#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321143.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_4321143
loop_
_publ_author_name
'Sujit K. Dutta'
'Udo Beckmann'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 1,2-Bis(pyridine-2-carboxamido)benzenate(2-), (bpb)2-: A Noninnocent
 Ligand. Syntheses, Structures, and Mechanisms of Formation of
 [(n-Bu)4N][FeIV2(μ-N)(bpb)2(X)2] (X = CN-, N3-) and the Electronic
 Structures of [MIII(bpbox1)(CN)2] (M = Co, Fe)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3355
_journal_page_last               3364
_journal_paper_doi               10.1021/ic0001107
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     '[C16 H36 N]+, [C36 H24 Fe2 N15 O4]-'
_chemical_formula_sum            'C52 H60 Fe2 N16 O4'
_chemical_formula_weight         1084.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                77.19(2)
_cell_angle_beta                 85.91(2)
_cell_angle_gamma                74.43(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4431(7)
_cell_length_b                   13.9919(9)
_cell_length_c                   20.4449(14)
_cell_measurement_reflns_used    11635
_cell_measurement_temperature    100(2)
_cell_volume                     2537.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       ω-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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38431
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            'deep orange'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       'transparent column'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         0.0966
_reflns_number_observed          7600
_reflns_number_total             11519
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0001107_5.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2537.2(3)
_cod_database_code               4321143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.79804(3) 0.63549(2) 0.749925(14) 0.01538(9) Uani 1 d . .
Fe2 Fe 0.62645(3) 0.46365(2) 0.740247(14) 0.01482(9) Uani 1 d . .
N9 N 0.9256(2) 0.73413(13) 0.74967(9) 0.0212(4) Uani 1 d . .
N10 N 1.0317(2) 0.73154(13) 0.71387(9) 0.0207(4) Uani 1 d . .
N11 N 1.1347(2) 0.73213(15) 0.67900(11) 0.0347(5) Uani 1 d . .
N19 N 0.4981(2) 0.36896(13) 0.73007(9) 0.0183(4) Uani 1 d . .
N20 N 0.4057(2) 0.39213(13) 0.68778(9) 0.0205(4) Uani 1 d . .
N21 N 0.3151(2) 0.4109(2) 0.64759(10) 0.0326(5) Uani 1 d . .
N100 N 0.7123(2) 0.54846(12) 0.74746(8) 0.0145(4) Uani 1 d . .
N1 N 0.9608(2) 0.53031(12) 0.80389(8) 0.0163(4) Uani 1 d . .
C2 C 1.0826(2) 0.4673(2) 0.78487(11) 0.0195(5) Uani 1 d . .
H2 H 1.1023(2) 0.4713(2) 0.73826(11) 0.023 Uiso 1 calc R .
C3 C 1.1810(2) 0.3966(2) 0.82989(11) 0.0229(5) Uani 1 d . .
H3 H 1.2674(2) 0.3544(2) 0.81437(11) 0.028 Uiso 1 calc R .
C4 C 1.1515(2) 0.3884(2) 0.89791(11) 0.0227(5) Uani 1 d . .
H4 H 1.2167(2) 0.3401(2) 0.92996(11) 0.027 Uiso 1 calc R .
C5 C 1.0252(2) 0.4519(2) 0.91812(11) 0.0225(5) Uani 1 d . .
H5 H 1.0020(2) 0.4471(2) 0.96452(11) 0.027 Uiso 1 calc R .
C6 C 0.9331(2) 0.5220(2) 0.87111(10) 0.0188(5) Uani 1 d . .
O7 O 0.7680(2) 0.59682(11) 0.95083(7) 0.0264(4) Uani 1 d . .
C7 C 0.7984(2) 0.5962(2) 0.89081(11) 0.0194(5) Uani 1 d . .
N8 N 0.7253(2) 0.65638(12) 0.83679(8) 0.0164(4) Uani 1 d . .
C9 C 0.5925(2) 0.7317(2) 0.83615(10) 0.0174(5) Uani 1 d . .
C10 C 0.5131(2) 0.7599(2) 0.89213(11) 0.0220(5) Uani 1 d . .
H10 H 0.5476(2) 0.7272(2) 0.93609(11) 0.026 Uiso 1 calc R .
C11 C 0.3834(3) 0.8361(2) 0.88278(12) 0.0274(6) Uani 1 d . .
