338(13) 0.0365(11) Uani 1 1 d . . .
H12B H 0.0161 -0.0989 0.3446 0.044 Uiso 1 1 calc R . .
C13B C 0.1275(3) -0.1370(5) 0.33616(14) 0.0471(12) Uani 1 1 d . . .
H13B H 0.1291 -0.2311 0.3320 0.056 Uiso 1 1 calc R . .
C14B C 0.1861(2) -0.0526(5) 0.33648(13) 0.0451(13) Uani 1 1 d . . .
H14B H 0.2367 -0.0763 0.3320 0.054 Uiso 1 1 calc R . .
C15B C 0.1608(2) 0.0726(5) 0.34344(12) 0.0364(11) Uani 1 1 d . . .
H15B H 0.1904 0.1520 0.3449 0.044 Uiso 1 1 calc R . .
C16B C 0.0486(3) 0.0988(5) 0.23005(13) 0.0477(13) Uani 1 1 d . . .
H16B H 0.0192 0.1762 0.2343 0.057 Uiso 1 1 calc R . .
C17B C 0.0229(2) -0.0268(5) 0.22750(14) 0.0487(14) Uani 1 1 d . . .
H17B H -0.0280 -0.0544 0.2296 0.058 Uiso 1 1 calc R . .
C18B C 0.0816(2) -0.1071(5) 0.22195(13) 0.0423(12) Uani 1 1 d . . .
H18B H 0.0798 -0.2016 0.2191 0.051 Uiso 1 1 calc R . .
C19B C 0.1434(2) -0.0300(5) 0.22059(13) 0.0400(12) Uani 1 1 d . . .
H19B H 0.1931 -0.0604 0.2168 0.048 Uiso 1 1 calc R . .
C20B C 0.1227(3) 0.0963(5) 0.22533(14) 0.0451(12) Uani 1 1 d . . .
H20B H 0.1553 0.1718 0.2258 0.054 Uiso 1 1 calc R . .
C21B C 0.1741(2) -0.0300(4) 0.50711(14) 0.0317(10) Uani 1 1 d . . .
C22B C 0.2089(3) -0.0621(5) 0.55368(14) 0.0435(12) Uani 1 1 d . . .
H22B H 0.2412 -0.0056 0.5758 0.052 Uiso 1 1 calc R . .
C23B C 0.1898(3) -0.1894(5) 0.56300(18) 0.0580(15) Uani 1 1 d . . .
H23B H 0.2066 -0.2380 0.5929 0.070 Uiso 1 1 calc R . .
C24B C 0.1446(3) -0.2355(5) 0.5232(2) 0.0585(15) Uani 1 1 d . . .
H24B H 0.1232 -0.3225 0.5197 0.070 Uiso 1 1 calc R . .
C25B C 0.1338(2) -0.1378(4) 0.48837(17) 0.0417(11) Uani 1 1 d . . .
H25B H 0.1037 -0.1440 0.4561 0.050 Uiso 1 1 calc R . .
C26B C 0.3353(4) -0.1404(6) 0.4818(4) 0.092(3) Uani 1 1 d . . .
H26B H 0.3581 -0.0545 0.4816 0.111 Uiso 1 1 calc R . .
C27B C 0.3457(3) -0.2246(12) 0.5173(2) 0.099(3) Uani 1 1 d . . .
H27B H 0.3780 -0.2130 0.5485 0.119 Uiso 1 1 calc R . .
C28B C 0.3095(5) -0.3261(7) 0.5037(5) 0.118(4) Uani 1 1 d . . .
H28B H 0.3087 -0.4045 0.5235 0.142 Uiso 1 1 calc R . .
C29B C 0.2745(4) -0.3127(12) 0.4618(4) 0.133(5) Uani 1 1 d . . .
H29B H 0.2434 -0.3784 0.4435 0.159 Uiso 1 1 calc R . .
C30B C 0.2894(5) -0.1942(12) 0.4454(2) 0.111(4) Uani 1 1 d . . .
H30B H 0.2723 -0.1573 0.4132 0.133 Uiso 1 1 calc R . .
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'
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
C15A Fe1A C16A 124.48(17) . . ?
