#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008694.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_7008694
loop_
_publ_author_name
'Weitzer, Markus'
'Brooker, Sally'
_publ_section_title
;
 Dimetallic complexes of a structurally versatile pyridazine-containing
 Schiff-base macrocyclic ligand with pendant pyridine arms.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2448
_journal_page_last               2454
_journal_paper_doi               10.1039/b506051f
_journal_year                    2005
_chemical_formula_sum            'C42 H51 Cl4 Fe2 N17 O16'
_chemical_formula_weight         1303.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.496
_cell_length_b                   17.8357(3)
_cell_length_c                   21.1804(4)
_cell_measurement_temperature    84(2)
_cell_volume                     5279.06(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29034
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0865
_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)+(0.0551P)²+27.5277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                6854
_reflns_number_total             9844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506051f.txt
_cod_data_source_block           mw52a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5279.14(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74164(5) 0.82916(5) -0.00635(4) 0.0273(2) Uani 1 1 d . . .
Fe2 Fe 0.56309(6) 0.73249(5) 0.19129(4) 0.0242(2) Uani 1 1 d . . .
N1 N 0.7794(3) 0.7535(3) 0.0625(2) 0.0251(11) Uani 1 1 d . . .
N2 N 0.7200(3) 0.7123(3) 0.0877(2) 0.0282(12) Uani 1 1 d . . .
C2 C 0.7579(4) 0.6605(4) 0.1333(3) 0.0313(14) Uani 1 1 d . . .
C3 C 0.8571(5) 0.6478(4) 0.1562(3) 0.0369(16) Uani 1 1 d . . .
H3 H 0.8816 0.6124 0.1901 0.044 Uiso 1 1 calc R . .
C4 C 0.9172(5) 0.6869(4) 0.1290(3) 0.0360(16) Uani 1 1 d . . .
H4 H 0.9844 0.6789 0.1424 0.043 Uiso 1 1 calc R . .
C5 C 0.8762(4) 0.7394(3) 0.0804(3) 0.0291(14) Uani 1 1 d . . .
C6 C 0.9268(4) 0.7806(4) 0.0405(3) 0.0293(14) Uani 1 1 d . . .
H6 H 0.9944 0.7791 0.0481 0.035 Uiso 1 1 calc R . .
N3 N 0.8724(3) 0.8192(3) -0.0056(2) 0.0255(11) Uani 1 1 d . . .
C7 C 0.9082(4) 0.8664(4) -0.0529(3) 0.0344(16) Uani 1 1 d . . .
H7A H 0.9574 0.8390 -0.0684 0.041 Uiso 1 1 calc R . .
H7B H 0.9363 0.9137 -0.0320 0.041 Uiso 1 1 calc R . .
C8 C 0.8202(4) 0.8820(4) -0.1096(3) 0.0347(15) Uani 1 1 d . . .
H8A H 0.8074 0.8385 -0.1397 0.042 Uiso 1 1 calc R . .
H8B H 0.8321 0.9263 -0.1345 0.042 Uiso 1 1 calc R . .
N4 N 0.7336(3) 0.8965(3) -0.0830(3) 0.0345(13) Uani 1 1 d . . .
C30 C 0.6457(4) 0.8711(4) -0.1360(3) 0.0382(17) Uani 1 1 d . . .
H30A H 0.5866 0.8901 -0.1266 0.046 Uiso 1 1 calc R . .
H30B H 0.6485 0.8904 -0.1793 0.046 Uiso 1 1 calc R . .
C31 C 0.6462(5) 0.7873(5) -0.1359(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.6024(5) 0.7425(6) -0.1908(4) 0.060(3) Uani 1 1 d . . .
H32 H 0.5713 0.7653 -0.2314 0.072 Uiso 1 1 calc R . .
C33 C 0.6052(6) 0.6657(7) -0.1850(4) 0.072(3) Uani 1 1 d . . .
H33 H 0.5769 0.6355 -0.2221 0.086 Uiso 1 1 calc R . .
C34 C 0.6491(5) 0.6313(6) -0.1251(4) 0.062(2) Uani 1 1 d . . .
H34 H 0.6504 0.5783 -0.1204 0.074 Uiso 1 1 calc R . .
C35 C 0.6911(5) 0.6783(4) -0.0723(3) 0.0390(16) Uani 1 1 d . . .
H35 H 0.7220 0.6559 -0.0314 0.047 Uiso 1 1 calc R . .
N30 N 0.6898(3) 0.7543(3) -0.0766(2) 0.0326(13) Uani 1 1 d . . .
C9 C 0.7258(5) 0.9764(4) -0.0630(3) 0.0394(17) Uani 1 1 d . . .
H9A H 0.6582 0.9885 -0.0658 0.047 Uiso 1 1 calc R . .
