#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:10:54 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558032.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_1558032
loop_
_publ_author_name
'Amanullah, Sk'
'Dey, Abhishek'
_publ_section_title
;
 The role of porphyrin peripheral substituents in determining the
 reactivities of ferrous nitrosyl species.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              5909
_journal_page_last               5921
_journal_paper_doi               10.1039/d0sc01625j
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C152 H112 Fe4 N16 O18'
_chemical_formula_sum            'C152 H112 Fe4 N16 O18'
_chemical_formula_weight         2673.97
_chemical_name_common            'Iron Diesterporphyrin'
_chemical_name_systematic        FeDEsP
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc207mlh
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-07 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.540(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7335(16)
_cell_length_b                   15.6057(16)
_cell_length_c                   26.314(3)
_cell_measurement_reflns_used    84110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.411
_cell_measurement_theta_min      1.316
_cell_volume                     6351.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3162
_diffrn_reflns_av_unetI/netI     0.1987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         1.316
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2768
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13005
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.2678
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0875P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4236
_reflns_number_total             13005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01625j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 1558032--1558034.cif.

 Adding full bibliography for 1558032--1558034.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558032
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.86114(6) 0.02223(6) 0.01431(4) 0.0499(3) Uani 1 1 d . . . A 1
Fe2 Fe 0.63778(6) 0.04670(6) 0.00441(4) 0.0524(3) Uani 1 1 d . . . A 1
C1 C 0.8805(5) -0.0522(6) -0.0923(4) 0.067(2) Uani 1 1 d . . . A 1
C2 C 0.8815(6) -0.0252(7) -0.1429(4) 0.084(3) Uani 1 1 d . . . A 1
H2 H 0.8800 -0.0609 -0.1714 0.101 Uiso 1 1 calc R U . A 1
C3 C 0.8850(5) 0.0606(7) -0.1435(3) 0.077(3) Uani 1 1 d . . . A 1
H3 H 0.8848 0.0953 -0.1722 0.092 Uiso 1 1 calc R U . A 1
C4 C 0.8892(4) 0.0880(6) -0.0915(3) 0.059(2) Uani 1 1 d . . . A 1
C5 C 0.8911(4) 0.1731(5) -0.0746(3) 0.057(2) Uani 1 1 d . . . A 1
C6 C 0.9020(5) 0.1987(5) -0.0239(3) 0.057(2) Uani 1 1 d . . . A 1
C7 C 0.9074(6) 0.2852(5) -0.0061(4) 0.080(3) Uani 1 1 d . . . A 1
H7 H 0.9060 0.3337 -0.0268 0.096 Uiso 1 1 calc R U . A 1
C8 C 0.9147(6) 0.2850(5) 0.0446(4) 0.085(3) Uani 1 1 d . . . A 1
H8 H 0.9191 0.3332 0.0657 0.102 Uiso 1 1 calc R U . A 1
C9 C 0.9148(5) 0.1988(5) 0.0616(3) 0.056(2) Uani 1 1 d . . . A 1
C10 C 0.9164(5) 0.1721(6) 0.1121(3) 0.064(2) Uani 1 1 d . . . A 1
C11 C 0.9062(5) 0.0874(6) 0.1272(3) 0.062(2) Uani 1 1 d . . . A 1
C12 C 0.9041(6) 0.0561(7) 0.1777(3) 0.084(3) Uani 1 1 d . . . A 1
H12 H 0.9123 0.0889 0.2077 0.101 Uiso 1 1 calc R U . A 1
C13 C 0.8885(6) -0.0275(7) 0.1750(4) 0.090(3) Uani 1 1 d . . . A 1
H13 H 0.8837 -0.0632 0.2026 0.108 Uiso 1 1 calc R U . A 1
C14 C 0.8805(5) -0.0527(7) 0.1225(4) 0.071(2) Uani 1 1 d . . . A 1
C15 C 0.8639(5) -0.1356(6) 0.1040(4) 0.077(3) Uani 1 1 d . . . A 1
H15 H 0.8545 -0.1764 0.1282 0.092 Uiso 1 1 calc R U . A 1
C16 C 0.8598(5) -0.1641(6) 0.0546(4) 0.071(3) Uani 1 1 d . . . A 1
C17 C 0.8462(5) -0.2489(5) 0.0360(5) 0.084(3) Uani 1 1 d . . . A 1
C18 C 0.8486(6) -0.2499(6) -0.0148(5) 0.086(3) Uani 1 1 d . . . A 1
C19 C 0.8641(5) -0.1625(5) -0.0281(5) 0.071(3) Uani 1 1 d . . . A 1
C20 C 0.8698(5) -0.1348(6) -0.0770(4) 0.075(3) Uani 1 1 d . . . A 1