C15A Fe1A C20A 106.83(17) . . ?
C16A Fe1A C20A 40.61(17) . . ?
C15A Fe1A C14A 40.69(15) . . ?
C16A Fe1A C14A 161.23(18) . . ?
C20A Fe1A C14A 124.23(19) . . ?
C15A Fe1A C12A 68.10(17) . . ?
C16A Fe1A C12A 121.95(19) . . ?
C20A Fe1A C12A 156.45(18) . . ?
C14A Fe1A C12A 67.87(18) . . ?
C15A Fe1A C18A 155.28(19) . . ?
C16A Fe1A C18A 68.30(17) . . ?
C20A Fe1A C18A 67.97(17) . . ?
C14A Fe1A C18A 120.79(19) . . ?
C12A Fe1A C18A 126.27(17) . . ?
C15A Fe1A C19A 119.82(18) . . ?
C16A Fe1A C19A 68.42(18) . . ?
C20A Fe1A C19A 40.48(16) . . ?
C14A Fe1A C19A 106.94(18) . . ?
C12A Fe1A C19A 162.29(17) . . ?
C18A Fe1A C19A 40.50(16) . . ?
C15A Fe1A C11A 41.07(15) . . ?
C16A Fe1A C11A 107.13(17) . . ?
C20A Fe1A C11A 120.17(16) . . ?
C14A Fe1A C11A 68.97(17) . . ?
C12A Fe1A C11A 40.82(14) . . ?
C18A Fe1A C11A 162.72(18) . . ?
C19A Fe1A C11A 155.06(17) . . ?
C15A Fe1A C17A 162.27(18) . . ?
C16A Fe1A C17A 40.78(16) . . ?
C20A Fe1A C17A 68.17(18) . . ?
C14A Fe1A C17A 156.17(18) . . ?
C12A Fe1A C17A 109.25(18) . . ?
C18A Fe1A C17A 40.41(17) . . ?
C19A Fe1A C17A 68.21(18) . . ?
C11A Fe1A C17A 125.41(18) . . ?
C15A Fe1A C13A 68.56(17) . . ?
C16A Fe1A C13A 156.87(19) . . ?
C20A Fe1A C13A 161.2(2) . . ?
C14A Fe1A C13A 40.58(16) . . ?
C12A Fe1A C13A 40.47(16) . . ?
C18A Fe1A C13A 108.15(17) . . ?
C19A Fe1A C13A 124.70(18) . . ?
C11A Fe1A C13A 69.12(16) . . ?
C17A Fe1A C13A 121.65(18) . . ?
C26A Fe2A C30A 39.8(2) . . ?
C26A Fe2A C29A 67.6(2) . . ?
C30A Fe2A C29A 40.8(2) . . ?
C26A Fe2A C28A 68.0(2) . . ?
C30A Fe2A C28A 68.4(3) . . ?
C29A Fe2A C28A 40.4(2) . . ?
C26A Fe2A C23A 163.5(2) . . ?
C30A Fe2A C23A 153.9(2) . . ?
C29A Fe2A C23A 118.3(2) . . ?
C28A Fe2A C23A 105.8(2) . . ?
C26A Fe2A C22A 128.0(2) . . ?
C30A Fe2A C22A 164.1(2) . . ?
C29A Fe2A C22A 154.2(3) . . ?
C28A Fe2A C22A 120.5(2) . . ?
C23A Fe2A C22A 40.71(16) . . ?
C26A Fe2A C24A 155.9(2) . . ?
C30A Fe2A C24A 119.9(2) . . ?
C29A Fe2A C24A 105.5(2) . . ?
C28A Fe2A C24A 122.7(2) . . ?
C23A Fe2A C24A 40.38(17) . . ?
C22A Fe2A C24A 68.16(18) . . ?
C26A Fe2A C21A 110.5(2) . . ?
C30A Fe2A C21A 126.4(2) . . ?
C29A Fe2A C21A 162.4(3) . . ?
C28A Fe2A C21A 156.7(2) . . ?
C23A Fe2A C21A 68.74(18) . . ?
C22A Fe2A C21A 40.76(15) . . ?
C24A Fe2A C21A 68.67(17) . . ?