H9B H 0.7480 1.0104 -0.0929 0.047 Uiso 1 1 calc R . .
C10 C 0.7871(4) 0.9872(4) 0.0073(3) 0.0348(15) Uani 1 1 d . . .
H10A H 0.8556 0.9906 0.0079 0.042 Uiso 1 1 calc R . .
H10B H 0.7688 1.0342 0.0256 0.042 Uiso 1 1 calc R . .
N5 N 0.7716(3) 0.9220(3) 0.0472(2) 0.0258(11) Uani 1 1 d . . .
C11 C 0.7763(4) 0.9375(3) 0.1077(3) 0.0242(13) Uani 1 1 d . . .
H11 H 0.7879 0.9886 0.1200 0.029 Uiso 1 1 calc R . .
C12 C 0.7657(4) 0.8857(3) 0.1607(3) 0.0239(12) Uani 1 1 d . . .
C13 C 0.8340(4) 0.8864(4) 0.2205(3) 0.0321(14) Uani 1 1 d . . .
H13 H 0.8894 0.9170 0.2270 0.039 Uiso 1 1 calc R . .
C14 C 0.8202(4) 0.8416(4) 0.2706(3) 0.0387(17) Uani 1 1 d . . .
H14 H 0.8657 0.8400 0.3122 0.046 Uiso 1 1 calc R . .
C15 C 0.7369(4) 0.7991(3) 0.2575(3) 0.0254(13) Uani 1 1 d . . .
N6 N 0.6871(3) 0.8412(3) 0.1480(2) 0.0249(11) Uani 1 1 d . . .
N7 N 0.6740(3) 0.7968(3) 0.1963(2) 0.0216(10) Uani 1 1 d . . .
C16 C 0.7041(4) 0.7544(3) 0.3047(3) 0.0256(13) Uani 1 1 d . . .
H16 H 0.7399 0.7490 0.3491 0.031 Uiso 1 1 calc R . .
N8 N 0.6217(3) 0.7224(2) 0.2812(2) 0.0217(10) Uani 1 1 d . . .
C17 C 0.5761(4) 0.6744(4) 0.3204(3) 0.0324(14) Uani 1 1 d . . .
H17A H 0.5834 0.6964 0.3643 0.039 Uiso 1 1 calc R . .
H17B H 0.6057 0.6240 0.3257 0.039 Uiso 1 1 calc R . .
C18 C 0.4696(4) 0.6690(4) 0.2832(3) 0.0281(13) Uani 1 1 d . . .
H18A H 0.4428 0.6215 0.2948 0.034 Uiso 1 1 calc R . .
H18B H 0.4343 0.7110 0.2965 0.034 Uiso 1 1 calc R . .
N9 N 0.4561(3) 0.6719(3) 0.2095(2) 0.0276(11) Uani 1 1 d . . .
C40 C 0.3658(4) 0.7160(4) 0.1813(3) 0.0344(15) Uani 1 1 d . . .
H40A H 0.3443 0.7088 0.1333 0.041 Uiso 1 1 calc R . .
H40B H 0.3144 0.6985 0.2005 0.041 Uiso 1 1 calc R . .
C41 C 0.3867(4) 0.7966(4) 0.1969(3) 0.0313(14) Uani 1 1 d . . .
C42 C 0.3192(4) 0.8494(4) 0.2054(3) 0.0373(17) Uani 1 1 d . . .
H42 H 0.2547 0.8346 0.2003 0.045 Uiso 1 1 calc R . .
C43 C 0.3461(5) 0.9236(5) 0.2211(3) 0.0468(19) Uani 1 1 d . . .
H43 H 0.3008 0.9596 0.2269 0.056 Uiso 1 1 calc R . .
C44 C 0.4429(5) 0.9438(4) 0.2283(3) 0.0387(16) Uani 1 1 d . . .
H44 H 0.4639 0.9937 0.2395 0.046 Uiso 1 1 calc R . .
C45 C 0.5067(5) 0.8893(4) 0.2186(3) 0.0350(15) Uani 1 1 d . . .
H45 H 0.5713 0.9032 0.2229 0.042 Uiso 1 1 calc R . .
N40 N 0.4802(3) 0.8171(3) 0.2034(2) 0.0273(11) Uani 1 1 d . . .
C19 C 0.4560(5) 0.5972(4) 0.1804(3) 0.0390(17) Uani 1 1 d . . .
H19A H 0.4243 0.5993 0.1328 0.047 Uiso 1 1 calc R . .
H19B H 0.4203 0.5615 0.2008 0.047 Uiso 1 1 calc R . .
C20 C 0.5574(5) 0.5718(3) 0.1916(3) 0.0310(14) Uani 1 1 d . . .
H20A H 0.5834 0.5571 0.2380 0.037 Uiso 1 1 calc R . .
