#------------------------------------------------------------------------------
#$Date: 2023-11-01 02:03:11 +0200 (Wed, 01 Nov 2023) $
#$Revision: 287185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714362.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_7714362
loop_
_publ_author_name
'Bracken, Abigail J.'
'Dong, Hai Thanh'
'Lengel, Michael O.'
'Lehnert, Nicolai'
_publ_section_title
;
 Exploring Second Coordination Sphere Effects in Flavodiiron Nitric Oxide
 Reductase Model Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02828C
_journal_year                    2023
_chemical_formula_moiety         'C45 H54 Fe2 N8 O5, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H58 Cl4 F6 Fe2 N8 O11 S2'
_chemical_formula_weight         1366.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                101.362(4)
_cell_angle_beta                 91.443(3)
_cell_angle_gamma                99.817(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2466(4)
_cell_length_b                   12.2933(6)
_cell_length_c                   20.4907(10)
_cell_measurement_reflns_used    16480
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      69.2570
_cell_measurement_theta_min      3.6510
_cell_volume                     2974.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44463
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.138
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00064(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0734
_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)+(0.1293P)²+3.2936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9361
_reflns_number_total             10747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02828c2.cif
_cod_data_source_block           hd2135
_cod_database_code               7714362
_shelx_shelxl_version_number     2018/3
_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   0.423
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Fe1 Fe 0.15074(5) 0.70494(5) 0.68964(3) 0.03047(19) Uani 1 1 d . . . . .
Fe2 Fe 0.22756(5) 0.58883(5) 0.83114(3) 0.03247(19) Uani 1 1 d . . . . .
O1 O 0.0439(3) 0.7119(3) 0.76798(16) 0.0438(7) Uani 1 1 d . . . . .
O2 O 0.0584(3) 0.5496(3) 0.79966(17) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.2632(2) 0.6520(2) 0.74594(14) 0.0337(6) Uani 1 1 d . . . . .
O4 O 0.0284(2) 0.5675(2) 0.63663(15) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.1876(2) 0.7141(2) 0.90664(15) 0.0371(6) Uani 1 1 d . . . . .
O6 O 0.4187(3) 0.1660(3) 0.8391(2) 0.0589(9) Uani 1 1 d . . . . .
O7 O 0.4572(3) 0.0807(3) 0.93228(18) 0.0574(10) Uani 1 1 d . . . . .
O8 O 0.5911(3) 0.0971(3) 0.84794(17) 0.0484(8) Uani 1 1 d . . . . .
O9 O 0.2989(3) 0.1768(3) 0.63519(17) 0.0551(9) Uani 1 1 d . . . . .
O10 O 0.2221(3) 0.2501(3) 0.5473(2) 0.0550(9) Uani 1 1 d . . . . .
O11 O 0.4215(3) 0.2904(3) 0.57372(16) 0.0441(7) Uani 1 1 d . . . . .
N1 N 0.1446(3) 0.4618(3) 0.58106(19) 0.0361(8) Uani 1 1 d D . . . .
H1N H 0.150(4) 0.398(4) 0.567(3) 0.043 Uiso 1 1 d D U . . .
N2 N 0.2346(3) 0.6517(3) 0.59899(17) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.0640(3) 0.8248(3) 0.65507(17) 0.0337(7) Uani 1 1 d . . . . .
N4 N 0.2822(3) 0.8572(3) 0.68822(18) 0.0330(7) Uani 1 1 d . . . . .
N5 N 0.3275(3) 0.4567(3) 0.79344(17) 0.0344(7) Uani 1 1 d . . . . .
N6 N 0.1953(3) 0.4696(3) 0.8976(2) 0.0403(8) Uani 1 1 d . . . . .
N7 N 0.3943(3) 0.6688(3) 0.87312(17) 0.0316(7) Uani 1 1 d . . . . .
N8 N 0.3444(3) 0.8465(3) 0.91412(18) 0.0343(8) Uani 1 1 d D . . . .
H8N H 0.371(4) 0.910(4) 0.927(3) 0.041 Uiso 1 1 d D U . . .
C1 C 0.0019(4) 0.6274(4) 0.7931(3) 0.0561(15) Uani 1 1 d . . . . .
C2 C -0.1157(4) 0.6083(5) 0.8040(3) 0.0538(12) Uani 1 1 d . . . . .
H2A H -0.132386 0.670848 0.837728 0.081 Uiso 1 1 calc R U . . .