H20 H 0.8660 -0.1767 -0.1024 0.091 Uiso 1 1 calc R U . A 1
C21 C 0.8773(6) 0.2413(6) -0.1159(3) 0.074(2) Uani 1 1 d . . . A 1
C22 C 0.9418(6) 0.2774(7) -0.1345(4) 0.106(4) Uani 1 1 d . . . A 1
H22 H 0.9984 0.2599 -0.1223 0.128 Uiso 1 1 calc R U . A 1
C23 C 0.9252(8) 0.3424(8) -0.1727(4) 0.143(5) Uani 1 1 d . . . A 1
H23 H 0.9710 0.3663 -0.1857 0.172 Uiso 1 1 calc R U . A 1
C24 C 0.8453(8) 0.3698(8) -0.1903(4) 0.130(4) Uani 1 1 d . . . A 1
H24 H 0.8344 0.4137 -0.2145 0.156 Uiso 1 1 calc R U . A 1
C25 C 0.7810(8) 0.3315(9) -0.1717(5) 0.164(6) Uani 1 1 d . . . A 1
H25 H 0.7243 0.3481 -0.1844 0.197 Uiso 1 1 calc R U . A 1
C26 C 0.7962(7) 0.2688(8) -0.1348(5) 0.143(5) Uani 1 1 d . . . A 1
H26 H 0.7498 0.2447 -0.1224 0.172 Uiso 1 1 calc R U . A 1
C27 C 0.9238(7) 0.2407(6) 0.1526(3) 0.083(3) Uani 1 1 d . . . A 1
C28 C 0.9985(8) 0.2883(9) 0.1645(5) 0.152(5) Uani 1 1 d . . . A 1
H28 H 1.0459 0.2745 0.1495 0.182 Uiso 1 1 calc R U . A 1
C29 C 1.0038(10) 0.3581(10) 0.1995(5) 0.183(7) Uani 1 1 d . . . A 1
H29 H 1.0524 0.3931 0.2053 0.220 Uiso 1 1 calc R U . A 1
C30 C 0.9377(11) 0.3727(9) 0.2239(5) 0.164(6) Uani 1 1 d . . . A 1
H30 H 0.9432 0.4138 0.2499 0.197 Uiso 1 1 calc R U . A 1
C31 C 0.8645(9) 0.3294(9) 0.2114(5) 0.153(5) Uani 1 1 d . . . A 1
H31 H 0.8172 0.3438 0.2263 0.183 Uiso 1 1 calc R U . A 1
C32 C 0.8584(7) 0.2625(8) 0.1761(5) 0.128(4) Uani 1 1 d . . . A 1
H32 H 0.8070 0.2318 0.1685 0.154 Uiso 1 1 calc R U . A 1
C33 C 0.6454(5) 0.0149(5) 0.1216(3) 0.062(2) Uani 1 1 d . . . A 1
C34 C 0.6585(5) -0.0523(5) 0.1589(3) 0.061(2) Uani 1 1 d . . . A 1
C35 C 0.6558(4) -0.1272(5) 0.1326(3) 0.060(2) Uani 1 1 d . . . A 1
C36 C 0.6374(4) -0.1063(5) 0.0788(3) 0.060(2) Uani 1 1 d . . . A 1
C37 C 0.6305(5) -0.1651(5) 0.0379(4) 0.065(2) Uani 1 1 d . . . A 1
H37 H 0.6373 -0.2227 0.0467 0.078 Uiso 1 1 calc R U . A 1
C38 C 0.6145(5) -0.1457(5) -0.0138(4) 0.063(2) Uani 1 1 d . . . A 1
C39 C 0.6171(5) -0.2067(6) -0.0539(4) 0.079(3) Uani 1 1 d . . . A 1
H39 H 0.6238 -0.2656 -0.0495 0.095 Uiso 1 1 calc R U . A 1
C40 C 0.6082(6) -0.1644(6) -0.0992(4) 0.082(3) Uani 1 1 d . . . A 1
H40 H 0.6090 -0.1882 -0.1316 0.099 Uiso 1 1 calc R U . A 1
C41 C 0.5971(5) -0.0751(5) -0.0877(4) 0.065(2) Uani 1 1 d . . . A 1
C42 C 0.5870(5) -0.0091(5) -0.1243(3) 0.061(2) Uani 1 1 d . . . A 1
C43 C 0.5780(5) 0.0787(5) -0.1124(3) 0.063(2) Uani 1 1 d . . . A 1
C44 C 0.5602(5) 0.1451(6) -0.1494(3) 0.070(2) Uani 1 1 d . . . A 1
H44 H 0.5500 0.1385 -0.1852 0.084 Uiso 1 1 calc R U . A 1
C45 C 0.5606(5) 0.2193(5) -0.1235(3) 0.067(2) Uani 1 1 d . . . A 1
H45 H 0.5501 0.2735 -0.1380 0.081 Uiso 1 1 calc R U . A 1
C46 C 0.5803(5) 0.1996(5) -0.0693(3) 0.059(2) Uani 1 1 d . . . A 1
C47 C 0.5895(4) 0.2592(4) -0.0290(3) 0.056(2) Uani 1 1 d . . . A 1
C48 C 0.6070(4) 0.2383(5) 0.0229(3) 0.055(2) Uani 1 1 d . . . A 1
C49 C 0.6144(5) 0.2990(5) 0.0647(4) 0.072(2) Uani 1 1 d . . . A 1
H49 H 0.6100 0.3583 0.0611 0.086 Uiso 1 1 calc R U . A 1
C50 C 0.6283(5) 0.2569(5) 0.1086(4) 0.076(3) Uani 1 1 d . . . A 1
H50 H 0.6344 0.2802 0.1416 0.091 Uiso 1 1 calc R U . A 1
C51 C 0.6322(5) 0.1688(5) 0.0960(3) 0.063(2) Uani 1 1 d . . . A 1
C52 C 0.6457(5) 0.1032(5) 0.1312(3) 0.065(2) Uani 1 1 d . . . A 1
H52 H 0.6564 0.1193 0.1659 0.077 Uiso 1 1 calc R U . A 1
C53 C 0.5851(6) -0.0309(6) -0.1793(4) 0.075(2) Uani 1 1 d . . . A 1
C54 C 0.6464(7) 0.0062(6) -0.2044(4) 0.098(3) Uani 1 1 d . . . A 1
H54 H 0.6879 0.0427 -0.1862 0.118 Uiso 1 1 calc R U . A 1
C55 C 0.6464(9) -0.0106(8) -0.2559(6) 0.126(4) Uani 1 1 d . . . A 1
H55 H 0.6886 0.0137 -0.2719 0.151 Uiso 1 1 calc R U . A 1
C56 C 0.5848(12) -0.0625(10) -0.2836(5) 0.145(6) Uani 1 1 d . . . A 1
H56 H 0.5844 -0.0724 -0.3185 0.173 Uiso 1 1 calc R U . A 1
C57 C 0.5230(8) -0.1005(8) -0.2595(5) 0.117(4) Uani 1 1 d . . . A 1
H57 H 0.4817 -0.1370 -0.2778 0.141 Uiso 1 1 calc R U . A 1
C58 C 0.5234(6) -0.0834(6) -0.2076(4) 0.095(3) Uani 1 1 d . . . A 1
H58 H 0.4811 -0.1078 -0.1917 0.113 Uiso 1 1 calc R U . A 1
C59 C 0.5827(4) 0.3512(3) -0.0446(2) 0.069(2) Uani 1 1 d G U . A 1
