#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309837.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_4309837
loop_
_publ_author_name
'Laura B. Picraux'
'Amanda L. Smeigh'
'Dong Guo'
'James K. McCusker'
_publ_contact_author_address
;
Department of Chemistry
Michigan State University
East Lansing, MI 48824
USA
;
_publ_contact_author_email       jkm@cem.msu.edu
_publ_contact_author_fax         '(517) 353-1793'
_publ_contact_author_name        'Dr. James K. McCusker'
_publ_contact_author_phone       '(517) 355-9715 ext.106'
_publ_section_title
;
Intramolecular Energy Transfer Involving Heisenberg Spin-Coupled Dinuclear
Iron-Oxo Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7846
_journal_page_last               7859
_journal_paper_doi               10.1021/ic0506761
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H45 Cl3 Fe2 N8 O16'
_chemical_formula_weight         1207.97
_chemical_name_common            '[Fe2OnapTPA2](ClO4)3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.489(5)
_cell_length_b                   22.414(5)
_cell_length_c                   10.422(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5253.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43808
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.782
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+5.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6736
_reflns_number_total             7547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506761si20050502_110933_2.cif
_cod_data_source_block           complex_9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5253.2(18)
_cod_database_code               4309837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 -0.23670(4) 0.84458(4) -1.08197(7) 0.0286(2) Uani 1 1 d . . .
Fe2 Fe -0.37336(3) 0.84906(3) -1.18428(8) 0.0281(2) Uani 1 1 d . . .
O1 O -0.31649(16) 0.84346(15) -1.0650(4) 0.0268(8) Uani 1 1 d . . .
O2 O -0.32074(18) 0.8640(2) -1.3397(4) 0.0400(10) Uani 1 1 d U . .
O3 O -0.22762(19) 0.8540(2) -1.2681(4) 0.0503(13) Uani 1 1 d U . .
N1 N -0.2203(2) 0.8433(2) -0.8757(5) 0.0314(11) Uani 1 1 d U . .
N2 N -0.2278(2) 0.7513(2) -1.0479(5) 0.0418(13) Uani 1 1 d U . .
N3 N -0.1384(2) 0.8388(2) -1.0728(5) 0.0387(11) Uani 1 1 d U . .
N4 N -0.2268(2) 0.9367(2) -1.0314(5) 0.0409(12) Uani 1 1 d U . .
N5 N -0.4468(2) 0.8568(2) -1.3280(5) 0.0362(12) Uani 1 1 d U . .
N6 N -0.3950(2) 0.9413(2) -1.1817(5) 0.0369(11) Uani 1 1 d U . .
N7 N -0.4480(2) 0.8365(2) -1.0633(5) 0.0295(10) Uani 1 1 d U . .
N8 N -0.3862(2) 0.7595(2) -1.2510(5) 0.0335(11) Uani 1 1 d U . .
C1 C -0.2172(3) 0.7093(3) -1.1363(8) 0.0591(19) Uani 1 1 d U . .
H1A H -0.2156 0.7204 -1.2222 0.071 Uiso 1 1 calc R . .
C2 C -0.2084(3) 0.6501(4) -1.1048(11) 0.072(2) Uani 1 1 d U . .
H2A H -0.2017 0.6215 -1.1677 0.087 Uiso 1 1 calc R . .
C3 C -0.2100(3) 0.6353(4) -0.9779(12) 0.076(2) Uani 1 1 d U . .
H3A H -0.2038 0.5958 -0.9538 0.091 Uiso 1 1 calc R . .
C4 C -0.2205(3) 0.6776(4) -0.8848(10) 0.067(2) Uani 1 1 d U . .
H4A H -0.2210 0.6674 -0.7984 0.080 Uiso 1 1 calc R . .
C5 C -0.2301(3) 0.7358(3) -0.9236(7) 0.0432(15) Uani 1 1 d U . .
C6 C -0.2465(3) 0.7852(3) -0.8326(6) 0.0376(14) Uani 1 1 d U . .
H6A H -0.2894 0.7887 -0.8282 0.045 Uiso 1 1 calc R . .
H6B H -0.2320 0.7756 -0.7473 0.045 Uiso 1 1 calc R . .
C7 C -0.1028(3) 0.8304(3) -1.1747(7) 0.0473(15) Uani 1 1 d U . .
H7A H -0.1188 0.8321 -1.2569 0.057 Uiso 1 1 calc R . .
C8 C -0.0433(3) 0.8194(3) -1.1594(8) 0.0517(17) Uani 1 1 d U . .
H8A H -0.0192 0.8141 -1.2310 0.062 Uiso 1 1 calc R . .
C9 C -0.0192(3) 0.8161(3) -1.0392(7) 0.0485(16) Uani 1 1 d U . .
H9A H 0.0211 0.8086 -1.0280 0.058 Uiso 1 1 calc R . .
C10 C -0.0554(3) 0.8239(3) -0.9365(7) 0.0398(15) Uani 1 1 d U . .
H10A H -0.0402 0.8218 -0.8537 0.048 Uiso 1 1 calc R . .
C11 C -0.1153(3) 0.8350(3) -0.9563(6) 0.0306(13) Uani 1 1 d U . .
C12 C -0.1560(3) 0.8471(3) -0.8436(6) 0.0399(15) Uani 1 1 d U . .
H12A H -0.1472 0.8187 -0.7761 0.048 Uiso 1 1 calc R . .
H12B H -0.1475 0.8867 -0.8106 0.048 Uiso 1 1 calc R . .
C13 C -0.2135(3) 0.9818(3) -1.1103(8) 0.0588(19) Uani 1 1 d U . .
H13A H -0.2041 0.9736 -1.1954 0.071 Uiso 1 1 calc R . .
C14 C -0.2135(4) 1.0395(4) -1.0692(11) 0.079(2) Uani 1 1 d U . .
H14A H -0.2040 1.0699 -1.1264 0.094 Uiso 1 1 calc R . .
C15 C -0.2273(4) 1.0534(4) -0.9435(11) 0.082(2) Uani 1 1 d U . .
