#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:39:23 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/31/4133129.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_4133129
loop_
_publ_author_name
'Dong, Hai T.'
'White, Corey J.'
'Zhang, Bo'
'Krebs, Carsten'
'Lehnert, Nicolai'
_publ_section_title
;
 Non-Heme Diiron Model Complexes Can Mediate Direct NO Reduction:
 Mechanistic Insight into Flavodiiron NO Reductases.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1021/jacs.8b08567
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
;
 C39 H39 Fe2 N4 O7, C10 H10 Co, 2(C H2 Cl2) [+ solvent]
;
_chemical_formula_sum            'C51 H53 Cl4 Co Fe2 N4 O7'
_chemical_formula_weight         1146.40
_chemical_name_common            2-OAc
_chemical_name_systematic        '[Fe2((Py2PhO2)MP)(OAc)2](CoCp2)'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.640(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9639(7)
_cell_length_b                   19.6929(3)
_cell_length_c                   18.4105(4)
_cell_measurement_reflns_used    17825
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      67.9360
_cell_measurement_theta_min      2.6630
_cell_volume                     10980.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83840
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.915
_diffrn_reflns_theta_min         2.676
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    8.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       needle
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²+11.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8304
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08567_si_002.cif
_cod_data_source_block           hd1152a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133129
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.669
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.20439(5) 0.250000 0.0702(3) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0588(3) Uani 1 2 d S . P . .
Fe1 Fe 0.34300(2) 0.27122(2) 0.29242(3) 0.03456(15) Uani 1 1 d . . . . .
Fe2 Fe 0.34266(2) 0.44728(2) 0.33899(3) 0.03211(15) Uani 1 1 d . . . . .
O1 O 0.30764(7) 0.35745(10) 0.30624(13) 0.0347(5) Uani 1 1 d . . . . .
O2 O 0.36903(8) 0.18206(11) 0.27324(14) 0.0407(5) Uani 1 1 d . . . . .
O3 O 0.37355(8) 0.53642(12) 0.37283(15) 0.0412(6) Uani 1 1 d . . . . .
O4 O 0.37688(8) 0.32555(12) 0.22718(15) 0.0443(6) Uani 1 1 d . . . . .
O5 O 0.38214(8) 0.43332(12) 0.26879(14) 0.0388(5) Uani 1 1 d . . . . .
O6 O 0.39328(9) 0.28696(13) 0.39763(15) 0.0478(6) Uani 1 1 d . . . . .
O7 O 0.38459(8) 0.39202(12) 0.43889(14) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.28428(9) 0.24345(13) 0.19137(16) 0.0352(6) Uani 1 1 d . . . . .
N2 N 0.29985(11) 0.21616(14) 0.34618(18) 0.0412(7) Uani 1 1 d . . . . .
N3 N 0.29463(9) 0.47725(13) 0.40009(16) 0.0336(6) Uani 1 1 d . . . . .
N4 N 0.28596(9) 0.49282(12) 0.24502(16) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.26421(11) 0.35451(15) 0.2945(2) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.23577(12) 0.32758(16) 0.2260(2) 0.0401(8) Uani 1 1 d . . . . .
C3 C 0.19086(12) 0.32314(18) 0.2158(2) 0.0496(10) Uani 1 1 d . . . . .
H3 H 0.171899 0.304501 0.169335 0.059 Uiso 1 1 calc R U . . .
C4 C 0.17262(13) 0.3449(2) 0.2709(3) 0.0536(10) Uani 1 1 d . . . . .
C5 C 0.20117(13) 0.37357(18) 0.3373(2) 0.0464(9) Uani 1 1 d . . . . .
H5 H 0.189365 0.390179 0.375110 0.056 Uiso 1 1 calc R U . . .
C6 C 0.24628(12) 0.37881(16) 0.3503(2) 0.0386(8) Uani 1 1 d . . . . .
C7 C 0.12409(16) 0.3385(3) 0.2590(4) 0.0815(16) Uani 1 1 d . . . . .
H7A H 0.109686 0.382402 0.242905 0.122 Uiso 1 1 calc R U . . .
H7B H 0.119651 0.324413 0.307083 0.122 Uiso 1 1 calc R U . . .
H7C H 0.111241 0.304461 0.219295 0.122 Uiso 1 1 calc R U . . .
C8 C 0.25517(12) 0.30333(16) 0.1662(2) 0.0403(8) Uani 1 1 d . . . . .
H8A H 0.230881 0.291543 0.119031 0.048 Uiso 1 1 calc R U . . .
H8B H 0.272334 0.340730 0.153522 0.048 Uiso 1 1 calc R U . . .
C9 C 0.26052(12) 0.18750(16) 0.2137(2) 0.0394(8) Uani 1 1 d . . . . .
H9A H 0.273345 0.143785 0.204684 0.047 Uiso 1 1 calc R U . . .
H9B H 0.229224 0.188466 0.180844 0.047 Uiso 1 1 calc R U . . .
C10 C 0.26263(13) 0.19139(16) 0.2968(2) 0.0430(8) Uani 1 1 d . . . . .
C11 C 0.22823(15) 0.16773(19) 0.3215(3) 0.0527(10) Uani 1 1 d . . . . .
H11 H 0.201829 0.150882 0.285602 0.063 Uiso 1 1 calc R U . . .