C60 C 0.6573(4) 0.3965(5) -0.0485(3) 0.179(5) Uani 1 1 d G U . A 1
H60 H 0.7108 0.3694 -0.0416 0.215 Uiso 1 1 calc R U . A 1
C61 C 0.6519(5) 0.4825(5) -0.0626(4) 0.194(7) Uani 1 1 d G U . A 1
H61 H 0.7018 0.5128 -0.0652 0.233 Uiso 1 1 calc R U . A 1
C62 C 0.5720(6) 0.5230(3) -0.0729(3) 0.118(4) Uani 1 1 d G . . A 1
H62 H 0.5684 0.5805 -0.0824 0.142 Uiso 1 1 calc R U . A 1
C63 C 0.4974(5) 0.4777(4) -0.0690(3) 0.147(5) Uani 1 1 d G . . A 1
H63 H 0.4439 0.5049 -0.0759 0.176 Uiso 1 1 calc R U . A 1
C64 C 0.5028(4) 0.3918(4) -0.0548(3) 0.131(4) Uani 1 1 d G . . A 1
H64 H 0.4528 0.3615 -0.0522 0.157 Uiso 1 1 calc R U . A 1
C65 C 0.8401(8) -0.3212(8) -0.0509(6) 0.116(5) Uani 1 1 d . . . A 1
C66 C 0.8781(12) -0.4613(10) -0.0689(9) 0.247(10) Uani 1 1 d . U . A 1
H66A H 0.8450 -0.5070 -0.0569 0.296 Uiso 1 1 calc R U . A 1
H66B H 0.8480 -0.4427 -0.1026 0.296 Uiso 1 1 calc R U . A 1
C67 C 0.8260(9) -0.3191(9) 0.0701(7) 0.124(5) Uani 1 1 d . . . A 1
C68 C 0.7382(11) -0.4447(9) 0.0745(8) 0.221(9) Uani 1 1 d . . . A 1
H68A H 0.7285 -0.4227 0.1075 0.265 Uiso 1 1 calc R U . A 1
H68B H 0.6846 -0.4692 0.0561 0.265 Uiso 1 1 calc R U . A 1
C69 C 0.8029(13) -0.5045(12) 0.0815(9) 0.307(13) Uani 1 1 d . . . A 1
H69A H 0.7871 -0.5515 0.1014 0.460 Uiso 1 1 calc R U . A 1
H69B H 0.8117 -0.5250 0.0485 0.460 Uiso 1 1 calc R U . A 1
H69C H 0.8553 -0.4789 0.0995 0.460 Uiso 1 1 calc R U . A 1
C70 C 0.6764(6) -0.2137(6) 0.1540(4) 0.075(3) Uani 1 1 d . . . A 1
C71 C 0.7654(8) -0.2902(7) 0.2208(5) 0.133(5) Uani 1 1 d . . . A 1
H71A H 0.7277 -0.3040 0.2450 0.160 Uiso 1 1 calc R U . A 1
H71B H 0.7607 -0.3358 0.1954 0.160 Uiso 1 1 calc R U . A 1
C72 C 0.6676(6) -0.0379(6) 0.2143(4) 0.080(3) Uani 1 1 d . . . A 1
C73 C 0.6303(8) -0.0919(8) 0.2921(4) 0.137(4) Uani 1 1 d . U . A 1
H73A H 0.6165 -0.0346 0.3023 0.164 Uiso 1 1 calc R U . A 1
H73B H 0.6884 -0.1062 0.3095 0.164 Uiso 1 1 calc R U . A 1
C74 C 0.5661(14) -0.1558(10) 0.3058(6) 0.280(12) Uani 1 1 d . U . A 1
H74A H 0.5678 -0.1550 0.3424 0.420 Uiso 1 1 calc R U . A 1
H74B H 0.5090 -0.1409 0.2882 0.420 Uiso 1 1 calc R U . A 1
H74C H 0.5805 -0.2121 0.2954 0.420 Uiso 1 1 calc R U . A 1
N1 N 0.8879(3) 0.0184(4) -0.0600(2) 0.0554(16) Uani 1 1 d . . . A 1
N2 N 0.9077(3) 0.1462(4) 0.0187(2) 0.0498(15) Uani 1 1 d . . . A 1
N3 N 0.8931(3) 0.0190(4) 0.0934(2) 0.0588(17) Uani 1 1 d . . . A 1
N4 N 0.8694(4) -0.1117(4) 0.0145(3) 0.0589(17) Uani 1 1 d . . . A 1
N5 N 0.6312(3) -0.0197(4) 0.0723(2) 0.0576(16) Uani 1 1 d . . . A 1
N6 N 0.6017(4) -0.0649(4) -0.0352(2) 0.0594(17) Uani 1 1 d . . . A 1
N7 N 0.5898(3) 0.1117(4) -0.0634(2) 0.0548(16) Uani 1 1 d . . . A 1
N8 N 0.6163(4) 0.1582(4) 0.0432(3) 0.0549(16) Uani 1 1 d . . . A 1
O1 O 0.8001(8) -0.3228(6) -0.0930(5) 0.190(5) Uani 1 1 d . . . A 1
O2 O 0.8875(5) -0.3885(5) -0.0319(4) 0.158(4) Uani 1 1 d . . . A 1
O3 O 0.7698(6) -0.3748(5) 0.0432(4) 0.151(3) Uani 1 1 d . . . A 1
O4 O 0.8513(6) -0.3285(6) 0.1149(4) 0.144(4) Uani 1 1 d . . . A 1
O5 O 0.6458(4) -0.2795(4) 0.1357(3) 0.097(2) Uani 1 1 d . . . A 1
O6 O 0.7386(4) -0.2098(4) 0.1953(2) 0.098(2) Uani 1 1 d . . . A 1
O7 O 0.7074(5) 0.0181(5) 0.2388(2) 0.122(3) Uani 1 1 d . . . A 1
O8 O 0.6239(4) -0.0968(4) 0.2368(2) 0.0932(19) Uani 1 1 d . . . A 1
O9 O 0.7498(3) 0.0443(3) 0.00432(17) 0.0570(13) Uani 1 1 d . . . A 1
C75 C 0.846(3) -0.285(2) 0.2457(15) 0.30(3) Uani 0.5 1 d . . P A 1
H75A H 0.8631 -0.3383 0.2625 0.449 Uiso 0.5 1 calc R U P A 1
H75B H 0.8833 -0.2718 0.2216 0.449 Uiso 0.5 1 calc R U P A 1
H75C H 0.8504 -0.2401 0.2712 0.449 Uiso 0.5 1 calc R U P A 1
C76 C 0.9539(15) -0.4879(16) -0.0720(12) 0.42(2) Uani 1 1 d . U . A 1
H76A H 0.9689 -0.5320 -0.0879 0.630 Uiso 1 1 d R U . A 1
H76B H 0.9823 -0.4497 -0.0855 0.630 Uiso 1 1 d R U . A 1
H76C H 0.9887 -0.4944 -0.0430 0.630 Uiso 1 1 d R U . A 1
C77 C 0.751(3) -0.273(3) 0.2814(18) 0.257(19) Uiso 0.5 1 d . . 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.8b02063 2018
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
O9 Fe1 N3 102.1(2) . . ?
