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#$Date: 2024-07-05 19:47:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716126.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_7716126
loop_
_publ_author_name
'Nielsen, Hannah H.'
'Vilariño, Pol'
'Rodríguez, Gemma'
'Trepard, Florian'
'Roubeau, Olivier'
'Aromí, Guillem'
'Aguilà, David'
_publ_section_title
;
 Self-assembly of a supramolecular spin-crossover tetrahedron.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9792
_journal_page_last               9797
_journal_paper_doi               10.1039/d4dt00578c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'8(C39 H30 Fe N12), 3(Cl4 Fe), 13(B F4), 23(C3 H6 O)'
_chemical_formula_sum            'C381 H378 B13 Cl12 F52 Fe11 N96 O23'
_chemical_formula_weight         8838.1
_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-2019/3
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.243(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.41(2)
_cell_length_b                   39.35(2)
_cell_length_c                   33.45(2)
_cell_measurement_reflns_used    5338
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      10.43
_cell_measurement_theta_min      2.23
_cell_volume                     42809(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            386850
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.070
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         1.590
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             18056
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3447
_refine_ls_number_reflns         29962
_refine_ls_number_restraints     5201
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1214
_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)+(0.0817P)²+516.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24928
_reflns_number_total             29962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00578c2.cif
_cod_data_source_block           Fe4Td_200K
_cod_depositor_comments
'Adding full bibliography for 7716118--7716126.cif.'
_cod_original_cell_volume        42818(41)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716126
_shelx_shelxl_version_number     2019/3
_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   0.927
_shelx_estimated_absorpt_t_max   0.962
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
Fe1 Fe 0.90905(3) 0.51907(2) 0.80953(4) 0.0392(2) Uani 1 1 d . . . . .
N1 N 0.9625(2) 0.54029(16) 0.8331(3) 0.0523(17) Uani 1 1 d . . . . .
N2 N 0.91473(18) 0.55383(14) 0.8562(2) 0.0389(13) Uani 1 1 d . . . . .
N3 N 0.89513(18) 0.56314(14) 0.8747(2) 0.0367(13) Uani 1 1 d . . . . .
H3A H 0.870850 0.555370 0.863279 0.044 Uiso 1 1 calc R U . . .
N4 N 0.8460(2) 0.62489(18) 0.9339(3) 0.0530(16) Uani 1 1 d . . . . .
N5 N 0.9057(2) 0.48738(16) 0.7597(3) 0.0530(17) Uani 1 1 d . . . . .
N6 N 0.87988(19) 0.54853(14) 0.7487(2) 0.0404(13) Uani 1 1 d . . . . .
N7 N 0.86527(19) 0.58050(14) 0.7362(2) 0.0371(13) Uani 1 1 d . . . . .
H7A H 0.864159 0.594149 0.756124 0.045 Uiso 1 1 calc R U . . .
N8 N 0.7879(3) 0.66833(19) 0.6460(3) 0.0610(17) Uani 1 1 d . U . . .
N9 N 0.9365(2) 0.48555(17) 0.8682(3) 0.0496(16) Uani 1 1 d . . . . .
N10 N 0.86002(19) 0.49650(15) 0.7936(2) 0.0388(13) Uani 1 1 d . . . . .
N11 N 0.81844(19) 0.49763(15) 0.7554(2) 0.0399(13) Uani 1 1 d . . . . .
H11A H 0.805634 0.513111 0.731215 0.048 Uiso 1 1 calc R U . . .
N12 N 0.6873(2) 0.4921(2) 0.6806(3) 0.0624(19) Uani 1 1 d . . . . .
C1 C 0.9847(3) 0.5315(2) 0.8170(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.974402 0.514192 0.791958 0.072 Uiso 1 1 calc R U . . .
C2 C 1.0222(3) 0.5471(3) 0.8362(6) 0.084(4) Uani 1 1 d . . . . .
H2A H 1.037323 0.540636 0.824708 0.101 Uiso 1 1 calc R U . . .
C3 C 1.0367(4) 0.5728(3) 0.8733(6) 0.085(4) Uani 1 1 d . . . . .
H3B H 1.061824 0.584145 0.886745 0.102 Uiso 1 1 calc R U . . .
C4 C 1.0141(3) 0.5817(3) 0.8907(5) 0.079(3) Uani 1 1 d . . . . .
H4B H 1.023855 0.598404 0.916387 0.095 Uiso 1 1 calc R U . . .
C5 C 0.9770(2) 0.5651(2) 0.8685(3) 0.0502(19) Uani 1 1 d . . . . .
C6 C 0.9504(2) 0.57196(18) 0.8831(3) 0.0467(18) Uani 1 1 d . . . . .
C7 C 0.9542(2) 0.59227(18) 0.9208(3) 0.0433(16) Uani 1 1 d . . . . .
H7B H 0.976239 0.606717 0.945355 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9169(2) 0.58565(17) 0.9128(3) 0.0400(16) Uani 1 1 d . . . . .
C9 C 0.9020(3) 0.60031(18) 0.9393(3) 0.0437(17) Uani 1 1 d . . . . .
C10 C 0.9288(3) 0.6053(2) 0.9931(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.956976 0.599180 1.012719 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9134(3) 0.6191(2) 1.0168(4) 0.061(2) Uani 1 1 d . . . . .
H11B H 0.930591 0.621892 1.052690 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8716(3) 0.6287(2) 0.9858(4) 0.060(2) Uani 1 1 d . . . . .
H12E H 0.860832 0.638126 1.001525 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8608(3) 0.61092(19) 0.9124(3) 0.0470(18) Uani 1 1 d . . . . .
H13A H 0.842578 0.607799 0.876529 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9161(4) 0.4536(2) 0.7678(5) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.928743 0.443836 0.800386 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9081(5) 0.4334(3) 0.7282(6) 0.098(4) Uani 1 1 d . U . . .
H15A H 0.913694 0.409752 0.733780 0.118 Uiso 1 1 calc R U . . .
C16 C 0.8922(6) 0.4470(3) 0.6807(6) 0.108(4) Uani 1 1 d . U . . .
H16A H 0.889033 0.433583 0.654862 0.130 Uiso 1 1 calc R U . . .
C17 C 0.8809(4) 0.4821(3) 0.6727(5) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.868621 0.492603 0.640644 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8885(3) 0.5004(2) 0.7134(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.8755(3) 0.5361(2) 0.7074(3) 0.0477(18) Uani 1 1 d . . . . .
C20 C 0.8583(3) 0.5605(2) 0.6686(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.852035 0.558182 0.636173 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8523(2) 0.58929(19) 0.6886(3) 0.0429(17) Uani 1 1 d . . . . .
C22 C 0.8338(3) 0.6223(2) 0.6642(3) 0.0468(18) Uani 1 1 d . . . . .
C23 C 0.8433(3) 0.6388(2) 0.6353(4) 0.069(2) Uani 1 1 d . U . . .
H23A H 0.861854 0.628435 0.631239 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8260(4) 0.6697(3) 0.6128(5) 0.075(2) Uani 1 1 d . U . . .
H24A H 0.832363 0.681167 0.593472 0.090 Uiso 1 1 calc R U . . .
C25 C 0.7982(4) 0.6837(3) 0.6198(4) 0.073(2) Uani 1 1 d . U . . .
H25A H 0.786348 0.705220 0.604969 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8064(3) 0.6380(2) 0.6688(3) 0.0534(19) Uani 1 1 d . U . . .
H26A H 0.800127 0.627160 0.688602 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9770(3) 0.4844(2) 0.9102(4) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.995747 0.499057 0.911334 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9921(3) 0.4628(3) 0.9514(5) 0.088(4) Uani 1 1 d . . . . .
H28A H 1.020164 0.463762 0.980799 0.106 Uiso 1 1 calc R U . . .
C29 C 0.9645(3) 0.4394(3) 0.9483(5) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.974265 0.423475 0.974831 0.095 Uiso 1 1 calc R U . . .
C30 C 0.9229(3) 0.4400(3) 0.9061(4) 0.067(2) Uani 1 1 d . . . . .
H30A H 0.903950 0.424822 0.903866 0.080 Uiso 1 1 calc R U . . .
C31 C 0.9097(3) 0.46358(19) 0.8670(3) 0.0489(18) Uani 1 1 d . . . . .
C32 C 0.8668(2) 0.46866(18) 0.8226(3) 0.0429(17) Uani 1 1 d . . . . .
C33 C 0.8299(3) 0.45171(18) 0.8027(3) 0.0466(18) Uani 1 1 d . . . . .
H33A H 0.826307 0.431586 0.815176 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7997(3) 0.47093(19) 0.7603(3) 0.0447(17) Uani 1 1 d . . . . .
C35 C 0.7548(2) 0.4663(2) 0.7251(3) 0.0439(17) Uani 1 1 d . . . . .
C36 C 0.7368(3) 0.4346(3) 0.7075(4) 0.062(2) Uani 1 1 d . U . . .
H36A H 0.753434 0.415053 0.716350 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6944(3) 0.4317(3) 0.6768(4) 0.075(2) Uani 1 1 d . U . . .
H37A H 0.681922 0.409940 0.665326 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6703(3) 0.4604(3) 0.6628(4) 0.074(2) Uani 1 1 d . U . . .
H38A H 0.641180 0.458176 0.640387 0.089 Uiso 1 1 calc R U . . .
C39 C 0.7285(3) 0.4944(2) 0.7099(3) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.740602 0.516303 0.721060 0.064 Uiso 1 1 calc R U . . .
Fe2 Fe 0.80964(4) 0.73953(3) 0.91464(4) 0.0500(3) Uani 1 1 d . . . . .
N13 N 0.8535(2) 0.73290(18) 0.9895(3) 0.0560(18) Uani 1 1 d . . . . .
N14 N 0.8493(2) 0.71336(17) 0.9127(3) 0.0472(15) Uani 1 1 d . . . . .
N15 N 0.8531(2) 0.70183(16) 0.8769(3) 0.0471(15) Uani 1 1 d . . . . .
H15B H 0.833455 0.702858 0.843813 0.057 Uiso 1 1 calc R U . . .
N16 N 0.8875(2) 0.63750(16) 0.8013(3) 0.0470(15) Uani 1 1 d . . . . .
N17 N 0.8341(3) 0.78277(18) 0.9127(3) 0.0571(18) Uani 1 1 d . . . . .
N18 N 0.7706(2) 0.74938(17) 0.8402(3) 0.0478(16) Uani 1 1 d . . . . .
N19 N 0.7359(2) 0.73537(17) 0.7979(2) 0.0481(16) Uani 1 1 d . . . . .
H19A H 0.725691 0.715579 0.797171 0.058 Uiso 1 1 calc R U . . .
N20 N 0.6420(2) 0.7072(2) 0.6368(3) 0.0613(19) Uani 1 1 d . . . . .
N21 N 0.7721(3) 0.76363(19) 0.9251(3) 0.060(2) Uani 1 1 d . . . . .
N22 N 0.7790(2) 0.69988(17) 0.9131(2) 0.0483(16) Uani 1 1 d . . . . .
N23 N 0.7800(2) 0.66547(17) 0.9109(3) 0.0523(17) Uani 1 1 d . . . . .
H23B H 0.794613 0.654120 0.904496 0.063 Uiso 1 1 calc R U . . .
N24 N 0.7378(3) 0.5591(2) 0.8771(3) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.8548(4) 0.7432(3) 1.0285(4) 0.073(3) Uani 1 1 d . . . . .
H40A H 0.831336 0.754652 1.020736 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8875(4) 0.7384(3) 1.0792(4) 0.082(3) Uani 1 1 d . . . . .
H41A H 0.886154 0.746459 1.104941 0.099 Uiso 1 1 calc R U . . .
C42 C 0.9221(5) 0.7219(4) 1.0922(4) 0.101(5) Uani 1 1 d . . . . .
H42A H 0.945079 0.718496 1.126915 0.122 Uiso 1 1 calc R U . . .
C43 C 0.9229(3) 0.7100(3) 1.0529(3) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.946099 0.698005 1.060718 0.083 Uiso 1 1 calc R U . . .
C44 C 0.8889(3) 0.7163(2) 1.0021(3) 0.053(2) Uani 1 1 d . . . . .
C45 C 0.8849(3) 0.70691(19) 0.9574(3) 0.0471(18) Uani 1 1 d . . . . .
C46 C 0.9131(3) 0.69124(19) 0.9515(3) 0.0489(18) Uani 1 1 d . . . . .
H46A H 0.940556 0.684255 0.977489 0.059 Uiso 1 1 calc R U . . .
C47 C 0.8911(2) 0.68864(18) 0.8995(3) 0.0436(17) Uani 1 1 d . . . . .
C48 C 0.9034(2) 0.67434(18) 0.8696(3) 0.0433(17) Uani 1 1 d . . . . .
C49 C 0.9426(3) 0.6798(2) 0.8850(4) 0.059(2) Uani 1 1 d . . . . .
H49A H 0.961742 0.693295 0.914052 0.071 Uiso 1 1 calc R U . . .
C50 C 0.9534(3) 0.6647(2) 0.8564(4) 0.059(2) Uani 1 1 d . . . . .
H50A H 0.979757 0.668704 0.865232 0.070 Uiso 1 1 calc R U . . .
C51 C 0.9255(3) 0.6443(2) 0.8159(4) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.933240 0.634345 0.797028 0.069 Uiso 1 1 calc R U . . .
C52 C 0.8766(3) 0.65322(19) 0.8276(3) 0.0465(18) Uani 1 1 d . . . . .
H52A H 0.849598 0.649723 0.816962 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8690(4) 0.7977(3) 0.9519(4) 0.070(3) Uani 1 1 d . . . . .
H53A H 0.883839 0.787872 0.984790 0.084 Uiso 1 1 calc R U . . .
C54 C 0.8844(4) 0.8281(3) 0.9454(4) 0.076(3) Uani 1 1 d . . . . .
H54A H 0.909353 0.838082 0.973573 0.092 Uiso 1 1 calc R U . . .
C55 C 0.8621(4) 0.8431(3) 0.8965(4) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.871703 0.863172 0.891220 0.088 Uiso 1 1 calc R U . . .
