#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/94/4319460.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_4319460
loop_
_publ_author_name
'Chuan He'
'Stephen J. Lippard'
_publ_section_title
;
 Synthesis and Electrochemical Studies of Diiron Complexes of
 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the
 Active Sites of Non-Heme Diiron Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1414
_journal_page_last               1420
_journal_paper_doi               10.1021/ic000975k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C62 H62 F6 Fe2 N8 O10 S2'
_chemical_formula_weight         1369.02
_chemical_name_common            '[Fe2(BPMAN)(PhCyCOO)2](OTf)2'
_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                 95.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2124(3)
_cell_length_b                   22.3326(3)
_cell_length_c                   19.5692(4)
_cell_measurement_temperature    188(2)
_cell_volume                     6183.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31849
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.620
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.700
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                7035
_reflns_number_total             10866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000975k_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_database_code               4319460
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
Fe1 Fe 0.14026(4) 0.51227(3) 0.23450(3) 0.02719(19) Uani 1 1 d . . .
Fe2 Fe 0.39482(4) 0.47459(3) 0.27964(3) 0.02617(18) Uani 1 1 d . . .
N1 N 0.1717(2) 0.46491(17) 0.33858(19) 0.0295(9) Uani 1 1 d . . .
N2 N 0.2839(3) 0.40027(17) 0.30300(19) 0.0302(9) Uani 1 1 d . . .
N3 N 0.0265(3) 0.54533(19) 0.2967(2) 0.0349(10) Uani 1 1 d . . .
N4 N 0.0641(3) 0.58219(18) 0.1706(2) 0.0320(9) Uani 1 1 d . . .
N5 N 0.0384(3) 0.4372(2) 0.2254(2) 0.0350(10) Uani 1 1 d . . .
N6 N 0.4727(3) 0.38733(17) 0.2776(2) 0.0323(9) Uani 1 1 d . . .
N7 N 0.4280(3) 0.45860(17) 0.3881(2) 0.0334(9) Uani 1 1 d . . .
N8 N 0.5379(3) 0.49627(19) 0.2490(2) 0.0353(10) Uani 1 1 d . . .
O1 O 0.2152(2) 0.58737(14) 0.27202(17) 0.0344(8) Uani 1 1 d . . .
O2 O 0.3658(2) 0.55999(14) 0.29735(17) 0.0326(8) Uani 1 1 d . . .
O3 O 0.2020(2) 0.48062(15) 0.15445(15) 0.0332(8) Uani 1 1 d . . .
O4 O 0.3578(2) 0.46628(15) 0.17427(16) 0.0363(8) Uani 1 1 d . . .
C1 C 0.1086(3) 0.4785(2) 0.3818(2) 0.0362(12) Uani 1 1 d . . .
C2 C 0.0838(4) 0.4393(3) 0.4328(3) 0.0482(15) Uani 1 1 d . . .
H2A H 0.0413 0.4518 0.4646 0.058 Uiso 1 1 calc R . .
C3 C 0.1205(4) 0.3837(3) 0.4365(3) 0.0518(15) Uani 1 1 d . . .
H3A H 0.1018 0.3563 0.4697 0.062 Uiso 1 1 calc R . .
C4 C 0.2271(4) 0.3095(2) 0.3879(3) 0.0476(14) Uani 1 1 d . . .
H4A H 0.2089 0.2783 0.4169 0.057 Uiso 1 1 calc R . .
C5 C 0.2923(4) 0.2990(2) 0.3434(3) 0.0462(14) Uani 1 1 d . . .
H5A H 0.3177 0.2600 0.3394 0.055 Uiso 1 1 calc R . .
C6 C 0.3222(3) 0.3460(2) 0.3034(3) 0.0353(12) Uani 1 1 d . . .
C7 C 0.2139(3) 0.4104(2) 0.3444(2) 0.0309(11) Uani 1 1 d . . .
C8 C 0.1864(3) 0.3665(2) 0.3914(3) 0.0402(13) Uani 1 1 d . . .
C9 C 0.0610(3) 0.5378(3) 0.3703(2) 0.0399(13) Uani 1 1 d . . .