H15A H -0.2287 1.0927 -0.9154 0.098 Uiso 1 1 calc R . .
C16 C -0.2391(4) 1.0061(3) -0.8603(9) 0.064(2) Uani 1 1 d U . .
H16A H -0.2472 1.0134 -0.7742 0.076 Uiso 1 1 calc R . .
C17 C -0.2387(3) 0.9486(3) -0.9066(6) 0.0433(15) Uani 1 1 d U . .
C18 C -0.2530(3) 0.8957(3) -0.8281(6) 0.0373(14) Uani 1 1 d U . .
H18A H -0.2424 0.9031 -0.7394 0.045 Uiso 1 1 calc R . .
H18B H -0.2954 0.8879 -0.8319 0.045 Uiso 1 1 calc R . .
C19 C -0.3812(3) 0.9781(3) -1.0862(7) 0.0436(15) Uani 1 1 d U . .
H19A H -0.3593 0.9630 -1.0178 0.052 Uiso 1 1 calc R . .
C20 C -0.3973(4) 1.0370(3) -1.0831(8) 0.0598(17) Uani 1 1 d U . .
H20A H -0.3870 1.0619 -1.0153 0.072 Uiso 1 1 calc R . .
C21 C -0.4300(4) 1.0573(3) -1.1871(8) 0.071(2) Uani 1 1 d U . .
H21A H -0.4421 1.0970 -1.1889 0.086 Uiso 1 1 calc R . .
C22 C -0.4448(4) 1.0214(4) -1.2852(7) 0.063(2) Uani 1 1 d U . .
H22A H -0.4659 1.0360 -1.3552 0.076 Uiso 1 1 calc R . .
C23 C -0.4278(3) 0.9619(3) -1.2796(6) 0.0464(15) Uani 1 1 d U . .
C24 C -0.4417(3) 0.9170(3) -1.3854(6) 0.0476(16) Uani 1 1 d U . .
H24A H -0.4787 0.9276 -1.4274 0.057 Uiso 1 1 calc R . .
H24B H -0.4103 0.9173 -1.4492 0.057 Uiso 1 1 calc R . .
C25 C -0.4440(3) 0.8285(3) -0.9363(6) 0.0335(13) Uani 1 1 d U . .
H25A H -0.4066 0.8266 -0.8984 0.040 Uiso 1 1 calc R . .
C26 C -0.4938(3) 0.8231(3) -0.8602(6) 0.0390(14) Uani 1 1 d U . .
H26A H -0.4901 0.8168 -0.7723 0.047 Uiso 1 1 calc R . .
C27 C -0.5497(3) 0.8271(3) -0.9162(6) 0.0444(16) Uani 1 1 d U . .
H27A H -0.5841 0.8234 -0.8673 0.053 Uiso 1 1 calc R . .
C28 C -0.5526(3) 0.8371(3) -1.0487(7) 0.0421(15) Uani 1 1 d U . .
H28A H -0.5893 0.8411 -1.0890 0.051 Uiso 1 1 calc R . .
C29 C -0.5015(3) 0.8409(3) -1.1180(6) 0.0321(13) Uani 1 1 d U . .
C30 C -0.5050(3) 0.8490(3) -1.2625(6) 0.0399(15) Uani 1 1 d U . .
H30A H -0.5247 0.8145 -1.2991 0.048 Uiso 1 1 calc R . .
H30B H -0.5295 0.8836 -1.2805 0.048 Uiso 1 1 calc R . .
C31 C -0.3663(2) 0.7111(2) -1.1875(7) 0.0362(13) Uani 1 1 d U . .
H31A H -0.3470 0.7157 -1.1092 0.043 Uiso 1 1 calc R . .
C32 C -0.3744(3) 0.6542(3) -1.2381(7) 0.0455(16) Uani 1 1 d U . .
H32A H -0.3596 0.6209 -1.1956 0.055 Uiso 1 1 calc R . .
C33 C -0.4044(3) 0.6482(3) -1.3514(8) 0.0514(17) Uani 1 1 d U . .
H33A H -0.4102 0.6105 -1.3868 0.062 Uiso 1 1 calc R . .
C34 C -0.4258(3) 0.6976(3) -1.4122(6) 0.0476(16) Uani 1 1 d U . .
H34A H -0.4471 0.6938 -1.4883 0.057 Uiso 1 1 calc R . .
C35 C -0.4158(3) 0.7524(3) -1.3615(6) 0.0376(13) Uani 1 1 d U . .
C36 C -0.4358(3) 0.8102(3) -1.4257(6) 0.0400(15) Uani 1 1 d U . .
H36A H -0.4054 0.8237 -1.4850 0.048 Uiso 1 1 calc R . .
H36B H -0.4720 0.8031 -1.4742 0.048 Uiso 1 1 calc R . .
C37 C -0.2664(3) 0.8653(3) -1.3547(6) 0.0391(14) Uani 1 1 d U . .
C38 C -0.2438(3) 0.8802(3) -1.4872(6) 0.0480(16) Uani 1 1 d U A .
H38A H -0.2318 0.8435 -1.5293 0.058 Uiso 1 1 calc R . .
H38B H -0.2761 0.8973 -1.5366 0.058 Uiso 1 1 calc R . .
C39 C -0.1926(3) 0.9226(3) -1.4888(6) 0.0418(14) Uani 1 1 d U . .