C56 C 0.8255(4) 0.8276(2) 0.8561(4) 0.071(3) Uani 1 1 d . . . . .
H56A H 0.809460 0.837378 0.823051 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8129(3) 0.7975(2) 0.8652(3) 0.057(2) Uani 1 1 d . . . . .
C58 C 0.7764(3) 0.7792(2) 0.8261(4) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.7448(3) 0.7850(2) 0.7734(3) 0.060(2) Uani 1 1 d . . . . .
H59A H 0.741497 0.804089 0.753743 0.072 Uiso 1 1 calc R U . . .
C60 C 0.7193(3) 0.7561(2) 0.7569(3) 0.051(2) Uani 1 1 d . . . . .
C61 C 0.6816(3) 0.7480(2) 0.7044(3) 0.0498(19) Uani 1 1 d . . . . .
C62 C 0.6535(3) 0.7732(3) 0.6736(4) 0.070(2) Uani 1 1 d . U . . .
H62A H 0.657640 0.795899 0.685391 0.084 Uiso 1 1 calc R U . . .
C63 C 0.6192(3) 0.7645(3) 0.6252(4) 0.076(2) Uani 1 1 d . U . . .
H63A H 0.599100 0.781185 0.603653 0.091 Uiso 1 1 calc R U . . .
C64 C 0.6144(3) 0.7322(3) 0.6084(4) 0.070(2) Uani 1 1 d . U . . .
H64A H 0.590442 0.726849 0.575075 0.084 Uiso 1 1 calc R U . . .
C65 C 0.6740(3) 0.7150(2) 0.6844(3) 0.056(2) Uani 1 1 d . . . . .
H65A H 0.692590 0.697365 0.705798 0.067 Uiso 1 1 calc R U . . .
C66 C 0.7688(4) 0.7972(3) 0.9298(4) 0.070(3) Uani 1 1 d . . . . .
H66A H 0.785925 0.812303 0.928269 0.084 Uiso 1 1 calc R U . . .
C67 C 0.7419(4) 0.8108(3) 0.9366(4) 0.085(4) Uani 1 1 d . . . . .
H67A H 0.740883 0.834741 0.939745 0.102 Uiso 1 1 calc R U . . .
C68 C 0.7173(4) 0.7905(3) 0.9389(5) 0.089(4) Uani 1 1 d . . . . .
H68A H 0.699355 0.799755 0.944746 0.106 Uiso 1 1 calc R U . . .
C69 C 0.7182(4) 0.7553(3) 0.9324(4) 0.081(4) Uani 1 1 d . . . . .
H69A H 0.700112 0.740368 0.932375 0.098 Uiso 1 1 calc R U . . .
C70 C 0.7463(3) 0.7427(2) 0.9261(3) 0.062(3) Uani 1 1 d . . . . .
C71 C 0.7526(3) 0.7062(2) 0.9223(4) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.7371(4) 0.6767(3) 0.9265(4) 0.070(3) Uani 1 1 d . . . . .
H72A H 0.717693 0.674727 0.932809 0.083 Uiso 1 1 calc R U . . .
C73 C 0.7553(3) 0.6510(2) 0.9198(3) 0.059(2) Uani 1 1 d . . . . .
C74 C 0.7506(4) 0.6132(2) 0.9184(4) 0.067(3) Uani 1 1 d . . . . .
C75 C 0.7494(5) 0.5972(3) 0.9554(5) 0.098(3) Uani 1 1 d . U . . .
H75A H 0.752671 0.610260 0.981648 0.118 Uiso 1 1 calc R U . . .
C76 C 0.7434(6) 0.5630(3) 0.9530(6) 0.105(3) Uani 1 1 d . U . . .
H76A H 0.743522 0.551780 0.978208 0.126 Uiso 1 1 calc R U . . .
C77 C 0.7371(5) 0.5442(3) 0.9121(6) 0.102(4) Uani 1 1 d . U . . .
H77A H 0.732280 0.520453 0.909934 0.122 Uiso 1 1 calc R U . . .
C78 C 0.7448(3) 0.5926(2) 0.8813(3) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.745913 0.603036 0.856492 0.064 Uiso 1 1 calc R U . . .
Fe3 Fe 0.60933(15) 0.50371(13) 0.7338(2) 0.0541(10) Uani 0.528(10) 1 d . U P A 1
N25 N 0.6029(6) 0.4533(5) 0.7115(9) 0.067(4) Uani 0.528(10) 1 d . U P A 1
N26 N 0.6702(7) 0.4888(5) 0.7734(13) 0.055(4) Uani 0.528(10) 1 d . U P A 1
N27 N 0.7078(10) 0.5038(6) 0.8018(13) 0.042(5) Uani 0.528(10) 1 d . U P A 1
H27B H 0.712229 0.525526 0.809560 0.051 Uiso 0.528(10) 1 calc R U P A 1
N28 N 0.8408(14) 0.5211(11) 0.8756(19) 0.041(5) Uani 0.528(10) 1 d . U P A 1
N29 N 0.6157(6) 0.4925(5) 0.7962(8) 0.066(4) Uani 0.528(10) 1 d . U P A 1
N30 N 0.6230(6) 0.5506(5) 0.7675(7) 0.054(3) Uani 0.528(10) 1 d . U P A 1
N31 N 0.6280(8) 0.5819(5) 0.7586(9) 0.056(4) Uani 0.528(10) 1 d . U P A 1
H31A H 0.627590 0.587671 0.732880 0.067 Uiso 0.528(10) 1 calc R U P A 1
N32 N 0.6748(9) 0.6878(6) 0.7857(10) 0.049(5) Uani 0.528(10) 1 d . U P A 1
N33 N 0.5457(5) 0.5115(5) 0.6895(7) 0.064(3) Uani 0.528(10) 1 d . U P A 1
N34 N 0.5968(6) 0.5215(5) 0.6685(7) 0.051(3) Uani 0.528(10) 1 d . U P A 1
N35 N 0.6157(8) 0.5249(6) 0.6466(8) 0.051(4) Uani 0.528(10) 1 d . U P A 1
H35A H 0.642131 0.521619 0.662872 0.061 Uiso 0.528(10) 1 calc R U P A 1
C79 C 0.5658(7) 0.4343(8) 0.6814(12) 0.093(8) Uani 0.528(10) 1 d . U P A 1
H79A H 0.541250 0.443524 0.673516 0.112 Uiso 0.528(10) 1 calc R U P A 1
C80 C 0.5651(9) 0.4027(7) 0.6637(12) 0.086(6) Uani 0.528(10) 1 d . U P A 1
H80A H 0.539801 0.392197 0.637463 0.103 Uiso 0.528(10) 1 calc R U P A 1
C81 C 0.6010(8) 0.3869(7) 0.6841(13) 0.079(6) Uani 0.528(10) 1 d . U P A 1
H81A H 0.599654 0.364104 0.673683 0.095 Uiso 0.528(10) 1 calc R U P A 1
C82 C 0.6402(11) 0.4011(8) 0.7195(16) 0.091(9) Uani 0.528(10) 1 d . U P A 1
H82A H 0.665613 0.389697 0.734820 0.110 Uiso 0.528(10) 1 calc R U P A 1
C83 C 0.6356(8) 0.4349(7) 0.7284(12) 0.063(5) Uani 0.528(10) 1 d . U P A 1
C84 C 0.6730(11) 0.4564(8) 0.766(2) 0.054(6) Uani 0.528(10) 1 d . U P A 1
C85 C 0.7176(13) 0.4503(11) 0.7944(18) 0.041(5) Uani 0.528(10) 1 d . U P A 1
H85A H 0.729725 0.429215 0.796427 0.049 Uiso 0.528(10) 1 calc R U P A 1
C86 C 0.7382(10) 0.4799(8) 0.8171(11) 0.034(5) Uani 0.528(10) 1 d . U P A 1
C87 C 0.7838(10) 0.4860(7) 0.8550(15) 0.041(5) Uani 0.528(10) 1 d . U P A 1
C88 C 0.8065(10) 0.4648(10) 0.8920(15) 0.053(7) Uani 0.528(10) 1 d . U P A 1
H88A H 0.795065 0.447334 0.899363 0.064 Uiso 0.528(10) 1 calc R U P A 1
C89 C 0.8512(9) 0.4694(6) 0.9218(11) 0.043(5) Uani 0.528(10) 1 d . U P A 1
H89A H 0.870030 0.453905 0.947980 0.052 Uiso 0.528(10) 1 calc R U P A 1
C90 C 0.8659(9) 0.4986(7) 0.9100(10) 0.036(5) Uani 0.528(10) 1 d . U P A 1
H90A H 0.894593 0.501251 0.927961 0.044 Uiso 0.528(10) 1 calc R U P A 1
C91 C 0.7954(11) 0.5146(11) 0.8441(17) 0.044(6) Uani 0.528(10) 1 d . U P A 1
H91A H 0.775722 0.529762 0.817836 0.053 Uiso 0.528(10) 1 calc R U P A 1
C92 C 0.6170(10) 0.4608(7) 0.8160(11) 0.083(6) Uani 0.528(10) 1 d . U P A 1
H92A H 0.617430 0.440794 0.800430 0.100 Uiso 0.528(10) 1 calc R U P A 1
C93 C 0.6177(9) 0.4579(8) 0.8575(11) 0.089(6) Uani 0.528(10) 1 d . U P A 1
H93A H 0.609266 0.436820 0.862096 0.107 Uiso 0.528(10) 1 calc R U P A 1
C94 C 0.6283(10) 0.4805(9) 0.8893(12) 0.087(6) Uani 0.528(10) 1 d . U P A 1
H94A H 0.633997 0.475188 0.920854 0.104 Uiso 0.528(10) 1 calc R U P A 1
C95 C 0.6320(9) 0.5172(8) 0.8766(11) 0.075(5) Uani 0.528(10) 1 d . U P A 1
H95A H 0.638938 0.536522 0.897631 0.090 Uiso 0.528(10) 1 calc R U P A 1
C96 C 0.6231(8) 0.5175(8) 0.8275(11) 0.065(4) Uani 0.528(10) 1 d . U P A 1
C97 C 0.6246(8) 0.5521(6) 0.8092(9) 0.063(5) Uani 0.528(10) 1 d . U P A 1
C98 C 0.6322(7) 0.5859(6) 0.8284(9) 0.053(4) Uani 0.528(10) 1 d . U P A 1
H98A H 0.635327 0.593493 0.857569 0.063 Uiso 0.528(10) 1 calc R U P A 1
C99 C 0.6342(7) 0.6055(6) 0.7947(10) 0.048(4) Uani 0.528(10) 1 d . U P A 1
C100 C 0.6412(9) 0.6409(6) 0.7958(11) 0.053(4) Uani 0.528(10) 1 d . U P A 1
C101 C 0.6212(9) 0.6644(7) 0.8047(12) 0.068(5) Uani 0.528(10) 1 d . U P A 1
H10B H 0.602134 0.656627 0.809512 0.082 Uiso 0.528(10) 1 calc R U P A 1
C102 C 0.6288(7) 0.6997(7) 0.8068(11) 0.063(5) Uani 0.528(10) 1 d . U P A 1
H10C H 0.616521 0.715470 0.815275 0.076 Uiso 0.528(10) 1 calc R U P A 1
C103 C 0.6546(8) 0.7107(8) 0.7963(11) 0.057(5) Uani 0.528(10) 1 d . U P A 1
H10D H 0.658781 0.734396 0.796054 0.069 Uiso 0.528(10) 1 calc R U P A 1
C104 C 0.6685(12) 0.6534(7) 0.7859(14) 0.055(5) Uani 0.528(10) 1 d . U P A 1
H10E H 0.682209 0.637732 0.779444 0.066 Uiso 0.528(10) 1 calc R U P A 1
C105 C 0.5217(7) 0.5039(6) 0.7010(10) 0.080(5) Uani 0.528(10) 1 d . U P A 1
H10F H 0.533470 0.493446 0.732906 0.096 Uiso 0.528(10) 1 calc R U P A 1
C106 C 0.4782(7) 0.5106(7) 0.6678(11) 0.091(5) Uani 0.528(10) 1 d . U P A 1
H10G H 0.461497 0.504676 0.677190 0.109 Uiso 0.528(10) 1 calc R U P A 1
C107 C 0.4616(6) 0.5260(6) 0.6213(10) 0.081(5) Uani 0.528(10) 1 d . U P A 1
H10H H 0.433491 0.532554 0.599902 0.097 Uiso 0.528(10) 1 calc R U P A 1
C108 C 0.4851(7) 0.5319(6) 0.6055(10) 0.074(5) Uani 0.528(10) 1 d . U P A 1
H10I H 0.473498 0.539710 0.572267 0.088 Uiso 0.528(10) 1 calc R U P A 1
C109 C 0.5298(7) 0.5252(6) 0.6443(9) 0.059(4) Uani 0.528(10) 1 d . U P A 1
C110 C 0.5551(7) 0.5284(7) 0.6285(9) 0.058(4) Uani 0.528(10) 1 d . U P A 1
C111 C 0.5498(8) 0.5350(8) 0.5835(8) 0.058(5) Uani 0.528(10) 1 d . U P A 1
H11F H 0.524712 0.539322 0.550639 0.069 Uiso 0.528(10) 1 calc R U P A 1
C112 C 0.5887(10) 0.5339(9) 0.5969(9) 0.057(4) Uani 0.528(10) 1 d . U P A 1
C113 C 0.6017(6) 0.5432(6) 0.5647(6) 0.061(5) Uani 0.528(10) 1 d G U P A 1
C114 C 0.5760(5) 0.5339(5) 0.5136(6) 0.071(6) Uani 0.528(10) 1 d G U P A 1
H11G H 0.551579 0.521424 0.500211 0.085 Uiso 0.528(10) 1 calc R U P A 1
C115 C 0.5859(5) 0.5429(4) 0.4823(5) 0.075(5) Uani 0.528(10) 1 d G U P A 1
H11H H 0.568318 0.536556 0.447379 0.090 Uiso 0.528(10) 1 calc R U P A 1
C116 C 0.6216(5) 0.5612(4) 0.5019(5) 0.065(5) Uani 0.528(10) 1 d G U P A 1
H11I H 0.628408 0.567340 0.480466 0.078 Uiso 0.528(10) 1 calc R U P A 1
N36 N 0.6474(5) 0.5705(4) 0.5530(6) 0.055(5) Uani 0.528(10) 1 d G U P A 1
C117 C 0.6374(6) 0.5615(6) 0.5843(5) 0.051(4) Uani 0.528(10) 1 d G U P A 1
H11J H 0.655022 0.567861 0.619219 0.061 Uiso 0.528(10) 1 calc R U P A 1
Fe13 Fe 0.61573(17) 0.51372(17) 0.7485(2) 0.0550(11) Uani 0.472(10) 1 d . U P A
2
N125 N 0.6018(6) 0.4657(5) 0.7197(8) 0.059(4) Uani 0.472(10) 1 d . U P A 2
N126 N 0.6700(8) 0.4992(6) 0.7753(15) 0.053(4) Uani 0.472(10) 1 d . U P A 2
N127 N 0.7103(11) 0.5100(8) 0.8098(14) 0.044(5) Uani 0.472(10) 1 d . U P A 2
H12A H 0.717570 0.531157 0.820024 0.053 Uiso 0.472(10) 1 calc R U P A 2