C12 C 0.23301(18) 0.1691(2) 0.3980(3) 0.0631(12) Uani 1 1 d . . . . .
H12 H 0.209954 0.153123 0.415684 0.076 Uiso 1 1 calc R U . . .
C13 C 0.27171(18) 0.1941(2) 0.4495(3) 0.0604(12) Uani 1 1 d . . . . .
H13 H 0.275957 0.194503 0.502985 0.072 Uiso 1 1 calc R U . . .
C14 C 0.30386(15) 0.21820(18) 0.4211(2) 0.0500(10) Uani 1 1 d . . . . .
H14 H 0.329942 0.237062 0.455915 0.060 Uiso 1 1 calc R U . . .
C15 C 0.30180(13) 0.22414(17) 0.1283(2) 0.0406(8) Uani 1 1 d . . . . .
H15A H 0.320849 0.261419 0.121033 0.049 Uiso 1 1 calc R U . . .
H15B H 0.276659 0.219861 0.080335 0.049 Uiso 1 1 calc R U . . .
C16 C 0.32775(12) 0.15952(16) 0.1409(2) 0.0377(7) Uani 1 1 d . . . . .
C17 C 0.32097(12) 0.11496(18) 0.0785(2) 0.0420(8) Uani 1 1 d . . . . .
H17 H 0.299950 0.126677 0.030633 0.050 Uiso 1 1 calc R U . . .
C18 C 0.34406(13) 0.05436(18) 0.0847(2) 0.0455(9) Uani 1 1 d . . . . .
H18 H 0.339559 0.025764 0.041281 0.055 Uiso 1 1 calc R U . . .
C19 C 0.37369(12) 0.03620(18) 0.1548(2) 0.0441(9) Uani 1 1 d . . . . .
H19 H 0.388939 -0.005855 0.160171 0.053 Uiso 1 1 calc R U . . .
C20 C 0.38122(12) 0.07918(17) 0.2174(2) 0.0413(8) Uani 1 1 d . . . . .
H20 H 0.401480 0.065693 0.265328 0.050 Uiso 1 1 calc R U . . .
C21 C 0.35956(11) 0.14252(16) 0.2118(2) 0.0366(7) Uani 1 1 d . . . . .
C22 C 0.27579(12) 0.41381(16) 0.4202(2) 0.0374(7) Uani 1 1 d . . . . .
H22A H 0.258726 0.424722 0.455067 0.045 Uiso 1 1 calc R U . . .
H22B H 0.300106 0.382844 0.447602 0.045 Uiso 1 1 calc R U . . .
C23 C 0.25899(11) 0.52099(15) 0.35055(19) 0.0339(7) Uani 1 1 d . . . . .
H23A H 0.267255 0.569222 0.361859 0.041 Uiso 1 1 calc R U . . .
H23B H 0.231485 0.512737 0.362968 0.041 Uiso 1 1 calc R U . . .
C24 C 0.25036(10) 0.50809(15) 0.2661(2) 0.0331(7) Uani 1 1 d . . . . .
C25 C 0.20857(11) 0.51479(16) 0.2135(2) 0.0376(7) Uani 1 1 d . . . . .
H25 H 0.184049 0.525507 0.229983 0.045 Uiso 1 1 calc R U . . .
C26 C 0.20306(12) 0.50560(18) 0.1363(2) 0.0435(8) Uani 1 1 d . . . . .
H26 H 0.174682 0.509730 0.098974 0.052 Uiso 1 1 calc R U . . .
C27 C 0.23961(12) 0.49032(17) 0.1145(2) 0.0398(8) Uani 1 1 d . . . . .
H27 H 0.236850 0.484286 0.061975 0.048 Uiso 1 1 calc R U . . .
C28 C 0.28021(11) 0.48402(16) 0.17065(19) 0.0349(7) Uani 1 1 d . . . . .
H28 H 0.305160 0.472906 0.155559 0.042 Uiso 1 1 calc R U . . .
C29 C 0.32013(12) 0.51308(17) 0.4719(2) 0.0378(7) Uani 1 1 d . . . . .
H29A H 0.345117 0.483875 0.500765 0.045 Uiso 1 1 calc R U . . .
H29B H 0.300803 0.519433 0.503956 0.045 Uiso 1 1 calc R U . . .
C30 C 0.33801(11) 0.58124(16) 0.45912(19) 0.0371(7) Uani 1 1 d . . . . .
C31 C 0.32994(13) 0.63825(18) 0.4976(2) 0.0423(8) Uani 1 1 d . . . . .
H31 H 0.311664 0.633654 0.529151 0.051 Uiso 1 1 calc R U . . .
C32 C 0.34776(13) 0.70162(18) 0.4914(2) 0.0457(9) Uani 1 1 d . . . . .
H32 H 0.342083 0.739576 0.518738 0.055 Uiso 1 1 calc R U . . .
C33 C 0.37397(12) 0.70829(18) 0.4446(2) 0.0437(8) Uani 1 1 d . . . . .
H33 H 0.386931 0.750936 0.440499 0.052 Uiso 1 1 calc R U . . .
C34 C 0.38133(12) 0.65303(18) 0.4038(2) 0.0426(8) Uani 1 1 d . . . . .