H2B H -0.135848 0.537540 0.819620 0.081 Uiso 1 1 calc R U . . .
H2C H -0.158445 0.603714 0.762184 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0476(3) 0.4740(3) 0.6083(2) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.2305(3) 0.5449(4) 0.5682(2) 0.0342(9) Uani 1 1 d . . . . .
C5 C 0.3059(4) 0.5096(4) 0.5222(2) 0.0404(10) Uani 1 1 d . . . . .
H5 H 0.300978 0.432235 0.502065 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3883(4) 0.5915(5) 0.5071(2) 0.0459(11) Uani 1 1 d . . . . .
H6 H 0.441290 0.571040 0.476066 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3929(4) 0.7028(4) 0.5373(2) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.447659 0.759971 0.526409 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3166(4) 0.7305(4) 0.5840(2) 0.0364(9) Uani 1 1 d . . . . .
C9 C 0.3164(4) 0.8489(4) 0.6191(2) 0.0376(9) Uani 1 1 d . . . . .
H9A H 0.391850 0.893727 0.619755 0.045 Uiso 1 1 calc R U . . .
H9B H 0.265246 0.882122 0.593877 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0357(4) 0.7999(4) 0.6228(2) 0.0372(9) Uani 1 1 d . . . . .
H10 H -0.072262 0.723440 0.612777 0.045 Uiso 1 1 calc R U . . .
C11 C -0.0883(4) 0.8795(4) 0.6035(3) 0.0436(10) Uani 1 1 d . . . . .
H11 H -0.159413 0.858630 0.580467 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0350(4) 0.9908(4) 0.6182(3) 0.0486(11) Uani 1 1 d . . . . .
H12 H -0.068757 1.047754 0.605011 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0686(4) 1.0184(4) 0.6527(3) 0.0422(10) Uani 1 1 d . . . . .
H13 H 0.106274 1.094503 0.663750 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1154(4) 0.9339(4) 0.6704(2) 0.0378(9) Uani 1 1 d . . . . .
C15 C 0.2273(4) 0.9560(3) 0.7080(2) 0.0395(10) Uani 1 1 d . . . . .
H15A H 0.273953 1.023873 0.697666 0.047 Uiso 1 1 calc R U . . .
H15B H 0.217793 0.969733 0.756552 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3794(3) 0.8646(3) 0.7353(2) 0.0348(9) Uani 1 1 d . . . . .
H16A H 0.355124 0.873704 0.781490 0.042 Uiso 1 1 calc R U . . .
H16B H 0.435513 0.931607 0.732664 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4304(4) 0.7605(3) 0.7188(2) 0.0360(9) Uani 1 1 d . . . . .
C18 C 0.5366(4) 0.7638(4) 0.6964(2) 0.0372(9) Uani 1 1 d . . . . .
H18 H 0.579560 0.834428 0.693285 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5819(4) 0.6662(4) 0.6784(2) 0.0395(9) Uani 1 1 d . . . . .
C20 C 0.5192(4) 0.5648(4) 0.6855(2) 0.0375(9) Uani 1 1 d . . . . .
H20 H 0.549120 0.497688 0.673537 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4134(4) 0.5582(3) 0.7096(2) 0.0347(9) Uani 1 1 d . . . . .
C22 C 0.3680(4) 0.6569(3) 0.7252(2) 0.0334(9) Uani 1 1 d . . . . .
C23 C 0.3477(4) 0.4500(4) 0.7216(2) 0.0377(9) Uani 1 1 d . . . . .
H23A H 0.275693 0.432955 0.695336 0.045 Uiso 1 1 calc R U . . .
H23B H 0.388605 0.387718 0.706075 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2610(4) 0.3496(3) 0.8044(2) 0.0427(10) Uani 1 1 d . . . . .
H24A H 0.306810 0.289691 0.797783 0.051 Uiso 1 1 calc R U . . .
H24B H 0.196122 0.325513 0.771806 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2223(4) 0.3672(4) 0.8745(2) 0.0404(10) Uani 1 1 d . . . . .
C26 C 0.2163(4) 0.2863(4) 0.9128(3) 0.0509(12) Uani 1 1 d . . . . .
H26 H 0.237916 0.215843 0.896009 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1782(4) 0.3096(4) 0.9765(3) 0.0532(13) Uani 1 1 d . . . . .
H27 H 0.173549 0.255143 1.003869 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1474(5) 0.4111(5) 0.9994(3) 0.0542(13) Uani 1 1 d . . . . .