H11 H 0.3301(3) 0.8564(2) 0.92075(12) 0.033 Uiso 1 calc R .
C12 C 0.3298(3) 0.8835(2) 0.81898(12) 0.0274(6) Uani 1 d . .
H12 H 0.2398(3) 0.9350(2) 0.81372(12) 0.033 Uiso 1 calc R .
C13 C 0.4079(2) 0.8558(2) 0.76250(12) 0.0224(5) Uani 1 d . .
H13 H 0.3707(2) 0.8872(2) 0.71880(12) 0.027 Uiso 1 calc R .
C14 C 0.5408(2) 0.7815(2) 0.77110(11) 0.0186(5) Uani 1 d . .
N15 N 0.6365(2) 0.74852(12) 0.71950(8) 0.0171(4) Uani 1 d . .
C16 C 0.6285(2) 0.7932(2) 0.65399(11) 0.0211(5) Uani 1 d . .
O16 O 0.5378(2) 0.86897(12) 0.62549(8) 0.0311(4) Uani 1 d . .
C17 C 0.7526(2) 0.7369(2) 0.61561(10) 0.0198(5) Uani 1 d . .
C18 C 0.7711(3) 0.7690(2) 0.54731(11) 0.0275(6) Uani 1 d . .
H18 H 0.7061(3) 0.8289(2) 0.52347(11) 0.033 Uiso 1 calc R .
C19 C 0.8849(3) 0.7130(2) 0.51401(11) 0.0327(6) Uani 1 d . .
H19 H 0.8995(3) 0.7341(2) 0.46713(11) 0.039 Uiso 1 calc R .
C20 C 0.9767(3) 0.6263(2) 0.54992(11) 0.0319(6) Uani 1 d . .
H20 H 1.0546(3) 0.5861(2) 0.52795(11) 0.038 Uiso 1 calc R .
C21 C 0.9543(2) 0.5983(2) 0.61849(11) 0.0235(5) Uani 1 d . .
H21 H 1.0180(2) 0.5383(2) 0.64301(11) 0.028 Uiso 1 calc R .
N22 N 0.8455(2) 0.65318(13) 0.65139(8) 0.0179(4) Uani 1 d . .
N31 N 0.5616(2) 0.53901(13) 0.64720(8) 0.0174(4) Uani 1 d . .
C32 C 0.4456(2) 0.6167(2) 0.62735(11) 0.0239(5) Uani 1 d . .
H32 H 0.3803(2) 0.6428(2) 0.66051(11) 0.029 Uiso 1 calc R .
C33 C 0.4160(3) 0.6612(2) 0.56032(11) 0.0276(6) Uani 1 d . .
H33 H 0.3317(3) 0.7161(2) 0.54789(11) 0.033 Uiso 1 calc R .
C34 C 0.5120(3) 0.6240(2) 0.51190(11) 0.0275(6) Uani 1 d . .
H34 H 0.4950(3) 0.6531(2) 0.46563(11) 0.033 Uiso 1 calc R .
C35 C 0.6322(3) 0.5441(2) 0.53203(11) 0.0242(5) Uani 1 d . .
H35 H 0.6995(3) 0.5179(2) 0.49954(11) 0.029 Uiso 1 calc R .
C36 C 0.6555(2) 0.5017(2) 0.59971(10) 0.0200(5) Uani 1 d . .
C37 C 0.7824(2) 0.4142(2) 0.62478(11) 0.0224(5) Uani 1 d . .
O37 O 0.8707(2) 0.37217(12) 0.58553(8) 0.0365(4) Uani 1 d . .
N38 N 0.7831(2) 0.39109(12) 0.69217(8) 0.0163(4) Uani 1 d . .
C39 C 0.8910(2) 0.31741(15) 0.73298(11) 0.0174(5) Uani 1 d . .
C40 C 1.0273(2) 0.2633(2) 0.71216(11) 0.0221(5) Uani 1 d . .
H40 H 1.0564(2) 0.2763(2) 0.66629(11) 0.027 Uiso 1 calc R .
C41 C 1.1195(2) 0.1906(2) 0.75871(12) 0.0250(5) Uani 1 d . .
H41 H 1.2121(2) 0.1538(2) 0.74454(12) 0.030 Uiso 1 calc R .
C42 C 1.0783(2) 0.1707(2) 0.82594(12) 0.0248(5) Uani 1 d . .