O9 Fe1 N2 99.1(2) . . ?
N3 Fe1 N2 87.0(2) . . ?
O9 Fe1 N1 103.5(2) . . ?
N3 Fe1 N1 154.3(2) . . ?
N2 Fe1 N1 87.0(2) . . ?
O9 Fe1 N4 104.8(2) . . ?
N3 Fe1 N4 88.3(3) . . ?
N2 Fe1 N4 156.1(2) . . ?
N1 Fe1 N4 87.1(3) . . ?
O9 Fe2 N6 99.5(2) . . ?
O9 Fe2 N7 102.5(2) . . ?
N6 Fe2 N7 87.4(2) . . ?
O9 Fe2 N8 105.8(2) . . ?
N6 Fe2 N8 154.8(2) . . ?
N7 Fe2 N8 87.0(2) . . ?
O9 Fe2 N5 101.3(2) . . ?
N6 Fe2 N5 87.8(3) . . ?
N7 Fe2 N5 156.1(2) . . ?
N8 Fe2 N5 87.5(3) . . ?
C20 C1 N1 124.7(9) . . ?
C20 C1 C2 125.9(9) . . ?
N1 C1 C2 109.4(8) . . ?
C3 C2 C1 108.6(9) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.6(8) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C5 124.2(7) . . ?
N1 C4 C3 109.8(8) . . ?
C5 C4 C3 125.9(9) . . ?
C6 C5 C4 125.3(7) . . ?
C6 C5 C21 118.1(7) . . ?
C4 C5 C21 116.6(7) . . ?
C5 C6 N2 126.5(7) . . ?
C5 C6 C7 125.7(8) . . ?
N2 C6 C7 107.8(7) . . ?
C8 C7 C6 108.6(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 108.5(8) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 126.0(7) . . ?
N2 C9 C8 108.0(7) . . ?
C10 C9 C8 125.8(8) . . ?
C9 C10 C11 124.9(7) . . ?
C9 C10 C27 116.8(8) . . ?
C11 C10 C27 118.2(8) . . ?
N3 C11 C10 124.1(7) . . ?
N3 C11 C12 108.1(8) . . ?
C10 C11 C12 127.8(9) . . ?
C13 C12 C11 108.9(9) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 C14 107.9(9) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 N3 126.4(9) . . ?
C15 C14 C13 125.1(10) . . ?
N3 C14 C13 108.5(9) . . ?
C16 C15 C14 127.5(9) . . ?
C16 C15 H15 116.2 . . ?
C14 C15 H15 116.2 . . ?
N4 C16 C15 123.3(9) . . ?
N4 C16 C17 108.9(9) . . ?
C15 C16 C17 127.8(11) . . ?
C18 C17 C16 109.0(9) . . ?
C18 C17 C67 129.8(11) . . ?
C16 C17 C67 121.1(12) . . ?
C17 C18 C19 105.5(9) . . ?
C17 C18 C65 130.0(11) . . ?
C19 C18 C65 124.5(12) . . ?
N4 C19 C20 125.5(8) . . ?
N4 C19 C18 109.8(9) . . ?
C20 C19 C18 124.7(10) . . ?
C1 C20 C19 127.1(8) . . ?
C1 C20 H20 116.4 . . ?
C19 C20 H20 116.4 . . ?
C22 C21 C26 117.5(9) . . ?
C22 C21 C5 123.1(8) . . ?
C26 C21 C5 119.4(9) . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.1(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.4(11) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 122.1(11) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 121.2(10) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.0(9) . . ?
C32 C27 C10 123.0(9) . . ?
C28 C27 C10 119.9(9) . . ?
C27 C28 C29 120.5(11) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.0(12) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.7(12) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.0(12) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 122.4(11) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N5 C33 C52 123.3(7) . . ?
N5 C33 C34 109.7(7) . . ?
C52 C33 C34 127.0(8) . . ?
C35 C34 C33 107.1(7) . . ?
C35 C34 C72 129.3(8) . . ?
C33 C34 C72 123.6(8) . . ?
C34 C35 C36 107.0(7) . . ?
C34 C35 C70 127.5(8) . . ?
C36 C35 C70 125.3(8) . . ?
N5 C36 C37 123.9(8) . . ?
N5 C36 C35 110.3(7) . . ?
C37 C36 C35 125.7(8) . . ?
C38 C37 C36 126.3(7) . . ?
C38 C37 H37 116.9 . . ?
C36 C37 H37 116.9 . . ?
C37 C38 N6 126.4(7) . . ?
C37 C38 C39 124.2(8) . . ?
N6 C38 C39 109.2(8) . . ?