H28 H 0.119124 0.427423 1.042290 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1580(4) 0.4905(4) 0.9588(2) 0.0441(11) Uani 1 1 d . . . . .
H29 H 0.138045 0.561821 0.975233 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4331(4) 0.4829(4) 0.8339(2) 0.0364(9) Uani 1 1 d . . . . .
H30A H 0.489663 0.447950 0.807854 0.044 Uiso 1 1 calc R U . . .
H30B H 0.422917 0.449645 0.874107 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4740(4) 0.6073(4) 0.8550(2) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.5850(4) 0.6549(4) 0.8572(2) 0.0401(10) Uani 1 1 d . . . . .
H32 H 0.639419 0.609232 0.845023 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6149(4) 0.7707(4) 0.8777(2) 0.0450(11) Uani 1 1 d . . . . .
H33 H 0.690469 0.805740 0.878517 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5354(4) 0.8347(4) 0.8968(2) 0.0405(10) Uani 1 1 d . . . . .
H34 H 0.554847 0.914190 0.911462 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4262(3) 0.7808(3) 0.8941(2) 0.0331(8) Uani 1 1 d . . . . .
C36 C -0.0390(4) 0.3681(4) 0.6055(2) 0.0383(9) Uani 1 1 d . . . . .
C37 C -0.0464(4) 0.2872(4) 0.5391(3) 0.0509(12) Uani 1 1 d . . . . .
H37A H -0.053496 0.327894 0.503080 0.076 Uiso 1 1 calc R U . . .
H37B H -0.111424 0.227437 0.536624 0.076 Uiso 1 1 calc R U . . .
H37C H 0.020867 0.253823 0.534617 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1520(4) 0.4041(4) 0.6190(3) 0.0542(13) Uani 1 1 d . . . . .
H38A H -0.172960 0.441656 0.583831 0.081 Uiso 1 1 calc R U . . .
H38B H -0.146571 0.456251 0.662281 0.081 Uiso 1 1 calc R U . . .
H38C H -0.208350 0.337380 0.619503 0.081 Uiso 1 1 calc R U . . .
C39 C -0.0057(5) 0.3127(4) 0.6624(3) 0.0493(12) Uani 1 1 d . . . . .
H39A H -0.062690 0.247419 0.664798 0.074 Uiso 1 1 calc R U . . .
H39B H 0.001327 0.367466 0.704809 0.074 Uiso 1 1 calc R U . . .
H39C H 0.065589 0.288074 0.653932 0.074 Uiso 1 1 calc R U . . .
C40 C 0.6964(4) 0.6735(4) 0.6518(3) 0.0488(11) Uani 1 1 d . . . . .
H40A H 0.695455 0.697768 0.609093 0.073 Uiso 1 1 calc R U . . .
H40B H 0.718391 0.599263 0.645446 0.073 Uiso 1 1 calc R U . . .
H40C H 0.749692 0.728136 0.683768 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2354(4) 0.8122(3) 0.9223(2) 0.0346(9) Uani 1 1 d . . . . .
C42 C 0.1696(4) 0.9046(4) 0.9516(3) 0.0421(10) Uani 1 1 d . . . . .
C43 C 0.1499(4) 0.9679(4) 0.8958(3) 0.0459(11) Uani 1 1 d . . . . .
H43A H 0.103934 1.024450 0.911646 0.069 Uiso 1 1 calc R U . . .
H43B H 0.111944 0.914162 0.856809 0.069 Uiso 1 1 calc R U . . .
H43C H 0.221426 1.005235 0.883574 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2301(5) 0.9843(4) 1.0119(3) 0.0505(12) Uani 1 1 d . . . . .
H44A H 0.181269 1.034890 1.032760 0.076 Uiso 1 1 calc R U . . .
H44B H 0.296576 1.028950 0.998368 0.076 Uiso 1 1 calc R U . . .
H44C H 0.251790 0.941128 1.043974 0.076 Uiso 1 1 calc R U . . .
C45 C 0.0555(4) 0.8461(4) 0.9684(3) 0.0530(13) Uani 1 1 d . . . . .
H45A H 0.065538 0.801132 1.001901 0.080 Uiso 1 1 calc R U . . .
H45B H 0.017266 0.796630 0.927923 0.080 Uiso 1 1 calc R U . . .
H45C H 0.010958 0.903126 0.985992 0.080 Uiso 1 1 calc R U . . .