H20B H 0.5598 0.5274 0.1640 0.037 Uiso 1 1 calc R . .
N10 N 0.6165(4) 0.6327(3) 0.1752(2) 0.0268(11) Uani 1 1 d . . .
C21 C 0.6885(5) 0.6114(4) 0.1559(3) 0.0330(15) Uani 1 1 d . . .
H21 H 0.6995 0.5589 0.1559 0.040 Uiso 1 1 calc R . .
N200 N 0.6104(3) 0.8492(3) -0.0016(2) 0.0293(12) Uani 1 1 d . . .
C200 C 0.5419(4) 0.8741(4) 0.0110(3) 0.0285(14) Uani 1 1 d . . .
C201 C 0.4608(4) 0.9050(3) 0.0290(3) 0.0259(13) Uani 1 1 d . . .
H20A' H 0.4036 0.8755 0.0086 0.031 Uiso 1 1 calc R . .
H20B' H 0.4511 0.9571 0.0139 0.031 Uiso 1 1 calc R . .
H20C H 0.4725 0.9035 0.0767 0.031 Uiso 1 1 calc R . .
N210 N 0.5045(3) 0.7329(3) 0.0955(2) 0.0282(11) Uani 1 1 d . . .
C210 C 0.4775(4) 0.7220(3) 0.0399(3) 0.0274(13) Uani 1 1 d . . .
C211 C 0.4461(5) 0.7094(4) -0.0303(3) 0.0405(17) Uani 1 1 d . . .
H21A H 0.4269 0.7572 -0.0528 0.049 Uiso 1 1 calc R . .
H21B H 0.3916 0.6748 -0.0403 0.049 Uiso 1 1 calc R . .
H21C H 0.4987 0.6877 -0.0453 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.04157(10) 0.94538(9) 0.14623(7) 0.0314(3) Uani 1 1 d D . .
O11 O 0.0073(4) 0.8712(2) 0.1565(2) 0.0457(12) Uani 1 1 d D . .
O12 O -0.0250(4) 1.0007(3) 0.1571(3) 0.0650(17) Uani 1 1 d D . .
O13 O 0.1316(4) 0.9600(4) 0.1923(3) 0.083(2) Uani 1 1 d D . .
O14 O 0.0493(6) 0.9533(3) 0.0812(3) 0.079(2) Uani 1 1 d D . .
Cl2 Cl 0.86449(12) 0.58396(11) 0.33547(10) 0.0519(5) Uani 1 1 d D . .
O21 O 0.9029(4) 0.6527(3) 0.3211(3) 0.0667(17) Uani 1 1 d D A .
O22 O 0.8065(7) 0.6127(6) 0.3819(5) 0.077(3) Uani 0.60 1 d PD A 1
O23 O 0.8019(7) 0.5489(6) 0.2855(4) 0.073(3) Uani 0.60 1 d PD A 1
O24 O 0.9386(5) 0.5416(4) 0.3780(4) 0.0395(18) Uani 0.60 1 d PD A 1
O25 O 0.7592(7) 0.5805(6) 0.3147(6) 0.0395(18) Uani 0.40 1 d PD A 2
O26 O 0.8818(12) 0.5370(8) 0.2770(6) 0.077(3) Uani 0.40 1 d PD A 2
O27 O 0.8986(11) 0.5305(9) 0.3857(7) 0.073(3) Uani 0.40 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Fe1 N1 81.3(2) . . y
N3 Fe1 N200 173.9(2) . . y
N1 Fe1 N200 99.8(2) . . y
N3 Fe1 N5 90.4(2) . . y
N1 Fe1 N5 100.02(19) . . y
N200 Fe1 N5 83.5(2) . . y
N3 Fe1 N30 96.9(2) . . y
N1 Fe1 N30 94.0(2) . . y
N200 Fe1 N30 89.0(2) . . y
N5 Fe1 N30 165.0(2) . . y
N3 Fe1 N4 84.6(2) . . y
N1 Fe1 N4 164.9(2) . . y
N200 Fe1 N4 94.8(2) . . y
N5 Fe1 N4 85.4(2) . . y
N30 Fe1 N4 82.4(2) . . y
N8 Fe2 N7 81.77(19) . . y
N8 Fe2 N210 174.5(2) . . y
N7 Fe2 N210 100.1(2) . . y
N8 Fe2 N40 93.92(19) . . y
N7 Fe2 N40 93.7(2) . . y
N210 Fe2 N40 91.1(2) . . y
N8 Fe2 N10 89.8(2) . . y
N7 Fe2 N10 100.4(2) . . y
N210 Fe2 N10 84.8(2) . . y
N40 Fe2 N10 165.8(2) . . y
N8 Fe2 N9 85.31(19) . . y
N7 Fe2 N9 166.07(19) . . y
N210 Fe2 N9 93.2(2) . . y
N40 Fe2 N9 82.0(2) . . y
N10 Fe2 N9 84.7(2) . . y
N2 N1 C5 120.2(5) . . ?