H9A H 0.0071 0.5406 0.3987 0.048 Uiso 1 1 calc R . .
H9B H 0.1061 0.5703 0.3846 0.048 Uiso 1 1 calc R . .
C10 C 0.0077(3) 0.6091(2) 0.2798(3) 0.0394(13) Uani 1 1 d . . .
H10A H 0.0539 0.6344 0.3077 0.047 Uiso 1 1 calc R . .
H10B H -0.0563 0.6198 0.2918 0.047 Uiso 1 1 calc R . .
C11 C 0.0144(3) 0.6219(2) 0.2044(3) 0.0371(12) Uani 1 1 d . . .
C12 C -0.0258(4) 0.6725(3) 0.1745(3) 0.0476(14) Uani 1 1 d . . .
H12A H -0.0618 0.6990 0.1997 0.057 Uiso 1 1 calc R . .
C13 C -0.0124(4) 0.6840(3) 0.1063(3) 0.0562(16) Uani 1 1 d . . .
H13A H -0.0390 0.7189 0.0845 0.067 Uiso 1 1 calc R . .
C14 C 0.0393(4) 0.6450(2) 0.0705(3) 0.0459(14) Uani 1 1 d . . .
H14A H 0.0496 0.6523 0.0239 0.055 Uiso 1 1 calc R . .
C15 C 0.0764(3) 0.5939(2) 0.1050(3) 0.0394(12) Uani 1 1 d . . .
H15A H 0.1119 0.5665 0.0807 0.047 Uiso 1 1 calc R . .
C16 C -0.0584(3) 0.5085(3) 0.2780(3) 0.0459(14) Uani 1 1 d . . .
H16A H -0.0953 0.5271 0.2381 0.055 Uiso 1 1 calc R . .
H16B H -0.0983 0.5089 0.3168 0.055 Uiso 1 1 calc R . .
C17 C -0.0379(3) 0.4452(2) 0.2608(2) 0.0379(12) Uani 1 1 d . . .
C18 C -0.0932(4) 0.3973(3) 0.2787(3) 0.0496(15) Uani 1 1 d . . .
H18A H -0.1463 0.4037 0.3039 0.060 Uiso 1 1 calc R . .
C19 C -0.0692(5) 0.3405(3) 0.2590(3) 0.0588(17) Uani 1 1 d . . .
H19A H -0.1064 0.3073 0.2706 0.071 Uiso 1 1 calc R . .
C20 C 0.0075(4) 0.3313(3) 0.2231(3) 0.0516(15) Uani 1 1 d . . .
H20A H 0.0248 0.2923 0.2095 0.062 Uiso 1 1 calc R . .
C21 C 0.0591(4) 0.3813(3) 0.2071(3) 0.0428(13) Uani 1 1 d . . .
H21A H 0.1121 0.3756 0.1818 0.051 Uiso 1 1 calc R . .
C22 C 0.4040(3) 0.3386(2) 0.2610(3) 0.0391(12) Uani 1 1 d . . .
H22A H 0.4347 0.2994 0.2708 0.047 Uiso 1 1 calc R . .
H22B H 0.3813 0.3400 0.2116 0.047 Uiso 1 1 calc R . .
C23 C 0.5250(4) 0.3798(2) 0.3468(3) 0.0436(13) Uani 1 1 d . . .
H23A H 0.5881 0.3985 0.3466 0.052 Uiso 1 1 calc R . .
H23B H 0.5345 0.3366 0.3560 0.052 Uiso 1 1 calc R . .
C24 C 0.4754(3) 0.4068(2) 0.4035(3) 0.0373(12) Uani 1 1 d . . .
C25 C 0.4793(4) 0.3823(3) 0.4679(3) 0.0564(16) Uani 1 1 d . . .
H25A H 0.5134 0.3463 0.4779 0.068 Uiso 1 1 calc R . .
C26 C 0.4332(4) 0.4103(3) 0.5185(3) 0.0623(18) Uani 1 1 d . . .
H26A H 0.4340 0.3934 0.5631 0.075 Uiso 1 1 calc R . .