C26A Fe2A C25A 122.5(2) . . ?
C30A Fe2A C25A 108.0(2) . . ?
C29A Fe2A C25A 124.3(3) . . ?
C28A Fe2A C25A 160.3(2) . . ?
C23A Fe2A C25A 68.44(19) . . ?
C22A Fe2A C25A 68.24(17) . . ?
C24A Fe2A C25A 40.91(17) . . ?
C21A Fe2A C25A 40.66(15) . . ?
C26A Fe2A C27A 40.8(2) . . ?
C30A Fe2A C27A 68.5(3) . . ?
C29A Fe2A C27A 68.4(3) . . ?
C28A Fe2A C27A 40.8(2) . . ?
C23A Fe2A C27A 124.6(2) . . ?
C22A Fe2A C27A 108.7(2) . . ?
C24A Fe2A C27A 160.4(2) . . ?
C21A Fe2A C27A 122.5(2) . . ?
C25A Fe2A C27A 157.7(2) . . ?
C1A N1A C6A 110.8(3) . . ?
C1A N1A C10A 112.7(3) . . ?
C6A N1A C10A 111.6(3) . . ?
C2A N2A C9A 112.6(3) . . ?
C2A N2A C3A 113.7(3) . . ?
C9A N2A C3A 110.7(3) . . ?
N1A C1A C2A 114.0(3) . . ?
N2A C2A C1A 114.0(3) . . ?
N2A C3A C4A 109.5(3) . . ?
O2A C4A C5A 109.1(4) . . ?
O2A C4A C3A 108.9(4) . . ?
C5A C4A C3A 113.8(4) . . ?
C7A C6A N1A 114.9(4) . . ?
O1AA C7A O1A 60.1(13) . . ?
O1AA C7A C6A 126.0(8) . . ?
O1A C7A C6A 116.1(6) . . ?
O1AA C7A C8A 120.8(8) . . ?
O1A C7A C8A 108.4(6) . . ?
C6A C7A C8A 111.4(4) . . ?
N2A C9A C11A 112.7(3) . . ?
N1A C10A C21A 115.5(3) . . ?
C12A C11A C15A 106.0(4) . . ?
C12A C11A C9A 126.5(4) . . ?
C15A C11A C9A 127.5(4) . . ?
C12A C11A Fe1A 69.5(2) . . ?
C15A C11A Fe1A 68.8(2) . . ?
C9A C11A Fe1A 125.8(3) . . ?
C13A C12A C11A 109.7(4) . . ?
C13A C12A Fe1A 70.0(2) . . ?
C11A C12A Fe1A 69.7(2) . . ?
C14A C13A C12A 107.0(4) . . ?
C14A C13A Fe1A 69.2(2) . . ?
C12A C13A Fe1A 69.5(2) . . ?
C15A C14A C13A 108.5(4) . . ?
C15A C14A Fe1A 69.4(2) . . ?
C13A C14A Fe1A 70.2(2) . . ?
C14A C15A C11A 108.8(4) . . ?
C14A C15A Fe1A 69.9(2) . . ?
C11A C15A Fe1A 70.1(2) . . ?
C20A C16A C17A 107.7(4) . . ?
C20A C16A Fe1A 69.7(2) . . ?
C17A C16A Fe1A 70.2(2) . . ?
C18A C17A C16A 107.7(4) . . ?
C18A C17A Fe1A 69.7(3) . . ?
C16A C17A Fe1A 69.0(2) . . ?
C17A C18A C19A 108.4(4) . . ?
C17A C18A Fe1A 69.9(2) . . ?
C19A C18A Fe1A 69.7(2) . . ?
C20A C19A C18A 107.6(4) . . ?
C20A C19A Fe1A 69.3(2) . . ?
C18A C19A Fe1A 69.8(2) . . ?
C19A C20A C16A 108.7(4) . . ?
C19A C20A Fe1A 70.2(2) . . ?
C16A C20A Fe1A 69.6(2) . . ?
C22A C21A C25A 107.5(4) . . ?
C22A C21A C10A 125.8(4) . . ?
C25A C21A C10A 126.8(4) . . ?
C22A C21A Fe2A 69.4(2) . . ?