H42 H 1.1416(2) 0.1190(2) 0.85701(12) 0.030 Uiso 1 calc R .
C43 C 0.9447(2) 0.2262(2) 0.84824(11) 0.0211(5) Uani 1 d . .
H43 H 0.9179(2) 0.2135(2) 0.89441(11) 0.025 Uiso 1 calc R .
C44 C 0.8507(2) 0.30079(15) 0.80194(11) 0.0173(5) Uani 1 d . .
N45 N 0.7155(2) 0.36424(12) 0.81612(8) 0.0163(4) Uani 1 d . .
O46 O 0.7021(2) 0.31722(11) 0.93230(7) 0.0283(4) Uani 1 d . .
C46 C 0.6560(2) 0.3699(2) 0.87777(11) 0.0184(5) Uani 1 d . .
C47 C 0.5178(2) 0.4553(2) 0.87296(10) 0.0183(5) Uani 1 d . .
C48 C 0.4382(2) 0.4774(2) 0.92941(11) 0.0225(5) Uani 1 d . .
H48 H 0.4662(2) 0.4358(2) 0.97234(11) 0.027 Uiso 1 calc R .
C49 C 0.3176(2) 0.5603(2) 0.92304(11) 0.0231(5) Uani 1 d . .
H49 H 0.2635(2) 0.5777(2) 0.96159(11) 0.028 Uiso 1 calc R .
C50 C 0.2767(2) 0.6174(2) 0.85995(11) 0.0222(5) Uani 1 d . .
H50 H 0.1934(2) 0.6744(2) 0.85421(11) 0.027 Uiso 1 calc R .
C51 C 0.3600(2) 0.5901(2) 0.80479(11) 0.0199(5) Uani 1 d . .
H51 H 0.3313(2) 0.6293(2) 0.76132(11) 0.024 Uiso 1 calc R .
N52 N 0.4783(2) 0.51114(12) 0.81037(8) 0.0158(4) Uani 1 d . .
N60 N 0.7145(2) 1.04558(12) 0.76051(9) 0.0192(4) Uani 1 d . .
C61 C 0.7608(2) 0.93908(15) 0.80427(11) 0.0202(5) Uani 1 d . .
H61A H 0.6715(2) 0.92028(15) 0.82507(11) 0.024 Uiso 1 calc R .
H61B H 0.8059(2) 0.89102(15) 0.77500(11) 0.024 Uiso 1 calc R .
C62 C 0.8682(3) 0.9256(2) 0.85956(12) 0.0286(6) Uani 1 d . .
H62A H 0.9612(3) 0.9392(2) 0.83941(12) 0.034 Uiso 1 calc R .
H62B H 0.8265(3) 0.9749(2) 0.88834(12) 0.034 Uiso 1 calc R .
C63 C 0.8995(3) 0.8189(2) 0.90188(11) 0.0263(5) Uani 1 d . .
H63A H 0.9452(3) 0.7700(2) 0.87322(11) 0.032 Uiso 1 calc R .
H63B H 0.8056(3) 0.8044(2) 0.91984(11) 0.032 Uiso 1 calc R .
C64 C 1.0010(3) 0.8037(2) 0.95998(11) 0.0328(6) Uani 1 d . .
H64A H 1.0180(3) 0.7338(2) 0.98586(11) 0.049 Uiso 1 calc R .
H64B H 0.9554(3) 0.8509(2) 0.98906(11) 0.049 Uiso 1 calc R .
H64C H 1.0950(3) 0.8166(2) 0.94244(11) 0.049 Uiso 1 calc R .
C65 C 0.6013(2) 1.0437(2) 0.71215(11) 0.0220(5) Uani 1 d . .
H65A H 0.5219(2) 1.0182(2) 0.73849(11) 0.026 Uiso 1 calc R .
H65B H 0.6486(2) 0.9945(2) 0.68389(11) 0.026 Uiso 1 calc R .
C66 C 0.5323(3) 1.1447(2) 0.66634(11) 0.0263(5) Uani 1 d . .
H66A H 0.6079(3) 1.1826(2) 0.65203(11) 0.032 Uiso 1 calc R .
H66B H 0.4542(3) 1.1857(2) 0.69125(11) 0.032 Uiso 1 calc R .
C67 C 0.4661(3) 1.1293(2) 0.60417(12) 0.0321(6) Uani 1 d . .