N128 N 0.8370(15) 0.5251(12) 0.875(2) 0.038(6) Uani 0.472(10) 1 d . U P A 2
N129 N 0.6244(8) 0.5011(7) 0.8142(9) 0.063(4) Uani 0.472(10) 1 d . U P A 2
N130 N 0.6318(7) 0.5588(5) 0.7823(8) 0.048(3) Uani 0.472(10) 1 d . U P A 2
N131 N 0.6353(8) 0.5917(6) 0.7714(10) 0.052(4) Uani 0.472(10) 1 d . U P A 2
H13B H 0.632746 0.597758 0.744278 0.062 Uiso 0.472(10) 1 calc R U P A 2
N132 N 0.6829(12) 0.6964(9) 0.7972(14) 0.066(6) Uani 0.472(10) 1 d . U P A 2
N133 N 0.5566(5) 0.5260(6) 0.7103(8) 0.063(3) Uani 0.472(10) 1 d . U P A 2
N134 N 0.6023(7) 0.5286(6) 0.6844(7) 0.049(4) Uani 0.472(10) 1 d . U P A 2
N135 N 0.6203(8) 0.5314(7) 0.6610(7) 0.051(5) Uani 0.472(10) 1 d . U P A 2
H13K H 0.646833 0.528876 0.676932 0.061 Uiso 0.472(10) 1 calc R U P A 2
C179 C 0.5653(8) 0.4495(7) 0.6897(11) 0.072(6) Uani 0.472(10) 1 d . U P A 2
H17E H 0.540865 0.461660 0.677290 0.086 Uiso 0.472(10) 1 calc R U P A 2
C180 C 0.5623(8) 0.4149(10) 0.6760(12) 0.087(7) Uani 0.472(10) 1 d . U P A 2
H18D H 0.536642 0.403557 0.659185 0.104 Uiso 0.472(10) 1 calc R U P A 2
C181 C 0.5930(10) 0.3985(8) 0.6857(13) 0.081(7) Uani 0.472(10) 1 d . U P A 2
H18E H 0.588171 0.377386 0.668997 0.097 Uiso 0.472(10) 1 calc R U P A 2
C182 C 0.6342(9) 0.4104(7) 0.7205(13) 0.056(5) Uani 0.472(10) 1 d . U P A 2
H18F H 0.657569 0.397081 0.731669 0.067 Uiso 0.472(10) 1 calc R U P A 2
C183 C 0.6369(8) 0.4459(7) 0.7373(13) 0.056(5) Uani 0.472(10) 1 d . U P A 2
C184 C 0.6758(12) 0.4635(10) 0.770(2) 0.051(5) Uani 0.472(10) 1 d . U P A 2
C185 C 0.7147(16) 0.4525(14) 0.801(2) 0.053(11) Uani 0.472(10) 1 d . U P A 2
H18G H 0.725308 0.430161 0.805919 0.064 Uiso 0.472(10) 1 calc R U P A 2
C186 C 0.7365(12) 0.4844(10) 0.8254(14) 0.041(6) Uani 0.472(10) 1 d . U P A 2
C187 C 0.7801(11) 0.4922(9) 0.8533(16) 0.040(5) Uani 0.472(10) 1 d . U P A 2
C188 C 0.8124(10) 0.4683(11) 0.8970(13) 0.039(5) Uani 0.472(10) 1 d . U P A 2
H18H H 0.804330 0.446928 0.901489 0.047 Uiso 0.472(10) 1 calc R U P A 2
C189 C 0.8515(12) 0.4779(7) 0.9282(13) 0.044(6) Uani 0.472(10) 1 d . U P A 2
H18I H 0.870926 0.465501 0.958417 0.052 Uiso 0.472(10) 1 calc R U P A 2
C190 C 0.8629(10) 0.5050(8) 0.9165(12) 0.035(5) Uani 0.472(10) 1 d . U P A 2
H19B H 0.891217 0.510912 0.938654 0.042 Uiso 0.472(10) 1 calc R U P A 2
C191 C 0.8008(11) 0.5189(11) 0.8492(18) 0.036(5) Uani 0.472(10) 1 d . U P A 2
H19C H 0.783430 0.534306 0.822089 0.043 Uiso 0.472(10) 1 calc R U P A 2
C192 C 0.6261(9) 0.4704(7) 0.8333(11) 0.069(5) Uani 0.472(10) 1 d . U P A 2
H19D H 0.617803 0.451759 0.810770 0.083 Uiso 0.472(10) 1 calc R U P A 2
C193 C 0.6375(10) 0.4622(8) 0.8791(10) 0.074(6) Uani 0.472(10) 1 d . U P A 2
H19E H 0.641146 0.439557 0.891041 0.089 Uiso 0.472(10) 1 calc R U P A 2
C194 C 0.6439(9) 0.4924(7) 0.9090(10) 0.068(5) Uani 0.472(10) 1 d . U P A 2
H19F H 0.646488 0.489665 0.939127 0.081 Uiso 0.472(10) 1 calc R U P A 2
C195 C 0.6462(8) 0.5237(7) 0.8950(10) 0.060(5) Uani 0.472(10) 1 d . U P A 2
H19G H 0.654858 0.542534 0.917222 0.072 Uiso 0.472(10) 1 calc R U P A 2
C196 C 0.6357(7) 0.5276(6) 0.8476(10) 0.052(4) Uani 0.472(10) 1 d . U P A 2
C197 C 0.6356(7) 0.5603(7) 0.8255(9) 0.049(4) Uani 0.472(10) 1 d . U P A 2
C198 C 0.6442(8) 0.5956(6) 0.8432(10) 0.055(5) Uani 0.472(10) 1 d . U P A 2
H19H H 0.649363 0.604077 0.873238 0.067 Uiso 0.472(10) 1 calc R U P A 2
C199 C 0.6434(9) 0.6138(7) 0.8084(11) 0.052(5) Uani 0.472(10) 1 d . U P A 2
C200 C 0.6484(10) 0.6499(7) 0.8060(13) 0.050(5) Uani 0.472(10) 1 d . U P A 2
C201 C 0.6310(9) 0.6737(8) 0.8191(11) 0.056(5) Uani 0.472(10) 1 d . U P A 2
H20E H 0.612619 0.666951 0.825593 0.067 Uiso 0.472(10) 1 calc R U P A 2
C202 C 0.6425(10) 0.7090(7) 0.8223(13) 0.069(6) Uani 0.472(10) 1 d . U P A 2
H20F H 0.633436 0.725923 0.833676 0.083 Uiso 0.472(10) 1 calc R U P A 2
C203 C 0.6667(11) 0.7176(9) 0.8086(14) 0.067(6) Uani 0.472(10) 1 d . U P A 2
H20G H 0.671650 0.741011 0.807697 0.080 Uiso 0.472(10) 1 calc R U P A 2
C204 C 0.6725(12) 0.6626(9) 0.7941(18) 0.056(6) Uani 0.472(10) 1 d . U P A 2
H20H H 0.682840 0.646932 0.782939 0.067 Uiso 0.472(10) 1 calc R U P A 2
C205 C 0.5359(7) 0.5299(7) 0.7317(10) 0.075(5) Uani 0.472(10) 1 d . U P A 2
H20I H 0.550295 0.528221 0.767390 0.090 Uiso 0.472(10) 1 calc R U P A 2
C206 C 0.4941(7) 0.5364(8) 0.6989(11) 0.087(6) Uani 0.472(10) 1 d . U P A 2
H20J H 0.479203 0.534816 0.711859 0.105 Uiso 0.472(10) 1 calc R U P A 2
C207 C 0.4741(8) 0.5443(9) 0.6517(12) 0.090(6) Uani 0.472(10) 1 d . U P A 2
H20K H 0.446047 0.550670 0.632583 0.107 Uiso 0.472(10) 1 calc R U P A 2
C208 C 0.4925(8) 0.5439(9) 0.6267(11) 0.082(6) Uani 0.472(10) 1 d . U P A 2
H20L H 0.477857 0.548410 0.591501 0.099 Uiso 0.472(10) 1 calc R U P A 2
C209 C 0.5342(7) 0.5362(8) 0.6602(10) 0.065(5) Uani 0.472(10) 1 d . U P A 2
C210 C 0.5618(9) 0.5341(8) 0.6451(9) 0.058(5) Uani 0.472(10) 1 d . U P A 2
C211 C 0.5541(9) 0.5412(10) 0.5983(11) 0.063(6) Uani 0.472(10) 1 d . U P A 2
H21D H 0.528715 0.546705 0.566339 0.075 Uiso 0.472(10) 1 calc R U P A 2
C212 C 0.5922(11) 0.5383(11) 0.6102(11) 0.059(5) Uani 0.472(10) 1 d . U P A 2
C213 C 0.6050(7) 0.5371(7) 0.5762(6) 0.054(4) Uani 0.472(10) 1 d G U P A 2
C214 C 0.5824(5) 0.5234(5) 0.5275(6) 0.064(5) Uani 0.472(10) 1 d G U P A 2
H21E H 0.558866 0.509865 0.514927 0.077 Uiso 0.472(10) 1 calc R U P A 2
C215 C 0.5942(5) 0.5295(4) 0.4973(5) 0.063(5) Uani 0.472(10) 1 d G U P A 2
H21F H 0.578802 0.520083 0.464077 0.076 Uiso 0.472(10) 1 calc R U P A 2
C216 C 0.6287(4) 0.5493(4) 0.5158(5) 0.046(4) Uani 0.472(10) 1 d G U P A 2
H21G H 0.636763 0.553430 0.495146 0.055 Uiso 0.472(10) 1 calc R U P A 2
N136 N 0.6513(5) 0.5630(4) 0.5645(5) 0.047(4) Uani 0.472(10) 1 d G U P A 2
C217 C 0.6394(7) 0.5570(6) 0.5947(5) 0.054(5) Uani 0.472(10) 1 d G U P A 2
H21H H 0.654853 0.566344 0.627914 0.064 Uiso 0.472(10) 1 calc R U P A 2
Fe4 Fe 0.64452(14) 0.67252(12) 0.50298(15) 0.0435(8) Uani 0.532(8) 1 d . U P B 1
N37 N 0.6060(6) 0.6420(6) 0.4418(6) 0.053(3) Uani 0.532(8) 1 d . U P B 1
N38 N 0.6143(6) 0.6508(5) 0.5238(7) 0.043(3) Uani 0.532(8) 1 d . U P B 1
N39 N 0.6124(9) 0.6504(7) 0.5632(10) 0.045(4) Uani 0.532(8) 1 d . U P B 1
H39E H 0.630459 0.660422 0.592634 0.054 Uiso 0.532(8) 1 calc R U P B 1
N41 N 0.6043(5) 0.7115(4) 0.4760(6) 0.050(3) Uani 0.532(8) 1 d . U P B 1
N42 N 0.6766(6) 0.7021(5) 0.5641(7) 0.048(4) Uani 0.532(8) 1 d . U P B 1
N43 N 0.7141(6) 0.7036(4) 0.6100(8) 0.044(4) Uani 0.532(8) 1 d . U P B 1
H43B H 0.731110 0.686262 0.624567 0.053 Uiso 0.532(8) 1 calc R U P B 1
N44 N 0.8082(9) 0.7256(9) 0.7703(11) 0.056(6) Uani 0.532(8) 1 d . U P B 1
N45 N 0.6728(5) 0.6909(4) 0.4762(6) 0.049(3) Uani 0.532(8) 1 d . U P B 1
N46 N 0.6875(6) 0.6375(5) 0.5302(8) 0.044(4) Uani 0.532(8) 1 d . U P B 1
N47 N 0.6973(8) 0.6086(7) 0.5558(11) 0.037(4) Uani 0.532(8) 1 d . U P B 1
H47A H 0.686727 0.601610 0.570429 0.045 Uiso 0.532(8) 1 calc R U P B 1
N48 N 0.7758(11) 0.5234(9) 0.6591(11) 0.052(6) Uani 0.532(8) 1 d . U P B 1
C118 C 0.6053(6) 0.6381(5) 0.3998(7) 0.062(4) Uani 0.532(8) 1 d . U P B 1
H11K H 0.623638 0.651025 0.397755 0.074 Uiso 0.532(8) 1 calc R U P B 1
C119 C 0.5784(7) 0.6159(7) 0.3616(10) 0.068(5) Uani 0.532(8) 1 d . U P B 1
H11L H 0.577767 0.615069 0.332684 0.082 Uiso 0.532(8) 1 calc R U P B 1
C120 C 0.5532(6) 0.5954(6) 0.3622(7) 0.073(4) Uani 0.532(8) 1 d . U P B 1
H12F H 0.536699 0.578933 0.336298 0.087 Uiso 0.532(8) 1 calc R U P B 1
C121 C 0.5523(6) 0.5994(5) 0.4048(7) 0.071(4) Uani 0.532(8) 1 d . U P B 1
H12G H 0.533880 0.586701 0.406807 0.085 Uiso 0.532(8) 1 calc R U P B 1
C122 C 0.5797(6) 0.6229(5) 0.4426(6) 0.054(3) Uani 0.532(8) 1 d . U P B 1
C123 C 0.5836(6) 0.6295(5) 0.4883(7) 0.049(3) Uani 0.532(8) 1 d . U P B 1
C124 C 0.5610(6) 0.6171(6) 0.5049(8) 0.058(4) Uani 0.532(8) 1 d . U P B 1
H12H H 0.538398 0.601798 0.487708 0.070 Uiso 0.532(8) 1 calc R U P B 1
C125 C 0.5797(8) 0.6328(8) 0.5520(9) 0.053(4) Uani 0.532(8) 1 d D U P B 1
C126 C 0.5720(6) 0.6271(7) 0.5893(6) 0.056(4) Uani 0.532(8) 1 d DG U P B 1
C127 C 0.5317(5) 0.6272(6) 0.5722(5) 0.063(5) Uani 0.532(8) 1 d G U P B 1
H12I H 0.509580 0.629663 0.536956 0.076 Uiso 0.532(8) 1 calc R U P B 1
C128 C 0.5238(4) 0.6238(7) 0.6068(7) 0.072(6) Uani 0.532(8) 1 d G U P B 1
H12J H 0.496230 0.623842 0.595118 0.086 Uiso 0.532(8) 1 calc R U P B 1
C129 C 0.5561(6) 0.6202(6) 0.6584(6) 0.072(6) Uani 0.532(8) 1 d G U P B 1
H12K H 0.550721 0.617820 0.681993 0.086 Uiso 0.532(8) 1 calc R U P B 1
N40 N 0.5964(5) 0.6201(6) 0.6754(5) 0.060(5) Uani 0.532(8) 1 d G U P B 1
C130 C 0.6044(4) 0.6235(7) 0.6409(7) 0.061(5) Uani 0.532(8) 1 d G U P B 1
H13C H 0.631915 0.623444 0.652546 0.074 Uiso 0.532(8) 1 calc R U P B 1
C131 C 0.5656(7) 0.7130(6) 0.4289(8) 0.069(5) Uani 0.532(8) 1 d . U P B 1
H13E H 0.555943 0.693375 0.407766 0.083 Uiso 0.532(8) 1 calc R U P B 1
C132 C 0.5413(7) 0.7399(7) 0.4115(10) 0.084(7) Uani 0.532(8) 1 d . U P B 1
H13F H 0.515603 0.740484 0.378349 0.101 Uiso 0.532(8) 1 calc R U P B 1
C133 C 0.5562(7) 0.7690(7) 0.4465(11) 0.077(7) Uani 0.532(8) 1 d . U P B 1
H13G H 0.538598 0.788113 0.436140 0.093 Uiso 0.532(8) 1 calc R U P B 1