H34 H 0.398407 0.659048 0.370430 0.051 Uiso 1 1 calc R U . . .
C35 C 0.36423(11) 0.58808(16) 0.4101(2) 0.0379(8) Uani 1 1 d . . . . .
C36 C 0.39016(11) 0.38552(17) 0.2291(2) 0.0379(7) Uani 1 1 d . . . . .
C37 C 0.41779(15) 0.4040(2) 0.1793(3) 0.0560(10) Uani 1 1 d . . . . .
H37A H 0.448606 0.409962 0.211315 0.084 Uiso 1 1 calc R U . . .
H37B H 0.406803 0.446472 0.152042 0.084 Uiso 1 1 calc R U . . .
H37C H 0.415928 0.367687 0.141985 0.084 Uiso 1 1 calc R U . . .
C38 C 0.39971(13) 0.33212(18) 0.4483(2) 0.0452(9) Uani 1 1 d . . . . .
C39 C 0.42864(19) 0.3117(2) 0.5273(3) 0.0730(15) Uani 1 1 d . . . . .
H39A H 0.417775 0.269094 0.542033 0.110 Uiso 1 1 calc R U . . .
H39B H 0.427947 0.347361 0.564026 0.110 Uiso 1 1 calc R U . . .
H39C H 0.459025 0.305514 0.527064 0.110 Uiso 1 1 calc R U . . .
C40 C 0.49369(18) 0.1528(3) 0.3409(3) 0.0813(16) Uani 1 1 d . . . . .
H40 H 0.477387 0.109078 0.338651 0.098 Uiso 1 1 calc R U . . .
C41 C 0.53834(18) 0.1593(3) 0.3469(3) 0.0772(15) Uani 1 1 d . . . . .
H41 H 0.559224 0.120896 0.349436 0.093 Uiso 1 1 calc R U . . .
C42 C 0.54870(18) 0.2286(3) 0.3472(5) 0.097(2) Uani 1 1 d . . . . .
H42 H 0.578120 0.248476 0.350908 0.116 Uiso 1 1 calc R U . . .
C43 C 0.5095(2) 0.2652(3) 0.3416(5) 0.111(3) Uani 1 1 d . . . . .
H43 H 0.506541 0.315749 0.340029 0.133 Uiso 1 1 calc R U . . .
C44 C 0.47560(19) 0.2186(3) 0.3385(4) 0.097(2) Uani 1 1 d . . . . .
H44 H 0.444404 0.229989 0.334135 0.116 Uiso 1 1 calc R U . . .
C45 C 0.48728(15) 0.4266(3) 0.4185(3) 0.0743(16) Uani 1 1 d . . . . .
H45 H 0.468563 0.385384 0.415979 0.089 Uiso 1 1 calc R U . . .
C46 C 0.53344(14) 0.4317(3) 0.4578(3) 0.0612(12) Uani 1 1 d . . . . .
H46 H 0.553039 0.394734 0.487331 0.073 Uiso 1 1 calc R U . . .
C47 C 0.54656(14) 0.4988(2) 0.4471(3) 0.0591(11) Uani 1 1 d . . . . .
H47 H 0.577108 0.517762 0.467925 0.071 Uiso 1 1 calc R U . . .
C48 C 0.50854(16) 0.5345(3) 0.4022(3) 0.0713(14) Uani 1 1 d . . . . .
H48 H 0.507678 0.583194 0.386283 0.086 Uiso 1 1 calc R U . . .
C49 C 0.47249(15) 0.4904(3) 0.3843(3) 0.0762(17) Uani 1 1 d . . . . .
H49 H 0.441403 0.502178 0.353746 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42713(6) 0.04235(8) 0.43390(10) 0.0865(4) Uani 0.9 1 d D . P A 1
Cl1A Cl 0.4619(5) 0.0928(8) 0.4757(11) 0.115(7) Uani 0.1 1 d D . P A 2
Cl2 Cl 0.38780(4) 0.11572(6) 0.53017(7) 0.0704(3) Uani 1 1 d . . . . .
C50 C 0.40427(19) 0.1210(2) 0.4479(3) 0.0702(13) Uani 1 1 d D . . . .
H50A H 0.426460 0.157495 0.454376 0.084 Uiso 0.9 1 calc R U P A 1
H50B H 0.378504 0.131967 0.402686 0.084 Uiso 0.9 1 calc R U P A 1
H50C H 0.401657 0.168313 0.428824 0.084 Uiso 0.1 1 calc R U P A 2
H50D H 0.385433 0.091543 0.406835 0.084 Uiso 0.1 1 calc R U P A 2
Cl3 Cl 0.44427(17) 0.6535(3) 0.2554(5) 0.0531(17) Uani 0.41(2) 1 d D . P B 1
Cl4 Cl 0.3725(3) 0.5816(6) 0.1462(7) 0.066(2) Uani 0.41(2) 1 d D . P B 1
C51 C 0.4136(5) 0.5793(5) 0.2364(6) 0.045(3) Uani 0.41(2) 1 d D . P B 1
H51A H 0.399667 0.572157 0.276645 0.055 Uiso 0.41(2) 1 calc R U P B 1
H51B H 0.433581 0.540412 0.238048 0.055 Uiso 0.41(2) 1 calc R U P B 1
Cl3A Cl 0.4426(2) 0.6430(5) 0.2489(5) 0.121(3) Uani 0.59(2) 1 d D . P B 2
Cl4A Cl 0.3688(3) 0.5885(5) 0.1302(5) 0.076(2) Uani 0.59(2) 1 d D . P B 2
C51A C 0.3901(5) 0.6058(8) 0.2245(6) 0.085(4) Uani 0.59(2) 1 d D . P B 2
H51C H 0.392110 0.563132 0.253927 0.102 Uiso 0.59(2) 1 calc R U P B 2
H51D H 0.369920 0.636830 0.239441 0.102 Uiso 0.59(2) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C43 Co1 C43 106.9(5) . 2_655
C43 Co1 C42 41.2(2) . .