C40 C -0.1378(6) 0.9030(6) -1.5264(10) 0.041(2) Uani 0.70 1 d PU A 1
H40A H -0.1328 0.8630 -1.5473 0.049 Uiso 0.70 1 calc PR A 1
C41 C -0.0877(4) 0.9422(4) -1.5347(11) 0.049(2) Uani 0.70 1 d PU A 1
C42 C -0.0316(4) 0.9221(4) -1.5734(13) 0.058(2) Uani 0.70 1 d PU A 1
H42A H -0.0259 0.8820 -1.5931 0.069 Uiso 0.70 1 calc PR A 1
C43 C 0.0152(5) 0.9613(5) -1.5823(17) 0.085(3) Uani 0.75 1 d PU A 1
H43A H 0.0519 0.9481 -1.6122 0.103 Uiso 0.75 1 calc PR A 1
C44 C 0.0079(5) 1.0199(5) -1.5471(16) 0.092(3) Uani 0.75 1 d PU A 1
H44A H 0.0401 1.0458 -1.5495 0.111 Uiso 0.75 1 calc PR A 1
C45 C -0.0462(5) 1.0402(6) -1.5089(16) 0.074(3) Uani 0.67 1 d PU A 1
H45A H -0.0505 1.0793 -1.4805 0.089 Uiso 0.67 1 calc PR A 1
C46 C -0.0956(7) 1.0020(7) -1.5123(16) 0.057(3) Uani 0.60 1 d PU A 1
C47 C -0.1496(7) 1.0228(11) -1.462(2) 0.052(3) Uani 0.60 1 d PU A 1
H47A H -0.1518 1.0608 -1.4268 0.063 Uiso 0.60 1 calc PR A 1
C48 C -0.1962(11) 0.9892(11) -1.466(3) 0.044(3) Uani 0.50 1 d PU A 1
H48A H -0.2334 1.0066 -1.4539 0.052 Uiso 0.50 1 calc PR A 1
C40' C -0.1340(16) 0.9055(17) -1.478(3) 0.047(3) Uani 0.30 1 d PU A 2
H40B H -0.1227 0.8661 -1.4909 0.056 Uiso 0.30 1 calc PR A 2
C41' C -0.0883(11) 0.9533(11) -1.445(3) 0.054(3) Uani 0.30 1 d PU A 2
C42' C -0.0317(11) 0.9372(12) -1.411(3) 0.064(4) Uani 0.30 1 d PU A 2
H42B H -0.0231 0.8969 -1.4014 0.077 Uiso 0.30 1 calc PR A 2
C43' C 0.0125(14) 0.9776(14) -1.391(4) 0.067(5) Uani 0.25 1 d PU A 2
H43B H 0.0522 0.9667 -1.3829 0.081 Uiso 0.25 1 calc PR A 2
C44' C -0.0073(15) 1.0393(14) -1.382(4) 0.070(4) Uani 0.25 1 d PU A 2
H44B H 0.0197 1.0688 -1.3583 0.085 Uiso 0.25 1 calc PR A 2
C45' C -0.0566(11) 1.0523(11) -1.403(3) 0.069(4) Uani 0.33 1 d PU A 2
H45B H -0.0684 1.0917 -1.3908 0.083 Uiso 0.33 1 calc PR A 2
C46' C -0.1030(12) 1.0063(11) -1.452(3) 0.058(3) Uani 0.40 1 d PU A 2
C47' C -0.1679(11) 1.0208(18) -1.461(3) 0.052(3) Uani 0.40 1 d PU A 2
H47B H -0.1799 1.0605 -1.4594 0.062 Uiso 0.40 1 calc PR A 2
C48' C -0.2084(11) 0.9785(11) -1.471(3) 0.045(3) Uani 0.50 1 d PU A 2
H48B H -0.2485 0.9883 -1.4662 0.054 Uiso 0.50 1 calc PR A 2
Cl1 Cl -0.38400(7) -0.30602(9) 0.24817(17) 0.0513(5) Uani 1 1 d U . .
O10 O -0.3725(2) -0.3042(3) 0.1132(5) 0.0712(16) Uani 1 1 d . . .
O11 O -0.3418(3) -0.3397(3) 0.3116(7) 0.107(2) Uani 1 1 d U . .
O12 O -0.4430(3) -0.3237(3) 0.2704(6) 0.089(2) Uani 1 1 d U . .
O13 O -0.3784(3) -0.2462(3) 0.3000(7) 0.0885(19) Uani 1 1 d . . .
Cl2 Cl -0.38556(7) 0.00003(7) -0.67866(19) 0.0458(4) Uani 1 1 d . . .
O20 O -0.3376(3) -0.0014(3) -0.5927(8) 0.107(3) Uani 1 1 d . . .
O21 O -0.3907(3) -0.0555(3) -0.7371(9) 0.115(3) Uani 1 1 d . . .
O22 O -0.3762(3) 0.0462(3) -0.7708(6) 0.089(2) Uani 1 1 d . . .
O23 O -0.4400(3) 0.0139(3) -0.6140(6) 0.0828(19) Uani 1 1 d . . .
Cl3 Cl -0.11178(9) 0.72420(9) -0.52665(19) 0.0590(5) Uani 1 1 d DU . .
O30 O -0.1453(7) 0.7034(7) -0.4244(13) 0.097(4) Uani 0.40 1 d PDU B 1
O31 O -0.1381(6) 0.7389(6) -0.6325(11) 0.106(3) Uani 0.55 1 d PDU B 1
O32 O -0.0714(5) 0.7696(5) -0.4849(13) 0.113(3) Uani 0.70 1 d PDU B 1
O33 O -0.0723(4) 0.6750(4) -0.5469(9) 0.109(3) Uani 0.80 1 d PDU B 1
O30' O -0.1660(5) 0.7561(6) -0.5431(15) 0.126(4) Uani 0.60 1 d PDU B 2
O31' O -0.0880(8) 0.7582(7) -0.4236(13) 0.095(4) Uani 0.45 1 d PDU B 2
O32' O -0.1262(8) 0.6720(6) -0.4689(18) 0.075(4) Uani 0.30 1 d PDU B 2
O33' O -0.0811(10) 0.7265(11) -0.6305(17) 0.086(4) Uani 0.20 1 d PDU B 2
O1W O -0.2760(3) -0.2812(4) 0.5442(8) 0.108(2) 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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O3 101.65(18) . . ?
O1 Fe1 N2 93.62(17) . . ?
O3 Fe1 N2 105.1(2) . . ?
O1 Fe1 N4 95.32(18) . . ?
O3 Fe1 N4 97.4(2) . . ?
N2 Fe1 N4 153.5(2) . . ?
O1 Fe1 N1 94.10(18) . . ?
O3 Fe1 N1 163.39(17) . . ?
N2 Fe1 N1 78.9(2) . . ?