C27 C 0.3864(4) 0.4628(3) 0.5026(3) 0.0523(15) Uani 1 1 d . . .
H27A H 0.3547 0.4831 0.5364 0.063 Uiso 1 1 calc R . .
C28 C 0.3856(3) 0.4858(2) 0.4376(3) 0.0381(12) Uani 1 1 d . . .
H28A H 0.3536 0.5226 0.4274 0.046 Uiso 1 1 calc R . .
C29 C 0.5402(3) 0.3900(2) 0.2248(3) 0.0402(13) Uani 1 1 d . . .
H29A H 0.5067 0.3813 0.1792 0.048 Uiso 1 1 calc R . .
H29B H 0.5898 0.3593 0.2346 0.048 Uiso 1 1 calc R . .
C30 C 0.5851(3) 0.4507(2) 0.2236(3) 0.0355(12) Uani 1 1 d . . .
C31 C 0.6687(4) 0.4593(3) 0.1944(3) 0.0455(14) Uani 1 1 d . . .
H31A H 0.7016 0.4261 0.1777 0.055 Uiso 1 1 calc R . .
C32 C 0.7039(4) 0.5160(3) 0.1898(3) 0.0511(15) Uani 1 1 d . . .
H32A H 0.7593 0.5229 0.1673 0.061 Uiso 1 1 calc R . .
C33 C 0.6577(4) 0.5633(3) 0.2182(3) 0.0478(14) Uani 1 1 d . . .
H33A H 0.6821 0.6028 0.2173 0.057 Uiso 1 1 calc R . .
C34 C 0.5756(4) 0.5513(2) 0.2476(3) 0.0424(13) Uani 1 1 d . . .
H34A H 0.5443 0.5834 0.2678 0.051 Uiso 1 1 calc R . .
C35 C 0.3007(3) 0.5989(2) 0.2899(2) 0.0273(10) Uani 1 1 d . . .
C36 C 0.3287(3) 0.6652(2) 0.3002(2) 0.0281(10) Uani 1 1 d . . .
C37 C 0.3551(3) 0.6840(2) 0.2289(2) 0.0322(11) Uani 1 1 d . . .
C38 C 0.2845(4) 0.6901(3) 0.1741(3) 0.0517(15) Uani 1 1 d . . .
H38A H 0.2200 0.6864 0.1825 0.062 Uiso 1 1 calc R . .
C39 C 0.3069(6) 0.7012(3) 0.1086(3) 0.077(2) Uani 1 1 d . . .
H39A H 0.2577 0.7051 0.0724 0.092 Uiso 1 1 calc R . .
C40 C 0.3982(7) 0.7068(3) 0.0947(3) 0.077(2) Uani 1 1 d . . .
H40A H 0.4131 0.7148 0.0493 0.092 Uiso 1 1 calc R . .
C41 C 0.4684(5) 0.7007(3) 0.1469(3) 0.0616(18) Uani 1 1 d . . .
H41A H 0.5325 0.7043 0.1376 0.074 Uiso 1 1 calc R . .
C42 C 0.4472(4) 0.6894(2) 0.2136(3) 0.0391(12) Uani 1 1 d . . .
H42A H 0.4972 0.6854 0.2492 0.047 Uiso 1 1 calc R . .
C43 C 0.4114(3) 0.6699(2) 0.3574(2) 0.0331(11) Uani 1 1 d . . .
H43A H 0.3932 0.6497 0.3991 0.040 Uiso 1 1 calc R . .
H43B H 0.4670 0.6487 0.3424 0.040 Uiso 1 1 calc R . .
C44 C 0.4392(3) 0.7345(2) 0.3753(3) 0.0362(12) Uani 1 1 d . . .
H44A H 0.4894 0.7346 0.4140 0.043 Uiso 1 1 calc R . .
H44B H 0.4650 0.7535 0.3354 0.043 Uiso 1 1 calc R . .
C45 C 0.3559(4) 0.7702(2) 0.3947(3) 0.0446(14) Uani 1 1 d . . .
H45A H 0.3750 0.8125 0.4023 0.054 Uiso 1 1 calc R . .