N2 N1 Fe1 126.3(4) . . ?
C5 N1 Fe1 113.2(4) . . ?
C2 N2 N1 118.6(5) . . ?
N2 C2 C3 122.9(6) . . ?
N2 C2 C21 116.7(5) . . ?
C3 C2 C21 120.3(6) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 112.4(5) . . ?
C4 C5 C6 125.6(5) . . ?
N3 C6 C5 114.2(5) . . ?
N3 C6 H6 122.9 . . ?
C5 C6 H6 122.9 . . ?
C6 N3 C7 123.9(5) . . ?
C6 N3 Fe1 117.9(4) . . ?
C7 N3 Fe1 117.5(3) . . ?
N3 C7 C8 105.2(5) . . ?
N3 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
N3 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 N4 109.7(5) . . ?
C7 C8 H8A 109.7 . . ?
N4 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
N4 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 N4 C30 112.3(5) . . ?
C9 N4 C8 113.3(5) . . ?
C30 N4 C8 106.6(5) . . ?
C9 N4 Fe1 109.6(4) . . ?
C30 N4 Fe1 106.0(4) . . ?
C8 N4 Fe1 108.7(4) . . ?
C31 C30 N4 107.1(5) . . ?
C31 C30 H30A 110.3 . . ?
N4 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
N4 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
N30 C31 C32 120.3(8) . . ?
N30 C31 C30 115.4(6) . . ?
C32 C31 C30 124.3(7) . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.8(8) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 117.3(9) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N30 C35 C34 123.2(7) . . ?
N30 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 N30 C31 118.9(6) . . ?
C35 N30 Fe1 128.5(4) . . ?
C31 N30 Fe1 112.6(5) . . ?
N4 C9 C10 109.1(5) . . ?
N4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N5 C10 C9 108.5(5) . . ?
N5 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N5 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C11 N5 C10 114.7(5) . . ?
C11 N5 Fe1 133.5(4) . . ?
C10 N5 Fe1 111.7(4) . . ?
N5 C11 C12 128.5(5) . . ?
N5 C11 H11 115.8 . . ?
C12 C11 H11 115.8 . . ?
N6 C12 C13 123.1(5) . . ?
N6 C12 C11 117.5(5) . . ?
C13 C12 C11 119.4(5) . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
N7 C15 C14 121.9(5) . . ?
N7 C15 C16 112.1(5) . . ?
C14 C15 C16 126.0(5) . . ?
N7 N6 C12 118.3(5) . . ?
N6 N7 C15 120.5(5) . . ?
N6 N7 Fe2 125.7(3) . . ?
C15 N7 Fe2 113.5(4) . . ?
N8 C16 C15 114.4(5) . . ?
N8 C16 H16 122.8 . . ?
C15 C16 H16 122.8 . . ?
C16 N8 C17 123.1(5) . . ?
C16 N8 Fe2 118.1(4) . . ?
C17 N8 Fe2 118.7(4) . . ?
N8 C17 C18 106.7(5) . . ?
N8 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
N8 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N9 C18 C17 111.2(5) . . ?
N9 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N9 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 N9 C40 113.8(5) . . ?
C19 N9 C18 112.7(5) . . ?
C40 N9 C18 106.6(5) . . ?
C19 N9 Fe2 108.8(4) . . ?
C40 N9 Fe2 106.0(4) . . ?
C18 N9 Fe2 108.6(3) . . ?
C41 C40 N9 108.2(5) . . ?
C41 C40 H40A 110.1 . . ?
N9 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
N9 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N40 C41 C42 120.8(6) . . ?
N40 C41 C40 114.6(5) . . ?
C42 C41 C40 124.7(6) . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 118.3(7) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 118.8(7) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
N40 C45 C44 122.7(6) . . ?
N40 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 N40 C41 119.0(5) . . ?
C45 N40 Fe2 127.5(4) . . ?
C41 N40 Fe2 113.5(4) . . ?
N9 C19 C20 108.5(5) . . ?
N9 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N9 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
N10 C20 C19 110.3(5) . . ?
N10 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N10 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 N10 C20 115.4(5) . . ?
C21 N10 Fe2 134.9(4) . . ?
C20 N10 Fe2 109.7(4) . . ?
N10 C21 C2 126.9(6) . . ?
N10 C21 H21 116.5 . . ?
C2 C21 H21 116.5 . . ?
C200 N200 Fe1 164.5(5) . . ?
N200 C200 C201 177.6(6) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C210 N210 Fe2 168.9(5) . . ?