C40 C39 C38 108.4(8) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
C39 C40 C41 106.5(8) . . ?
C39 C40 H40 126.8 . . ?
C41 C40 H40 126.8 . . ?
N6 C41 C42 125.7(7) . . ?
N6 C41 C40 109.6(8) . . ?
C42 C41 C40 124.7(8) . . ?
C41 C42 C43 124.2(8) . . ?
C41 C42 C53 118.9(7) . . ?
C43 C42 C53 116.9(8) . . ?
N7 C43 C44 110.4(7) . . ?
N7 C43 C42 124.7(7) . . ?
C44 C43 C42 124.8(8) . . ?
C45 C44 C43 107.4(8) . . ?
C45 C44 H44 126.3 . . ?
C43 C44 H44 126.3 . . ?
C44 C45 C46 107.4(7) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
N7 C46 C47 125.4(7) . . ?
N7 C46 C45 108.9(7) . . ?
C47 C46 C45 125.7(7) . . ?
C48 C47 C46 124.6(7) . . ?
C48 C47 C59 119.3(7) . . ?
C46 C47 C59 116.1(7) . . ?
N8 C48 C47 126.5(7) . . ?
N8 C48 C49 108.5(7) . . ?
C47 C48 C49 124.9(7) . . ?
C50 C49 C48 108.6(8) . . ?
C50 C49 H49 125.7 . . ?
C48 C49 H49 125.7 . . ?
C49 C50 C51 106.7(8) . . ?
C49 C50 H50 126.6 . . ?
C51 C50 H50 126.6 . . ?
C52 C51 N8 124.7(7) . . ?
C52 C51 C50 125.1(8) . . ?
N8 C51 C50 110.2(7) . . ?
C51 C52 C33 128.1(8) . . ?
C51 C52 H52 115.9 . . ?
C33 C52 H52 115.9 . . ?
C58 C53 C54 118.1(9) . . ?
C58 C53 C42 123.4(10) . . ?
C54 C53 C42 118.4(9) . . ?
C55 C54 C53 120.8(11) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 120.6(14) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.8(13) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 119.3(12) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 121.4(11) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C47 119.4(5) . . ?
C64 C59 C47 120.6(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
O1 C65 O2 120.3(13) . . ?
O1 C65 C18 127.2(14) . . ?
O2 C65 C18 112.4(13) . . ?
C76 C66 O2 107.9(19) . . ?
C76 C66 H66A 110.1 . . ?
O2 C66 H66A 110.1 . . ?
C76 C66 H66B 110.1 . . ?
O2 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
O4 C67 O3 121.0(13) . . ?
O4 C67 C17 128.5(15) . . ?
O3 C67 C17 110.5(13) . . ?
C69 C68 O3 104.8(14) . . ?
C69 C68 H68A 110.8 . . ?
O3 C68 H68A 110.8 . . ?
C69 C68 H68B 110.8 . . ?
O3 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O5 C70 O6 123.5(9) . . ?
O5 C70 C35 125.9(9) . . ?
O6 C70 C35 110.4(8) . . ?
C75 C71 O6 110.2(17) . . ?
C75 C71 H71A 109.6 . . ?
O6 C71 H71A 109.6 . . ?
C75 C71 H71B 109.6 . . ?
O6 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
O7 C72 O8 121.3(9) . . ?
O7 C72 C34 126.9(9) . . ?
O8 C72 C34 111.8(8) . . ?
O8 C73 C74 106.2(10) . . ?
O8 C73 H73A 110.5 . . ?
C74 C73 H73A 110.5 . . ?
O8 C73 H73B 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C4 N1 C1 105.6(7) . . ?
C4 N1 Fe1 125.1(5) . . ?
C1 N1 Fe1 126.4(6) . . ?
C6 N2 C9 107.2(6) . . ?
C6 N2 Fe1 122.8(5) . . ?
C9 N2 Fe1 125.1(5) . . ?
C11 N3 C14 106.7(7) . . ?
C11 N3 Fe1 127.9(5) . . ?
C14 N3 Fe1 123.1(6) . . ?
C19 N4 C16 106.7(8) . . ?
C19 N4 Fe1 125.8(6) . . ?
C16 N4 Fe1 125.7(6) . . ?
C36 N5 C33 105.9(7) . . ?
C36 N5 Fe2 125.9(6) . . ?
C33 N5 Fe2 125.7(5) . . ?
C41 N6 C38 106.3(7) . . ?
C41 N6 Fe2 124.4(5) . . ?
C38 N6 Fe2 124.1(5) . . ?
C43 N7 C46 105.8(6) . . ?
C43 N7 Fe2 126.3(5) . . ?
C46 N7 Fe2 126.6(5) . . ?
C48 N8 C51 105.9(6) . . ?
C48 N8 Fe2 126.3(5) . . ?
C51 N8 Fe2 125.6(5) . . ?
C65 O2 C66 112.1(12) . . ?
C67 O3 C68 115.5(12) . . ?
C70 O6 C71 116.7(8) . . ?
C72 O8 C73 117.5(8) . . ?
Fe1 O9 Fe2 166.7(3) . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 C76 H76A 129.3 . . ?
C66 C76 H76B 111.2 . . ?
H76A C76 H76B 98.3 . . ?
C66 C76 H76C 115.6 . . ?
H76A C76 H76C 98.6 . . ?
H76B C76 H76C 98.7 . . ?
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 O9 1.756(4) . ?
Fe1 N3 2.050(6) . ?
Fe1 N2 2.065(5) . ?
Fe1 N1 2.075(6) . ?
Fe1 N4 2.094(6) . ?
Fe2 O9 1.764(4) . ?
Fe2 N6 2.056(6) . ?
Fe2 N7 2.072(6) . ?
Fe2 N8 2.077(6) . ?
Fe2 N5 2.084(6) . ?
C1 C20 1.371(11) . ?
C1 N1 1.383(9) . ?
C1 C2 1.399(11) . ?
C2 C3 1.340(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(10) . ?
C3 H3 0.9300 . ?
C4 N1 1.369(9) . ?
C4 C5 1.399(10) . ?