C25A C21A Fe2A 69.9(2) . . ?
C10A C21A Fe2A 127.4(3) . . ?
C23A C22A C21A 108.4(4) . . ?
C23A C22A Fe2A 69.5(2) . . ?
C21A C22A Fe2A 69.9(2) . . ?
C24A C23A C22A 108.1(4) . . ?
C24A C23A Fe2A 70.0(3) . . ?
C22A C23A Fe2A 69.8(2) . . ?
C23A C24A C25A 108.2(4) . . ?
C23A C24A Fe2A 69.6(3) . . ?
C25A C24A Fe2A 69.9(3) . . ?
C21A C25A C24A 107.8(4) . . ?
C21A C25A Fe2A 69.5(2) . . ?
C24A C25A Fe2A 69.1(3) . . ?
C30A C26A C27A 109.9(6) . . ?
C30A C26A Fe2A 70.2(3) . . ?
C27A C26A Fe2A 70.3(3) . . ?
C26A C27A C28A 106.0(6) . . ?
C26A C27A Fe2A 68.8(3) . . ?
C28A C27A Fe2A 69.1(3) . . ?
C29A C28A C27A 108.4(6) . . ?
C29A C28A Fe2A 69.7(3) . . ?
C27A C28A Fe2A 70.1(3) . . ?
C28A C29A C30A 108.2(6) . . ?
C28A C29A Fe2A 69.9(3) . . ?
C30A C29A Fe2A 69.5(3) . . ?
C26A C30A C29A 107.6(6) . . ?
C26A C30A Fe2A 70.0(3) . . ?
C29A C30A Fe2A 69.6(3) . . ?
C18B Fe1B C13B 105.8(2) . . ?
C18B Fe1B C12B 120.38(19) . . ?
C13B Fe1B C12B 40.99(16) . . ?
C18B Fe1B C19B 40.80(16) . . ?
C13B Fe1B C19B 119.82(19) . . ?
C12B Fe1B C19B 155.6(2) . . ?
C18B Fe1B C16B 68.26(19) . . ?
C13B Fe1B C16B 161.4(2) . . ?
C12B Fe1B C16B 125.46(18) . . ?
C19B Fe1B C16B 68.02(18) . . ?
C18B Fe1B C11B 155.89(17) . . ?
C13B Fe1B C11B 69.01(18) . . ?
C12B Fe1B C11B 40.44(16) . . ?
C19B Fe1B C11B 162.30(19) . . ?
C16B Fe1B C11B 108.76(18) . . ?
C18B Fe1B C14B 123.31(19) . . ?
C13B Fe1B C14B 40.53(17) . . ?
C12B Fe1B C14B 68.24(18) . . ?
C19B Fe1B C14B 107.01(17) . . ?
C16B Fe1B C14B 157.4(2) . . ?
C11B Fe1B C14B 68.90(16) . . ?
C18B Fe1B C17B 40.61(17) . . ?
C13B Fe1B C17B 123.7(2) . . ?
C12B Fe1B C17B 107.72(19) . . ?
C19B Fe1B C17B 68.22(17) . . ?
C16B Fe1B C17B 40.47(18) . . ?
C11B Fe1B C17B 121.47(17) . . ?
C14B Fe1B C17B 160.2(2) . . ?
C18B Fe1B C20B 68.09(19) . . ?
C13B Fe1B C20B 155.65(19) . . ?
C12B Fe1B C20B 162.56(19) . . ?
C19B Fe1B C20B 40.22(17) . . ?
C16B Fe1B C20B 40.36(17) . . ?
C11B Fe1B C20B 126.15(19) . . ?
C14B Fe1B C20B 121.72(19) . . ?
C17B Fe1B C20B 67.89(19) . . ?
C18B Fe1B C15B 160.97(18) . . ?
C13B Fe1B C15B 68.77(19) . . ?
C12B Fe1B C15B 68.26(18) . . ?
C19B Fe1B C15B 124.78(17) . . ?
C16B Fe1B C15B 122.5(2) . . ?
C11B Fe1B C15B 41.01(15) . . ?
C14B Fe1B C15B 40.95(16) . . ?
C17B Fe1B C15B 157.41(19) . . ?