C134 C 0.5953(8) 0.7699(7) 0.4946(11) 0.063(6) Uani 0.532(8) 1 d . U P B 1
H13H H 0.605578 0.788771 0.516998 0.076 Uiso 0.532(8) 1 calc R U P B 1
C135 C 0.6186(7) 0.7381(6) 0.5061(10) 0.061(6) Uani 0.532(8) 1 d . U P B 1
C136 C 0.6614(7) 0.7355(6) 0.5562(8) 0.047(5) Uani 0.532(8) 1 d . U P B 1
C137 C 0.6861(7) 0.7556(6) 0.5966(10) 0.050(5) Uani 0.532(8) 1 d . U P B 1
H13I H 0.680477 0.778071 0.600972 0.059 Uiso 0.532(8) 1 calc R U P B 1
C138 C 0.7226(7) 0.7364(6) 0.6318(7) 0.037(4) Uani 0.532(8) 1 d . U P B 1
C139 C 0.7595(7) 0.7428(6) 0.6838(9) 0.042(4) Uani 0.532(8) 1 d . U P B 1
C140 C 0.7770(9) 0.7744(7) 0.6924(10) 0.062(6) Uani 0.532(8) 1 d . U P B 1
H14E H 0.765654 0.790866 0.666116 0.074 Uiso 0.532(8) 1 calc R U P B 1
C141 C 0.8110(9) 0.7808(7) 0.7401(12) 0.065(6) Uani 0.532(8) 1 d . U P B 1
H14F H 0.824219 0.802206 0.747717 0.078 Uiso 0.532(8) 1 calc R U P B 1
C142 C 0.8282(10) 0.7554(9) 0.7808(10) 0.055(6) Uani 0.532(8) 1 d . U P B 1
H14G H 0.852979 0.759826 0.813856 0.066 Uiso 0.532(8) 1 calc R U P B 1
C143 C 0.7757(11) 0.7202(12) 0.7232(11) 0.044(5) Uani 0.532(8) 1 d . U P B 1
H14H H 0.762229 0.698884 0.715703 0.053 Uiso 0.532(8) 1 calc R U P B 1
C144 C 0.6625(7) 0.7185(4) 0.4470(8) 0.062(4) Uani 0.532(8) 1 d . U P B 1
H14I H 0.640621 0.732394 0.439658 0.075 Uiso 0.532(8) 1 calc R U P B 1
C145 C 0.6823(7) 0.7278(5) 0.4268(9) 0.078(5) Uani 0.532(8) 1 d . U P B 1
H14J H 0.673928 0.747542 0.406124 0.093 Uiso 0.532(8) 1 calc R U P B 1
C146 C 0.7145(8) 0.7078(6) 0.4374(8) 0.075(5) Uani 0.532(8) 1 d . U P B 1
H14K H 0.727543 0.713367 0.422777 0.090 Uiso 0.532(8) 1 calc R U P B 1
C147 C 0.7280(7) 0.6791(6) 0.4699(9) 0.063(4) Uani 0.532(8) 1 d . U P B 1
H14L H 0.751587 0.666266 0.480847 0.076 Uiso 0.532(8) 1 calc R U P B 1
C148 C 0.7034(6) 0.6709(5) 0.4850(7) 0.046(3) Uani 0.532(8) 1 d . U P B 1
C149 C 0.7106(6) 0.6394(5) 0.5142(8) 0.047(4) Uani 0.532(8) 1 d . U P B 1
C150 C 0.7346(7) 0.6103(6) 0.5285(10) 0.044(5) Uani 0.532(8) 1 d . U P B 1
H15F H 0.752761 0.604802 0.521104 0.053 Uiso 0.532(8) 1 calc R U P B 1
C151 C 0.7264(9) 0.5909(7) 0.5562(13) 0.041(5) Uani 0.532(8) 1 d . U P B 1
C152 C 0.7466(17) 0.5604(11) 0.5855(11) 0.045(5) Uani 0.532(8) 1 d . U P B 1
C153 C 0.7582(14) 0.5325(10) 0.5617(15) 0.055(6) Uani 0.532(8) 1 d . U P B 1
H15G H 0.752048 0.535800 0.529461 0.066 Uiso 0.532(8) 1 calc R U P B 1
C154 C 0.7766(9) 0.5049(11) 0.5885(16) 0.056(6) Uani 0.532(8) 1 d . U P B 1
H15H H 0.784727 0.487999 0.576071 0.067 Uiso 0.532(8) 1 calc R U P B 1
C155 C 0.7845(10) 0.5000(11) 0.6354(16) 0.052(6) Uani 0.532(8) 1 d . U P B 1
H15I H 0.796720 0.479098 0.652485 0.063 Uiso 0.532(8) 1 calc R U P B 1
C156 C 0.7585(12) 0.5538(14) 0.6326(12) 0.039(5) Uani 0.532(8) 1 d . U P B 1
H15J H 0.754689 0.571334 0.648924 0.047 Uiso 0.532(8) 1 calc R U P B 1
Fe14 Fe 0.65727(16) 0.68339(13) 0.51051(15) 0.0416(9) Uani 0.468(8) 1 d . U P B
2
N137 N 0.6207(6) 0.6580(5) 0.4462(6) 0.057(3) Uani 0.468(8) 1 d . U P B 2
N138 N 0.6231(7) 0.6599(6) 0.5240(8) 0.047(3) Uani 0.468(8) 1 d . U P B 2
N139 N 0.6181(9) 0.6583(8) 0.5599(12) 0.045(4) Uani 0.468(8) 1 d . U P B 2
H13J H 0.634480 0.668614 0.589453 0.054 Uiso 0.468(8) 1 calc R U P B 2
N141 N 0.6185(5) 0.7234(6) 0.4828(7) 0.045(3) Uani 0.468(8) 1 d . U P B 2
N142 N 0.6864(6) 0.7114(5) 0.5710(7) 0.033(3) Uani 0.468(8) 1 d . U P B 2
N143 N 0.7229(6) 0.7125(5) 0.6180(7) 0.037(4) Uani 0.468(8) 1 d . U P B 2
H14N H 0.739875 0.695072 0.630642 0.044 Uiso 0.468(8) 1 calc R U P B 2
N144 N 0.8186(9) 0.7288(10) 0.7830(9) 0.042(5) Uani 0.468(8) 1 d . U P B 2
N145 N 0.6923(5) 0.7023(4) 0.4932(6) 0.042(3) Uani 0.468(8) 1 d . U P B 2
N146 N 0.6978(6) 0.6464(5) 0.5362(8) 0.039(4) Uani 0.468(8) 1 d . U P B 2
N147 N 0.7054(11) 0.6150(9) 0.5570(15) 0.045(5) Uani 0.468(8) 1 d . U P B 2
H14P H 0.693316 0.606672 0.569129 0.053 Uiso 0.468(8) 1 calc R U P B 2
N148 N 0.7687(11) 0.5258(10) 0.6494(12) 0.041(5) Uani 0.468(8) 1 d . U P B 2
C218 C 0.6244(7) 0.6581(6) 0.4080(7) 0.063(4) Uani 0.468(8) 1 d . U P B 2
H21I H 0.647183 0.669148 0.413347 0.075 Uiso 0.468(8) 1 calc R U P B 2
C219 C 0.5940(9) 0.6415(7) 0.3599(8) 0.083(6) Uani 0.468(8) 1 d . U P B 2
H21J H 0.595601 0.642525 0.332759 0.100 Uiso 0.468(8) 1 calc R U P B 2
C220 C 0.5623(11) 0.6242(9) 0.3546(12) 0.090(8) Uani 0.468(8) 1 d . U P B 2
H22A H 0.540197 0.614800 0.322699 0.109 Uiso 0.468(8) 1 calc R U P B 2
C221 C 0.5637(8) 0.6208(7) 0.3968(8) 0.078(5) Uani 0.468(8) 1 d . U P B 2
H22B H 0.545254 0.605525 0.395391 0.094 Uiso 0.468(8) 1 calc R U P B 2
C222 C 0.5905(9) 0.6386(9) 0.4399(9) 0.059(5) Uani 0.468(8) 1 d . U P B 2
C223 C 0.5915(8) 0.6431(7) 0.4855(9) 0.061(5) Uani 0.468(8) 1 d . U P B 2
C224 C 0.5658(9) 0.6288(7) 0.4958(9) 0.063(5) Uani 0.468(8) 1 d . U P B 2
H22C H 0.541500 0.615582 0.474216 0.075 Uiso 0.468(8) 1 calc R U P B 2
C225 C 0.5856(11) 0.6393(8) 0.5466(12) 0.052(4) Uani 0.468(8) 1 d D U P B 2
C226 C 0.5742(8) 0.6341(9) 0.5806(10) 0.060(5) Uani 0.468(8) 1 d D U P B 2
C227 C 0.5308(9) 0.6332(11) 0.5590(11) 0.072(6) Uani 0.468(8) 1 d . U P B 2
H22D H 0.509605 0.639519 0.524696 0.086 Uiso 0.468(8) 1 calc R U P B 2
C228 C 0.5227(8) 0.6231(10) 0.5895(10) 0.071(6) Uani 0.468(8) 1 d . U P B 2
H22E H 0.494780 0.621630 0.576131 0.085 Uiso 0.468(8) 1 calc R U P B 2
C229 C 0.5551(8) 0.6138(7) 0.6440(9) 0.056(5) Uani 0.468(8) 1 d . U P B 2
H22F H 0.547664 0.608233 0.664957 0.067 Uiso 0.468(8) 1 calc R U P B 2
N140 N 0.5936(6) 0.6134(6) 0.6627(8) 0.050(4) Uani 0.468(8) 1 d . U P B 2
C230 C 0.6014(8) 0.6240(10) 0.6307(12) 0.061(5) Uani 0.468(8) 1 d . U P B 2
H23F H 0.629576 0.624416 0.644858 0.073 Uiso 0.468(8) 1 calc R U P B 2
C231 C 0.5813(6) 0.7257(7) 0.4348(8) 0.058(4) Uani 0.468(8) 1 d . U P B 2
H23G H 0.572022 0.706908 0.412256 0.070 Uiso 0.468(8) 1 calc R U P B 2
C232 C 0.5572(8) 0.7546(8) 0.4186(10) 0.071(6) Uani 0.468(8) 1 d . U P B 2
H23H H 0.532497 0.756383 0.384629 0.086 Uiso 0.468(8) 1 calc R U P B 2
C233 C 0.5705(8) 0.7824(7) 0.4549(10) 0.067(6) Uani 0.468(8) 1 d . U P B 2
H23I H 0.554454 0.802418 0.444959 0.081 Uiso 0.468(8) 1 calc R U P B 2
C234 C 0.6074(8) 0.7790(8) 0.5046(12) 0.060(7) Uani 0.468(8) 1 d . U P B 2
H23J H 0.616407 0.795892 0.529883 0.072 Uiso 0.468(8) 1 calc R U P B 2
C235 C 0.6302(6) 0.7493(6) 0.5149(8) 0.046(4) Uani 0.468(8) 1 d . U P B 2
C236 C 0.6716(8) 0.7446(7) 0.5678(11) 0.043(5) Uani 0.468(8) 1 d . U P B 2
C237 C 0.6991(7) 0.7633(6) 0.6105(9) 0.042(4) Uani 0.468(8) 1 d . U P B 2
H23K H 0.696102 0.786474 0.615653 0.050 Uiso 0.468(8) 1 calc R U P B 2
C238 C 0.7327(9) 0.7423(7) 0.6454(11) 0.048(6) Uani 0.468(8) 1 d . U P B 2
C239 C 0.7713(9) 0.7480(8) 0.6979(9) 0.044(5) Uani 0.468(8) 1 d . U P B 2
C240 C 0.7895(9) 0.7785(7) 0.7086(11) 0.049(5) Uani 0.468(8) 1 d . U P B 2
H24B H 0.779671 0.795459 0.683264 0.059 Uiso 0.468(8) 1 calc R U P B 2
C241 C 0.8234(9) 0.7838(8) 0.7586(9) 0.052(5) Uani 0.468(8) 1 d . U P B 2
H24C H 0.837268 0.805053 0.768403 0.062 Uiso 0.468(8) 1 calc R U P B 2
C242 C 0.8378(13) 0.7580(11) 0.7955(12) 0.060(7) Uani 0.468(8) 1 d . U P B 2
H24D H 0.861511 0.761892 0.829600 0.072 Uiso 0.468(8) 1 calc R U P B 2
C243 C 0.7844(14) 0.7226(13) 0.7334(15) 0.047(7) Uani 0.468(8) 1 d . U P B 2
H24E H 0.770409 0.701432 0.724043 0.056 Uiso 0.468(8) 1 calc R U P B 2
C244 C 0.6877(7) 0.7322(5) 0.4720(9) 0.059(4) Uani 0.468(8) 1 d . U P B 2
H24F H 0.666542 0.747151 0.464587 0.070 Uiso 0.468(8) 1 calc R U P B 2
C245 C 0.7144(9) 0.7425(6) 0.4602(10) 0.077(5) Uani 0.468(8) 1 d . U P B 2
H24G H 0.712068 0.764670 0.447509 0.092 Uiso 0.468(8) 1 calc R U P B 2
C246 C 0.7419(8) 0.7212(7) 0.4668(10) 0.073(5) Uani 0.468(8) 1 d . U P B 2
H24H H 0.758054 0.727642 0.456761 0.087 Uiso 0.468(8) 1 calc R U P B 2
C247 C 0.7475(8) 0.6892(7) 0.4886(10) 0.063(5) Uani 0.468(8) 1 d . U P B 2
H24I H 0.768226 0.674078 0.495195 0.075 Uiso 0.468(8) 1 calc R U P B 2
C248 C 0.7214(7) 0.6803(5) 0.5004(8) 0.048(4) Uani 0.468(8) 1 d . U P B 2
C249 C 0.7234(7) 0.6486(6) 0.5234(8) 0.040(4) Uani 0.468(8) 1 d . U P B 2
C250 C 0.7463(8) 0.6179(7) 0.5355(11) 0.044(5) Uani 0.468(8) 1 d . U P B 2
H25B H 0.765709 0.612585 0.530093 0.053 Uiso 0.468(8) 1 calc R U P B 2
C251 C 0.7335(11) 0.5979(8) 0.5570(16) 0.042(5) Uani 0.468(8) 1 d . U P B 2
C252 C 0.7449(18) 0.5599(12) 0.5759(14) 0.045(5) Uani 0.468(8) 1 d . U P B 2
C253 C 0.7501(15) 0.5376(10) 0.5565(17) 0.051(6) Uani 0.468(8) 1 d . U P B 2
H25C H 0.745279 0.541567 0.525199 0.061 Uiso 0.468(8) 1 calc R U P B 2
C254 C 0.7639(10) 0.5045(12) 0.5803(17) 0.056(7) Uani 0.468(8) 1 d . U P B 2
H25D H 0.765238 0.485918 0.563269 0.068 Uiso 0.468(8) 1 calc R U P B 2
C255 C 0.7751(12) 0.5005(13) 0.6290(17) 0.048(6) Uani 0.468(8) 1 d . U P B 2
H25E H 0.787204 0.479873 0.647218 0.058 Uiso 0.468(8) 1 calc R U P B 2
C256 C 0.7515(16) 0.5534(16) 0.6237(16) 0.045(6) Uani 0.468(8) 1 d . U P B 2
H25F H 0.742860 0.569876 0.635978 0.054 Uiso 0.468(8) 1 calc R U P B 2
Fe5 Fe 0.74439(3) 0.61157(3) 0.74166(4) 0.0402(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70117(7) 0.57812(6) 0.74152(9) 0.0581(5) Uani 1 1 d . . . . .