C5 C6 1.372(10) . ?
C5 C21 1.508(10) . ?
C6 N2 1.377(8) . ?
C6 C7 1.427(10) . ?
C7 C8 1.320(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(10) . ?
C8 H8 0.9300 . ?
C9 N2 1.384(8) . ?
C9 C10 1.389(10) . ?
C10 C11 1.398(10) . ?
C10 C27 1.499(11) . ?
C11 N3 1.380(9) . ?
C11 C12 1.422(10) . ?
C12 C13 1.327(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.420(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(11) . ?
C14 N3 1.391(10) . ?
C15 C16 1.366(11) . ?
C15 H15 0.9300 . ?
C16 N4 1.365(10) . ?
C16 C17 1.414(11) . ?
C17 C18 1.343(12) . ?
C17 C67 1.488(15) . ?
C18 C19 1.439(12) . ?
C18 C65 1.453(14) . ?
C19 N4 1.363(10) . ?
C19 C20 1.376(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.330(11) . ?
C21 C26 1.353(11) . ?
C22 C23 1.419(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.328(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.337(12) . ?
C27 C28 1.378(12) . ?
C28 C29 1.418(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.338(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.323(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.384(9) . ?
C33 C52 1.401(10) . ?
C33 C34 1.426(10) . ?
C34 C35 1.356(10) . ?
C34 C72 1.454(11) . ?
C35 C36 1.428(10) . ?
C35 C70 1.477(11) . ?
C36 N5 1.363(9) . ?
C36 C37 1.403(10) . ?
C37 C38 1.371(10) . ?
C37 H37 0.9300 . ?
C38 N6 1.381(9) . ?
C38 C39 1.427(10) . ?
C39 C40 1.348(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.444(10) . ?
C40 H40 0.9300 . ?
C41 N6 1.379(9) . ?
C41 C42 1.399(11) . ?
C42 C43 1.419(10) . ?
C42 C53 1.480(11) . ?
C43 N7 1.370(9) . ?
C43 C44 1.414(10) . ?
C44 C45 1.344(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.436(10) . ?
C45 H45 0.9300 . ?
C46 N7 1.385(8) . ?
C46 C47 1.398(10) . ?
C47 C48 1.382(10) . ?
C47 C59 1.492(8) . ?
C48 N8 1.357(8) . ?
C48 C49 1.441(10) . ?
C49 C50 1.314(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.417(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(10) . ?
C51 N8 1.376(9) . ?
C52 H52 0.9300 . ?
C53 C58 1.380(11) . ?
C53 C54 1.392(12) . ?
C54 C55 1.382(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(16) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(13) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 O1 1.171(14) . ?
C65 O2 1.331(14) . ?
C66 C76 1.28(2) . ?
C66 O2 1.485(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 O4 1.183(15) . ?
C67 O3 1.345(15) . ?
C68 C69 1.369(18) . ?
C68 O3 1.506(15) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O5 1.198(9) . ?
C70 O6 1.323(9) . ?
C71 C75 1.32(3) . ?
C71 O6 1.450(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O7 1.194(9) . ?
C72 O8 1.349(10) . ?
C73 O8 1.442(10) . ?
C73 C74 1.508(17) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.8602 . ?
C76 H76B 0.8601 . ?
C76 H76C 0.8603 . ?
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
C20 C1 C2 C3 174.2(8) . . . . ?
N1 C1 C2 C3 -3.0(10) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C3 C4 N1 -0.1(9) . . . . ?
C2 C3 C4 C5 -177.9(8) . . . . ?
N1 C4 C5 C6 8.0(12) . . . . ?
C3 C4 C5 C6 -174.5(7) . . . . ?
N1 C4 C5 C21 -170.1(7) . . . . ?
C3 C4 C5 C21 7.4(11) . . . . ?
C4 C5 C6 N2 -4.2(13) . . . . ?
C21 C5 C6 N2 173.9(7) . . . . ?
C4 C5 C6 C7 177.4(8) . . . . ?
C21 C5 C6 C7 -4.5(12) . . . . ?
C5 C6 C7 C8 177.8(8) . . . . ?
N2 C6 C7 C8 -0.8(10) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 N2 0.4(10) . . . . ?
C7 C8 C9 C10 -176.0(8) . . . . ?
N2 C9 C10 C11 -3.7(13) . . . . ?
C8 C9 C10 C11 172.1(8) . . . . ?
N2 C9 C10 C27 -179.5(7) . . . . ?
C8 C9 C10 C27 -3.7(12) . . . . ?
C9 C10 C11 N3 -0.1(13) . . . . ?
C27 C10 C11 N3 175.7(7) . . . . ?
C9 C10 C11 C12 -177.5(8) . . . . ?
C27 C10 C11 C12 -1.8(13) . . . . ?
N3 C11 C12 C13 -1.3(10) . . . . ?
C10 C11 C12 C13 176.5(8) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -179.9(8) . . . . ?
C12 C13 C14 N3 0.9(10) . . . . ?
N3 C14 C15 C16 2.6(13) . . . . ?
C13 C14 C15 C16 -176.5(8) . . . . ?
C14 C15 C16 N4 -2.1(13) . . . . ?
C14 C15 C16 C17 177.3(8) . . . . ?
N4 C16 C17 C18 0.9(10) . . . . ?
C15 C16 C17 C18 -178.6(8) . . . . ?
N4 C16 C17 C67 -174.7(9) . . . . ?
C15 C16 C17 C67 5.8(14) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C67 C17 C18 C19 175.0(9) . . . . ?
C16 C17 C18 C65 178.6(10) . . . . ?
C67 C17 C18 C65 -6.3(19) . . . . ?
C17 C18 C19 N4 -0.8(10) . . . . ?
C65 C18 C19 N4 -179.5(9) . . . . ?
C17 C18 C19 C20 -178.9(8) . . . . ?
C65 C18 C19 C20 2.4(15) . . . . ?
N1 C1 C20 C19 0.4(14) . . . . ?
C2 C1 C20 C19 -176.4(8) . . . . ?