H45B H 0.3352 0.7545 0.4381 0.054 Uiso 1 1 calc R . .
C46 C 0.2733(4) 0.7670(2) 0.3380(3) 0.0447(13) Uani 1 1 d . . .
H46A H 0.2183 0.7891 0.3528 0.054 Uiso 1 1 calc R . .
H46B H 0.2920 0.7862 0.2958 0.054 Uiso 1 1 calc R . .
C47 C 0.2455(3) 0.7017(2) 0.3229(3) 0.0376(12) Uani 1 1 d . . .
H47A H 0.1925 0.7006 0.2862 0.045 Uiso 1 1 calc R . .
H47B H 0.2235 0.6834 0.3646 0.045 Uiso 1 1 calc R . .
C48 C 0.2826(3) 0.4658(2) 0.1366(2) 0.0305(11) Uani 1 1 d . . .
C49 C 0.2848(3) 0.4444(2) 0.0611(2) 0.0370(12) Uani 1 1 d . . .
C50 C 0.2355(3) 0.4920(2) 0.0133(2) 0.0344(11) Uani 1 1 d . . .
C51 C 0.1477(4) 0.4825(2) -0.0237(2) 0.0408(13) Uani 1 1 d . . .
H51A H 0.1164 0.4452 -0.0196 0.049 Uiso 1 1 calc R . .
C52 C 0.1060(4) 0.5263(3) -0.0660(3) 0.0497(15) Uani 1 1 d . . .
H52A H 0.0470 0.5185 -0.0915 0.060 Uiso 1 1 calc R . .
C53 C 0.1488(4) 0.5810(3) -0.0716(3) 0.0523(15) Uani 1 1 d . . .
H53A H 0.1198 0.6108 -0.1012 0.063 Uiso 1 1 calc R . .
C54 C 0.2343(4) 0.5924(3) -0.0339(3) 0.0530(15) Uani 1 1 d . . .
H54A H 0.2634 0.6306 -0.0364 0.064 Uiso 1 1 calc R . .
C55 C 0.2774(4) 0.5480(3) 0.0075(3) 0.0458(14) Uani 1 1 d . . .
H55A H 0.3368 0.5559 0.0325 0.055 Uiso 1 1 calc R . .
C56 C 0.3873(4) 0.4346(3) 0.0451(3) 0.0529(15) Uani 1 1 d . . .
H56A H 0.4193 0.4739 0.0440 0.064 Uiso 1 1 calc R . .
H56B H 0.4208 0.4107 0.0825 0.064 Uiso 1 1 calc R . .
C57 C 0.3953(5) 0.4024(4) -0.0233(3) 0.077(2) Uani 1 1 d . . .
H57A H 0.3659 0.4271 -0.0615 0.092 Uiso 1 1 calc R . .
H57B H 0.4628 0.3965 -0.0303 0.092 Uiso 1 1 calc R . .
C58 C 0.3458(6) 0.3419(4) -0.0226(4) 0.096(3) Uani 1 1 d . . .
H58A H 0.3494 0.3218 -0.0674 0.115 Uiso 1 1 calc R . .
H58B H 0.3786 0.3163 0.0134 0.115 Uiso 1 1 calc R . .
C59 C 0.2431(5) 0.3487(3) -0.0092(3) 0.072(2) Uani 1 1 d . . .
H59A H 0.2141 0.3086 -0.0060 0.086 Uiso 1 1 calc R . .
H59B H 0.2084 0.3704 -0.0479 0.086 Uiso 1 1 calc R . .
C60 C 0.2345(4) 0.3832(2) 0.0577(3) 0.0460(14) Uani 1 1 d . . .
H60A H 0.2613 0.3584 0.0967 0.055 Uiso 1 1 calc R . .
H60B H 0.1667 0.3895 0.0631 0.055 Uiso 1 1 calc R . .
S1 S 0.24655(12) 0.28594(7) 0.68659(8) 0.0570(4) Uani 1 1 d . . .
O5 O 0.2275(4) 0.2239(2) 0.6731(3) 0.1014(18) Uani 1 1 d . . .
O6 O 0.1989(3) 0.3155(2) 0.7351(2) 0.0768(14) Uani 1 1 d . . .