N4 Fe1 N1 75.66(19) . . ?
O1 Fe1 N3 170.89(18) . . ?
O3 Fe1 N3 86.87(19) . . ?
N2 Fe1 N3 80.91(18) . . ?
N4 Fe1 N3 86.7(2) . . ?
N1 Fe1 N3 77.76(19) . . ?
O1 Fe2 O2 98.58(17) . . ?
O1 Fe2 N7 98.28(18) . . ?
O2 Fe2 N7 163.13(18) . . ?
O1 Fe2 N6 102.90(18) . . ?
O2 Fe2 N6 89.0(2) . . ?
N7 Fe2 N6 86.54(19) . . ?
O1 Fe2 N8 104.84(18) . . ?
O2 Fe2 N8 88.54(18) . . ?
N7 Fe2 N8 87.83(18) . . ?
N6 Fe2 N8 152.2(2) . . ?
O1 Fe2 N5 177.98(19) . . ?
O2 Fe2 N5 83.30(18) . . ?
N7 Fe2 N5 79.83(18) . . ?
N6 Fe2 N5 76.34(19) . . ?
N8 Fe2 N5 75.87(19) . . ?
Fe2 O1 Fe1 130.0(2) . . ?
C37 O2 Fe2 133.0(4) . . ?
C37 O3 Fe1 130.3(4) . . ?
C18 N1 C12 111.4(5) . . ?
C18 N1 C6 113.3(5) . . ?
C12 N1 C6 111.4(5) . . ?
C18 N1 Fe1 103.7(3) . . ?
C12 N1 Fe1 112.6(4) . . ?
C6 N1 Fe1 103.9(4) . . ?
C5 N2 C1 119.3(6) . . ?
C5 N2 Fe1 114.3(4) . . ?
C1 N2 Fe1 126.3(5) . . ?
C11 N3 C7 118.8(5) . . ?
C11 N3 Fe1 115.8(4) . . ?
C7 N3 Fe1 124.6(4) . . ?
C13 N4 C17 119.0(6) . . ?
C13 N4 Fe1 127.0(5) . . ?
C17 N4 Fe1 113.9(4) . . ?
C24 N5 C36 110.6(5) . . ?
C24 N5 C30 111.2(5) . . ?
C36 N5 C30 112.3(5) . . ?
C24 N5 Fe2 106.6(4) . . ?
C36 N5 Fe2 106.5(4) . . ?
C30 N5 Fe2 109.5(4) . . ?
C19 N6 C23 119.0(5) . . ?
C19 N6 Fe2 124.1(4) . . ?
C23 N6 Fe2 116.8(4) . . ?
C29 N7 C25 119.5(5) . . ?
C29 N7 Fe2 116.8(4) . . ?
C25 N7 Fe2 123.6(4) . . ?
C35 N8 C31 119.5(6) . . ?
C35 N8 Fe2 117.1(4) . . ?
C31 N8 Fe2 123.4(4) . . ?
N2 C1 C2 122.5(9) . . ?
N2 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 117.4(8) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 118.1(10) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
N2 C5 C4 121.3(8) . . ?
N2 C5 C6 115.3(6) . . ?
C4 C5 C6 123.3(7) . . ?
N1 C6 C5 110.8(5) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 121.0(7) . . ?
N3 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
N3 C11 C10 122.0(6) . . ?
N3 C11 C12 117.5(5) . . ?
C10 C11 C12 120.3(6) . . ?
N1 C12 C11 113.8(5) . . ?
N1 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 C14 121.7(8) . . ?
N4 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C16 117.5(8) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C17 C16 C15 119.5(8) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
N4 C17 C16 121.5(7) . . ?
N4 C17 C18 114.6(6) . . ?
C16 C17 C18 123.9(7) . . ?
N1 C18 C17 110.2(5) . . ?
N1 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N6 C19 C20 123.6(6) . . ?
N6 C19 H19A 118.2 . . ?
C20 C19 H19A 118.2 . . ?
C19 C20 C21 116.1(7) . . ?
C19 C20 H20A 122.0 . . ?
C21 C20 H20A 122.0 . . ?
C22 C21 C20 122.0(7) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 118.4(7) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
N6 C23 C22 120.9(6) . . ?
N6 C23 C24 115.9(6) . . ?
C22 C23 C24 123.1(6) . . ?
N5 C24 C23 108.9(5) . . ?
N5 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
N5 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N7 C25 C26 121.8(6) . . ?
N7 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C27 119.2(6) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 C28 117.9(6) . . ?
C26 C27 H27A 121.1 . . ?
C28 C27 H27A 121.1 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
N7 C29 C28 122.0(6) . . ?
N7 C29 C30 118.6(6) . . ?
C28 C29 C30 119.4(6) . . ?
N5 C30 C29 115.1(6) . . ?
N5 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
N5 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N8 C31 C32 120.5(6) . . ?
N8 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.6(7) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
N8 C35 C34 121.6(7) . . ?
N8 C35 C36 115.1(6) . . ?
C34 C35 C36 123.3(6) . . ?
N5 C36 C35 110.2(5) . . ?
N5 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N5 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O2 C37 O3 125.6(6) . . ?
O2 C37 C38 117.1(6) . . ?
O3 C37 C38 117.3(6) . . ?
C39 C38 C37 114.2(5) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C48' C39 C40 126.2(13) . . ?
C48' C39 C40' 121(2) . . ?
C40 C39 C40' 21.5(13) . . ?
C48' C39 C38 113.3(11) . . ?
C40 C39 C38 119.7(8) . . ?
C40' C39 C38 124.1(17) . . ?
C48' C39 C48 12.6(18) . . ?
C40 C39 C48 114.3(12) . . ?
C40' C39 C48 108.3(19) . . ?
C38 C39 C48 125.7(11) . . ?
C39 C40 C41 122.0(11) . . ?
C39 C40 H40A 119.0 . . ?
C41 C40 H40A 119.0 . . ?
C46 C41 C42 118.7(10) . . ?
C46 C41 C40 119.2(10) . . ?
C42 C41 C40 121.9(10) . . ?