Cl2 Cl 0.76499(6) 0.65336(5) 0.79716(8) 0.0518(5) Uani 1 1 d . . . . .
Cl3 Cl 0.79817(6) 0.58147(5) 0.76314(8) 0.0473(4) Uani 1 1 d . . . . .
Cl4 Cl 0.71290(7) 0.63328(6) 0.66437(8) 0.0552(5) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.36000(8) 0.250000 0.0995(9) Uani 1 2 d DS T P . .
Cl5A Cl 0.9834(4) 0.3276(2) 0.1847(3) 0.157(4) Uani 0.91(3) 1 d D U P C 1
Cl5B Cl 0.957(3) 0.337(3) 0.1722(17) 0.19(3) Uani 0.09(3) 1 d D U P C 2
Cl6 Cl 1.05223(12) 0.39187(12) 0.27344(18) 0.1164(13) Uani 1 1 d . . . . .
F1 F 0.8479(5) 0.4685(3) 0.0684(4) 0.210(5) Uani 1 1 d D U . . .
F2 F 0.7903(4) 0.4651(3) -0.0120(5) 0.201(4) Uani 1 1 d D U . . .
F3 F 0.8471(4) 0.4402(3) 0.0087(4) 0.158(4) Uani 1 1 d D U . . .
F4 F 0.8146(4) 0.4182(3) 0.0379(5) 0.172(4) Uani 1 1 d D U . . .
B1 B 0.8249(5) 0.4473(3) 0.0259(5) 0.149(4) Uani 1 1 d D U . . .
F5 F 0.5461(10) 0.5855(11) 0.0016(10) 0.157(7) Uani 0.296(12) 1 d D U P D 1
F6 F 0.5286(10) 0.5542(8) 0.0402(14) 0.167(8) Uani 0.296(12) 1 d D U P D 1
F7 F 0.5320(10) 0.6099(9) 0.0487(13) 0.165(8) Uani 0.296(12) 1 d D U P D 1
F8 F 0.5891(6) 0.5805(9) 0.0860(10) 0.128(6) Uani 0.296(12) 1 d D U P D 1
B2 B 0.5492(7) 0.5823(7) 0.0443(10) 0.146(6) Uani 0.296(12) 1 d D U P D 1
F55 F 0.5430(4) 0.5578(5) 0.0046(5) 0.148(4) Uani 0.704(12) 1 d D U P D 2
F56 F 0.5118(3) 0.5694(4) 0.0383(6) 0.157(5) Uani 0.704(12) 1 d D U P D 2
F57 F 0.5588(5) 0.6038(4) 0.0510(6) 0.176(6) Uani 0.704(12) 1 d D U P D 2
F58 F 0.5773(3) 0.5526(4) 0.0880(5) 0.154(5) Uani 0.704(12) 1 d D U P D 2
B12 B 0.5485(4) 0.5705(4) 0.0463(6) 0.139(4) Uani 0.704(12) 1 d D U P D 2
F9 F 0.8379(5) 0.6531(4) 0.0517(5) 0.211(5) Uani 1 1 d D U . . .
F10 F 0.8616(6) 0.6426(5) 0.1306(6) 0.258(7) Uani 1 1 d D U . . .
F11 F 0.8828(6) 0.6133(5) 0.0950(6) 0.265(7) Uani 1 1 d D U . . .
F12 F 0.8212(6) 0.6064(5) 0.0714(8) 0.342(10) Uani 1 1 d D U . . .
B3 B 0.8510(6) 0.6296(4) 0.0871(6) 0.210(6) Uani 1 1 d D U . . .
F15 F 0.7306(2) 0.6361(2) 0.2689(3) 0.122(2) Uani 1 1 d D U . . .
F16 F 0.7860(2) 0.60831(15) 0.3344(3) 0.104(2) Uani 1 1 d D U . . .
F17 F 0.7892(3) 0.6364(2) 0.2790(4) 0.131(3) Uani 1 1 d D U . . .
F18 F 0.7846(2) 0.66619(14) 0.3329(3) 0.0916(18) Uani 1 1 d D U . . .
B5 B 0.7728(3) 0.6369(2) 0.3048(4) 0.081(2) Uani 1 1 d D U . . .
F19 F 0.8908(5) 0.8481(5) 1.1040(6) 0.280(7) Uani 1 1 d D U . . .
F20 F 0.8568(5) 0.8353(4) 1.0229(6) 0.216(5) Uani 1 1 d D U . . .
F21 F 0.8264(6) 0.8652(4) 1.0476(7) 0.245(6) Uani 1 1 d D U . . .
F22 F 0.8404(4) 0.8110(3) 1.0673(5) 0.183(4) Uani 1 1 d D U . . .
B6 B 0.8538(5) 0.8396(4) 1.0603(6) 0.197(5) Uani 1 1 d D U . . .
F23 F 0.9854(3) 0.6422(2) 1.4811(3) 0.142(3) Uani 1 1 d D U . . .
F24 F 0.9691(3) 0.6944(2) 1.4889(4) 0.134(3) Uani 1 1 d D U . . .
F25 F 0.9625(3) 0.6500(2) 1.5261(3) 0.125(3) Uani 1 1 d D U . . .
F26 F 0.9187(3) 0.6579(3) 1.4401(4) 0.179(4) Uani 1 1 d D U . . .
B7 B 0.9587(3) 0.6600(3) 1.4837(4) 0.102(3) Uani 1 1 d D U . . .
F27 F 0.4792(4) 0.5688(4) 0.2435(5) 0.095(4) Uani 0.5 1 d D U P E -1
F28 F 0.5272(4) 0.5929(4) 0.2421(5) 0.104(4) Uani 0.5 1 d D U P E -1
F29 F 0.5357(5) 0.5400(4) 0.2693(6) 0.137(6) Uani 0.5 1 d D U P E -1
F30 F 0.4864(4) 0.5524(3) 0.1862(5) 0.096(4) Uani 0.5 1 d D U P E -1
B8 B 0.5066(6) 0.5627(5) 0.2338(14) 0.079(3) Uani 0.5 1 d D U P E -1
O1S O 0.9228(4) 0.5245(4) 0.0296(6) 0.148(4) Uani 1 1 d . U . . .
C1S C 0.9020(8) 0.5296(5) 0.0419(9) 0.138(5) Uani 1 1 d . U . . .
C2S C 0.9245(10) 0.5295(8) 0.1000(10) 0.214(9) Uani 1 1 d . U . . .
H2SA H 0.904604 0.533951 0.106181 0.321 Uiso 1 1 calc R U . . .
H2SB H 0.937433 0.507357 0.114279 0.321 Uiso 1 1 calc R U . . .
H2SC H 0.945605 0.547299 0.116323 0.321 Uiso 1 1 calc R U . . .
C3S C 0.8543(7) 0.5407(4) 0.0029(9) 0.141(5) Uani 1 1 d . U . . .
H3SA H 0.843321 0.543420 0.021618 0.211 Uiso 1 1 calc R U . . .
H3SB H 0.851914 0.562225 -0.013383 0.211 Uiso 1 1 calc R U . . .
H3SC H 0.838567 0.523084 -0.023194 0.211 Uiso 1 1 calc R U . . .
O2S O 0.3627(8) 0.5405(5) 0.5237(7) 0.238(8) Uani 1 1 d D U . . .
C4S C 0.3509(8) 0.5555(6) 0.4858(8) 0.270(11) Uani 1 1 d D U . . .
C5S C 0.3175(12) 0.5414(10) 0.4369(9) 0.356(18) Uani 1 1 d D U . . .
H5SA H 0.311368 0.556565 0.409683 0.534 Uiso 1 1 calc R U . . .
H5SB H 0.325446 0.519036 0.432808 0.534 Uiso 1 1 calc R U . . .
H5SC H 0.293048 0.539201 0.435064 0.534 Uiso 1 1 calc R U . . .
C6S C 0.3709(12) 0.5862(8) 0.4883(12) 0.305(15) Uani 1 1 d D U . . .
H6SA H 0.357147 0.594950 0.453811 0.458 Uiso 1 1 calc R U . . .
H6SB H 0.369331 0.603179 0.508475 0.458 Uiso 1 1 calc R U . . .
H6SC H 0.399746 0.581374 0.504286 0.458 Uiso 1 1 calc R U . . .
O3S O 0.6601(8) 0.6186(5) 0.3633(11) 0.243(7) Uani 1 1 d . U . . .
C7S C 0.6894(11) 0.6193(7) 0.3654(13) 0.183(6) Uani 1 1 d . U . . .
C8S C 0.7176(10) 0.5926(7) 0.3985(11) 0.194(8) Uani 1 1 d . U . . .
H8SA H 0.742007 0.593440 0.399957 0.291 Uiso 1 1 calc R U . . .
H8SB H 0.725898 0.595770 0.432731 0.291 Uiso 1 1 calc R U . . .
H8SC H 0.704123 0.570476 0.385141 0.291 Uiso 1 1 calc R U . . .
C9S C 0.7041(11) 0.6464(7) 0.3522(13) 0.217(8) Uani 1 1 d . U . . .
H9SA H 0.729454 0.639320 0.358197 0.325 Uiso 1 1 calc R U . . .
H9SB H 0.683241 0.652117 0.316226 0.325 Uiso 1 1 calc R U . . .
H9SC H 0.709665 0.666297 0.373220 0.325 Uiso 1 1 calc R U . . .
O4S O 0.8266(6) 0.6825(5) 0.5060(7) 0.195(6) Uani 1 1 d . U . . .
C10S C 0.8455(7) 0.6590(6) 0.5050(9) 0.161(6) Uani 1 1 d . U . . .
C11S C 0.8850(7) 0.6480(6) 0.5555(8) 0.165(7) Uani 1 1 d . U . . .
H11C H 0.897327 0.629185 0.549863 0.247 Uiso 1 1 calc R U . . .
H11D H 0.904296 0.667144 0.570976 0.247 Uiso 1 1 calc R U . . .
H11E H 0.879054 0.640541 0.578221 0.247 Uiso 1 1 calc R U . . .