O7 O 0.3476(3) 0.2971(3) 0.6976(4) 0.114(2) Uani 1 1 d . . .
C61 C 0.2227(6) 0.3272(7) 0.6096(5) 0.127(4) Uani 1 1 d . . .
F1 F 0.1249(7) 0.3020(5) 0.5852(5) 0.126(3) Uiso 0.60 1 d P . .
F1B F 0.1294(10) 0.3428(7) 0.5978(7) 0.111(4) Uiso 0.40 1 d P . .
F2 F 0.2098(7) 0.3810(4) 0.6092(4) 0.096(3) Uiso 0.60 1 d P . .
F2B F 0.2674(11) 0.3862(6) 0.6232(7) 0.103(4) Uiso 0.40 1 d P . .
F3 F 0.2611(4) 0.3068(2) 0.5582(3) 0.1170(17) Uiso 1 1 d . . .
S2 S 0.20398(10) 0.60013(9) 0.53365(9) 0.0637(5) Uani 1 1 d . . .
O8 O 0.2624(3) 0.6151(3) 0.5946(3) 0.111(2) Uani 1 1 d . . .
O9 O 0.2486(3) 0.5957(2) 0.4711(3) 0.0862(16) Uani 1 1 d . . .
O10 O 0.1345(3) 0.5548(2) 0.5426(3) 0.0801(14) Uani 1 1 d . . .
C62 C 0.1324(4) 0.6669(3) 0.5186(4) 0.0630(18) Uani 1 1 d . . .
F4 F 0.1807(3) 0.7138(2) 0.4998(3) 0.1022(15) Uani 1 1 d . . .
F5 F 0.0625(3) 0.65833(19) 0.4690(2) 0.0808(12) Uani 1 1 d . . .
F6 F 0.0901(3) 0.68283(19) 0.5737(2) 0.0843(12) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O3 Fe1 O1 108.25(13) . . ?
O3 Fe1 N5 90.11(14) . . ?
O1 Fe1 N5 161.43(14) . . ?
O3 Fe1 N4 91.96(14) . . ?
O1 Fe1 N4 80.66(14) . . ?
N5 Fe1 N4 102.00(14) . . ?
O3 Fe1 N3 159.60(14) . . ?
O1 Fe1 N3 85.10(14) . . ?
N5 Fe1 N3 78.04(15) . . ?
N4 Fe1 N3 74.66(14) . . ?
O3 Fe1 N1 117.96(13) . . ?
O1 Fe1 N1 90.48(13) . . ?
N5 Fe1 N1 78.07(14) . . ?
N4 Fe1 N1 150.04(14) . . ?
N3 Fe1 N1 76.11(14) . . ?
O2 Fe2 O4 102.73(14) . . ?
O2 Fe2 N7 90.96(14) . . ?
O4 Fe2 N7 165.26(14) . . ?
O2 Fe2 N8 92.79(14) . . ?
O4 Fe2 N8 84.49(14) . . ?
N7 Fe2 N8 100.44(15) . . ?
O2 Fe2 N6 161.29(13) . . ?
O4 Fe2 N6 89.04(14) . . ?
N7 Fe2 N6 79.18(14) . . ?
N8 Fe2 N6 73.69(15) . . ?
O2 Fe2 N2 119.10(13) . . ?
O4 Fe2 N2 91.07(13) . . ?
N7 Fe2 N2 77.34(14) . . ?
N8 Fe2 N2 147.93(15) . . ?
N6 Fe2 N2 74.50(14) . . ?
C1 N1 C7 118.1(4) . . ?
C1 N1 Fe1 112.0(3) . . ?
C7 N1 Fe1 122.3(3) . . ?
C6 N2 C7 118.1(4) . . ?
C6 N2 Fe2 111.2(3) . . ?
C7 N2 Fe2 122.5(3) . . ?
C16 N3 C10 110.8(4) . . ?
C16 N3 C9 111.3(4) . . ?
C10 N3 C9 111.2(4) . . ?
C16 N3 Fe1 107.3(3) . . ?
C10 N3 Fe1 108.6(3) . . ?