N210 C210 C211 178.2(7) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
O14 Cl1 O13 110.6(4) . . ?
O14 Cl1 O12 108.4(4) . . ?
O13 Cl1 O12 107.2(4) . . ?
O14 Cl1 O11 110.8(3) . . ?
O13 Cl1 O11 110.5(3) . . ?
O12 Cl1 O11 109.3(3) . . ?
O23 Cl2 O21 117.0(5) . . ?
O23 Cl2 O27 107.8(8) . . ?
O21 Cl2 O27 131.8(7) . . ?
O23 Cl2 O24 119.2(6) . . ?
O21 Cl2 O24 108.8(4) . . ?
O27 Cl2 O24 27.4(6) . . ?
O23 Cl2 O25 47.1(6) . . ?
O21 Cl2 O25 114.1(5) . . ?
O27 Cl2 O25 108.8(8) . . ?
O24 Cl2 O25 135.6(6) . . ?
O23 Cl2 O22 106.7(7) . . ?
O21 Cl2 O22 99.3(5) . . ?
O27 Cl2 O22 83.4(9) . . ?
O24 Cl2 O22 102.7(5) . . ?
O25 Cl2 O22 60.4(6) . . ?
O23 Cl2 O26 49.4(7) . . ?
O21 Cl2 O26 98.0(6) . . ?
O27 Cl2 O26 97.8(9) . . ?
O24 Cl2 O26 88.0(6) . . ?
O25 Cl2 O26 96.4(8) . . ?
O22 Cl2 O26 155.4(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 N3 1.899(5) . y
Fe1 N1 1.956(5) . y
Fe1 N200 1.965(5) . y
Fe1 N5 1.988(5) . y
Fe1 N30 1.992(5) . y
Fe1 N4 1.998(5) . y
Fe2 N8 1.876(5) . y
Fe2 N7 1.955(5) . y
Fe2 N210 1.981(5) . y
Fe2 N40 1.988(5) . y
Fe2 N10 2.006(5) . y
Fe2 N9 2.010(5) . y
N1 N2 1.346(7) . ?
N1 C5 1.376(7) . ?
N2 C2 1.342(8) . ?
C2 C3 1.409(9) . ?
C2 C21 1.506(9) . ?
C3 C4 1.358(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(9) . ?
C6 N3 1.280(7) . ?
C6 H6 0.9500 . ?
N3 C7 1.503(8) . ?
C7 C8 1.527(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.529(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 C9 1.498(9) . ?
N4 C30 1.527(8) . ?
C30 C31 1.494(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N30 1.379(9) . ?
C31 C32 1.414(11) . ?
C32 C33 1.375(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(10) . ?
C34 H34 0.9500 . ?
C35 N30 1.359(9) . ?
C35 H35 0.9500 . ?
C9 C10 1.530(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.490(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N5 C11 1.297(7) . ?
C11 C12 1.492(8) . ?
C11 H11 0.9500 . ?
C12 N6 1.355(7) . ?
C12 C13 1.386(8) . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 N7 1.373(7) . ?
C15 C16 1.454(8) . ?
N6 N7 1.347(6) . ?
C16 N8 1.297(7) . ?
C16 H16 0.9500 . ?
N8 C17 1.468(7) . ?
C17 C18 1.538(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N9 1.521(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N9 C19 1.467(8) . ?
N9 C40 1.508(8) . ?
C40 C41 1.489(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N40 1.375(7) . ?
C41 C42 1.404(9) . ?
C42 C43 1.393(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(9) . ?
C44 H44 0.9500 . ?
C45 N40 1.357(8) . ?
C45 H45 0.9500 . ?
C19 C20 1.496(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N10 1.481(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N10 C21 1.275(8) . ?
C21 H21 0.9500 . ?
N200 C200 1.181(7) . ?
C200 C201 1.438(8) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
N210 C210 1.154(7) . ?
C210 C211 1.453(8) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
Cl1 O14 1.419(5) . ?
Cl1 O13 1.430(5) . ?
Cl1 O12 1.441(5) . ?
Cl1 O11 1.450(5) . ?
Cl2 O23 1.350(8) . ?
Cl2 O21 1.413(5) . ?
Cl2 O27 1.416(11) . ?
Cl2 O24 1.422(7) . ?
Cl2 O25 1.474(10) . ?
Cl2 O22 1.541(9) . ?
Cl2 O26 1.569(12) . ?
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
N3 Fe1 N1 N2 -167.2(5) . . . . ?
N200 Fe1 N1 N2 18.9(5) . . . . ?
N5 Fe1 N1 N2 104.0(4) . . . . ?
N30 Fe1 N1 N2 -70.8(5) . . . . ?
N4 Fe1 N1 N2 -146.2(7) . . . . ?