C20B Fe1B C15B 108.90(19) . . ?
C27B Fe2B C28B 38.1(3) . . ?
C27B Fe2B C29B 64.4(3) . . ?
C28B Fe2B C29B 37.4(3) . . ?
C27B Fe2B C26B 39.1(3) . . ?
C28B Fe2B C26B 64.6(3) . . ?
C29B Fe2B C26B 66.0(3) . . ?
C27B Fe2B C30B 65.9(2) . . ?
C28B Fe2B C30B 65.0(3) . . ?
C29B Fe2B C30B 40.2(3) . . ?
C26B Fe2B C30B 39.7(3) . . ?
C27B Fe2B C24B 140.7(4) . . ?
C28B Fe2B C24B 112.7(3) . . ?
C29B Fe2B C24B 109.6(3) . . ?
C26B Fe2B C24B 175.4(3) . . ?
C30B Fe2B C24B 136.2(4) . . ?
C27B Fe2B C23B 113.9(2) . . ?
C28B Fe2B C23B 110.9(3) . . ?
C29B Fe2B C23B 133.9(5) . . ?
C26B Fe2B C23B 143.7(4) . . ?
C30B Fe2B C23B 174.1(4) . . ?
C24B Fe2B C23B 40.1(2) . . ?
C27B Fe2B C22B 113.1(3) . . ?
C28B Fe2B C22B 137.3(4) . . ?
C29B Fe2B C22B 173.9(5) . . ?
C26B Fe2B C22B 116.0(2) . . ?
C30B Fe2B C22B 144.9(4) . . ?
C24B Fe2B C22B 68.5(2) . . ?
C23B Fe2B C22B 40.98(18) . . ?
C27B Fe2B C25B 177.8(2) . . ?
C28B Fe2B C25B 141.7(4) . . ?
C29B Fe2B C25B 114.1(3) . . ?
C26B Fe2B C25B 139.1(3) . . ?
C30B Fe2B C25B 111.9(2) . . ?
C24B Fe2B C25B 40.93(18) . . ?
C23B Fe2B C25B 68.2(2) . . ?
C22B Fe2B C25B 68.49(18) . . ?
C27B Fe2B C21B 139.5(4) . . ?
C28B Fe2B C21B 177.4(4) . . ?
C29B Fe2B C21B 144.6(4) . . ?
C26B Fe2B C21B 114.0(2) . . ?
C30B Fe2B C21B 115.5(3) . . ?
C24B Fe2B C21B 68.84(18) . . ?
C23B Fe2B C21B 68.71(18) . . ?
C22B Fe2B C21B 40.82(15) . . ?
C25B Fe2B C21B 40.81(16) . . ?
C10B N1B C6B 112.7(3) . . ?
C10B N1B C1B 113.4(3) . . ?
C6B N1B C1B 110.0(3) . . ?
C2B N2B C3B 115.1(3) . . ?
C2B N2B C9B 112.1(3) . . ?
C3B N2B C9B 110.8(3) . . ?
N1B C1B C2B 113.3(3) . . ?
N2B C2B C1B 112.9(3) . . ?
N2B C3B C4B 109.2(3) . . ?
O2B C4B C5B 108.2(4) . . ?
O2B C4B C3B 108.7(3) . . ?
C5B C4B C3B 113.6(4) . . ?
N1B C6B C7B 113.7(3) . . ?
O1B C7B O1BB 77.7(6) . . ?
O1B C7B C8B 107.5(5) . . ?
O1BB C7B C8B 116.1(6) . . ?
O1B C7B C6B 115.9(4) . . ?
O1BB C7B C6B 123.3(6) . . ?
C8B C7B C6B 111.0(4) . . ?
N2B C9B C11B 112.6(3) . . ?
N1B C10B C21B 116.1(3) . . ?
C12B C11B C15B 107.4(4) . . ?
C12B C11B C9B 127.8(4) . . ?
C15B C11B C9B 124.8(4) . . ?
C12B C11B Fe1B 69.5(2) . . ?
C15B C11B Fe1B 69.7(2) . . ?
C9B C11B Fe1B 125.6(3) . . ?
C11B C12B C13B 109.2(4) . . ?