C9 N3 Fe1 107.5(3) . . ?
C15 N4 C11 117.7(4) . . ?
C15 N4 Fe1 125.3(3) . . ?
C11 N4 Fe1 115.9(3) . . ?
C21 N5 C17 117.8(4) . . ?
C21 N5 Fe1 124.8(3) . . ?
C17 N5 Fe1 114.2(3) . . ?
C29 N6 C22 109.7(4) . . ?
C29 N6 C23 109.9(4) . . ?
C22 N6 C23 112.3(4) . . ?
C29 N6 Fe2 109.4(3) . . ?
C22 N6 Fe2 109.0(3) . . ?
C23 N6 Fe2 106.6(3) . . ?
C28 N7 C24 118.4(4) . . ?
C28 N7 Fe2 124.5(3) . . ?
C24 N7 Fe2 114.6(3) . . ?
C30 N8 C34 118.3(4) . . ?
C30 N8 Fe2 115.9(3) . . ?
C34 N8 Fe2 125.5(3) . . ?
C35 O1 Fe1 135.3(3) . . ?
C35 O2 Fe2 143.1(3) . . ?
C48 O3 Fe1 141.5(3) . . ?
C48 O4 Fe2 135.3(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 C9 115.5(4) . . ?
C2 C1 C9 121.4(5) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C8 119.9(5) . . ?
C5 C4 C8 120.0(5) . . ?
C4 C5 C6 119.7(5) . . ?
N2 C6 C5 122.8(5) . . ?
N2 C6 C22 115.7(4) . . ?
C5 C6 C22 121.4(5) . . ?
N1 C7 N2 116.2(4) . . ?
N1 C7 C8 121.7(4) . . ?
N2 C7 C8 122.1(5) . . ?
C3 C8 C4 125.7(5) . . ?
C3 C8 C7 117.3(5) . . ?
C4 C8 C7 117.0(5) . . ?
N3 C9 C1 110.4(4) . . ?
N3 C10 C11 111.9(4) . . ?
N4 C11 C12 123.3(5) . . ?
N4 C11 C10 116.0(4) . . ?
C12 C11 C10 120.7(5) . . ?
C11 C12 C13 118.3(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 117.7(5) . . ?
N4 C15 C14 123.0(5) . . ?
N3 C16 C17 114.4(4) . . ?
N5 C17 C18 121.9(5) . . ?
N5 C17 C16 115.1(4) . . ?
C18 C17 C16 123.0(5) . . ?
C19 C18 C17 118.4(5) . . ?
C20 C19 C18 120.8(6) . . ?
C19 C20 C21 117.3(6) . . ?
N5 C21 C20 123.9(5) . . ?
N6 C22 C6 109.2(4) . . ?
N6 C23 C24 113.6(4) . . ?
N7 C24 C25 121.3(5) . . ?
N7 C24 C23 115.9(4) . . ?
C25 C24 C23 122.7(5) . . ?
C24 C25 C26 119.7(6) . . ?
C27 C26 C25 118.5(6) . . ?
C26 C27 C28 119.6(6) . . ?
N7 C28 C27 122.5(5) . . ?
N6 C29 C30 110.7(4) . . ?
N8 C30 C31 121.9(5) . . ?
N8 C30 C29 116.9(4) . . ?
C31 C30 C29 121.2(5) . . ?
C32 C31 C30 119.4(5) . . ?
C31 C32 C33 119.2(5) . . ?
C34 C33 C32 118.2(5) . . ?
N8 C34 C33 122.9(5) . . ?
O1 C35 O2 124.4(4) . . ?
O1 C35 C36 117.6(4) . . ?
O2 C35 C36 117.9(4) . . ?
C37 C36 C47 112.1(4) . . ?
C37 C36 C35 103.1(4) . . ?
C47 C36 C35 110.6(4) . . ?
C37 C36 C43 113.8(4) . . ?
C47 C36 C43 107.9(4) . . ?
C35 C36 C43 109.3(4) . . ?
C42 C37 C38 116.8(5) . . ?
C42 C37 C36 122.7(4) . . ?