C43 Co1 C42 118.0(3) 2_655 .
C43 Co1 C42 118.0(3) . 2_655
C43 Co1 C42 41.2(2) 2_655 2_655
C42 Co1 C42 152.6(4) . 2_655
C43 Co1 C41 68.5(3) . .
C43 Co1 C41 152.8(2) 2_655 .
C42 Co1 C41 40.7(2) . .
C42 Co1 C41 165.0(2) 2_655 .
C43 Co1 C41 152.8(2) . 2_655
C43 Co1 C41 68.5(3) 2_655 2_655
C42 Co1 C41 165.0(2) . 2_655
C42 Co1 C41 40.7(2) 2_655 2_655
C41 Co1 C41 127.8(3) . 2_655
C43 Co1 C40 164.8(2) . 2_655
C43 Co1 C40 68.5(3) 2_655 2_655
C42 Co1 C40 126.9(2) . 2_655
C42 Co1 C40 68.8(3) 2_655 2_655
C41 Co1 C40 108.5(2) . 2_655
C41 Co1 C40 40.6(2) 2_655 2_655
C43 Co1 C40 68.5(3) . .
C43 Co1 C40 164.8(2) 2_655 .
C42 Co1 C40 68.8(3) . .
C42 Co1 C40 126.9(2) 2_655 .
C41 Co1 C40 40.6(2) . .
C41 Co1 C40 108.5(2) 2_655 .
C40 Co1 C40 119.7(3) 2_655 .
C43 Co1 C44 126.4(3) . 2_655
C43 Co1 C44 40.7(3) 2_655 2_655
C42 Co1 C44 107.0(3) . 2_655
C42 Co1 C44 69.1(3) 2_655 2_655
C41 Co1 C44 119.2(2) . 2_655
C41 Co1 C44 68.5(3) 2_655 2_655
C40 Co1 C44 40.8(3) 2_655 2_655
C40 Co1 C44 153.6(3) . 2_655
C43 Co1 C44 40.7(3) . .
C43 Co1 C44 126.5(3) 2_655 .
C42 Co1 C44 69.1(3) . .
C42 Co1 C44 107.0(3) 2_655 .
C41 Co1 C44 68.5(3) . .
C41 Co1 C44 119.2(2) 2_655 .
C40 Co1 C44 153.6(3) 2_655 .
C40 Co1 C44 40.8(3) . .
C44 Co1 C44 164.2(4) 2_655 .
C46 Co2 C46 180.0 5_666 .
C46 Co2 C47 138.9(2) 5_666 .
C46 Co2 C47 41.1(2) . .
C46 Co2 C47 41.1(2) 5_666 5_666
C46 Co2 C47 138.9(2) . 5_666
C47 Co2 C47 180.00(11) . 5_666
C46 Co2 C48 110.9(2) 5_666 .
C46 Co2 C48 69.1(2) . .
C47 Co2 C48 41.03(19) . .
C47 Co2 C48 138.97(19) 5_666 .
C46 Co2 C48 69.1(2) 5_666 5_666
C46 Co2 C48 110.9(2) . 5_666
C47 Co2 C48 138.97(19) . 5_666
C47 Co2 C48 41.03(19) 5_666 5_666
C48 Co2 C48 180.0 . 5_666
C46 Co2 C45 41.17(18) 5_666 5_666
C46 Co2 C45 138.83(18) . 5_666
C47 Co2 C45 111.08(19) . 5_666
C47 Co2 C45 68.92(19) 5_666 5_666
C48 Co2 C45 111.5(2) . 5_666
C48 Co2 C45 68.5(2) 5_666 5_666
C46 Co2 C45 138.83(18) 5_666 .
C46 Co2 C45 41.17(18) . .
C47 Co2 C45 68.92(19) . .
C47 Co2 C45 111.08(19) 5_666 .
C48 Co2 C45 68.5(2) . .
C48 Co2 C45 111.5(2) 5_666 .
C45 Co2 C45 180.0(3) 5_666 .
C46 Co2 C49 111.0(2) 5_666 .
C46 Co2 C49 69.0(2) . .
C47 Co2 C49 68.48(18) . .
C47 Co2 C49 111.52(18) 5_666 .
C48 Co2 C49 40.2(2) . .
C48 Co2 C49 139.8(2) 5_666 .
C45 Co2 C49 139.2(2) 5_666 .
C45 Co2 C49 40.8(2) . .