N4 C19 C20 C1 -1.0(14) . . . . ?
C18 C19 C20 C1 176.8(8) . . . . ?
C6 C5 C21 C22 90.7(11) . . . . ?
C4 C5 C21 C22 -91.1(11) . . . . ?
C6 C5 C21 C26 -88.2(11) . . . . ?
C4 C5 C21 C26 90.1(11) . . . . ?
C26 C21 C22 C23 0.0(17) . . . . ?
C5 C21 C22 C23 -178.9(10) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C22 C21 C26 C25 0.1(19) . . . . ?
C5 C21 C26 C25 179.0(12) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C9 C10 C27 C32 108.7(12) . . . . ?
C11 C10 C27 C32 -67.4(13) . . . . ?
C9 C10 C27 C28 -66.9(12) . . . . ?
C11 C10 C27 C28 116.9(11) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C10 C27 C28 C29 174.6(12) . . . . ?
C27 C28 C29 C30 5(2) . . . . ?
C28 C29 C30 C31 -8(3) . . . . ?
C29 C30 C31 C32 6(3) . . . . ?
C28 C27 C32 C31 -1(2) . . . . ?
C10 C27 C32 C31 -176.3(11) . . . . ?
C30 C31 C32 C27 -2(2) . . . . ?
N5 C33 C34 C35 2.4(9) . . . . ?
C52 C33 C34 C35 -177.9(7) . . . . ?
N5 C33 C34 C72 -174.5(7) . . . . ?
C52 C33 C34 C72 5.2(13) . . . . ?
C33 C34 C35 C36 -2.4(8) . . . . ?
C72 C34 C35 C36 174.3(8) . . . . ?
C33 C34 C35 C70 171.9(7) . . . . ?
C72 C34 C35 C70 -11.4(14) . . . . ?
C34 C35 C36 N5 1.6(8) . . . . ?
C70 C35 C36 N5 -172.8(7) . . . . ?
C34 C35 C36 C37 178.8(7) . . . . ?
C70 C35 C36 C37 4.4(12) . . . . ?
N5 C36 C37 C38 -1.8(12) . . . . ?
C35 C36 C37 C38 -178.7(7) . . . . ?
C36 C37 C38 N6 -0.5(13) . . . . ?
C36 C37 C38 C39 173.0(8) . . . . ?
C37 C38 C39 C40 -173.0(8) . . . . ?
N6 C38 C39 C40 1.4(10) . . . . ?
C38 C39 C40 C41 -1.7(10) . . . . ?
C39 C40 C41 N6 1.5(10) . . . . ?
C39 C40 C41 C42 179.0(8) . . . . ?
N6 C41 C42 C43 -1.5(12) . . . . ?
C40 C41 C42 C43 -178.6(8) . . . . ?
N6 C41 C42 C53 178.7(7) . . . . ?
C40 C41 C42 C53 1.6(12) . . . . ?
C41 C42 C43 N7 9.4(13) . . . . ?
C53 C42 C43 N7 -170.8(7) . . . . ?
C41 C42 C43 C44 -174.2(7) . . . . ?
C53 C42 C43 C44 5.7(12) . . . . ?
N7 C43 C44 C45 -0.2(9) . . . . ?
C42 C43 C44 C45 -177.1(7) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C44 C45 C46 N7 -1.3(9) . . . . ?
C44 C45 C46 C47 178.1(7) . . . . ?
N7 C46 C47 C48 -1.8(12) . . . . ?
C45 C46 C47 C48 178.8(7) . . . . ?
N7 C46 C47 C59 175.7(6) . . . . ?
C45 C46 C47 C59 -3.6(11) . . . . ?
C46 C47 C48 N8 -1.6(12) . . . . ?
C59 C47 C48 N8 -179.1(6) . . . . ?
C46 C47 C48 C49 -178.3(7) . . . . ?
C59 C47 C48 C49 4.2(11) . . . . ?
N8 C48 C49 C50 0.5(9) . . . . ?
C47 C48 C49 C50 177.7(7) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C49 C50 C51 C52 -179.9(8) . . . . ?
C49 C50 C51 N8 -2.8(10) . . . . ?
N8 C51 C52 C33 -0.7(13) . . . . ?
C50 C51 C52 C33 176.0(8) . . . . ?
N5 C33 C52 C51 0.5(13) . . . . ?
C34 C33 C52 C51 -179.1(8) . . . . ?
C41 C42 C53 C58 61.4(11) . . . . ?
C43 C42 C53 C58 -118.4(9) . . . . ?
C41 C42 C53 C54 -121.5(9) . . . . ?
C43 C42 C53 C54 58.7(10) . . . . ?
C58 C53 C54 C55 -1.4(14) . . . . ?
C42 C53 C54 C55 -178.6(8) . . . . ?
C53 C54 C55 C56 1.5(17) . . . . ?
C54 C55 C56 C57 -1.6(19) . . . . ?
C55 C56 C57 C58 1.5(19) . . . . ?
C54 C53 C58 C57 1.4(13) . . . . ?
C42 C53 C58 C57 178.5(8) . . . . ?
C56 C57 C58 C53 -1.5(16) . . . . ?
C48 C47 C59 C60 85.0(8) . . . . ?
C46 C47 C59 C60 -92.7(7) . . . . ?
C48 C47 C59 C64 -94.7(7) . . . . ?
C46 C47 C59 C64 87.6(7) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C47 C59 C60 C61 -179.7(6) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C47 C59 C64 C63 179.7(6) . . . . ?
C17 C18 C65 O1 136.9(17) . . . . ?
C19 C18 C65 O1 -45(2) . . . . ?
C17 C18 C65 O2 -46.1(16) . . . . ?
C19 C18 C65 O2 132.4(11) . . . . ?
C18 C17 C67 O4 151.1(15) . . . . ?
C16 C17 C67 O4 -34(2) . . . . ?
C18 C17 C67 O3 -30.5(16) . . . . ?
C16 C17 C67 O3 144.0(10) . . . . ?
C34 C35 C70 O5 150.7(9) . . . . ?