C12S C 0.8354(7) 0.6431(6) 0.4616(9) 0.168(6) Uani 1 1 d . U . . .
H12B H 0.855451 0.625205 0.471247 0.252 Uiso 1 1 calc R U . . .
H12C H 0.807884 0.633128 0.442712 0.252 Uiso 1 1 calc R U . . .
H12D H 0.835628 0.659844 0.440032 0.252 Uiso 1 1 calc R U . . .
O5S O 0.9601(7) 0.6083(5) 1.3504(10) 0.264(9) Uani 1 1 d D U . . .
C13S C 0.9452(8) 0.6349(5) 1.3485(12) 0.221(9) Uani 1 1 d D U . . .
C14S C 0.9024(8) 0.6368(7) 1.3278(15) 0.255(11) Uani 1 1 d D U . . .
H14B H 0.895464 0.660360 1.329245 0.383 Uiso 1 1 calc R U . . .
H14C H 0.884810 0.629054 1.292356 0.383 Uiso 1 1 calc R U . . .
H14D H 0.897931 0.622302 1.347827 0.383 Uiso 1 1 calc R U . . .
C15S C 0.9709(11) 0.6645(5) 1.3734(14) 0.272(14) Uani 1 1 d D U . . .
H15C H 0.953798 0.683922 1.368063 0.408 Uiso 1 1 calc R U . . .
H15D H 0.991273 0.660062 1.409934 0.408 Uiso 1 1 calc R U . . .
H15E H 0.984983 0.669604 1.359015 0.408 Uiso 1 1 calc R U . . .
O6S O 0.5818(7) 0.6966(6) 0.1385(9) 0.164(10) Uani 0.525(13) 1 d D U P F 1
C16S C 0.5512(7) 0.6999(6) 0.0955(10) 0.134(9) Uani 0.525(13) 1 d D U P F 1
C17S C 0.5197(8) 0.6747(8) 0.0735(14) 0.165(14) Uani 0.525(13) 1 d D U P F 1
H17B H 0.496912 0.681138 0.038395 0.248 Uiso 0.525(13) 1 calc R U P F 1
H17C H 0.530861 0.652731 0.073485 0.248 Uiso 0.525(13) 1 calc R U P F 1
H17D H 0.509708 0.672903 0.093366 0.248 Uiso 0.525(13) 1 calc R U P F 1
C18S C 0.5470(9) 0.7282(6) 0.0654(11) 0.135(9) Uani 0.525(13) 1 d D U P F 1
H18A H 0.520244 0.726982 0.031460 0.202 Uiso 0.525(13) 1 calc R U P F 1
H18B H 0.548803 0.749491 0.081918 0.202 Uiso 0.525(13) 1 calc R U P F 1
H18C H 0.568984 0.727443 0.062299 0.202 Uiso 0.525(13) 1 calc R U P F 1
O7S O 0.5253(14) 0.6982(13) -0.0945(19) 0.27(2) Uiso 0.475(13) 1 d D U P F 2
C19S C 0.4980(13) 0.7120(10) -0.0978(16) 0.26(2) Uiso 0.475(13) 1 d D U P F 2
C20S C 0.4570(13) 0.7136(17) -0.1457(19) 0.24(2) Uiso 0.475(13) 1 d D U P F 2
H20B H 0.438904 0.725842 -0.141104 0.361 Uiso 0.475(13) 1 calc R U P F 2
H20C H 0.457716 0.725468 -0.170890 0.361 Uiso 0.475(13) 1 calc R U P F 2
H20D H 0.446518 0.690468 -0.157678 0.361 Uiso 0.475(13) 1 calc R U P F 2
C21S C 0.506(2) 0.727(2) -0.053(2) 0.30(3) Uiso 0.475(13) 1 d D U P F 2
H21A H 0.480235 0.737619 -0.062696 0.453 Uiso 0.475(13) 1 calc R U P F 2
H21B H 0.515312 0.710054 -0.027217 0.453 Uiso 0.475(13) 1 calc R U P F 2
H21C H 0.526724 0.745116 -0.040018 0.453 Uiso 0.475(13) 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N10 Fe1 N6 96.7(2) . . ?
N10 Fe1 N2 97.2(2) . . ?
N6 Fe1 N2 96.0(2) . . ?
N10 Fe1 N1 174.2(3) . . ?
N6 Fe1 N1 89.0(3) . . ?
N2 Fe1 N1 80.8(3) . . ?
N10 Fe1 N5 88.0(3) . . ?
N6 Fe1 N5 80.0(3) . . ?
N2 Fe1 N5 173.8(3) . . ?
N1 Fe1 N5 94.4(3) . . ?
N10 Fe1 N9 80.5(3) . . ?
N6 Fe1 N9 175.3(3) . . ?
N2 Fe1 N9 88.0(3) . . ?
N1 Fe1 N9 94.0(3) . . ?
N5 Fe1 N9 96.2(3) . . ?
C5 N1 C1 119.0(7) . . ?
C5 N1 Fe1 115.2(5) . . ?
C1 N1 Fe1 125.8(6) . . ?
N3 N2 C6 105.7(6) . . ?
N3 N2 Fe1 138.0(5) . . ?
C6 N2 Fe1 115.7(5) . . ?
C8 N3 N2 112.1(6) . . ?
C8 N3 H3A 124.0 . . ?
N2 N3 H3A 124.0 . . ?
C13 N4 C12 118.6(8) . . ?
C18 N5 C14 118.3(8) . . ?
C18 N5 Fe1 115.7(5) . . ?
C14 N5 Fe1 125.7(7) . . ?
N7 N6 C19 105.5(6) . . ?
N7 N6 Fe1 137.7(5) . . ?
C19 N6 Fe1 116.4(5) . . ?
N6 N7 C21 112.0(6) . . ?
N6 N7 H7A 124.0 . . ?
C21 N7 H7A 124.0 . . ?
C25 N8 C26 117.5(7) . . ?
C27 N9 C31 117.3(7) . . ?
C27 N9 Fe1 127.7(6) . . ?
C31 N9 Fe1 114.7(5) . . ?
N11 N10 C32 105.9(6) . . ?
N11 N10 Fe1 136.8(5) . . ?
C32 N10 Fe1 116.4(5) . . ?
N10 N11 C34 109.8(6) . . ?
N10 N11 H11A 125.1 . . ?
C34 N11 H11A 125.1 . . ?
C39 N12 C38 117.3(9) . . ?
N1 C1 C2 122.1(9) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 117.7(9) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3B 119.8 . . ?
C4 C3 H3B 119.8 . . ?
C5 C4 C3 117.1(10) . . ?
C5 C4 H4B 121.4 . . ?
C3 C4 H4B 121.4 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 C6 113.8(7) . . ?
C4 C5 C6 122.6(9) . . ?
N2 C6 C7 111.1(7) . . ?
N2 C6 C5 114.2(7) . . ?
C7 C6 C5 134.6(7) . . ?
C6 C7 C8 102.7(7) . . ?
C6 C7 H7B 128.6 . . ?
C8 C7 H7B 128.6 . . ?
N3 C8 C7 108.3(7) . . ?
N3 C8 C9 123.0(7) . . ?
C7 C8 C9 128.7(7) . . ?
C13 C9 C10 116.9(7) . . ?
C13 C9 C8 121.4(7) . . ?
C10 C9 C8 121.7(7) . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 118.0(8) . . ?
C10 C11 H11B 121.0 . . ?
C12 C11 H11B 121.0 . . ?
N4 C12 C11 122.4(8) . . ?
N4 C12 H12E 118.8 . . ?
C11 C12 H12E 118.8 . . ?
N4 C13 C9 124.2(8) . . ?
N4 C13 H13A 117.9 . . ?
C9 C13 H13A 117.9 . . ?
N5 C14 C15 120.1(10) . . ?
N5 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 122.0(9) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C17 116.9(11) . . ?
C15 C16 H16A 121.5 . . ?
C17 C16 H16A 121.5 . . ?
C18 C17 C16 117.8(12) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
N5 C18 C17 124.6(9) . . ?
N5 C18 C19 114.1(7) . . ?
C17 C18 C19 121.2(9) . . ?
N6 C19 C20 111.3(7) . . ?
N6 C19 C18 113.4(7) . . ?
C20 C19 C18 135.3(7) . . ?
C19 C20 C21 104.3(7) . . ?
C19 C20 H20A 127.9 . . ?
C21 C20 H20A 127.9 . . ?
N7 C21 C20 106.9(6) . . ?
N7 C21 C22 124.1(6) . . ?
C20 C21 C22 128.9(7) . . ?
C26 C22 C23 117.9(7) . . ?
C26 C22 C21 121.2(7) . . ?
C23 C22 C21 120.9(7) . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 117.1(8) . . ?
C23 C24 H24A 121.5 . . ?
C25 C24 H24A 121.5 . . ?
N8 C25 C24 123.7(8) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 123.2(7) . . ?
N8 C26 H26A 118.4 . . ?
C22 C26 H26A 118.4 . . ?
N9 C27 C28 123.5(9) . . ?
N9 C27 H27A 118.2 . . ?
C28 C27 H27A 118.2 . . ?
C27 C28 C29 118.1(10) . . ?
C27 C28 H28A 120.9 . . ?
C29 C28 H28A 120.9 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 H30A 120.9 . . ?
C31 C30 H30A 120.9 . . ?
N9 C31 C30 122.7(8) . . ?
N9 C31 C32 113.1(7) . . ?
C30 C31 C32 124.1(8) . . ?
N10 C32 C33 111.1(7) . . ?
N10 C32 C31 114.5(7) . . ?
C33 C32 C31 134.4(7) . . ?
C34 C33 C32 104.7(6) . . ?
C34 C33 H33A 127.7 . . ?
C32 C33 H33A 127.7 . . ?
N11 C34 C33 108.5(7) . . ?
N11 C34 C35 121.7(7) . . ?
C33 C34 C35 129.9(7) . . ?
C36 C35 C39 117.5(8) . . ?
C36 C35 C34 122.2(8) . . ?
C39 C35 C34 120.3(7) . . ?
C35 C36 C37 119.5(10) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C36 C37 C38 120.1(9) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
N12 C38 C37 121.5(9) . . ?
N12 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
N12 C39 C35 124.0(8) . . ?
N12 C39 H39A 118.0 . . ?
C35 C39 H39A 118.0 . . ?
N14 Fe2 N22 97.0(3) . . ?
N14 Fe2 N18 96.2(3) . . ?
N22 Fe2 N18 96.3(3) . . ?
N14 Fe2 N17 89.7(3) . . ?
N22 Fe2 N17 172.8(3) . . ?
N18 Fe2 N17 80.2(3) . . ?
N14 Fe2 N13 81.0(3) . . ?
N22 Fe2 N13 90.0(3) . . ?
N18 Fe2 N13 173.4(3) . . ?
N17 Fe2 N13 93.8(3) . . ?
N14 Fe2 N21 172.9(3) . . ?
N22 Fe2 N21 80.0(3) . . ?
N18 Fe2 N21 90.5(3) . . ?
N17 Fe2 N21 93.7(3) . . ?
N13 Fe2 N21 92.5(3) . . ?
C40 N13 C44 116.2(8) . . ?
C40 N13 Fe2 129.8(7) . . ?
C44 N13 Fe2 113.9(5) . . ?
C45 N14 N15 106.0(6) . . ?
C45 N14 Fe2 115.5(5) . . ?
N15 N14 Fe2 138.2(5) . . ?
C47 N15 N14 111.0(6) . . ?
C47 N15 H15B 124.5 . . ?
N14 N15 H15B 124.5 . . ?
C51 N16 C52 117.0(7) . . ?
C53 N17 C57 118.2(9) . . ?
C53 N17 Fe2 126.9(7) . . ?
C57 N17 Fe2 114.9(6) . . ?
C58 N18 N19 106.9(7) . . ?
C58 N18 Fe2 115.3(6) . . ?
N19 N18 Fe2 137.5(5) . . ?
C60 N19 N18 110.9(7) . . ?
C60 N19 H19A 124.6 . . ?
N18 N19 H19A 124.6 . . ?
C65 N20 C64 117.1(9) . . ?
C66 N21 C70 116.7(8) . . ?
C66 N21 Fe2 128.6(8) . . ?
C70 N21 Fe2 114.7(5) . . ?
C71 N22 N23 104.8(7) . . ?
C71 N22 Fe2 116.8(6) . . ?
N23 N22 Fe2 137.9(5) . . ?
C73 N23 N22 110.7(6) . . ?
C73 N23 H23B 124.6 . . ?
N22 N23 H23B 124.6 . . ?
C77 N24 C78 117.9(9) . . ?
N13 C40 C41 125.1(10) . . ?
N13 C40 H40A 117.4 . . ?
C41 C40 H40A 117.4 . . ?
C42 C41 C40 119.3(9) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C41 C42 C43 118.8(10) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.9(10) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C43 C44 N13 121.6(8) . . ?
C43 C44 C45 126.2(9) . . ?
N13 C44 C45 112.2(7) . . ?
N14 C45 C46 110.9(7) . . ?
N14 C45 C44 117.1(7) . . ?
C46 C45 C44 132.0(8) . . ?
C47 C46 C45 104.4(7) . . ?
C47 C46 H46A 127.8 . . ?
C45 C46 H46A 127.8 . . ?
N15 C47 C46 107.7(7) . . ?
N15 C47 C48 122.2(7) . . ?
C46 C47 C48 130.1(7) . . ?
C49 C48 C52 119.0(7) . . ?
C49 C48 C47 120.2(7) . . ?
C52 C48 C47 120.7(7) . . ?
C48 C49 C50 118.3(8) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
N16 C51 C50 123.5(8) . . ?
N16 C51 H51A 118.2 . . ?
C50 C51 H51A 118.2 . . ?
N16 C52 C48 122.8(8) . . ?
N16 C52 H52A 118.6 . . ?
C48 C52 H52A 118.6 . . ?
N17 C53 C54 121.9(9) . . ?
N17 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C55 C54 C53 119.1(11) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C56 C55 C54 118.6(11) . . ?
C56 C55 H55A 120.7 . . ?
C54 C55 H55A 120.7 . . ?