N3 Fe1 N1 C5 6.9(4) . . . . ?
N200 Fe1 N1 C5 -167.0(4) . . . . ?
N5 Fe1 N1 C5 -82.0(4) . . . . ?
N30 Fe1 N1 C5 103.3(4) . . . . ?
N4 Fe1 N1 C5 27.9(10) . . . . ?
C5 N1 N2 C2 3.8(8) . . . . ?
Fe1 N1 N2 C2 177.5(4) . . . . ?
N1 N2 C2 C3 0.5(9) . . . . ?
N1 N2 C2 C21 -175.1(5) . . . . ?
N2 C2 C3 C4 -3.2(10) . . . . ?
C21 C2 C3 C4 172.1(6) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
N2 N1 C5 C4 -5.5(9) . . . . ?
Fe1 N1 C5 C4 -179.9(5) . . . . ?
N2 N1 C5 C6 170.5(5) . . . . ?
Fe1 N1 C5 C6 -4.0(6) . . . . ?
C3 C4 C5 N1 2.6(10) . . . . ?
C3 C4 C5 C6 -172.8(6) . . . . ?
N1 C5 C6 N3 -3.3(8) . . . . ?
C4 C5 C6 N3 172.5(6) . . . . ?
C5 C6 N3 C7 179.8(5) . . . . ?
C5 C6 N3 Fe1 9.5(7) . . . . ?
N1 Fe1 N3 C6 -9.3(5) . . . . ?
N200 Fe1 N3 C6 91(2) . . . . ?
N5 Fe1 N3 C6 90.8(5) . . . . ?
N30 Fe1 N3 C6 -102.3(5) . . . . ?
N4 Fe1 N3 C6 176.1(5) . . . . ?
N1 Fe1 N3 C7 179.8(5) . . . . ?
N200 Fe1 N3 C7 -80(2) . . . . ?
N5 Fe1 N3 C7 -80.2(5) . . . . ?
N30 Fe1 N3 C7 86.8(5) . . . . ?
N4 Fe1 N3 C7 5.1(5) . . . . ?
C6 N3 C7 C8 163.5(6) . . . . ?
Fe1 N3 C7 C8 -26.1(7) . . . . ?
N3 C7 C8 N4 39.4(7) . . . . ?
C7 C8 N4 C9 85.2(7) . . . . ?
C7 C8 N4 C30 -150.8(6) . . . . ?
C7 C8 N4 Fe1 -36.9(7) . . . . ?
N3 Fe1 N4 C9 -106.6(4) . . . . ?
N1 Fe1 N4 C9 -127.5(8) . . . . ?
N200 Fe1 N4 C9 67.3(4) . . . . ?
N5 Fe1 N4 C9 -15.8(4) . . . . ?
N30 Fe1 N4 C9 155.6(4) . . . . ?
N3 Fe1 N4 C30 132.0(4) . . . . ?
N1 Fe1 N4 C30 111.2(8) . . . . ?
N200 Fe1 N4 C30 -54.1(4) . . . . ?
N5 Fe1 N4 C30 -137.2(4) . . . . ?
N30 Fe1 N4 C30 34.2(4) . . . . ?
N3 Fe1 N4 C8 17.7(4) . . . . ?
N1 Fe1 N4 C8 -3.1(11) . . . . ?
N200 Fe1 N4 C8 -168.4(4) . . . . ?
N5 Fe1 N4 C8 108.6(4) . . . . ?
N30 Fe1 N4 C8 -80.0(4) . . . . ?
C9 N4 C30 C31 -161.6(5) . . . . ?
C8 N4 C30 C31 73.7(6) . . . . ?
Fe1 N4 C30 C31 -42.0(6) . . . . ?
N4 C30 C31 N30 28.3(7) . . . . ?
N4 C30 C31 C32 -154.4(6) . . . . ?
N30 C31 C32 C33 -1.3(11) . . . . ?
C30 C31 C32 C33 -178.5(7) . . . . ?
C31 C32 C33 C34 1.3(13) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C33 C34 C35 N30 0.8(11) . . . . ?
C34 C35 N30 C31 -0.8(9) . . . . ?
C34 C35 N30 Fe1 177.8(5) . . . . ?
C32 C31 N30 C35 1.0(9) . . . . ?
C30 C31 N30 C35 178.5(6) . . . . ?
C32 C31 N30 Fe1 -177.8(5) . . . . ?
C30 C31 N30 Fe1 -0.4(7) . . . . ?
N3 Fe1 N30 C35 77.7(5) . . . . ?
N1 Fe1 N30 C35 -4.0(5) . . . . ?
N200 Fe1 N30 C35 -103.7(5) . . . . ?
N5 Fe1 N30 C35 -163.5(7) . . . . ?