C36 C35 C70 O5 -36.0(13) . . . . ?
C34 C35 C70 O6 -33.2(12) . . . . ?
C36 C35 C70 O6 140.0(8) . . . . ?
C35 C34 C72 O7 142.7(10) . . . . ?
C33 C34 C72 O7 -41.1(14) . . . . ?
C35 C34 C72 O8 -37.9(12) . . . . ?
C33 C34 C72 O8 138.3(8) . . . . ?
C5 C4 N1 C1 176.2(7) . . . . ?
C3 C4 N1 C1 -1.7(8) . . . . ?
C5 C4 N1 Fe1 14.4(10) . . . . ?
C3 C4 N1 Fe1 -163.4(5) . . . . ?
C20 C1 N1 C4 -174.4(8) . . . . ?
C2 C1 N1 C4 2.9(8) . . . . ?
C20 C1 N1 Fe1 -13.0(11) . . . . ?
C2 C1 N1 Fe1 164.3(5) . . . . ?
C5 C6 N2 C9 -177.6(7) . . . . ?
C7 C6 N2 C9 1.1(8) . . . . ?
C5 C6 N2 Fe1 -21.1(10) . . . . ?
C7 C6 N2 Fe1 157.5(5) . . . . ?
C10 C9 N2 C6 175.5(7) . . . . ?
C8 C9 N2 C6 -0.9(8) . . . . ?
C10 C9 N2 Fe1 19.7(10) . . . . ?
C8 C9 N2 Fe1 -156.7(5) . . . . ?
C10 C11 N3 C14 -176.1(7) . . . . ?
C12 C11 N3 C14 1.8(8) . . . . ?
C10 C11 N3 Fe1 -13.3(11) . . . . ?
C12 C11 N3 Fe1 164.6(5) . . . . ?
C15 C14 N3 C11 179.2(7) . . . . ?
C13 C14 N3 C11 -1.7(8) . . . . ?
C15 C14 N3 Fe1 15.3(10) . . . . ?
C13 C14 N3 Fe1 -165.5(5) . . . . ?
C20 C19 N4 C16 179.4(8) . . . . ?
C18 C19 N4 C16 1.3(9) . . . . ?
C20 C19 N4 Fe1 13.8(11) . . . . ?
C18 C19 N4 Fe1 -164.2(5) . . . . ?
C15 C16 N4 C19 178.2(7) . . . . ?
C17 C16 N4 C19 -1.4(9) . . . . ?
C15 C16 N4 Fe1 -16.3(11) . . . . ?
C17 C16 N4 Fe1 164.2(5) . . . . ?
C37 C36 N5 C33 -177.4(7) . . . . ?
C35 C36 N5 C33 -0.1(8) . . . . ?
C37 C36 N5 Fe2 -14.5(10) . . . . ?
C35 C36 N5 Fe2 162.8(5) . . . . ?
C52 C33 N5 C36 178.9(7) . . . . ?
C34 C33 N5 C36 -1.4(8) . . . . ?
C52 C33 N5 Fe2 16.0(10) . . . . ?
C34 C33 N5 Fe2 -164.4(5) . . . . ?
C42 C41 N6 C38 -178.1(7) . . . . ?
C40 C41 N6 C38 -0.6(8) . . . . ?
C42 C41 N6 Fe2 -22.9(10) . . . . ?
C40 C41 N6 Fe2 154.5(5) . . . . ?
C37 C38 N6 C41 173.8(8) . . . . ?
C39 C38 N6 C41 -0.4(8) . . . . ?
C37 C38 N6 Fe2 18.5(11) . . . . ?
C39 C38 N6 Fe2 -155.7(5) . . . . ?
C44 C43 N7 C46 -0.6(8) . . . . ?
C42 C43 N7 C46 176.2(7) . . . . ?
C44 C43 N7 Fe2 -168.7(5) . . . . ?
C42 C43 N7 Fe2 8.2(11) . . . . ?
C47 C46 N7 C43 -178.2(7) . . . . ?
C45 C46 N7 C43 1.2(8) . . . . ?
C47 C46 N7 Fe2 -10.2(10) . . . . ?
C45 C46 N7 Fe2 169.2(5) . . . . ?
C47 C48 N8 C51 -179.4(7) . . . . ?
C49 C48 N8 C51 -2.2(8) . . . . ?
C47 C48 N8 Fe2 16.7(10) . . . . ?
C49 C48 N8 Fe2 -166.2(5) . . . . ?
C52 C51 N8 C48 -179.8(7) . . . . ?
C50 C51 N8 C48 3.1(8) . . . . ?
C52 C51 N8 Fe2 -15.7(11) . . . . ?
C50 C51 N8 Fe2 167.2(5) . . . . ?
O1 C65 O2 C66 -3(2) . . . . ?
C18 C65 O2 C66 179.7(11) . . . . ?
C76 C66 O2 C65 131(2) . . . . ?
O4 C67 O3 C68 4(2) . . . . ?
C17 C67 O3 C68 -174.8(10) . . . . ?
C69 C68 O3 C67 -80.7(19) . . . . ?
O5 C70 O6 C71 -4.2(14) . . . . ?
C35 C70 O6 C71 179.6(9) . . . . ?
C75 C71 O6 C70 154(3) . . . . ?
O7 C72 O8 C73 -2.9(13) . . . . ?
C34 C72 O8 C73 177.7(8) . . . . ?
C74 C73 O8 C72 172.0(11) . . . . ?
N3 Fe1 O9 Fe2 -49.7(13) . . . . ?
N2 Fe1 O9 Fe2 -138.6(13) . . . . ?
N1 Fe1 O9 Fe2 132.3(13) . . . . ?
N4 Fe1 O9 Fe2 41.7(13) . . . . ?
N6 Fe2 O9 Fe1 -70.7(13) . . . . ?
N7 Fe2 O9 Fe1 -160.1(12) . . . . ?
N8 Fe2 O9 Fe1 109.5(13) . . . . ?
N5 Fe2 O9 Fe1 18.9(13) . . . . ?