C11B C12B Fe1B 70.1(2) . . ?
C13B C12B Fe1B 69.5(2) . . ?
C14B C13B C12B 107.4(4) . . ?
C14B C13B Fe1B 70.0(3) . . ?
C12B C13B Fe1B 69.5(2) . . ?
C13B C14B C15B 108.5(4) . . ?
C13B C14B Fe1B 69.5(2) . . ?
C15B C14B Fe1B 69.8(2) . . ?
C14B C15B C11B 107.5(4) . . ?
C14B C15B Fe1B 69.2(2) . . ?
C11B C15B Fe1B 69.2(2) . . ?
C20B C16B C17B 108.0(5) . . ?
C20B C16B Fe1B 70.0(2) . . ?
C17B C16B Fe1B 69.8(3) . . ?
C16B C17B C18B 107.9(4) . . ?
C16B C17B Fe1B 69.7(2) . . ?
C18B C17B Fe1B 69.3(2) . . ?
C17B C18B C19B 107.7(4) . . ?
C17B C18B Fe1B 70.1(2) . . ?
C19B C18B Fe1B 69.7(2) . . ?
C20B C19B C18B 108.1(4) . . ?
C20B C19B Fe1B 70.3(2) . . ?
C18B C19B Fe1B 69.5(2) . . ?
C19B C20B C16B 108.3(5) . . ?
C19B C20B Fe1B 69.5(2) . . ?
C16B C20B Fe1B 69.6(2) . . ?
C22B C21B C25B 107.4(4) . . ?
C22B C21B C10B 126.5(4) . . ?
C25B C21B C10B 126.1(4) . . ?
C22B C21B Fe2B 69.5(2) . . ?
C25B C21B Fe2B 69.4(2) . . ?
C10B C21B Fe2B 127.1(3) . . ?
C21B C22B C23B 107.7(4) . . ?
C21B C22B Fe2B 69.7(2) . . ?
C23B C22B Fe2B 69.3(3) . . ?
C24B C23B C22B 108.5(4) . . ?
C24B C23B Fe2B 69.7(3) . . ?
C22B C23B Fe2B 69.7(2) . . ?
C23B C24B C25B 108.4(5) . . ?
C23B C24B Fe2B 70.2(3) . . ?
C25B C24B Fe2B 70.0(3) . . ?
C24B C25B C21B 107.9(4) . . ?
C24B C25B Fe2B 69.1(3) . . ?
C21B C25B Fe2B 69.8(2) . . ?
C27B C26B C30B 107.2(7) . . ?
C27B C26B Fe2B 69.6(3) . . ?
C30B C26B Fe2B 70.5(4) . . ?
C28B C27B C26B 108.3(7) . . ?
C28B C27B Fe2B 71.1(4) . . ?
C26B C27B Fe2B 71.3(4) . . ?
C29B C28B C27B 111.0(8) . . ?
C29B C28B Fe2B 71.4(4) . . ?
C27B C28B Fe2B 70.8(4) . . ?
C28B C29B C30B 108.3(7) . . ?
C28B C29B Fe2B 71.2(4) . . ?
C30B C29B Fe2B 70.8(4) . . ?
C26B C30B C29B 105.0(6) . . ?
C26B C30B Fe2B 69.8(3) . . ?
C29B C30B Fe2B 69.0(4) . . ?
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
Fe1A C15A 2.026(4) . ?
Fe1A C16A 2.029(4) . ?
Fe1A C20A 2.030(4) . ?
Fe1A C14A 2.034(4) . ?
Fe1A C12A 2.040(4) . ?
Fe1A C18A 2.044(4) . ?
Fe1A C19A 2.042(4) . ?
Fe1A C11A 2.043(4) . ?
Fe1A C17A 2.045(4) . ?
Fe1A C13A 2.047(4) . ?
Fe2A C26A 2.021(5) . ?
Fe2A C30A 2.023(5) . ?
Fe2A C29A 2.024(5) . ?
Fe2A C28A 2.026(6) . ?
Fe2A C23A 2.026(4) . ?
Fe2A C22A 2.030(4) . ?
Fe2A C24A 2.031(5) . ?