H67A H 0.4073(3) 1.0792(2) 0.61847(12) 0.038 Uiso 1 calc R .
H67B H 0.3992(3) 1.1942(2) 0.58214(12) 0.038 Uiso 1 calc R .
C68 C 0.5840(3) 1.0920(2) 0.55347(12) 0.0397(7) Uani 1 d . .
H68A H 0.5366(3) 1.0833(2) 0.51485(12) 0.060 Uiso 1 calc R .
H68B H 0.6494(3) 1.0269(2) 0.57474(12) 0.060 Uiso 1 calc R .
H68C H 0.6413(3) 1.1420(2) 0.53840(12) 0.060 Uiso 1 calc R .
C69 C 0.6509(2) 1.1234(2) 0.80307(11) 0.0218(5) Uani 1 d . .
H69A H 0.6199(2) 1.1911(2) 0.77292(11) 0.026 Uiso 1 calc R .
H69B H 0.7297(2) 1.1252(2) 0.83184(11) 0.026 Uiso 1 calc R .
C70 C 0.5201(3) 1.1049(2) 0.84791(12) 0.0290(6) Uani 1 d . .
H70A H 0.4294(3) 1.1302(2) 0.82097(12) 0.035 Uiso 1 calc R .
H70B H 0.5348(3) 1.0311(2) 0.86524(12) 0.035 Uiso 1 calc R .
C71 C 0.5015(3) 1.1573(2) 0.90597(13) 0.0398(7) Uani 1 d . .
H71A H 0.4782(3) 1.2316(2) 0.88843(13) 0.048 Uiso 1 calc R .
H71B H 0.5957(3) 1.1369(2) 0.93009(13) 0.048 Uiso 1 calc R .
C72 C 0.3812(3) 1.1330(2) 0.95521(14) 0.0486(8) Uani 1 d . .
H72A H 0.3743(3) 1.1691(2) 0.99175(14) 0.073 Uiso 1 calc R .
H72B H 0.4047(3) 1.0597(2) 0.97365(14) 0.073 Uiso 1 calc R .
H72C H 0.2870(3) 1.1544(2) 0.93197(14) 0.073 Uiso 1 calc R .
C73 C 0.8469(2) 1.0741(2) 0.72272(11) 0.0214(5) Uani 1 d . .
H73A H 0.8134(2) 1.1435(2) 0.69510(11) 0.026 Uiso 1 calc R .
H73B H 0.9166(2) 1.0763(2) 0.75594(11) 0.026 Uiso 1 calc R .
C74 C 0.9297(3) 1.0046(2) 0.67731(12) 0.0325(6) Uani 1 d . .
H74A H 0.9740(3) 0.9367(2) 0.70493(12) 0.039 Uiso 1 calc R .
H74B H 0.8598(3) 0.9970(2) 0.64620(12) 0.039 Uiso 1 calc R .
C75 C 1.0488(3) 1.0454(2) 0.63736(13) 0.0409(7) Uani 1 d . .
H75A H 1.1212(3) 1.0493(2) 0.66876(13) 0.049 Uiso 1 calc R .
H75B H 1.0047(3) 1.1153(2) 0.61240(13) 0.049 Uiso 1 calc R .
C76 C 1.1289(3) 0.9821(2) 0.58792(13) 0.0408(7) Uani 1 d . .
H76A H 1.2045(3) 1.0129(2) 0.56379(13) 0.061 Uiso 1 calc R .
H76B H 1.0586(3) 0.9793(2) 0.55582(13) 0.061 Uiso 1 calc R .
H76C H 1.1752(3) 0.9132(2) 0.61226(13) 0.061 Uiso 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
N100 Fe1 N15 95.74(8) . . ?
N100 Fe1 N8 95.67(8) . . ?
N15 Fe1 N8 83.48(7) . . ?
N100 Fe1 N22 91.85(8) . . ?
N15 Fe1 N22 82.34(7) . . ?
N8 Fe1 N22 164.53(7) . . ?
N100 Fe1 N1 90.71(7) . . ?
N15 Fe1 N1 165.13(7) . . ?
N8 Fe1 N1 82.56(7) . . ?
N22 Fe1 N1 110.89(7) . . ?
N100 Fe1 N9 173.80(7) . . ?
N15 Fe1 N9 89.26(7) . . ?
N8 Fe1 N9 88.51(7) . . ?
N22 Fe1 N9 85.18(7) . . ?