C46 Co2 C49 69.0(2) 5_666 5_666
C46 Co2 C49 111.0(2) . 5_666
C47 Co2 C49 111.52(18) . 5_666
C47 Co2 C49 68.48(18) 5_666 5_666
C48 Co2 C49 139.8(2) . 5_666
C48 Co2 C49 40.2(2) 5_666 5_666
C45 Co2 C49 40.8(2) 5_666 5_666
C45 Co2 C49 139.2(2) . 5_666
C49 Co2 C49 180.0 . 5_666
O2 Fe1 O1 172.28(10) . .
O2 Fe1 O6 93.02(10) . .
O1 Fe1 O6 92.96(9) . .
O2 Fe1 O4 91.47(10) . .
O1 Fe1 O4 92.99(9) . .
O6 Fe1 O4 93.91(11) . .
O2 Fe1 N2 90.16(10) . .
O1 Fe1 N2 84.60(10) . .
O6 Fe1 N2 93.56(12) . .
O4 Fe1 N2 172.26(11) . .
O2 Fe1 N1 85.73(10) . .
O1 Fe1 N1 87.57(9) . .
O6 Fe1 N1 170.56(11) . .
O4 Fe1 N1 95.47(10) . .
N2 Fe1 N1 77.10(11) . .
O3 Fe2 O1 176.50(9) . .
O3 Fe2 O5 88.44(10) . .
O1 Fe2 O5 94.83(9) . .
O3 Fe2 O7 93.76(10) . .
O1 Fe2 O7 87.07(9) . .
O5 Fe2 O7 97.20(10) . .
O3 Fe2 N3 87.83(10) . .
O1 Fe2 N3 88.74(9) . .
O5 Fe2 N3 169.86(10) . .
O7 Fe2 N3 92.45(10) . .
O3 Fe2 N4 94.88(10) . .
O1 Fe2 N4 83.66(9) . .
O5 Fe2 N4 94.23(10) . .
O7 Fe2 N4 165.84(10) . .
N3 Fe2 N4 76.70(10) . .
C1 O1 Fe2 121.30(19) . .
C1 O1 Fe1 121.13(18) . .
Fe2 O1 Fe1 117.57(11) . .
C21 O2 Fe1 131.6(2) . .
C35 O3 Fe2 131.8(2) . .
C36 O4 Fe1 133.0(2) . .
C36 O5 Fe2 136.6(2) . .
C38 O6 Fe1 133.0(2) . .
C38 O7 Fe2 133.1(2) . .
C9 N1 C8 110.8(3) . .
C9 N1 C15 112.5(3) . .
C8 N1 C15 108.3(3) . .
C9 N1 Fe1 108.7(2) . .
C8 N1 Fe1 109.88(19) . .
C15 N1 Fe1 106.5(2) . .
C10 N2 C14 118.7(3) . .
C10 N2 Fe1 114.8(2) . .
C14 N2 Fe1 125.0(3) . .
C22 N3 C23 110.4(3) . .
C22 N3 C29 109.2(3) . .
C23 N3 C29 111.4(2) . .
C22 N3 Fe2 107.43(19) . .
C23 N3 Fe2 110.9(2) . .
C29 N3 Fe2 107.5(2) . .
C28 N4 C24 118.2(3) . .
C28 N4 Fe2 123.4(2) . .
C24 N4 Fe2 114.4(2) . .
O1 C1 C2 120.3(3) . .
O1 C1 C6 120.7(3) . .
C2 C1 C6 119.1(3) . .
C3 C2 C1 119.4(3) . .
C3 C2 C8 122.0(3) . .
C1 C2 C8 118.6(3) . .
C4 C3 C2 122.5(4) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 117.2(4) . .
C3 C4 C7 121.5(4) . .
C5 C4 C7 121.3(4) . .
C6 C5 C4 122.4(4) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C1 119.4(3) . .
C5 C6 C22 121.1(3) . .
C1 C6 C22 119.4(3) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C2 112.9(3) . .
N1 C8 H8A 109.0 . .
C2 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C2 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N1 C9 C10 112.7(3) . .
N1 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N1 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
N2 C10 C11 121.4(4) . .
N2 C10 C9 116.7(3) . .
C11 C10 C9 121.9(4) . .
C12 C11 C10 119.2(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 119.6(4) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.2(4) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N2 C14 C13 122.8(4) . .
N2 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
N1 C15 C16 115.1(3) . .
N1 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
N1 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C17 C16 C21 118.9(3) . .
C17 C16 C15 118.2(3) . .
C21 C16 C15 122.9(3) . .
C18 C17 C16 122.0(4) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C19 C18 C17 119.1(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 121.8(3) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
O2 C21 C20 118.9(3) . .
O2 C21 C16 123.3(3) . .
C20 C21 C16 117.8(3) . .
N3 C22 C6 111.6(3) . .
N3 C22 H22A 109.3 . .
C6 C22 H22A 109.3 . .
N3 C22 H22B 109.3 . .
C6 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
N3 C23 C24 112.7(3) . .
N3 C23 H23A 109.0 . .
C24 C23 H23A 109.0 . .
N3 C23 H23B 109.0 . .
C24 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N4 C24 C25 122.3(3) . .
N4 C24 C23 116.1(3) . .
C25 C24 C23 121.5(3) . .