C43 C42 C41 120.2(10) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 120.2(10) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 120.4(11) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 119.9(13) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 119.9(12) . . ?
C41 C46 C47 120.0(14) . . ?
C45 C46 C47 118.3(15) . . ?
C48 C47 C46 120(2) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C39 122(2) . . ?
C47 C48 H48A 118.9 . . ?
C39 C48 H48A 118.9 . . ?
C39 C40' C41' 118(3) . . ?
C39 C40' H40B 121.0 . . ?
C41' C40' H40B 121.0 . . ?
C46' C41' C42' 121(3) . . ?
C46' C41' C40' 119(3) . . ?
C42' C41' C40' 120(2) . . ?
C43' C42' C41' 123(3) . . ?
C43' C42' H42B 118.5 . . ?
C41' C42' H42B 118.5 . . ?
C42' C43' C44' 115(3) . . ?
C42' C43' H43B 122.6 . . ?
C44' C43' H43B 122.6 . . ?
C45' C44' C43' 121(3) . . ?
C45' C44' H44B 119.5 . . ?
C43' C44' H44B 119.5 . . ?
C44' C45' C46' 122(3) . . ?
C44' C45' H45B 118.8 . . ?
C46' C45' H45B 118.8 . . ?
C41' C46' C47' 118(3) . . ?
C41' C46' C45' 116(2) . . ?
C47' C46' C45' 122(2) . . ?
C48' C47' C46' 122(3) . . ?
C48' C47' H47B 119.2 . . ?
C46' C47' H47B 119.2 . . ?
C39 C48' C47' 121(2) . . ?
C39 C48' H48B 119.7 . . ?
C47' C48' H48B 119.7 . . ?
O11 Cl1 O12 114.6(5) . . ?
O11 Cl1 O10 111.2(4) . . ?
O12 Cl1 O10 109.9(3) . . ?
O11 Cl1 O13 105.5(5) . . ?
O12 Cl1 O13 106.3(4) . . ?
O10 Cl1 O13 108.9(4) . . ?
O21 Cl2 O20 108.9(5) . . ?
O21 Cl2 O22 111.5(5) . . ?
O20 Cl2 O22 109.5(4) . . ?
O21 Cl2 O23 109.2(4) . . ?
O20 Cl2 O23 111.2(5) . . ?
O22 Cl2 O23 106.6(4) . . ?
O33' Cl3 O31 61.1(11) . . ?
O33' Cl3 O30 162.5(12) . . ?
O31 Cl3 O30 119.5(8) . . ?
O33' Cl3 O32' 122.5(11) . . ?
O31 Cl3 O32' 119.3(10) . . ?
O30 Cl3 O32' 40.4(9) . . ?
O33' Cl3 O32 83.5(12) . . ?
O31 Cl3 O32 111.5(7) . . ?
O30 Cl3 O32 110.5(8) . . ?
O32' Cl3 O32 129.1(10) . . ?
O33' Cl3 O33 64.8(11) . . ?
O31 Cl3 O33 110.8(7) . . ?
O30 Cl3 O33 101.1(7) . . ?
O32' Cl3 O33 63.2(8) . . ?
O32 Cl3 O33 101.5(6) . . ?
O33' Cl3 O31' 114.5(11) . . ?
O31 Cl3 O31' 132.8(9) . . ?
O30 Cl3 O31' 78.6(10) . . ?
O32' Cl3 O31' 102.5(9) . . ?
O32 Cl3 O31' 31.9(8) . . ?
O33 Cl3 O31' 106.9(8) . . ?
O33' Cl3 O30' 109.7(10) . . ?
O31 Cl3 O30' 51.5(7) . . ?
O30 Cl3 O30' 78.2(8) . . ?
O32' Cl3 O30' 106.4(9) . . ?
O32 Cl3 O30' 102.8(8) . . ?
O33 Cl3 O30' 154.2(7) . . ?
O31' Cl3 O30' 98.3(8) . . ?
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 O1 1.803(4) . ?
Fe1 O3 1.961(4) . ?
Fe1 N2 2.130(6) . ?
Fe1 N4 2.142(5) . ?
Fe1 N1 2.181(5) . ?
Fe1 N3 2.216(5) . ?
Fe2 O1 1.788(4) . ?
Fe2 O2 2.034(4) . ?
Fe2 N7 2.118(5) . ?
Fe2 N6 2.124(5) . ?
Fe2 N8 2.144(5) . ?
Fe2 N5 2.236(5) . ?
O2 C37 1.232(7) . ?
O3 C37 1.281(8) . ?
N1 C18 1.471(8) . ?
N1 C12 1.488(8) . ?
N1 C6 1.500(8) . ?
N2 C5 1.342(8) . ?
N2 C1 1.339(9) . ?
N3 C11 1.324(8) . ?
N3 C7 1.343(9) . ?
N4 C13 1.338(8) . ?
N4 C17 1.355(8) . ?
N5 C24 1.480(8) . ?
N5 C36 1.480(8) . ?
N5 C30 1.486(9) . ?
N6 C19 1.329(9) . ?
N6 C23 1.341(8) . ?
N7 C29 1.335(8) . ?
N7 C25 1.339(8) . ?
N8 C35 1.339(8) . ?
N8 C31 1.348(8) . ?
C1 C2 1.380(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.364(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.503(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.371(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.366(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.356(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.513(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.362(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.382(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.394(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.476(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.370(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.343(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.389(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.526(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.378(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.388(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.399(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.360(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.518(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.391(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.366(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.365(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.356(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.526(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.509(9) . ?
C38 C39 1.494(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C48' 1.32(3) . ?
C39 C40 1.366(15) . ?
C39 C40' 1.37(4) . ?
C39 C48 1.52(3) . ?
C40 C41 1.430(17) . ?
C40 H40A 0.9300 . ?
C41 C46 1.372(18) . ?
C41 C42 1.401(14) . ?
C42 C43 1.373(14) . ?
C42 H42A 0.9300 . ?
C43 C44 1.375(16) . ?
C43 H43A 0.9300 . ?