C55 C56 C57 119.0(10) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
N17 C57 C56 123.2(9) . . ?
N17 C57 C58 113.4(8) . . ?
C56 C57 C58 123.4(8) . . ?
N18 C58 C59 110.5(9) . . ?
N18 C58 C57 115.8(8) . . ?
C59 C58 C57 133.7(9) . . ?
C60 C59 C58 104.3(8) . . ?
C60 C59 H59A 127.9 . . ?
C58 C59 H59A 127.9 . . ?
N19 C60 C59 107.4(7) . . ?
N19 C60 C61 124.5(8) . . ?
C59 C60 C61 128.0(7) . . ?
C62 C61 C65 118.0(9) . . ?
C62 C61 C60 120.6(8) . . ?
C65 C61 C60 121.4(7) . . ?
C63 C62 C61 118.5(10) . . ?
C63 C62 H62A 120.7 . . ?
C61 C62 H62A 120.7 . . ?
C64 C63 C62 120.0(9) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 N20 123.2(10) . . ?
C63 C64 H64A 118.4 . . ?
N20 C64 H64A 118.4 . . ?
N20 C65 C61 123.0(8) . . ?
N20 C65 H65A 118.5 . . ?
C61 C65 H65A 118.5 . . ?
N21 C66 C67 123.5(12) . . ?
N21 C66 H66A 118.2 . . ?
C67 C66 H66A 118.2 . . ?
C68 C67 C66 120.1(11) . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C67 C68 C69 119.2(10) . . ?
C67 C68 H68A 120.4 . . ?
C69 C68 H68A 120.4 . . ?
C70 C69 C68 118.4(12) . . ?
C70 C69 H69A 120.8 . . ?
C68 C69 H69A 120.8 . . ?
N21 C70 C69 122.0(9) . . ?
N21 C70 C71 113.7(7) . . ?
C69 C70 C71 124.2(10) . . ?
N22 C71 C72 111.8(8) . . ?
N22 C71 C70 114.3(8) . . ?
C72 C71 C70 133.9(8) . . ?
C73 C72 C71 105.5(8) . . ?
C73 C72 H72A 127.2 . . ?
C71 C72 H72A 127.2 . . ?
N23 C73 C72 107.2(9) . . ?
N23 C73 C74 120.7(7) . . ?
C72 C73 C74 132.0(9) . . ?
C78 C74 C75 116.6(9) . . ?
C78 C74 C73 124.2(8) . . ?
C75 C74 C73 119.1(9) . . ?
C76 C75 C74 119.3(11) . . ?
C76 C75 H75A 120.4 . . ?
C74 C75 H75A 120.4 . . ?
C75 C76 C77 119.2(11) . . ?
C75 C76 H76A 120.4 . . ?
C77 C76 H76A 120.4 . . ?
N24 C77 C76 121.7(12) . . ?
N24 C77 H77A 119.2 . . ?
C76 C77 H77A 119.2 . . ?
N24 C78 C74 125.4(8) . . ?
N24 C78 H78A 117.3 . . ?
C74 C78 H78A 117.3 . . ?
N29 Fe3 N34 170.7(9) . . ?
N29 Fe3 N30 79.2(8) . . ?
N34 Fe3 N30 94.6(8) . . ?
N29 Fe3 N25 94.0(9) . . ?
N34 Fe3 N25 92.9(8) . . ?
N30 Fe3 N25 170.8(9) . . ?
N29 Fe3 N26 87.1(13) . . ?
N34 Fe3 N26 100.5(13) . . ?
N30 Fe3 N26 95.3(9) . . ?
N25 Fe3 N26 78.1(8) . . ?
N29 Fe3 N33 93.8(8) . . ?
N34 Fe3 N33 79.5(8) . . ?
N30 Fe3 N33 93.2(8) . . ?
N25 Fe3 N33 93.5(7) . . ?
N26 Fe3 N33 171.5(8) . . ?
C83 N25 C79 113(2) . . ?
C83 N25 Fe3 120.1(17) . . ?
C79 N25 Fe3 126.7(17) . . ?
C84 N26 N27 111(2) . . ?
C84 N26 Fe3 112(2) . . ?
N27 N26 Fe3 137.3(17) . . ?
N26 N27 C86 110(2) . . ?
N26 N27 H27B 124.8 . . ?
C86 N27 H27B 124.8 . . ?
C90 N28 C91 118(4) . . ?
C96 N29 C92 111(2) . . ?
C96 N29 Fe3 118.7(16) . . ?
C92 N29 Fe3 129.6(19) . . ?
N31 N30 C97 106.0(18) . . ?
N31 N30 Fe3 138.6(16) . . ?
C97 N30 Fe3 115.2(15) . . ?
N30 N31 C99 113(2) . . ?
N30 N31 H31A 123.4 . . ?
C99 N31 H31A 123.4 . . ?
C104 N32 C103 119(2) . . ?
C105 N33 C109 119.6(19) . . ?
C105 N33 Fe3 127.8(18) . . ?
C109 N33 Fe3 112.6(13) . . ?
N35 N34 C110 104.2(18) . . ?
N35 N34 Fe3 139.4(16) . . ?
C110 N34 Fe3 115.6(17) . . ?
C112 N35 N34 112(2) . . ?
C112 N35 H35A 124.1 . . ?
N34 N35 H35A 124.1 . . ?
C80 C79 N25 120(2) . . ?
C80 C79 H79A 119.8 . . ?
N25 C79 H79A 119.8 . . ?
C81 C80 C79 119(3) . . ?
C81 C80 H80A 120.6 . . ?
C79 C80 H80A 120.6 . . ?
C80 C81 C82 126(2) . . ?
C80 C81 H81A 117.2 . . ?
C82 C81 H81A 117.2 . . ?
C83 C82 C81 109(3) . . ?
C83 C82 H82A 125.7 . . ?
C81 C82 H82A 125.7 . . ?
N25 C83 C82 132(3) . . ?
N25 C83 C84 108(2) . . ?
C82 C83 C84 120(2) . . ?
N26 C84 C85 105(3) . . ?
N26 C84 C83 122(3) . . ?
C85 C84 C83 132(3) . . ?
C86 C85 C84 109(3) . . ?
C86 C85 H85A 125.7 . . ?
C84 C85 H85A 125.7 . . ?
C85 C86 N27 105(3) . . ?
C85 C86 C87 129(3) . . ?
N27 C86 C87 125(2) . . ?
C88 C87 C91 129(3) . . ?
C88 C87 C86 119(3) . . ?
C91 C87 C86 112(3) . . ?
C87 C88 C89 116(3) . . ?
C87 C88 H88A 122.2 . . ?
C89 C88 H88A 122.2 . . ?
C90 C89 C88 118(3) . . ?
C90 C89 H89A 120.9 . . ?
C88 C89 H89A 120.9 . . ?
N28 C90 C89 122(3) . . ?
N28 C90 H90A 118.8 . . ?
C89 C90 H90A 118.8 . . ?
C87 C91 N28 117(4) . . ?
C87 C91 H91A 121.7 . . ?
N28 C91 H91A 121.7 . . ?
C93 C92 N29 121(3) . . ?
C93 C92 H92A 119.3 . . ?
N29 C92 H92A 119.3 . . ?
C94 C93 C92 126(3) . . ?
C94 C93 H93A 117.1 . . ?
C92 C93 H93A 117.1 . . ?
C93 C94 C95 118(3) . . ?
C93 C94 H94A 120.8 . . ?
C95 C94 H94A 120.8 . . ?
C96 C95 C94 109(2) . . ?
C96 C95 H95A 125.6 . . ?
C94 C95 H95A 125.6 . . ?
N29 C96 C95 132(2) . . ?
N29 C96 C97 113(2) . . ?
C95 C96 C97 115(3) . . ?
N30 C97 C98 111(2) . . ?
N30 C97 C96 113(2) . . ?
C98 C97 C96 135(2) . . ?
C99 C98 C97 105(2) . . ?
C99 C98 H98A 127.6 . . ?
C97 C98 H98A 127.6 . . ?
C98 C99 N31 105(2) . . ?
C98 C99 C100 129(2) . . ?
N31 C99 C100 126(2) . . ?
C101 C100 C99 121(3) . . ?
C101 C100 C104 118(2) . . ?
C99 C100 C104 120(2) . . ?
C100 C101 C102 121(3) . . ?
C100 C101 H10B 119.3 . . ?
C102 C101 H10B 119.3 . . ?
C103 C102 C101 118(2) . . ?
C103 C102 H10C 120.8 . . ?
C101 C102 H10C 120.8 . . ?
C102 C103 N32 122(2) . . ?
C102 C103 H10D 118.9 . . ?
N32 C103 H10D 118.9 . . ?
N32 C104 C100 121(3) . . ?
N32 C104 H10E 119.6 . . ?
C100 C104 H10E 119.6 . . ?
N33 C105 C106 123(2) . . ?
N33 C105 H10F 118.3 . . ?
C106 C105 H10F 118.3 . . ?
C107 C106 C105 117(2) . . ?
C107 C106 H10G 121.3 . . ?
C105 C106 H10G 121.3 . . ?
C108 C107 C106 121(2) . . ?
C108 C107 H10H 119.3 . . ?
C106 C107 H10H 119.3 . . ?
C107 C108 C109 115(2) . . ?
C107 C108 H10I 122.4 . . ?
C109 C108 H10I 122.4 . . ?
N33 C109 C110 119.3(19) . . ?
N33 C109 C108 122.5(19) . . ?
C110 C109 C108 117(2) . . ?
C111 C110 N34 110(2) . . ?
C111 C110 C109 138(2) . . ?
N34 C110 C109 112(2) . . ?
C112 C111 C110 106(2) . . ?
C112 C111 H11F 127.2 . . ?
C110 C111 H11F 127.2 . . ?
N35 C112 C111 108(2) . . ?
N35 C112 C113 123(2) . . ?
C111 C112 C113 128(2) . . ?
C114 C113 C117 120.0 . . ?
C114 C113 C112 118.0(14) . . ?
C117 C113 C112 122.0(14) . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H11G 120.0 . . ?
C113 C114 H11G 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H11H 120.0 . . ?
C116 C115 H11H 120.0 . . ?
N36 C116 C115 120.0 . . ?
N36 C116 H11I 120.0 . . ?
C115 C116 H11I 120.0 . . ?
C117 N36 C116 120.0 . . ?
N36 C117 C113 120.0 . . ?
N36 C117 H11J 120.0 . . ?
C113 C117 H11J 120.0 . . ?
N126 Fe13 N134 93.4(16) . . ?
N126 Fe13 N130 96.8(9) . . ?
N134 Fe13 N130 97.1(9) . . ?
N126 Fe13 N133 171.0(12) . . ?
N134 Fe13 N133 79.6(9) . . ?
N130 Fe13 N133 89.7(9) . . ?
N126 Fe13 N125 81.5(9) . . ?
N134 Fe13 N125 87.4(9) . . ?
N130 Fe13 N125 175.2(10) . . ?
N133 Fe13 N125 92.6(9) . . ?
N126 Fe13 N129 92.8(15) . . ?
N134 Fe13 N129 173.6(11) . . ?
N130 Fe13 N129 80.3(9) . . ?
N133 Fe13 N129 94.4(10) . . ?
N125 Fe13 N129 95.3(10) . . ?
C179 N125 C183 116(2) . . ?
C179 N125 Fe13 130.6(18) . . ?
C183 N125 Fe13 113.3(14) . . ?
N127 N126 C184 101(2) . . ?
N127 N126 Fe13 139(2) . . ?
C184 N126 Fe13 118(2) . . ?
C186 N127 N126 111(2) . . ?
C186 N127 H12A 124.3 . . ?
N126 N127 H12A 124.3 . . ?
C191 N128 C190 117(5) . . ?
C192 N129 C196 114(2) . . ?
C192 N129 Fe13 130(2) . . ?
C196 N129 Fe13 115.5(17) . . ?
C197 N130 N131 106.2(18) . . ?
C197 N130 Fe13 115.0(17) . . ?
N131 N130 Fe13 138.1(16) . . ?
C199 N131 N130 111(2) . . ?
C199 N131 H13B 124.3 . . ?
N130 N131 H13B 124.3 . . ?
C203 N132 C204 117(3) . . ?
C209 N133 C205 115(2) . . ?
C209 N133 Fe13 119.0(14) . . ?
C205 N133 Fe13 125.8(16) . . ?
C210 N134 N135 102.3(19) . . ?
C210 N134 Fe13 117.1(16) . . ?
N135 N134 Fe13 139.7(18) . . ?
C212 N135 N134 112(2) . . ?
C212 N135 H13K 123.9 . . ?
N134 N135 H13K 123.9 . . ?
N125 C179 C180 122(3) . . ?
N125 C179 H17E 119.1 . . ?
C180 C179 H17E 119.1 . . ?
C181 C180 C179 122(3) . . ?
C181 C180 H18D 119.0 . . ?
C179 C180 H18D 119.0 . . ?
C180 C181 C182 123(3) . . ?
C180 C181 H18E 118.6 . . ?
C182 C181 H18E 118.6 . . ?
C181 C182 C183 113(2) . . ?
C181 C182 H18F 123.5 . . ?
C183 C182 H18F 123.5 . . ?
N125 C183 C184 115(2) . . ?
N125 C183 C182 123(2) . . ?
C184 C183 C182 122(3) . . ?
C185 C184 C183 132(4) . . ?
C185 C184 N126 116(3) . . ?
C183 C184 N126 111(3) . . ?
C184 C185 C186 101(3) . . ?
C184 C185 H18G 129.7 . . ?
C186 C185 H18G 129.7 . . ?
N127 C186 C187 119(3) . . ?
N127 C186 C185 111(3) . . ?
C187 C186 C185 129(3) . . ?
C191 C187 C186 133(3) . . ?
C191 C187 C188 109(3) . . ?
C186 C187 C188 119(3) . . ?
C189 C188 C187 119(3) . . ?
C189 C188 H18H 120.3 . . ?
C187 C188 H18H 120.3 . . ?
C190 C189 C188 119(3) . . ?
C190 C189 H18I 120.5 . . ?
C188 C189 H18I 120.5 . . ?