C38 C37 C36 120.1(4) . . ?
C39 C38 C37 121.3(6) . . ?
C40 C39 C38 121.0(6) . . ?
C39 C40 C41 119.0(6) . . ?
C40 C41 C42 120.9(6) . . ?
C37 C42 C41 121.0(6) . . ?
C44 C43 C36 113.2(4) . . ?
C45 C44 C43 111.5(4) . . ?
C44 C45 C46 110.9(4) . . ?
C47 C46 C45 110.5(4) . . ?
C46 C47 C36 111.7(4) . . ?
O4 C48 O3 125.6(4) . . ?
O4 C48 C49 118.2(4) . . ?
O3 C48 C49 116.2(4) . . ?
C56 C49 C50 111.2(4) . . ?
C56 C49 C60 108.0(4) . . ?
C50 C49 C60 113.8(4) . . ?
C56 C49 C48 110.0(4) . . ?
C50 C49 C48 108.3(4) . . ?
C60 C49 C48 105.3(4) . . ?
C55 C50 C51 117.5(5) . . ?
C55 C50 C49 119.7(5) . . ?
C51 C50 C49 122.8(5) . . ?
C52 C51 C50 121.0(5) . . ?
C53 C52 C51 120.7(5) . . ?
C52 C53 C54 119.6(5) . . ?
C53 C54 C55 119.7(6) . . ?
C54 C55 C50 121.4(5) . . ?
C57 C56 C49 113.3(5) . . ?
C58 C57 C56 109.6(6) . . ?
C59 C58 C57 111.5(6) . . ?
C58 C59 C60 110.8(6) . . ?
C59 C60 C49 114.1(5) . . ?
O6 S1 O5 119.5(3) . . ?
O6 S1 O7 110.9(4) . . ?
O5 S1 O7 111.1(4) . . ?
O6 S1 C61 105.6(4) . . ?
O5 S1 C61 109.2(5) . . ?
O7 S1 C61 98.2(5) . . ?
F2 C61 F3 115.1(11) . . ?
F2 C61 F1B 66.7(9) . . ?
F3 C61 F1B 116.1(10) . . ?
F2 C61 F2B 35.0(7) . . ?
F3 C61 F2B 104.6(10) . . ?
F1B C61 F2B 101.3(13) . . ?
F2 C61 F1 103.3(9) . . ?
F3 C61 F1 93.8(8) . . ?
F1B C61 F1 37.5(7) . . ?
F2B C61 F1 138.2(11) . . ?
F2 C61 S1 122.4(8) . . ?
F3 C61 S1 115.1(8) . . ?
F1B C61 S1 112.3(9) . . ?
F2B C61 S1 105.5(8) . . ?
F1 C61 S1 99.7(8) . . ?
F1B F1 C61 61.8(12) . . ?
F1 F1B C61 80.7(14) . . ?
F1 F1B F2 130.6(16) . . ?
C61 F1B F2 51.5(8) . . ?
F2B F2 C61 89.6(14) . . ?
F2B F2 F1B 150.3(17) . . ?
C61 F2 F1B 61.8(9) . . ?
F2 F2B C61 55.4(11) . . ?
O8 S2 O9 117.4(3) . . ?
O8 S2 O10 114.5(4) . . ?
O9 S2 O10 114.8(3) . . ?
O8 S2 C62 102.5(4) . . ?
O9 S2 C62 101.8(3) . . ?
O10 S2 C62 102.6(3) . . ?
F4 C62 F6 107.4(5) . . ?
F4 C62 F5 106.3(6) . . ?
F6 C62 F5 105.4(5) . . ?
F4 C62 S2 113.5(4) . . ?
F6 C62 S2 112.2(5) . . ?
F5 C62 S2 111.6(5) . . ?
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 1.997(3) . ?
Fe1 O1 2.083(3) . ?
Fe1 N5 2.210(4) . ?
Fe1 N4 2.217(4) . ?
Fe1 N3 2.240(4) . ?
Fe1 N1 2.301(4) . ?
Fe2 O2 1.989(3) . ?
Fe2 O4 2.087(3) . ?
Fe2 N7 2.159(4) . ?