C44 C45 1.358(17) . ?
C44 H44A 0.9300 . ?
C45 C46 1.402(19) . ?
C45 H45A 0.9300 . ?
C46 C47 1.40(2) . ?
C47 C48 1.29(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C40' C41' 1.52(5) . ?
C40' H40B 0.9300 . ?
C41' C46' 1.24(3) . ?
C41' C42' 1.37(4) . ?
C42' C43' 1.36(4) . ?
C42' H42B 0.9300 . ?
C43' C44' 1.45(4) . ?
C43' H43B 0.9300 . ?
C44' C45' 1.17(4) . ?
C44' H44B 0.9300 . ?
C45' C46' 1.55(4) . ?
C45' H45B 0.9300 . ?
C46' C47' 1.50(3) . ?
C47' C48' 1.32(4) . ?
C47' H47B 0.9300 . ?
C48' H48B 0.9300 . ?
Cl1 O11 1.381(6) . ?
Cl1 O12 1.404(6) . ?
Cl1 O10 1.431(5) . ?
Cl1 O13 1.450(6) . ?
Cl2 O21 1.390(6) . ?
Cl2 O20 1.402(6) . ?
Cl2 O22 1.428(6) . ?
Cl2 O23 1.432(6) . ?
Cl3 O33' 1.284(15) . ?
Cl3 O31 1.294(10) . ?
Cl3 O30 1.386(11) . ?
Cl3 O32' 1.355(14) . ?
Cl3 O32 1.431(10) . ?
Cl3 O33 1.431(8) . ?
Cl3 O31' 1.421(13) . ?
Cl3 O30' 1.424(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe2 O1 Fe1 -4.6(3) . . . . ?
N7 Fe2 O1 Fe1 176.1(2) . . . . ?
N6 Fe2 O1 Fe1 -95.5(3) . . . . ?
N8 Fe2 O1 Fe1 86.2(3) . . . . ?
N5 Fe2 O1 Fe1 -163(5) . . . . ?
O3 Fe1 O1 Fe2 0.2(3) . . . . ?
N2 Fe1 O1 Fe2 -106.0(3) . . . . ?
N4 Fe1 O1 Fe2 98.9(3) . . . . ?
N1 Fe1 O1 Fe2 174.9(3) . . . . ?
N3 Fe1 O1 Fe2 -158.7(10) . . . . ?
O1 Fe2 O2 C37 4.4(6) . . . . ?
N7 Fe2 O2 C37 -178.0(6) . . . . ?
N6 Fe2 O2 C37 107.3(6) . . . . ?
N8 Fe2 O2 C37 -100.4(6) . . . . ?
N5 Fe2 O2 C37 -176.4(6) . . . . ?
O1 Fe1 O3 C37 9.4(7) . . . . ?
N2 Fe1 O3 C37 106.4(6) . . . . ?
N4 Fe1 O3 C37 -87.7(6) . . . . ?
N1 Fe1 O3 C37 -151.7(7) . . . . ?
N3 Fe1 O3 C37 -173.9(6) . . . . ?
O1 Fe1 N1 C18 -56.4(4) . . . . ?
O3 Fe1 N1 C18 105.1(8) . . . . ?
N2 Fe1 N1 C18 -149.3(4) . . . . ?
N4 Fe1 N1 C18 38.1(4) . . . . ?
N3 Fe1 N1 C18 127.8(4) . . . . ?
O1 Fe1 N1 C12 -177.0(4) . . . . ?
O3 Fe1 N1 C12 -15.6(9) . . . . ?
N2 Fe1 N1 C12 90.1(4) . . . . ?
N4 Fe1 N1 C12 -82.5(4) . . . . ?
N3 Fe1 N1 C12 7.1(4) . . . . ?
O1 Fe1 N1 C6 62.3(4) . . . . ?
O3 Fe1 N1 C6 -136.2(7) . . . . ?
N2 Fe1 N1 C6 -30.5(3) . . . . ?
N4 Fe1 N1 C6 156.8(4) . . . . ?
N3 Fe1 N1 C6 -113.5(4) . . . . ?
O1 Fe1 N2 C5 -79.7(4) . . . . ?
O3 Fe1 N2 C5 177.2(4) . . . . ?
N4 Fe1 N2 C5 29.9(7) . . . . ?
N1 Fe1 N2 C5 13.8(4) . . . . ?
N3 Fe1 N2 C5 93.0(4) . . . . ?
O1 Fe1 N2 C1 104.3(5) . . . . ?
O3 Fe1 N2 C1 1.2(5) . . . . ?
N4 Fe1 N2 C1 -146.1(5) . . . . ?
N1 Fe1 N2 C1 -162.2(5) . . . . ?
N3 Fe1 N2 C1 -83.0(5) . . . . ?
O1 Fe1 N3 C11 -24.5(14) . . . . ?
O3 Fe1 N3 C11 176.1(5) . . . . ?
N2 Fe1 N3 C11 -78.0(4) . . . . ?
N4 Fe1 N3 C11 78.5(4) . . . . ?
N1 Fe1 N3 C11 2.5(4) . . . . ?
O1 Fe1 N3 C7 145.5(10) . . . . ?
O3 Fe1 N3 C7 -13.8(5) . . . . ?
N2 Fe1 N3 C7 92.0(5) . . . . ?
N4 Fe1 N3 C7 -111.4(5) . . . . ?
N1 Fe1 N3 C7 172.5(6) . . . . ?
O1 Fe1 N4 C13 -107.4(5) . . . . ?
O3 Fe1 N4 C13 -4.8(6) . . . . ?
N2 Fe1 N4 C13 143.4(5) . . . . ?
N1 Fe1 N4 C13 159.8(6) . . . . ?
N3 Fe1 N4 C13 81.6(6) . . . . ?
O1 Fe1 N4 C17 69.1(4) . . . . ?
O3 Fe1 N4 C17 171.6(4) . . . . ?
N2 Fe1 N4 C17 -40.2(7) . . . . ?
N1 Fe1 N4 C17 -23.8(4) . . . . ?
N3 Fe1 N4 C17 -102.0(4) . . . . ?