C46 C 0.5665(4) 0.2771(4) 0.9304(2) 0.0444(11) Uani 1 1 d . . . . .
C47 C 0.3297(4) 0.0910(4) 0.5141(2) 0.0377(9) Uani 1 1 d . . . . .
C48 C 0.8371(7) 0.0668(9) 0.7917(4) 0.097(3) Uani 1 1 d . . . . .
H48A H 0.819766 0.071588 0.745017 0.116 Uiso 1 1 calc R U . . .
H48B H 0.770038 0.075517 0.816850 0.116 Uiso 1 1 calc R U . . .
C49 C 0.4355(5) 0.8023(5) 0.2971(3) 0.0592(14) Uani 1 1 d . . . . .
H49A H 0.473895 0.831782 0.260595 0.071 Uiso 1 1 calc R U . . .
H49B H 0.491956 0.782288 0.325862 0.071 Uiso 1 1 calc R U . . .
S1 S 0.50130(10) 0.13995(9) 0.88150(6) 0.0427(3) Uani 1 1 d . . . . .
S2 S 0.31739(9) 0.21654(9) 0.57419(5) 0.0388(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9472(2) 0.1766(2) 0.82700(14) 0.1140(8) Uani 1 1 d . . . . .
Cl2 Cl 0.87233(15) -0.06886(19) 0.79345(9) 0.0862(5) Uani 1 1 d . . . . .
Cl3 Cl 0.37376(14) 0.90887(13) 0.34460(8) 0.0692(4) Uani 1 1 d . . . . .
Cl4 Cl 0.33963(15) 0.68108(12) 0.26306(9) 0.0751(5) Uani 1 1 d . . . . .
F1 F 0.4943(3) 0.3258(2) 0.96904(16) 0.0583(8) Uani 1 1 d . . . . .
F2 F 0.6510(3) 0.2688(3) 0.96965(15) 0.0556(7) Uani 1 1 d . . . . .
F3 F 0.6058(3) 0.3481(2) 0.89163(15) 0.0547(7) Uani 1 1 d . . . . .
F4 F 0.4129(2) 0.0436(2) 0.53217(15) 0.0525(7) Uani 1 1 d . . . . .
F5 F 0.3504(2) 0.1148(2) 0.45371(13) 0.0467(6) Uani 1 1 d . . . . .
F6 F 0.2376(2) 0.0127(2) 0.50642(14) 0.0461(6) 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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe1 O1 90.02(13) . . ?
O3 Fe1 O4 112.25(12) . . ?
O1 Fe1 O4 86.24(12) . . ?
O3 Fe1 N3 156.79(13) . . ?
O1 Fe1 N3 86.37(13) . . ?
O4 Fe1 N3 90.41(13) . . ?
O3 Fe1 N2 91.15(12) . . ?
O1 Fe1 N2 164.27(13) . . ?
O4 Fe1 N2 78.80(12) . . ?
N3 Fe1 N2 98.48(13) . . ?
O3 Fe1 N4 87.14(12) . . ?
O1 Fe1 N4 118.53(13) . . ?
O4 Fe1 N4 149.32(12) . . ?
N3 Fe1 N4 74.62(13) . . ?
N2 Fe1 N4 77.20(13) . . ?
O3 Fe2 O5 110.48(11) . . ?
O3 Fe2 O2 89.91(12) . . ?
O5 Fe2 O2 87.49(13) . . ?
O3 Fe2 N7 88.79(12) . . ?
O5 Fe2 N7 80.40(12) . . ?
O2 Fe2 N7 166.51(13) . . ?
O3 Fe2 N6 160.54(13) . . ?
O5 Fe2 N6 88.86(13) . . ?
O2 Fe2 N6 88.69(14) . . ?
N7 Fe2 N6 96.94(14) . . ?
O3 Fe2 N5 87.50(12) . . ?
O5 Fe2 N5 151.27(13) . . ?
O2 Fe2 N5 115.66(14) . . ?
N7 Fe2 N5 77.70(13) . . ?
N6 Fe2 N5 75.67(13) . . ?
C1 O1 Fe1 125.0(4) . . ?
C1 O2 Fe2 121.7(3) . . ?
C22 O3 Fe1 117.4(2) . . ?
C22 O3 Fe2 118.0(2) . . ?
Fe1 O3 Fe2 124.61(14) . . ?
C3 O4 Fe1 125.1(3) . . ?
C41 O5 Fe2 126.8(3) . . ?
C3 N1 C4 129.1(4) . . ?