C24 C25 C26 118.9(3) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C27 C26 C25 118.9(3) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C26 118.7(3) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
N4 C28 C27 123.0(3) . .
N4 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
N3 C29 C30 114.3(3) . .
N3 C29 H29A 108.7 . .
C30 C29 H29A 108.7 . .
N3 C29 H29B 108.7 . .
C30 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C31 C30 C35 119.3(3) . .
C31 C30 C29 119.8(3) . .
C35 C30 C29 120.9(3) . .
C32 C31 C30 122.2(4) . .
C32 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
C33 C32 C31 118.7(3) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C34 C33 C32 120.3(3) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 122.0(4) . .
C33 C34 H34 119.0 . .
C35 C34 H34 119.0 . .
O3 C35 C34 120.0(3) . .
O3 C35 C30 122.5(3) . .
C34 C35 C30 117.5(3) . .
O4 C36 O5 126.0(3) . .
O4 C36 C37 118.0(3) . .
O5 C36 C37 115.9(3) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O6 C38 O7 126.3(3) . .
O6 C38 C39 115.6(3) . .
O7 C38 C39 118.1(3) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C44 108.3(5) . .
C41 C40 Co1 69.5(4) . .
C44 C40 Co1 70.1(4) . .
C41 C40 H40 125.9 . .
C44 C40 H40 125.9 . .
Co1 C40 H40 125.9 . .
C40 C41 C42 108.8(5) . .
C40 C41 Co1 69.9(4) . .
C42 C41 Co1 69.6(4) . .
C40 C41 H41 125.6 . .
C42 C41 H41 125.6 . .
Co1 C41 H41 125.6 . .
C41 C42 C43 106.9(5) . .
C41 C42 Co1 69.6(3) . .
C43 C42 Co1 69.1(4) . .
C41 C42 H42 126.5 . .
C43 C42 H42 126.5 . .
Co1 C42 H42 126.5 . .
C44 C43 C42 108.9(5) . .
C44 C43 Co1 70.7(4) . .
C42 C43 Co1 69.7(4) . .
C44 C43 H43 125.6 . .
C42 C43 H43 125.6 . .
Co1 C43 H43 125.6 . .
C43 C44 C40 107.1(5) . .
C43 C44 Co1 68.6(4) . .
C40 C44 Co1 69.1(3) . .
C43 C44 H44 126.4 . .
C40 C44 H44 126.4 . .
Co1 C44 H44 126.4 . .
C49 C45 C46 107.9(5) . .
C49 C45 Co2 69.9(3) . .
C46 C45 Co2 69.1(2) . .
C49 C45 H45 126.1 . .
C46 C45 H45 126.1 . .
Co2 C45 H45 126.1 . .
C47 C46 C45 107.4(5) . .
C47 C46 Co2 69.5(3) . .
C45 C46 Co2 69.7(3) . .
C47 C46 H46 126.3 . .
C45 C46 H46 126.3 . .
Co2 C46 H46 126.3 . .
C48 C47 C46 107.8(4) . .
C48 C47 Co2 69.5(3) . .
C46 C47 Co2 69.4(3) . .
C48 C47 H47 126.1 . .
C46 C47 H47 126.1 . .
Co2 C47 H47 126.1 . .
C49 C48 C47 108.6(5) . .
C49 C48 Co2 70.4(3) . .
C47 C48 Co2 69.5(3) . .
C49 C48 H48 125.7 . .
C47 C48 H48 125.7 . .
Co2 C48 H48 125.7 . .
C48 C49 C45 108.3(4) . .
C48 C49 Co2 69.4(3) . .
C45 C49 Co2 69.3(3) . .
C48 C49 H49 125.8 . .
C45 C49 H49 125.8 . .
Co2 C49 H49 125.8 . .
Cl2 C50 Cl1 109.0(3) . .
Cl2 C50 Cl1A 107.0(6) . .
Cl2 C50 H50A 109.9 . .
Cl1 C50 H50A 109.9 . .
Cl2 C50 H50B 109.9 . .
Cl1 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
Cl2 C50 H50C 110.3 . .
Cl1A C50 H50C 110.3 . .
Cl2 C50 H50D 110.3 . .
Cl1A C50 H50D 110.3 . .
H50C C50 H50D 108.6 . .
Cl3 C51 Cl4 111.9(7) . .
Cl3 C51 H51A 109.2 . .
Cl4 C51 H51A 109.2 . .
Cl3 C51 H51B 109.2 . .
Cl4 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
Cl4A C51A Cl3A 112.8(8) . .
Cl4A C51A H51C 109.0 . .
Cl3A C51A H51C 109.0 . .
Cl4A C51A H51D 109.0 . .
Cl3A C51A H51D 109.0 . .
H51C C51A H51D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C43 2.010(7) .
Co1 C43 2.010(7) 2_655
Co1 C42 2.018(7) .
Co1 C42 2.018(7) 2_655
Co1 C41 2.018(6) .
Co1 C41 2.018(6) 2_655
Co1 C40 2.023(6) 2_655
Co1 C40 2.023(6) .
Co1 C44 2.037(6) 2_655
Co1 C44 2.037(6) .
Co2 C46 2.021(4) 5_666
Co2 C46 2.021(4) .
Co2 C47 2.023(4) .
Co2 C47 2.023(4) 5_666
Co2 C48 2.023(6) .