N1 Fe1 N9 85.29(7) . . ?
N100 Fe2 N38 94.29(7) . . ?
N100 Fe2 N45 95.74(8) . . ?
N38 Fe2 N45 83.53(7) . . ?
N100 Fe2 N31 91.28(8) . . ?
N38 Fe2 N31 82.18(7) . . ?
N45 Fe2 N31 164.51(7) . . ?
N100 Fe2 N52 89.44(7) . . ?
N38 Fe2 N52 165.71(7) . . ?
N45 Fe2 N52 82.37(7) . . ?
N31 Fe2 N52 111.56(7) . . ?
N100 Fe2 N19 173.97(7) . . ?
N38 Fe2 N19 90.59(7) . . ?
N45 Fe2 N19 88.32(7) . . ?
N31 Fe2 N19 85.87(7) . . ?
N52 Fe2 N19 86.67(7) . . ?
N10 N9 Fe1 120.05(14) . . ?
N11 N10 N9 177.9(2) . . ?
N20 N19 Fe2 122.55(15) . . ?
N21 N20 N19 177.4(2) . . ?
Fe2 N100 Fe1 176.68(11) . . ?
C2 N1 C6 117.5(2) . . ?
C2 N1 Fe1 131.22(14) . . ?
C6 N1 Fe1 111.23(13) . . ?
N1 C2 C3 123.1(2) . . ?
C2 C3 C4 118.9(2) . . ?
C5 C4 C3 118.5(2) . . ?
C6 C5 C4 120.0(2) . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C7 116.2(2) . . ?
C5 C6 C7 121.8(2) . . ?
O7 C7 N8 128.2(2) . . ?
O7 C7 C6 120.6(2) . . ?
N8 C7 C6 111.2(2) . . ?
C7 N8 C9 126.9(2) . . ?
C7 N8 Fe1 118.57(14) . . ?
C9 N8 Fe1 114.40(14) . . ?
C10 C9 N8 126.4(2) . . ?
C10 C9 C14 119.9(2) . . ?
N8 C9 C14 113.7(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 C12 121.3(2) . . ?
C11 C12 C13 120.2(2) . . ?
C14 C13 C12 119.1(2) . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 N15 126.2(2) . . ?
C9 C14 N15 113.4(2) . . ?
C16 N15 C14 126.4(2) . . ?
C16 N15 Fe1 119.07(14) . . ?
C14 N15 Fe1 114.41(14) . . ?
O16 C16 N15 128.7(2) . . ?
O16 C16 C17 121.0(2) . . ?
N15 C16 C17 110.2(2) . . ?
N22 C17 C18 121.8(2) . . ?
N22 C17 C16 116.6(2) . . ?
C18 C17 C16 121.6(2) . . ?
C17 C18 C19 119.4(2) . . ?
C20 C19 C18 118.9(2) . . ?
C19 C20 C21 119.3(2) . . ?
N22 C21 C20 122.2(2) . . ?
C21 N22 C17 118.4(2) . . ?
C21 N22 Fe1 130.13(15) . . ?
C17 N22 Fe1 111.41(13) . . ?
C32 N31 C36 118.6(2) . . ?
C32 N31 Fe2 129.80(15) . . ?
C36 N31 Fe2 111.58(14) . . ?
N31 C32 C33 122.9(2) . . ?
C34 C33 C32 118.7(2) . . ?
C35 C34 C33 118.8(2) . . ?
C34 C35 C36 120.1(2) . . ?
N31 C36 C35 121.0(2) . . ?
N31 C36 C37 116.3(2) . . ?
C35 C36 C37 122.8(2) . . ?
O37 C37 N38 127.9(2) . . ?
O37 C37 C36 121.3(2) . . ?
N38 C37 C36 110.8(2) . . ?
C37 N38 C39 126.6(2) . . ?
C37 N38 Fe2 119.05(14) . . ?
C39 N38 Fe2 114.33(13) . . ?
C40 C39 N38 126.8(2) . . ?
C40 C39 C44 120.0(2) . . ?
N38 C39 C44 113.2(2) . . ?
C41 C40 C39 119.6(2) . . ?
C40 C41 C42 120.8(2) . . ?
C41 C42 C43 120.6(2) . . ?
C42 C43 C44 119.4(2) . . ?
N45 C44 C43 126.5(2) . . ?
N45 C44 C39 113.9(2) . . ?