C3 N1 H1N 113(4) . . ?
C4 N1 H1N 117(4) . . ?
C4 N2 C8 117.6(3) . . ?
C4 N2 Fe1 124.7(3) . . ?
C8 N2 Fe1 115.6(3) . . ?
C10 N3 C14 118.5(4) . . ?
C10 N3 Fe1 125.5(3) . . ?
C14 N3 Fe1 115.9(3) . . ?
C9 N4 C15 110.3(3) . . ?
C9 N4 C16 110.9(3) . . ?
C15 N4 C16 110.4(3) . . ?
C9 N4 Fe1 107.5(2) . . ?
C15 N4 Fe1 105.6(2) . . ?
C16 N4 Fe1 112.0(2) . . ?
C30 N5 C24 109.9(3) . . ?
C30 N5 C23 110.7(3) . . ?
C24 N5 C23 110.9(3) . . ?
C30 N5 Fe2 108.2(2) . . ?
C24 N5 Fe2 105.2(3) . . ?
C23 N5 Fe2 111.7(3) . . ?
C29 N6 C25 118.3(4) . . ?
C29 N6 Fe2 126.5(3) . . ?
C25 N6 Fe2 115.1(3) . . ?
C35 N7 C31 117.6(4) . . ?
C35 N7 Fe2 123.7(3) . . ?
C31 N7 Fe2 114.6(3) . . ?
C41 N8 C35 129.0(4) . . ?
C41 N8 H8N 119(4) . . ?
C35 N8 H8N 112(4) . . ?
O1 C1 O2 121.1(5) . . ?
O1 C1 C2 119.5(5) . . ?
O2 C1 C2 118.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 N1 122.2(4) . . ?
O4 C3 C36 120.0(4) . . ?
N1 C3 C36 117.8(4) . . ?
N2 C4 C5 123.9(4) . . ?
N2 C4 N1 119.0(4) . . ?
C5 C4 N1 117.0(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C7 122.0(4) . . ?
N2 C8 C9 115.4(4) . . ?
C7 C8 C9 122.5(4) . . ?
N4 C9 C8 113.0(3) . . ?
N4 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 123.2(4) . . ?
N3 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 118.3(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N3 C14 C13 121.9(4) . . ?
N3 C14 C15 115.6(4) . . ?
C13 C14 C15 122.5(4) . . ?
N4 C15 C14 109.4(4) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 110.8(3) . . ?
N4 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 C16 121.9(4) . . ?
C22 C17 C16 118.9(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C40 122.0(4) . . ?
C18 C19 C40 119.8(4) . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 C23 122.3(4) . . ?
C22 C21 C23 118.8(4) . . ?
O3 C22 C17 119.9(4) . . ?
O3 C22 C21 120.1(4) . . ?
C17 C22 C21 120.0(4) . . ?
N5 C23 C21 111.5(3) . . ?
N5 C23 H23A 109.3 . . ?
C21 C23 H23A 109.3 . . ?
N5 C23 H23B 109.3 . . ?
C21 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N5 C24 C25 109.3(4) . . ?
N5 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N5 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N6 C25 C26 122.1(5) . . ?
N6 C25 C24 115.0(4) . . ?
C26 C25 C24 122.9(4) . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N6 C29 C28 122.2(4) . . ?
N6 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
N5 C30 C31 112.2(3) . . ?
N5 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N5 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N7 C31 C32 122.7(4) . . ?
N7 C31 C30 114.8(4) . . ?
C32 C31 C30 122.5(4) . . ?
C31 C32 C33 118.3(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N7 C35 C34 123.1(4) . . ?
N7 C35 N8 118.5(4) . . ?
C34 C35 N8 118.4(4) . . ?
C37 C36 C3 112.4(4) . . ?
C37 C36 C38 110.0(4) . . ?
C3 C36 C38 108.1(4) . . ?
C37 C36 C39 110.8(4) . . ?
C3 C36 C39 106.7(4) . . ?
C38 C36 C39 108.7(4) . . ?
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 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C40 H40A 109.5 . . ?
C19 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C19 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 N8 123.9(4) . . ?
O5 C41 C42 119.5(4) . . ?
N8 C41 C42 116.6(4) . . ?
C44 C42 C45 111.4(4) . . ?
C44 C42 C41 112.1(4) . . ?
C45 C42 C41 107.8(4) . . ?
C44 C42 C43 110.9(4) . . ?