Co2 C48 2.023(6) 5_666
Co2 C45 2.029(4) 5_666
Co2 C45 2.029(4) .
Co2 C49 2.037(5) .
Co2 C49 2.037(5) 5_666
Fe1 O2 2.022(2) .
Fe1 O1 2.100(2) .
Fe1 O6 2.107(2) .
Fe1 O4 2.143(3) .
Fe1 N2 2.220(3) .
Fe1 N1 2.247(3) .
Fe2 O3 2.013(2) .
Fe2 O1 2.077(2) .
Fe2 O5 2.093(2) .
Fe2 O7 2.188(2) .
Fe2 N3 2.253(3) .
Fe2 N4 2.253(3) .
O1 C1 1.336(4) .
O2 C21 1.325(4) .
O3 C35 1.314(4) .
O4 C36 1.252(4) .
O5 C36 1.267(4) .
O6 C38 1.257(4) .
O7 C38 1.266(4) .
N1 C9 1.469(4) .
N1 C8 1.482(4) .
N1 C15 1.490(5) .
N2 C10 1.338(5) .
N2 C14 1.345(5) .
N3 C22 1.484(4) .
N3 C23 1.486(4) .
N3 C29 1.490(4) .
N4 C28 1.333(4) .
N4 C24 1.349(4) .
C1 C2 1.401(5) .
C1 C6 1.411(5) .
C2 C3 1.390(5) .
C2 C8 1.504(5) .
C3 C4 1.389(6) .
C3 H3 0.9500 .
C4 C5 1.390(6) .
C4 C7 1.501(6) .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C22 1.498(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.511(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.398(6) .
C11 C12 1.367(6) .
C11 H11 0.9500 .
C12 C13 1.386(7) .
C12 H12 0.9500 .
C13 C14 1.378(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.496(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.406(5) .
C16 C21 1.416(5) .
C17 C18 1.389(5) .
C17 H17 0.9500 .
C18 C19 1.382(6) .
C18 H18 0.9500 .
C19 C20 1.388(5) .
C19 H19 0.9500 .
C20 C21 1.414(5) .
C20 H20 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.511(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.383(5) .
C25 C26 1.388(5) .
C25 H25 0.9500 .
C26 C27 1.384(5) .
C26 H26 0.9500 .
C27 C28 1.382(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.506(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.395(5) .
C30 C35 1.420(5) .
C31 C32 1.392(5) .
C31 H31 0.9500 .
C32 C33 1.388(6) .
C32 H32 0.9500 .
C33 C34 1.385(5) .
C33 H33 0.9500 .
C34 C35 1.410(5) .
C34 H34 0.9500 .
C36 C37 1.508(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.506(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.402(8) .
C40 C44 1.415(9) .
C40 H40 1.0000 .
C41 C42 1.405(8) .
C41 H41 1.0000 .
C42 C43 1.419(8) .
C42 H42 1.0000 .
C43 C44 1.407(9) .
C43 H43 1.0000 .
C44 H44 1.0000 .
C45 C49 1.418(9) .
C45 C46 1.424(6) .
C45 H45 1.0000 .
C46 C47 1.420(7) .
C46 H46 1.0000 .
C47 C48 1.418(7) .
C47 H47 1.0000 .
C48 C49 1.396(8) .
C48 H48 1.0000 .
C49 H49 1.0000 .
Cl1 C50 1.766(5) .
Cl1A C50 1.833(13) .
Cl2 C50 1.758(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 H50C 0.9900 .
C50 H50D 0.9900 .
Cl3 C51 1.731(9) .
Cl4 C51 1.759(12) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
Cl3A C51A 1.753(11) .
Cl4A C51A 1.684(10) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
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
Fe2 O1 C1 C2 128.2(3)
Fe1 O1 C1 C2 -51.9(4)
Fe2 O1 C1 C6 -51.4(4)
Fe1 O1 C1 C6 128.5(3)
O1 C1 C2 C3 178.2(3)
C6 C1 C2 C3 -2.3(5)
O1 C1 C2 C8 -0.9(5)
C6 C1 C2 C8 178.6(3)
C1 C2 C3 C4 0.5(6)
C8 C2 C3 C4 179.5(4)
C2 C3 C4 C5 1.7(6)
C2 C3 C4 C7 -179.0(4)