Fe2A C21A 2.036(4) . ?
Fe2A C25A 2.041(4) . ?
Fe2A C27A 2.041(5) . ?
O1A C7A 1.319(7) . ?
O1AA C7A 1.302(18) . ?
O2A C4A 1.421(6) . ?
N1A C1A 1.468(5) . ?
N1A C6A 1.477(5) . ?
N1A C10A 1.477(5) . ?
N2A C2A 1.454(5) . ?
N2A C9A 1.467(4) . ?
N2A C3A 1.471(5) . ?
C1A C2A 1.519(5) . ?
C3A C4A 1.505(6) . ?
C4A C5A 1.506(6) . ?
C6A C7A 1.470(6) . ?
C7A C8A 1.511(6) . ?
C9A C11A 1.483(5) . ?
C10A C21A 1.517(5) . ?
C11A C12A 1.424(5) . ?
C11A C15A 1.427(5) . ?
C12A C13A 1.413(6) . ?
C13A C14A 1.415(6) . ?
C14A C15A 1.412(5) . ?
C16A C20A 1.409(6) . ?
C16A C17A 1.420(5) . ?
C17A C18A 1.412(6) . ?
C18A C19A 1.414(6) . ?
C19A C20A 1.409(6) . ?
C21A C22A 1.416(5) . ?
C21A C25A 1.416(5) . ?
C22A C23A 1.410(6) . ?
C23A C24A 1.400(6) . ?
C24A C25A 1.423(6) . ?
C26A C30A 1.376(7) . ?
C26A C27A 1.417(7) . ?
C27A C28A 1.418(8) . ?
C28A C29A 1.398(8) . ?
C29A C30A 1.412(8) . ?
Fe1B C18B 2.026(4) . ?
Fe1B C13B 2.028(4) . ?
Fe1B C12B 2.027(4) . ?
Fe1B C19B 2.029(4) . ?
Fe1B C16B 2.034(4) . ?
Fe1B C11B 2.036(4) . ?
Fe1B C14B 2.035(4) . ?
Fe1B C17B 2.036(4) . ?
Fe1B C20B 2.040(4) . ?
Fe1B C15B 2.042(4) . ?
Fe2B C27B 1.981(5) . ?
Fe2B C28B 1.985(6) . ?
Fe2B C29B 1.987(7) . ?
Fe2B C26B 2.003(5) . ?
Fe2B C30B 2.010(5) . ?
Fe2B C24B 2.024(5) . ?
Fe2B C23B 2.030(4) . ?
Fe2B C22B 2.036(4) . ?
Fe2B C25B 2.036(4) . ?
Fe2B C21B 2.040(4) . ?
O1B C7B 1.303(6) . ?
O1BB C7B 1.359(10) . ?
O2B C4B 1.424(5) . ?
N1B C10B 1.463(4) . ?
N1B C6B 1.467(4) . ?
N1B C1B 1.475(4) . ?
N2B C2B 1.463(4) . ?
N2B C3B 1.467(5) . ?
N2B C9B 1.473(4) . ?
C1B C2B 1.523(5) . ?
C3B C4B 1.514(5) . ?
C4B C5B 1.502(6) . ?
C6B C7B 1.511(6) . ?
C7B C8B 1.505(6) . ?
C9B C11B 1.498(5) . ?
C10B C21B 1.509(5) . ?
C11B C12B 1.404(6) . ?
C11B C15B 1.428(5) . ?
C12B C13B 1.420(6) . ?
C13B C14B 1.407(6) . ?
C14B C15B 1.426(6) . ?
C16B C20B 1.405(6) . ?
C16B C17B 1.408(7) . ?
C17B C18B 1.410(6) . ?
C18B C19B 1.413(6) . ?
C19B C20B 1.399(6) . ?
C21B C22B 1.422(5) . ?
C21B C25B 1.421(6) . ?
C22B C23B 1.424(6) . ?
C23B C24B 1.391(7) . ?
C24B C25B 1.419(6) . ?
C26B C27B 1.335(9) . ?
C26B C30B 1.363(10) . ?
C27B C28B 1.294(10) . ?
C28B C29B 1.273(11) . ?
C29B C30B 1.375(11) . ?