C45 C42 C43 107.5(4) . . ?
C41 C42 C43 106.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F2 C46 F3 107.2(4) . . ?
F2 C46 F1 107.7(4) . . ?
F3 C46 F1 106.9(4) . . ?
F2 C46 S1 111.6(3) . . ?
F3 C46 S1 111.8(3) . . ?
F1 C46 S1 111.5(3) . . ?
F4 C47 F6 107.1(4) . . ?
F4 C47 F5 107.1(3) . . ?
F6 C47 F5 107.2(4) . . ?
F4 C47 S2 111.5(3) . . ?
F6 C47 S2 112.5(3) . . ?
F5 C47 S2 111.2(3) . . ?
Cl1 C48 Cl2 111.0(5) . . ?
Cl1 C48 H48A 109.4 . . ?
Cl2 C48 H48A 109.4 . . ?
Cl1 C48 H48B 109.4 . . ?
Cl2 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
Cl4 C49 Cl3 112.9(3) . . ?
Cl4 C49 H49A 109.0 . . ?
Cl3 C49 H49A 109.0 . . ?
Cl4 C49 H49B 109.0 . . ?
Cl3 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O8 S1 O6 115.2(2) . . ?
O8 S1 O7 114.7(2) . . ?
O6 S1 O7 114.6(3) . . ?
O8 S1 C46 103.8(2) . . ?
O6 S1 C46 103.8(2) . . ?
O7 S1 C46 102.5(2) . . ?
O10 S2 O11 115.9(2) . . ?
O10 S2 O9 113.7(2) . . ?
O11 S2 O9 114.9(2) . . ?
O10 S2 C47 102.4(2) . . ?
O11 S2 C47 104.0(2) . . ?
O9 S2 C47 103.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 2.042(3) . ?
Fe1 O1 2.094(3) . ?
Fe1 O4 2.148(3) . ?
Fe1 N3 2.170(4) . ?
Fe1 N2 2.186(3) . ?
Fe1 N4 2.257(3) . ?
Fe2 O3 2.073(3) . ?
Fe2 O5 2.088(3) . ?
Fe2 O2 2.100(3) . ?
Fe2 N7 2.184(4) . ?
Fe2 N6 2.185(4) . ?
Fe2 N5 2.228(3) . ?
O1 C1 1.284(5) . ?
O2 C1 1.299(6) . ?
O3 C22 1.357(5) . ?
O4 C3 1.245(5) . ?
O5 C41 1.224(5) . ?
O6 S1 1.434(4) . ?
O7 S1 1.448(3) . ?
O8 S1 1.433(3) . ?
O9 S2 1.439(4) . ?
O10 S2 1.434(4) . ?
O11 S2 1.435(3) . ?
N1 C3 1.344(5) . ?
N1 C4 1.406(5) . ?
N1 H1N 0.79(4) . ?
N2 C4 1.332(5) . ?
N2 C8 1.357(5) . ?
N3 C10 1.332(6) . ?
N3 C14 1.354(6) . ?
N4 C9 1.476(6) . ?
N4 C15 1.480(5) . ?
N4 C16 1.491(6) . ?
N5 C30 1.471(6) . ?
N5 C24 1.485(5) . ?
N5 C23 1.488(6) . ?
N6 C29 1.339(6) . ?
N6 C25 1.354(6) . ?
N7 C35 1.345(5) . ?
N7 C31 1.349(5) . ?
N8 C41 1.355(6) . ?
N8 C35 1.411(5) . ?
N8 H8N 0.79(4) . ?
C1 C2 1.449(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C36 1.523(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.492(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.386(6) . ?
C17 C22 1.401(6) . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(6) . ?
C19 C40 1.512(6) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(6) . ?
C21 C23 1.500(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.377(6) . ?
C26 C27 1.391(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.499(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.381(6) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C36 C37 1.508(7) . ?
C36 C38 1.539(7) . ?
C36 C39 1.542(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.538(6) . ?
C42 C44 1.506(7) . ?
C42 C45 1.538(6) . ?
C42 C43 1.539(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 F2 1.324(6) . ?
C46 F3 1.331(5) . ?
C46 F1 1.340(6) . ?
C46 S1 1.822(5) . ?
C47 F4 1.335(5) . ?
C47 F6 1.337(5) . ?
C47 F5 1.347(5) . ?
C47 S2 1.805(5) . ?
C48 Cl1 1.763(10) . ?
C48 Cl2 1.799(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl4 1.743(6) . ?