C3 C4 C5 C6 -2.0(6)
C7 C4 C5 C6 178.6(4)
C4 C5 C6 C1 0.2(5)
C4 C5 C6 C22 176.2(3)
O1 C1 C6 C5 -178.5(3)
C2 C1 C6 C5 2.0(5)
O1 C1 C6 C22 5.5(5)
C2 C1 C6 C22 -174.1(3)
C9 N1 C8 C2 56.5(4)
C15 N1 C8 C2 -179.6(3)
Fe1 N1 C8 C2 -63.6(3)
C3 C2 C8 N1 -113.0(4)
C1 C2 C8 N1 66.1(4)
C8 N1 C9 C10 -87.3(3)
C15 N1 C9 C10 151.2(3)
Fe1 N1 C9 C10 33.5(3)
C14 N2 C10 C11 -0.1(5)
Fe1 N2 C10 C11 -167.0(3)
C14 N2 C10 C9 -177.5(3)
Fe1 N2 C10 C9 15.6(4)
N1 C9 C10 N2 -34.1(4)
N1 C9 C10 C11 148.5(3)
N2 C10 C11 C12 -0.9(5)
C9 C10 C11 C12 176.4(3)
C10 C11 C12 C13 0.2(6)
C11 C12 C13 C14 1.5(6)
C10 N2 C14 C13 1.9(5)
Fe1 N2 C14 C13 167.3(3)
C12 C13 C14 N2 -2.6(6)
C9 N1 C15 C16 -50.4(4)
C8 N1 C15 C16 -173.2(3)
Fe1 N1 C15 C16 68.6(3)
N1 C15 C16 C17 138.4(3)
N1 C15 C16 C21 -43.6(5)
C21 C16 C17 C18 1.0(5)
C15 C16 C17 C18 179.1(3)
C16 C17 C18 C19 2.0(6)
C17 C18 C19 C20 -2.1(6)
C18 C19 C20 C21 -0.6(6)
Fe1 O2 C21 C20 -174.6(2)
Fe1 O2 C21 C16 3.5(5)
C19 C20 C21 O2 -178.3(3)
C19 C20 C21 C16 3.5(5)
C17 C16 C21 O2 178.3(3)
C15 C16 C21 O2 0.2(5)
C17 C16 C21 C20 -3.6(5)
C15 C16 C21 C20 178.4(3)
C23 N3 C22 C6 52.0(4)
C29 N3 C22 C6 174.7(3)
Fe2 N3 C22 C6 -69.1(3)
C5 C6 C22 N3 -113.0(4)
C1 C6 C22 N3 63.0(4)
C22 N3 C23 C24 -91.7(3)
C29 N3 C23 C24 146.9(3)
Fe2 N3 C23 C24 27.3(3)
C28 N4 C24 C25 0.0(4)
Fe2 N4 C24 C25 -158.2(2)
C28 N4 C24 C23 -177.1(3)
Fe2 N4 C24 C23 24.7(3)
N3 C23 C24 N4 -35.5(4)
N3 C23 C24 C25 147.4(3)
N4 C24 C25 C26 -0.1(5)
C23 C24 C25 C26 176.8(3)
C24 C25 C26 C27 -0.3(5)
C25 C26 C27 C28 0.7(5)
C24 N4 C28 C27 0.5(5)
Fe2 N4 C28 C27 156.6(3)
C26 C27 C28 N4 -0.9(5)
C22 N3 C29 C30 -175.4(3)
C23 N3 C29 C30 -53.3(4)
Fe2 N3 C29 C30 68.4(3)
N3 C29 C30 C31 128.3(3)
N3 C29 C30 C35 -53.7(4)
C35 C30 C31 C32 -1.8(5)
C29 C30 C31 C32 176.2(3)
C30 C31 C32 C33 0.8(6)
C31 C32 C33 C34 1.3(6)
C32 C33 C34 C35 -2.5(6)
Fe2 O3 C35 C34 -157.5(3)
Fe2 O3 C35 C30 24.0(5)
C33 C34 C35 O3 -177.1(3)
C33 C34 C35 C30 1.4(5)
C31 C30 C35 O3 179.2(3)
C29 C30 C35 O3 1.2(5)
C31 C30 C35 C34 0.7(5)
C29 C30 C35 C34 -177.3(3)
Fe1 O4 C36 O5 -7.8(6)
Fe1 O4 C36 C37 173.1(3)
Fe2 O5 C36 O4 -6.6(6)
Fe2 O5 C36 C37 172.4(3)
Fe1 O6 C38 O7 -23.9(7)
Fe1 O6 C38 C39 156.7(4)
Fe2 O7 C38 O6 -0.2(7)
Fe2 O7 C38 C39 179.3(3)
C44 C40 C41 C42 -0.7(8)
Co1 C40 C41 C42 58.9(5)
C44 C40 C41 Co1 -59.7(5)
C40 C41 C42 C43 0.2(8)
Co1 C41 C42 C43 59.3(6)
C40 C41 C42 Co1 -59.1(4)
C41 C42 C43 C44 0.4(10)
Co1 C42 C43 C44 60.0(6)
C41 C42 C43 Co1 -59.6(5)
C42 C43 C44 C40 -0.9(9)
Co1 C43 C44 C40 58.6(5)
C42 C43 C44 Co1 -59.4(6)
C41 C40 C44 C43 1.0(8)
Co1 C40 C44 C43 -58.3(6)
C41 C40 C44 Co1 59.3(4)
C49 C45 C46 C47 -0.1(5)
Co2 C45 C46 C47 -59.5(3)
C49 C45 C46 Co2 59.4(3)
C45 C46 C47 C48 0.6(5)
Co2 C46 C47 C48 -59.0(3)
C45 C46 C47 Co2 59.6(3)
C46 C47 C48 C49 -0.8(5)
Co2 C47 C48 C49 -59.8(3)
C46 C47 C48 Co2 59.0(3)
C47 C48 C49 C45 0.8(5)
Co2 C48 C49 C45 -58.5(3)
C47 C48 C49 Co2 59.2(3)
C46 C45 C49 C48 -0.4(5)
Co2 C45 C49 C48 58.5(3)
C46 C45 C49 Co2 -58.9(3)