O1 Fe2 N5 C24 99(5) . . . . ?
O2 Fe2 N5 C24 -59.4(4) . . . . ?
N7 Fe2 N5 C24 120.1(4) . . . . ?
N6 Fe2 N5 C24 31.2(4) . . . . ?
N8 Fe2 N5 C24 -149.6(4) . . . . ?
O1 Fe2 N5 C36 -142(5) . . . . ?
O2 Fe2 N5 C36 58.6(4) . . . . ?
N7 Fe2 N5 C36 -121.9(4) . . . . ?
N6 Fe2 N5 C36 149.3(4) . . . . ?
N8 Fe2 N5 C36 -31.5(4) . . . . ?
O1 Fe2 N5 C30 -21(5) . . . . ?
O2 Fe2 N5 C30 -179.7(4) . . . . ?
N7 Fe2 N5 C30 -0.2(4) . . . . ?
N6 Fe2 N5 C30 -89.1(4) . . . . ?
N8 Fe2 N5 C30 90.1(4) . . . . ?
O1 Fe2 N6 C19 -17.7(5) . . . . ?
O2 Fe2 N6 C19 -116.3(5) . . . . ?
N7 Fe2 N6 C19 80.0(5) . . . . ?
N8 Fe2 N6 C19 158.7(5) . . . . ?
N5 Fe2 N6 C19 160.3(5) . . . . ?
O1 Fe2 N6 C23 166.5(4) . . . . ?
O2 Fe2 N6 C23 67.9(5) . . . . ?
N7 Fe2 N6 C23 -95.8(5) . . . . ?
N8 Fe2 N6 C23 -17.1(7) . . . . ?
N5 Fe2 N6 C23 -15.4(4) . . . . ?
O1 Fe2 N7 C29 176.6(4) . . . . ?
O2 Fe2 N7 C29 -1.0(9) . . . . ?
N6 Fe2 N7 C29 74.1(4) . . . . ?
N8 Fe2 N7 C29 -78.7(4) . . . . ?
N5 Fe2 N7 C29 -2.6(4) . . . . ?
O1 Fe2 N7 C25 1.0(5) . . . . ?
O2 Fe2 N7 C25 -176.6(6) . . . . ?
N6 Fe2 N7 C25 -101.5(5) . . . . ?
N8 Fe2 N7 C25 105.7(5) . . . . ?
N5 Fe2 N7 C25 -178.3(5) . . . . ?
O1 Fe2 N8 C35 -164.3(4) . . . . ?
O2 Fe2 N8 C35 -65.8(4) . . . . ?
N7 Fe2 N8 C35 97.7(4) . . . . ?
N6 Fe2 N8 C35 19.3(7) . . . . ?
N5 Fe2 N8 C35 17.6(4) . . . . ?
O1 Fe2 N8 C31 15.9(5) . . . . ?
O2 Fe2 N8 C31 114.4(5) . . . . ?
N7 Fe2 N8 C31 -82.1(5) . . . . ?
N6 Fe2 N8 C31 -160.5(5) . . . . ?
N5 Fe2 N8 C31 -162.1(5) . . . . ?
C5 N2 C1 C2 0.1(9) . . . . ?
Fe1 N2 C1 C2 175.9(5) . . . . ?
N2 C1 C2 C3 -1.1(11) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C1 N2 C5 C4 1.4(9) . . . . ?
Fe1 N2 C5 C4 -174.9(5) . . . . ?
C1 N2 C5 C6 -176.0(5) . . . . ?
Fe1 N2 C5 C6 7.7(6) . . . . ?
C3 C4 C5 N2 -1.8(10) . . . . ?
C3 C4 C5 C6 175.4(6) . . . . ?
C18 N1 C6 C5 155.6(5) . . . . ?
C12 N1 C6 C5 -77.8(6) . . . . ?
Fe1 N1 C6 C5 43.7(5) . . . . ?
N2 C5 C6 N1 -36.3(7) . . . . ?
C4 C5 C6 N1 146.4(6) . . . . ?
C11 N3 C7 C8 -1.4(10) . . . . ?
Fe1 N3 C7 C8 -171.2(5) . . . . ?
N3 C7 C8 C9 0.7(11) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C7 N3 C11 C10 1.4(9) . . . . ?
Fe1 N3 C11 C10 172.1(5) . . . . ?
C7 N3 C11 C12 177.5(6) . . . . ?
Fe1 N3 C11 C12 -11.8(7) . . . . ?
C9 C10 C11 N3 -0.7(10) . . . . ?
C9 C10 C11 C12 -176.7(6) . . . . ?
C18 N1 C12 C11 -131.1(5) . . . . ?
C6 N1 C12 C11 101.3(6) . . . . ?
Fe1 N1 C12 C11 -15.0(6) . . . . ?
N3 C11 C12 N1 18.1(8) . . . . ?
C10 C11 C12 N1 -165.7(5) . . . . ?
C17 N4 C13 C14 -2.1(10) . . . . ?
Fe1 N4 C13 C14 174.2(6) . . . . ?
N4 C13 C14 C15 0.0(13) . . . . ?
C13 C14 C15 C16 2.2(14) . . . . ?
C14 C15 C16 C17 -2.3(13) . . . . ?
C13 N4 C17 C16 2.0(10) . . . . ?
Fe1 N4 C17 C16 -174.8(6) . . . . ?
C13 N4 C17 C18 179.8(6) . . . . ?
Fe1 N4 C17 C18 3.1(7) . . . . ?
C15 C16 C17 N4 0.3(12) . . . . ?
C15 C16 C17 C18 -177.3(7) . . . . ?
C12 N1 C18 C17 72.7(6) . . . . ?
C6 N1 C18 C17 -160.8(5) . . . . ?
Fe1 N1 C18 C17 -48.8(5) . . . . ?
N4 C17 C18 N1 32.0(7) . . . . ?
C16 C17 C18 N1 -150.2(7) . . . . ?
C23 N6 C19 C20 -1.7(10) . . . . ?
Fe2 N6 C19 C20 -177.3(6) . . . . ?