C49 Cl3 1.763(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O10 0.79(4) 2.13(4) 2.884(5) 159(5) . yes
N8 H8N O7 0.79(4) 2.16(4) 2.921(5) 163(5) 1_565 yes
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
Fe1 O1 C1 O2 36.9(7) . . . . ?
Fe1 O1 C1 C2 -132.9(5) . . . . ?
Fe2 O2 C1 O1 40.4(7) . . . . ?
Fe2 O2 C1 C2 -149.7(4) . . . . ?
Fe1 O4 C3 N1 -31.2(6) . . . . ?
Fe1 O4 C3 C36 147.1(3) . . . . ?
C4 N1 C3 O4 -12.2(7) . . . . ?
C4 N1 C3 C36 169.6(4) . . . . ?
C8 N2 C4 C5 0.8(6) . . . . ?
Fe1 N2 C4 C5 -161.9(3) . . . . ?
C8 N2 C4 N1 -178.1(4) . . . . ?
Fe1 N2 C4 N1 19.2(6) . . . . ?
C3 N1 C4 N2 17.7(7) . . . . ?
C3 N1 C4 C5 -161.2(4) . . . . ?
N2 C4 C5 C6 -1.4(7) . . . . ?
N1 C4 C5 C6 177.4(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C4 N2 C8 C7 1.2(6) . . . . ?
Fe1 N2 C8 C7 165.5(4) . . . . ?
C4 N2 C8 C9 179.1(4) . . . . ?
Fe1 N2 C8 C9 -16.6(5) . . . . ?
C6 C7 C8 N2 -2.6(7) . . . . ?
C6 C7 C8 C9 179.7(4) . . . . ?
C15 N4 C9 C8 -150.2(4) . . . . ?
C16 N4 C9 C8 87.2(4) . . . . ?
Fe1 N4 C9 C8 -35.5(4) . . . . ?
N2 C8 C9 N4 36.2(5) . . . . ?
C7 C8 C9 N4 -146.0(4) . . . . ?
C14 N3 C10 C11 1.1(6) . . . . ?
Fe1 N3 C10 C11 178.3(3) . . . . ?
N3 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C10 N3 C14 C13 -1.2(6) . . . . ?
Fe1 N3 C14 C13 -178.7(3) . . . . ?
C10 N3 C14 C15 179.0(4) . . . . ?
Fe1 N3 C14 C15 1.5(5) . . . . ?
C12 C13 C14 N3 0.3(7) . . . . ?
C12 C13 C14 C15 -179.9(4) . . . . ?
C9 N4 C15 C14 70.4(4) . . . . ?
C16 N4 C15 C14 -166.7(3) . . . . ?
Fe1 N4 C15 C14 -45.4(4) . . . . ?
N3 C14 C15 N4 31.0(5) . . . . ?
C13 C14 C15 N4 -148.8(4) . . . . ?
C9 N4 C16 C17 -61.8(4) . . . . ?
C15 N4 C16 C17 175.6(3) . . . . ?
Fe1 N4 C16 C17 58.2(4) . . . . ?
N4 C16 C17 C18 114.3(4) . . . . ?
N4 C16 C17 C22 -64.7(5) . . . . ?
C22 C17 C18 C19 1.7(7) . . . . ?
C16 C17 C18 C19 -177.2(4) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C17 C18 C19 C40 177.7(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C40 C19 C20 C21 -179.6(4) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C19 C20 C21 C23 -176.0(4) . . . . ?
Fe1 O3 C22 C17 59.4(5) . . . . ?
Fe2 O3 C22 C17 -121.8(4) . . . . ?
Fe1 O3 C22 C21 -120.0(4) . . . . ?
Fe2 O3 C22 C21 58.9(5) . . . . ?
C18 C17 C22 O3 -178.8(4) . . . . ?
C16 C17 C22 O3 0.1(6) . . . . ?
C18 C17 C22 C21 0.5(6) . . . . ?
C16 C17 C22 C21 179.5(4) . . . . ?
C20 C21 C22 O3 177.0(4) . . . . ?
C23 C21 C22 O3 -4.9(6) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
C23 C21 C22 C17 175.7(4) . . . . ?
C30 N5 C23 C21 -58.5(4) . . . . ?
C24 N5 C23 C21 179.2(4) . . . . ?
Fe2 N5 C23 C21 62.1(4) . . . . ?
C20 C21 C23 N5 116.1(4) . . . . ?