N4 Fe1 N30 C35 161.3(5) . . . . ?
N3 Fe1 N30 C31 -103.6(4) . . . . ?
N1 Fe1 N30 C31 174.7(4) . . . . ?
N200 Fe1 N30 C31 75.0(4) . . . . ?
N5 Fe1 N30 C31 15.2(10) . . . . ?
N4 Fe1 N30 C31 -20.0(4) . . . . ?
C30 N4 C9 C10 153.9(5) . . . . ?
C8 N4 C9 C10 -85.3(6) . . . . ?
Fe1 N4 C9 C10 36.4(6) . . . . ?
N4 C9 C10 N5 -43.4(6) . . . . ?
C9 C10 N5 C11 -146.8(5) . . . . ?
C9 C10 N5 Fe1 30.4(6) . . . . ?
N3 Fe1 N5 C11 -107.5(5) . . . . ?
N1 Fe1 N5 C11 -26.3(5) . . . . ?
N200 Fe1 N5 C11 72.6(5) . . . . ?
N30 Fe1 N5 C11 133.0(7) . . . . ?
N4 Fe1 N5 C11 168.0(5) . . . . ?
N3 Fe1 N5 C10 76.0(4) . . . . ?
N1 Fe1 N5 C10 157.2(4) . . . . ?
N200 Fe1 N5 C10 -104.0(4) . . . . ?
N30 Fe1 N5 C10 -43.6(9) . . . . ?
N4 Fe1 N5 C10 -8.6(4) . . . . ?
C10 N5 C11 C12 -179.0(5) . . . . ?
Fe1 N5 C11 C12 4.5(9) . . . . ?
N5 C11 C12 N6 -51.8(8) . . . . ?
N5 C11 C12 C13 129.9(6) . . . . ?
N6 C12 C13 C14 -2.3(9) . . . . ?
C11 C12 C13 C14 175.8(6) . . . . ?
C12 C13 C14 C15 -0.8(10) . . . . ?
C13 C14 C15 N7 4.8(10) . . . . ?
C13 C14 C15 C16 -173.6(6) . . . . ?
C13 C12 N6 N7 1.4(8) . . . . ?
C11 C12 N6 N7 -176.8(5) . . . . ?
C12 N6 N7 C15 2.7(7) . . . . ?
C12 N6 N7 Fe2 176.3(4) . . . . ?
C14 C15 N7 N6 -5.9(8) . . . . ?
C16 C15 N7 N6 172.7(5) . . . . ?
C14 C15 N7 Fe2 179.8(5) . . . . ?
C16 C15 N7 Fe2 -1.6(6) . . . . ?
N8 Fe2 N7 N6 -171.0(5) . . . . ?
N210 Fe2 N7 N6 14.3(5) . . . . ?
N40 Fe2 N7 N6 -77.6(4) . . . . ?
N10 Fe2 N7 N6 100.7(4) . . . . ?
N9 Fe2 N7 N6 -148.8(7) . . . . ?
N8 Fe2 N7 C15 3.0(4) . . . . ?
N210 Fe2 N7 C15 -171.8(4) . . . . ?
N40 Fe2 N7 C15 96.4(4) . . . . ?
N10 Fe2 N7 C15 -85.3(4) . . . . ?
N9 Fe2 N7 C15 25.1(10) . . . . ?
N7 C15 C16 N8 -1.5(7) . . . . ?
C14 C15 C16 N8 177.0(6) . . . . ?
C15 C16 N8 C17 179.4(5) . . . . ?
C15 C16 N8 Fe2 4.2(7) . . . . ?
N7 Fe2 N8 C16 -4.1(4) . . . . ?
N210 Fe2 N8 C16 107(2) . . . . ?
N40 Fe2 N8 C16 -97.2(4) . . . . ?
N10 Fe2 N8 C16 96.5(4) . . . . ?
N9 Fe2 N8 C16 -178.8(4) . . . . ?
N7 Fe2 N8 C17 -179.5(5) . . . . ?
N210 Fe2 N8 C17 -69(2) . . . . ?
N40 Fe2 N8 C17 87.4(4) . . . . ?
N10 Fe2 N8 C17 -79.0(4) . . . . ?
N9 Fe2 N8 C17 5.7(4) . . . . ?
C16 N8 C17 C18 162.0(5) . . . . ?
Fe2 N8 C17 C18 -22.9(6) . . . . ?
N8 C17 C18 N9 32.9(7) . . . . ?
C17 C18 N9 C19 91.4(6) . . . . ?
C17 C18 N9 C40 -143.1(5) . . . . ?
C17 C18 N9 Fe2 -29.3(6) . . . . ?
N8 Fe2 N9 C19 -109.6(4) . . . . ?
N7 Fe2 N9 C19 -131.6(8) . . . . ?