N6 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C22 -0.2(13) . . . . ?
C20 C21 C22 C23 1.6(14) . . . . ?
C19 N6 C23 C22 3.1(10) . . . . ?
Fe2 N6 C23 C22 179.1(6) . . . . ?
C19 N6 C23 C24 179.9(6) . . . . ?
Fe2 N6 C23 C24 -4.1(7) . . . . ?
C21 C22 C23 N6 -3.1(12) . . . . ?
C21 C22 C23 C24 -179.7(7) . . . . ?
C36 N5 C24 C23 -157.0(5) . . . . ?
C30 N5 C24 C23 77.5(7) . . . . ?
Fe2 N5 C24 C23 -41.7(6) . . . . ?
N6 C23 C24 N5 32.2(8) . . . . ?
C22 C23 C24 N5 -151.1(7) . . . . ?
C29 N7 C25 C26 1.7(9) . . . . ?
Fe2 N7 C25 C26 177.2(4) . . . . ?
N7 C25 C26 C27 -1.3(9) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 1.7(10) . . . . ?
C25 N7 C29 C28 -0.4(9) . . . . ?
Fe2 N7 C29 C28 -176.2(5) . . . . ?
C25 N7 C29 C30 -179.1(6) . . . . ?
Fe2 N7 C29 C30 5.1(7) . . . . ?
C27 C28 C29 N7 -1.3(10) . . . . ?
C27 C28 C29 C30 177.4(6) . . . . ?
C24 N5 C30 C29 -114.8(6) . . . . ?
C36 N5 C30 C29 120.7(6) . . . . ?
Fe2 N5 C30 C29 2.7(7) . . . . ?
N7 C29 C30 N5 -5.2(9) . . . . ?
C28 C29 C30 N5 176.0(5) . . . . ?
C35 N8 C31 C32 2.4(8) . . . . ?
Fe2 N8 C31 C32 -177.8(4) . . . . ?
N8 C31 C32 C33 -1.9(9) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C35 1.6(10) . . . . ?
C31 N8 C35 C34 -0.8(8) . . . . ?
Fe2 N8 C35 C34 179.4(5) . . . . ?
C31 N8 C35 C36 -179.5(5) . . . . ?
Fe2 N8 C35 C36 0.7(6) . . . . ?
C33 C34 C35 N8 -1.2(9) . . . . ?
C33 C34 C35 C36 177.4(6) . . . . ?
C24 N5 C36 C35 156.7(5) . . . . ?
C30 N5 C36 C35 -78.5(6) . . . . ?
Fe2 N5 C36 C35 41.3(5) . . . . ?
N8 C35 C36 N5 -29.6(7) . . . . ?
C34 C35 C36 N5 151.7(6) . . . . ?
Fe2 O2 C37 O3 3.4(11) . . . . ?
Fe2 O2 C37 C38 -178.1(5) . . . . ?
Fe1 O3 C37 O2 -11.7(11) . . . . ?
Fe1 O3 C37 C38 169.8(5) . . . . ?
O2 C37 C38 C39 137.1(7) . . . . ?
O3 C37 C38 C39 -44.3(9) . . . . ?
C37 C38 C39 C48' -78.3(17) . . . . ?
C37 C38 C39 C40 111.7(8) . . . . ?
C37 C38 C39 C40' 86.8(17) . . . . ?
C37 C38 C39 C48 -75.6(17) . . . . ?
C48' C39 C40 C41 9(2) . . . . ?
C40' C39 C40 C41 -74(5) . . . . ?
C38 C39 C40 C41 177.4(8) . . . . ?
C48 C39 C40 C41 3.9(18) . . . . ?
C39 C40 C41 C46 -4.3(17) . . . . ?
C39 C40 C41 C42 -180.0(10) . . . . ?
C46 C41 C42 C43 3(2) . . . . ?
C40 C41 C42 C43 178.9(13) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C42 C41 C46 C45 -10(2) . . . . ?
C40 C41 C46 C45 174.4(13) . . . . ?
C42 C41 C46 C47 -174.2(16) . . . . ?
C40 C41 C46 C47 10(2) . . . . ?
C44 C45 C46 C41 10(2) . . . . ?
C44 C45 C46 C47 174.8(18) . . . . ?
C41 C46 C47 C48 -17(3) . . . . ?
C45 C46 C47 C48 179(2) . . . . ?
C46 C47 C48 C39 17(3) . . . . ?
C48' C39 C48 C47 -172(14) . . . . ?
C40 C39 C48 C47 -10(3) . . . . ?
C40' C39 C48 C47 12(3) . . . . ?
C38 C39 C48 C47 176.5(18) . . . . ?
C48' C39 C40' C41' 0(4) . . . . ?
C40 C39 C40' C41' 111(6) . . . . ?
C38 C39 C40' C41' -163.7(19) . . . . ?
C48 C39 C40' C41' 1(3) . . . . ?
C39 C40' C41' C46' -13(4) . . . . ?
C39 C40' C41' C42' 168(3) . . . . ?
C46' C41' C42' C43' -4(5) . . . . ?
C40' C41' C42' C43' 174(3) . . . . ?
C41' C42' C43' C44' 12(5) . . . . ?
C42' C43' C44' C45' -7(6) . . . . ?
C43' C44' C45' C46' -4(6) . . . . ?
C42' C41' C46' C47' -167(3) . . . . ?
C40' C41' C46' C47' 14(4) . . . . ?
C42' C41' C46' C45' -7(4) . . . . ?
C40' C41' C46' C45' 174(3) . . . . ?
C44' C45' C46' C41' 12(5) . . . . ?
C44' C45' C46' C47' 171(4) . . . . ?
C41' C46' C47' C48' -5(5) . . . . ?
C45' C46' C47' C48' -163(3) . . . . ?
C40 C39 C48' C47' -16(4) . . . . ?
C40' C39 C48' C47' 9(4) . . . . ?
C38 C39 C48' C47' 175(2) . . . . ?
C48 C39 C48' C47' 5(10) . . . . ?
C46' C47' C48' C39 -8(4) . . . . ?