C22 C21 C23 N5 -61.9(5) . . . . ?
C30 N5 C24 C25 68.8(5) . . . . ?
C23 N5 C24 C25 -168.5(4) . . . . ?
Fe2 N5 C24 C25 -47.5(4) . . . . ?
C29 N6 C25 C26 -2.4(7) . . . . ?
Fe2 N6 C25 C26 174.1(4) . . . . ?
C29 N6 C25 C24 178.6(4) . . . . ?
Fe2 N6 C25 C24 -4.9(5) . . . . ?
N5 C24 C25 N6 36.4(6) . . . . ?
N5 C24 C25 C26 -142.6(5) . . . . ?
N6 C25 C26 C27 2.0(8) . . . . ?
C24 C25 C26 C27 -179.1(5) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C27 C28 C29 -1.8(9) . . . . ?
C25 N6 C29 C28 0.7(7) . . . . ?
Fe2 N6 C29 C28 -175.4(4) . . . . ?
C27 C28 C29 N6 1.4(8) . . . . ?
C24 N5 C30 C31 -149.2(3) . . . . ?
C23 N5 C30 C31 87.9(4) . . . . ?
Fe2 N5 C30 C31 -34.8(4) . . . . ?
C35 N7 C31 C32 0.0(6) . . . . ?
Fe2 N7 C31 C32 158.1(4) . . . . ?
C35 N7 C31 C30 178.4(4) . . . . ?
Fe2 N7 C31 C30 -23.5(4) . . . . ?
N5 C30 C31 N7 40.1(5) . . . . ?
N5 C30 C31 C32 -141.4(4) . . . . ?
N7 C31 C32 C33 -1.3(7) . . . . ?
C30 C31 C32 C33 -179.6(4) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C31 N7 C35 C34 1.1(6) . . . . ?
Fe2 N7 C35 C34 -154.9(3) . . . . ?
C31 N7 C35 N8 -179.2(4) . . . . ?
Fe2 N7 C35 N8 24.8(5) . . . . ?
C33 C34 C35 N7 -0.6(7) . . . . ?
C33 C34 C35 N8 179.6(4) . . . . ?
C41 N8 C35 N7 7.7(7) . . . . ?
C41 N8 C35 C34 -172.6(4) . . . . ?
O4 C3 C36 C37 140.5(4) . . . . ?
N1 C3 C36 C37 -41.2(6) . . . . ?
O4 C3 C36 C38 18.9(6) . . . . ?
N1 C3 C36 C38 -162.8(4) . . . . ?
O4 C3 C36 C39 -97.9(5) . . . . ?
N1 C3 C36 C39 80.4(5) . . . . ?
Fe2 O5 C41 N8 -28.4(6) . . . . ?
Fe2 O5 C41 C42 150.1(3) . . . . ?
C35 N8 C41 O5 -7.5(7) . . . . ?
C35 N8 C41 C42 174.0(4) . . . . ?
O5 C41 C42 C44 134.5(4) . . . . ?
N8 C41 C42 C44 -46.9(5) . . . . ?
O5 C41 C42 C45 11.5(6) . . . . ?
N8 C41 C42 C45 -169.9(4) . . . . ?
O5 C41 C42 C43 -103.8(5) . . . . ?
N8 C41 C42 C43 74.8(5) . . . . ?
F2 C46 S1 O8 -55.1(4) . . . . ?
F3 C46 S1 O8 64.9(4) . . . . ?
F1 C46 S1 O8 -175.5(3) . . . . ?
F2 C46 S1 O6 -175.8(3) . . . . ?
F3 C46 S1 O6 -55.9(4) . . . . ?
F1 C46 S1 O6 63.7(4) . . . . ?
F2 C46 S1 O7 64.6(4) . . . . ?
F3 C46 S1 O7 -175.4(4) . . . . ?
F1 C46 S1 O7 -55.8(4) . . . . ?
F4 C47 S2 O10 -177.5(3) . . . . ?
F6 C47 S2 O10 -57.2(4) . . . . ?
F5 C47 S2 O10 63.1(3) . . . . ?
F4 C47 S2 O11 61.5(3) . . . . ?
F6 C47 S2 O11 -178.2(3) . . . . ?
F5 C47 S2 O11 -58.0(3) . . . . ?
F4 C47 S2 O9 -59.0(4) . . . . ?
F6 C47 S2 O9 61.3(4) . . . . ?
F5 C47 S2 O9 -178.5(3) . . . . ?