N210 Fe2 N9 C19 65.1(4) . . . . ?
N40 Fe2 N9 C19 155.8(4) . . . . ?
N10 Fe2 N9 C19 -19.3(4) . . . . ?
N8 Fe2 N9 C40 127.7(4) . . . . ?
N7 Fe2 N9 C40 105.7(8) . . . . ?
N210 Fe2 N9 C40 -57.6(4) . . . . ?
N40 Fe2 N9 C40 33.0(4) . . . . ?
N10 Fe2 N9 C40 -142.1(4) . . . . ?
N8 Fe2 N9 C18 13.5(4) . . . . ?
N7 Fe2 N9 C18 -8.5(11) . . . . ?
N210 Fe2 N9 C18 -171.8(4) . . . . ?
N40 Fe2 N9 C18 -81.1(4) . . . . ?
N10 Fe2 N9 C18 103.7(4) . . . . ?
C19 N9 C40 C41 -160.9(5) . . . . ?
C18 N9 C40 C41 74.2(6) . . . . ?
Fe2 N9 C40 C41 -41.4(5) . . . . ?
N9 C40 C41 N40 28.5(7) . . . . ?
N9 C40 C41 C42 -151.0(6) . . . . ?
N40 C41 C42 C43 -0.6(9) . . . . ?
C40 C41 C42 C43 178.8(6) . . . . ?
C41 C42 C43 C44 0.0(10) . . . . ?
C42 C43 C44 C45 0.7(10) . . . . ?
C43 C44 C45 N40 -0.8(10) . . . . ?
C44 C45 N40 C41 0.2(9) . . . . ?
C44 C45 N40 Fe2 -177.6(5) . . . . ?
C42 C41 N40 C45 0.6(8) . . . . ?
C40 C41 N40 C45 -178.9(5) . . . . ?
C42 C41 N40 Fe2 178.6(4) . . . . ?
C40 C41 N40 Fe2 -0.9(6) . . . . ?
N8 Fe2 N40 C45 74.2(5) . . . . ?
N7 Fe2 N40 C45 -7.8(5) . . . . ?
N210 Fe2 N40 C45 -108.0(5) . . . . ?
N10 Fe2 N40 C45 179(58) . . . . ?
N9 Fe2 N40 C45 158.9(5) . . . . ?
N8 Fe2 N40 C41 -103.7(4) . . . . ?
N7 Fe2 N40 C41 174.3(4) . . . . ?
N210 Fe2 N40 C41 74.1(4) . . . . ?
N10 Fe2 N40 C41 1.2(10) . . . . ?
N9 Fe2 N40 C41 -19.0(4) . . . . ?
C40 N9 C19 C20 158.3(5) . . . . ?
C18 N9 C19 C20 -80.3(6) . . . . ?
Fe2 N9 C19 C20 40.3(6) . . . . ?
N9 C19 C20 N10 -46.4(7) . . . . ?
C19 C20 N10 C21 -151.5(5) . . . . ?
C19 C20 N10 Fe2 29.8(6) . . . . ?
N8 Fe2 N10 C21 -98.9(6) . . . . ?
N7 Fe2 N10 C21 -17.4(6) . . . . ?
N210 Fe2 N10 C21 82.0(6) . . . . ?
N40 Fe2 N10 C21 155.7(7) . . . . ?
N9 Fe2 N10 C21 175.7(6) . . . . ?
N8 Fe2 N10 C20 79.5(4) . . . . ?
N7 Fe2 N10 C20 161.0(4) . . . . ?
N210 Fe2 N10 C20 -99.6(4) . . . . ?
N40 Fe2 N10 C20 -25.9(10) . . . . ?
N9 Fe2 N10 C20 -5.9(4) . . . . ?
C20 N10 C21 C2 177.0(6) . . . . ?
Fe2 N10 C21 C2 -4.7(10) . . . . ?
N2 C2 C21 N10 -50.0(9) . . . . ?
C3 C2 C21 N10 134.3(7) . . . . ?
N3 Fe1 N200 C200 -6(3) . . . . ?
N1 Fe1 N200 C200 93.0(19) . . . . ?
N5 Fe1 N200 C200 -6.1(19) . . . . ?
N30 Fe1 N200 C200 -173.1(19) . . . . ?
N4 Fe1 N200 C200 -90.9(19) . . . . ?
Fe1 N200 C200 C201 -37(18) . . . . ?
N8 Fe2 N210 C210 -10(4) . . . . ?
N7 Fe2 N210 C210 100(2) . . . . ?
N40 Fe2 N210 C210 -166(2) . . . . ?
N10 Fe2 N210 C210 0(2) . . . . ?
N9 Fe2 N210 C210 -84(2) . . . . ?
Fe2 N210 C210 C211 -91(23) . . . . ?