Fe2 N8 2.228(4) . ?
Fe2 N6 2.244(4) . ?
Fe2 N2 2.363(4) . ?
N1 C1 1.326(6) . ?
N1 C7 1.357(6) . ?
N2 C6 1.329(6) . ?
N2 C7 1.361(6) . ?
N3 C16 1.477(6) . ?
N3 C10 1.481(6) . ?
N3 C9 1.487(6) . ?
N4 C15 1.338(6) . ?
N4 C11 1.348(6) . ?
N5 C21 1.339(7) . ?
N5 C17 1.353(6) . ?
N6 C29 1.476(6) . ?
N6 C22 1.477(6) . ?
N6 C23 1.491(6) . ?
N7 C28 1.336(6) . ?
N7 C24 1.358(6) . ?
N8 C30 1.340(6) . ?
N8 C34 1.342(7) . ?
O1 C35 1.259(5) . ?
O2 C35 1.267(5) . ?
O3 C48 1.272(5) . ?
O4 C48 1.240(5) . ?
C1 C2 1.397(7) . ?
C1 C9 1.495(7) . ?
C2 C3 1.345(8) . ?
C3 C8 1.400(8) . ?
C4 C5 1.351(8) . ?
C4 C8 1.402(8) . ?
C5 C6 1.398(7) . ?
C6 C22 1.500(7) . ?
C7 C8 1.424(7) . ?
C10 C11 1.513(7) . ?
C11 C12 1.372(7) . ?
C12 C13 1.389(8) . ?
C13 C14 1.375(8) . ?
C14 C15 1.402(7) . ?
C16 C17 1.489(8) . ?
C17 C18 1.391(7) . ?
C18 C19 1.379(9) . ?
C19 C20 1.369(9) . ?
C20 C21 1.387(8) . ?
C23 C24 1.496(7) . ?
C24 C25 1.371(8) . ?
C25 C26 1.387(9) . ?
C26 C27 1.368(9) . ?
C27 C28 1.371(7) . ?
C29 C30 1.498(7) . ?
C30 C31 1.380(7) . ?
C31 C32 1.366(8) . ?
C32 C33 1.388(8) . ?
C33 C34 1.374(7) . ?
C35 C36 1.540(6) . ?
C36 C37 1.538(7) . ?
C36 C47 1.538(6) . ?
C36 C43 1.547(6) . ?
C37 C42 1.376(7) . ?
C37 C38 1.403(7) . ?
C38 C39 1.374(9) . ?
C39 C40 1.357(10) . ?
C40 C41 1.365(9) . ?
C41 C42 1.390(7) . ?
C43 C44 1.526(7) . ?
C44 C45 1.507(7) . ?
C45 C46 1.539(8) . ?
C46 C47 1.531(7) . ?
C48 C49 1.556(6) . ?
C49 C56 1.536(7) . ?
C49 C50 1.539(7) . ?
C49 C60 1.540(7) . ?
C50 C55 1.396(7) . ?
C50 C51 1.397(7) . ?
C51 C52 1.379(7) . ?
C52 C53 1.374(8) . ?
C53 C54 1.385(8) . ?
C54 C55 1.386(8) . ?
C56 C57 1.531(8) . ?
C57 C58 1.525(11) . ?
C58 C59 1.515(10) . ?
C59 C60 1.533(8) . ?
S1 O6 1.386(4) . ?
S1 O5 1.432(5) . ?
S1 O7 1.454(5) . ?
S1 C61 1.771(11) . ?
C61 F2 1.216(14) . ?
C61 F3 1.274(9) . ?
C61 F1B 1.369(15) . ?
C61 F2B 1.476(18) . ?
C61 F1 1.533(14) . ?
F1 F1B 0.945(15) . ?
F1B F2 1.426(16) . ?
F2 F2B 0.846(14) . ?
S2 O8 1.426(5) . ?
S2 O9 1.435(5) . ?
S2 O10 1.437(5) . ?
S2 C62 1.813(7) . ?
C62 F4 1.324(7) . ?
C62 F6 1.332(7) . ?
C62 F5 1.335(7) . ?