C43 C44 C39 119.5(2) . . ?
C46 N45 C44 126.3(2) . . ?
C46 N45 Fe2 118.96(14) . . ?
C44 N45 Fe2 114.08(13) . . ?
O46 C46 N45 128.3(2) . . ?
O46 C46 C47 121.1(2) . . ?
N45 C46 C47 110.6(2) . . ?
N52 C47 C48 121.9(2) . . ?
N52 C47 C46 116.6(2) . . ?
C48 C47 C46 121.5(2) . . ?
C47 C48 C49 119.5(2) . . ?
C50 C49 C48 119.1(2) . . ?
C49 C50 C51 118.7(2) . . ?
N52 C51 C50 122.8(2) . . ?
C51 N52 C47 118.0(2) . . ?
C51 N52 Fe2 130.43(14) . . ?
C47 N52 Fe2 111.38(13) . . ?
C69 N60 C65 111.0(2) . . ?
C69 N60 C73 107.3(2) . . ?
C65 N60 C73 110.8(2) . . ?
C69 N60 C61 110.8(2) . . ?
C65 N60 C61 106.7(2) . . ?
C73 N60 C61 110.2(2) . . ?
C62 C61 N60 115.5(2) . . ?
C63 C62 C61 110.7(2) . . ?
C62 C63 C64 112.4(2) . . ?
N60 C65 C66 115.6(2) . . ?
C65 C66 C67 111.1(2) . . ?
C68 C67 C66 112.5(2) . . ?
N60 C69 C70 115.4(2) . . ?
C71 C70 C69 111.7(2) . . ?
C70 C71 C72 113.2(2) . . ?
C74 C73 N60 116.3(2) . . ?
C75 C74 C73 111.8(2) . . ?
C74 C75 C76 113.9(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 N100 1.644(2) . ?
Fe1 N15 1.902(2) . ?
Fe1 N8 1.913(2) . ?
Fe1 N22 2.007(2) . ?
Fe1 N1 2.013(2) . ?
Fe1 N9 2.060(2) . ?
Fe2 N100 1.642(2) . ?
Fe2 N38 1.901(2) . ?
Fe2 N45 1.911(2) . ?
Fe2 N31 2.009(2) . ?
Fe2 N52 2.023(2) . ?
Fe2 N19 2.071(2) . ?
N9 N10 1.195(2) . ?
N10 N11 1.165(2) . ?
N19 N20 1.202(3) . ?
N20 N21 1.166(3) . ?
N1 C2 1.340(3) . ?
N1 C6 1.365(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.373(3) . ?
C6 C7 1.504(3) . ?
O7 C7 1.242(2) . ?
C7 N8 1.338(3) . ?
N8 C9 1.404(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.391(3) . ?
C14 N15 1.414(3) . ?
N15 C16 1.345(3) . ?
C16 O16 1.227(3) . ?
C16 C17 1.503(3) . ?
C17 N22 1.355(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.386(3) . ?
C21 N22 1.344(3) . ?
N31 C32 1.333(3) . ?
N31 C36 1.362(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.374(3) . ?
C35 C36 1.387(3) . ?
C36 C37 1.490(3) . ?
C37 O37 1.240(2) . ?
C37 N38 1.344(3) . ?
N38 C39 1.405(3) . ?
C39 C40 1.397(3) . ?
C39 C44 1.419(3) . ?
C40 C41 1.383(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.399(3) . ?
C44 N45 1.398(3) . ?
N45 C46 1.353(3) . ?
O46 C46 1.228(2) . ?
C46 C47 1.506(3) . ?
C47 N52 1.362(3) . ?
C47 C48 1.379(3) . ?
C48 C49 1.380(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.393(3) . ?
C51 N52 1.335(3) . ?
N60 C69 1.516(3) . ?
N60 C65 1.516(3) . ?
N60 C73 1.521(3) . ?
N60 C61 1.525(3) . ?
C61 C62 1.519(3) . ?
C62 C63 1.514(3) . ?
C63 C64 1.522(3) . ?
C65 C66 1.519(3) . ?
C66 C67 1.536(3) . ?
C67 C68 1.532(3) . ?
C69 C70 1.529(3) . ?
C70 C71 1.504(3) . ?
C71 C72 1.521(3) . ?
C73 C74 1.518(3) . ?
C74 C75 1.505(3) . ?
C75 C76 1.519(3) . ?