C189 C190 N128 125(4) . . ?
C189 C190 H19B 117.6 . . ?
N128 C190 H19B 117.6 . . ?
N128 C191 C187 130(4) . . ?
N128 C191 H19C 114.9 . . ?
C187 C191 H19C 114.9 . . ?
C193 C192 N129 130(2) . . ?
C193 C192 H19D 115.2 . . ?
N129 C192 H19D 115.2 . . ?
C192 C193 C194 112(3) . . ?
C192 C193 H19E 124.0 . . ?
C194 C193 H19E 124.0 . . ?
C195 C194 C193 122(2) . . ?
C195 C194 H19F 119.2 . . ?
C193 C194 H19F 119.2 . . ?
C194 C195 C196 118(2) . . ?
C194 C195 H19G 121.0 . . ?
C196 C195 H19G 121.0 . . ?
C195 C196 N129 124(2) . . ?
C195 C196 C197 125(2) . . ?
N129 C196 C197 111(2) . . ?
N130 C197 C198 108(2) . . ?
N130 C197 C196 117(2) . . ?
C198 C197 C196 134(2) . . ?
C199 C198 C197 106(2) . . ?
C199 C198 H19H 126.8 . . ?
C197 C198 H19H 126.8 . . ?
C198 C199 N131 108(2) . . ?
C198 C199 C200 130(2) . . ?
N131 C199 C200 122(3) . . ?
C204 C200 C201 117(2) . . ?
C204 C200 C199 122(2) . . ?
C201 C200 C199 121(3) . . ?
C200 C201 C202 117(2) . . ?
C200 C201 H20E 121.5 . . ?
C202 C201 H20E 121.5 . . ?
C203 C202 C201 119(3) . . ?
C203 C202 H20F 120.6 . . ?
C201 C202 H20F 120.6 . . ?
N132 C203 C202 125(3) . . ?
N132 C203 H20G 117.6 . . ?
C202 C203 H20G 117.6 . . ?
C200 C204 N132 125(3) . . ?
C200 C204 H20H 117.3 . . ?
N132 C204 H20H 117.3 . . ?
C206 C205 N133 118(2) . . ?
C206 C205 H20I 121.1 . . ?
N133 C205 H20I 121.1 . . ?
C207 C206 C205 124(2) . . ?
C207 C206 H20J 118.1 . . ?
C205 C206 H20J 118.1 . . ?
C206 C207 C208 123(2) . . ?
C206 C207 H20K 118.6 . . ?
C208 C207 H20K 118.6 . . ?
C209 C208 C207 112(3) . . ?
C209 C208 H20L 124.0 . . ?
C207 C208 H20L 124.0 . . ?
N133 C209 C208 127(2) . . ?
N133 C209 C210 108(2) . . ?
C208 C209 C210 124(2) . . ?
N134 C210 C211 113(2) . . ?
N134 C210 C209 115(2) . . ?
C211 C210 C209 131(3) . . ?
C212 C211 C210 103(2) . . ?
C212 C211 H21D 128.3 . . ?
C210 C211 H21D 128.3 . . ?
N135 C212 C211 109(2) . . ?
N135 C212 C213 120(3) . . ?
C211 C212 C213 131(3) . . ?
C214 C213 C217 120.0 . . ?
C214 C213 C212 126.4(17) . . ?
C217 C213 C212 112.7(17) . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H21E 120.0 . . ?
C213 C214 H21E 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H21F 120.0 . . ?
C216 C215 H21F 120.0 . . ?
N136 C216 C215 120.0 . . ?
N136 C216 H21G 120.0 . . ?
C215 C216 H21G 120.0 . . ?
C216 N136 C217 120.0 . . ?
N136 C217 C213 120.0 . . ?
N136 C217 H21H 120.0 . . ?
C213 C217 H21H 120.0 . . ?
N38 Fe4 N46 97.0(7) . . ?
N38 Fe4 N42 93.2(8) . . ?
N46 Fe4 N42 95.5(8) . . ?
N38 Fe4 N45 174.1(7) . . ?
N46 Fe4 N45 81.3(6) . . ?
N42 Fe4 N45 92.6(8) . . ?
N38 Fe4 N41 87.7(7) . . ?
N46 Fe4 N41 174.7(7) . . ?
N42 Fe4 N41 81.7(8) . . ?
N45 Fe4 N41 94.2(6) . . ?
N38 Fe4 N37 79.9(8) . . ?
N46 Fe4 N37 88.5(9) . . ?
N42 Fe4 N37 172.4(9) . . ?
N45 Fe4 N37 94.4(7) . . ?
N41 Fe4 N37 94.8(8) . . ?
C122 N37 C118 116.8(18) . . ?
C122 N37 Fe4 117.0(12) . . ?
C118 N37 Fe4 126.2(16) . . ?
C123 N38 N39 104.7(17) . . ?
C123 N38 Fe4 114.4(14) . . ?
N39 N38 Fe4 140.9(16) . . ?
C125 N39 N38 113(2) . . ?
C125 N39 H39E 123.7 . . ?
N38 N39 H39E 123.7 . . ?
C135 N41 C131 119.6(17) . . ?
C135 N41 Fe4 114.0(13) . . ?
C131 N41 Fe4 126.2(14) . . ?
N43 N42 C136 103.9(15) . . ?
N43 N42 Fe4 139.7(17) . . ?
C136 N42 Fe4 114.6(13) . . ?
N42 N43 C138 111.8(17) . . ?
N42 N43 H43B 124.1 . . ?
C138 N43 H43B 124.1 . . ?
C143 N44 C142 118(3) . . ?
C144 N45 C148 117.4(15) . . ?
C144 N45 Fe4 127.5(13) . . ?
C148 N45 Fe4 114.7(10) . . ?
N47 N46 C149 106.9(18) . . ?
N47 N46 Fe4 136.6(16) . . ?
C149 N46 Fe4 115.7(13) . . ?
N46 N47 C151 111.0(17) . . ?
N46 N47 H47A 124.5 . . ?
C151 N47 H47A 124.5 . . ?
C156 N48 C155 115(3) . . ?
C119 C118 N37 120(2) . . ?
C119 C118 H11K 119.8 . . ?
N37 C118 H11K 119.8 . . ?
C120 C119 C118 124(3) . . ?
C120 C119 H11L 117.8 . . ?
C118 C119 H11L 117.8 . . ?
C119 C120 C121 116(2) . . ?
C119 C120 H12F 121.8 . . ?
C121 C120 H12F 121.8 . . ?
C122 C121 C120 117(2) . . ?
C122 C121 H12G 121.3 . . ?
C120 C121 H12G 121.3 . . ?
N37 C122 C121 124.4(18) . . ?
N37 C122 C123 110.9(17) . . ?
C121 C122 C123 125(2) . . ?
N38 C123 C124 110.5(17) . . ?
N38 C123 C122 118(2) . . ?
C124 C123 C122 131.9(19) . . ?
C125 C124 C123 104.2(18) . . ?
C125 C124 H12H 127.9 . . ?
C123 C124 H12H 127.9 . . ?
N39 C125 C124 107.6(18) . . ?
N39 C125 C126 123.0(19) . . ?
C124 C125 C126 128(2) . . ?
C127 C126 C130 120.0 . . ?
C127 C126 C125 118.9(13) . . ?
C130 C126 C125 121.0(13) . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H12I 120.0 . . ?
C128 C127 H12I 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H12J 120.0 . . ?
C127 C128 H12J 120.0 . . ?
N40 C129 C128 120.0 . . ?
N40 C129 H12K 120.0 . . ?
C128 C129 H12K 120.0 . . ?
C129 N40 C130 120.0 . . ?
N40 C130 C126 120.0 . . ?
N40 C130 H13C 120.0 . . ?
C126 C130 H13C 120.0 . . ?
C132 C131 N41 124(2) . . ?
C132 C131 H13E 118.0 . . ?
N41 C131 H13E 118.0 . . ?
C131 C132 C133 116(2) . . ?
C131 C132 H13F 121.8 . . ?
C133 C132 H13F 121.8 . . ?
C134 C133 C132 123(2) . . ?
C134 C133 H13G 118.5 . . ?
C132 C133 H13G 118.5 . . ?
C133 C134 C135 112(2) . . ?
C133 C134 H13H 123.8 . . ?
C135 C134 H13H 123.8 . . ?
N41 C135 C134 124.3(19) . . ?
N41 C135 C136 117(2) . . ?
C134 C135 C136 118(2) . . ?
C137 C136 N42 112.8(17) . . ?
C137 C136 C135 136(2) . . ?
N42 C136 C135 110.7(18) . . ?
C136 C137 C138 106.3(19) . . ?
C136 C137 H13I 126.9 . . ?
C138 C137 H13I 126.9 . . ?
N43 C138 C137 104.8(17) . . ?
N43 C138 C139 120.9(18) . . ?
C137 C138 C139 133(2) . . ?
C143 C139 C140 120(2) . . ?
C143 C139 C138 124(2) . . ?
C140 C139 C138 115.6(19) . . ?
C141 C140 C139 116(2) . . ?
C141 C140 H14E 121.8 . . ?
C139 C140 H14E 121.8 . . ?
C140 C141 C142 122(2) . . ?
C140 C141 H14F 119.2 . . ?
C142 C141 H14F 119.2 . . ?
N44 C142 C141 119(2) . . ?
N44 C142 H14G 120.6 . . ?
C141 C142 H14G 120.6 . . ?
N44 C143 C139 125(3) . . ?
N44 C143 H14H 117.4 . . ?
C139 C143 H14H 117.4 . . ?
N45 C144 C145 123.2(19) . . ?
N45 C144 H14I 118.4 . . ?
C145 C144 H14I 118.4 . . ?
C146 C145 C144 119.1(17) . . ?
C146 C145 H14J 120.5 . . ?
C144 C145 H14J 120.5 . . ?
C145 C146 C147 120.2(17) . . ?
C145 C146 H14K 119.9 . . ?
C147 C146 H14K 119.9 . . ?
C148 C147 C146 115.1(19) . . ?
C148 C147 H14L 122.5 . . ?
C146 C147 H14L 122.5 . . ?
N45 C148 C147 124.5(16) . . ?
N45 C148 C149 114.0(15) . . ?
C147 C148 C149 121.4(17) . . ?
N46 C149 C150 110.2(16) . . ?
N46 C149 C148 113.5(18) . . ?
C150 C149 C148 136(2) . . ?
C149 C150 C151 105(2) . . ?
C149 C150 H15F 127.4 . . ?
C151 C150 H15F 127.4 . . ?
N47 C151 C150 106.6(19) . . ?
N47 C151 C152 124(3) . . ?
C150 C151 C152 129(3) . . ?
C156 C152 C151 126(4) . . ?
C156 C152 C153 116(3) . . ?
C151 C152 C153 117(3) . . ?
C154 C153 C152 117(3) . . ?
C154 C153 H15G 121.5 . . ?
C152 C153 H15G 121.5 . . ?
C153 C154 C155 121(4) . . ?
C153 C154 H15H 119.6 . . ?
C155 C154 H15H 119.6 . . ?
N48 C155 C154 125(3) . . ?
N48 C155 H15I 117.3 . . ?
C154 C155 H15I 117.3 . . ?
C152 C156 N48 125(4) . . ?
C152 C156 H15J 117.4 . . ?
N48 C156 H15J 117.4 . . ?
N142 Fe14 N138 95.7(8) . . ?
N142 Fe14 N137 172.1(9) . . ?
N138 Fe14 N137 80.5(9) . . ?
N142 Fe14 N146 98.8(9) . . ?
N138 Fe14 N146 95.3(9) . . ?
N137 Fe14 N146 88.4(8) . . ?
N142 Fe14 N145 89.8(8) . . ?
N138 Fe14 N145 173.3(8) . . ?
N137 Fe14 N145 94.5(8) . . ?
N146 Fe14 N145 80.1(7) . . ?
N142 Fe14 N141 80.8(8) . . ?
N138 Fe14 N141 89.4(9) . . ?
N137 Fe14 N141 92.2(8) . . ?
N146 Fe14 N141 175.3(8) . . ?
N145 Fe14 N141 95.2(7) . . ?
C222 N137 C218 118(2) . . ?
C222 N137 Fe14 117.7(14) . . ?
C218 N137 Fe14 123.9(17) . . ?
C223 N138 N139 104.0(19) . . ?
C223 N138 Fe14 115.7(17) . . ?
N139 N138 Fe14 139.7(17) . . ?
N138 N139 C225 114(2) . . ?
N138 N139 H13J 123.0 . . ?
C225 N139 H13J 123.0 . . ?
C235 N141 C231 118(2) . . ?
C235 N141 Fe14 115.8(13) . . ?
C231 N141 Fe14 125.7(18) . . ?
N143 N142 C236 100.4(17) . . ?
N143 N142 Fe14 139.5(17) . . ?
C236 N142 Fe14 119.0(16) . . ?
N142 N143 C238 117(2) . . ?
N142 N143 H14N 121.5 . . ?
C238 N143 H14N 121.5 . . ?
C242 N144 C243 121(3) . . ?
C244 N145 C248 118.4(16) . . ?
C244 N145 Fe14 126.2(14) . . ?
C248 N145 Fe14 115.1(12) . . ?
N147 N146 C249 104(2) . . ?
N147 N146 Fe14 139.7(18) . . ?
C249 N146 Fe14 115.5(15) . . ?
C251 N147 N146 113(2) . . ?
C251 N147 H14P 123.7 . . ?
N146 N147 H14P 123.7 . . ?
C256 N148 C255 120(4) . . ?
N137 C218 C219 121(2) . . ?
N137 C218 H21I 119.7 . . ?
C219 C218 H21I 119.7 . . ?
C220 C219 C218 118(2) . . ?
C220 C219 H21J 121.1 . . ?
C218 C219 H21J 121.1 . . ?
C221 C220 C219 119(3) . . ?
C221 C220 H22A 120.7 . . ?
C219 C220 H22A 120.7 . . ?
C222 C221 C220 122(3) . . ?
C222 C221 H22B 119.0 . . ?
C220 C221 H22B 119.0 . . ?
C221 C222 N137 122(3) . . ?
C221 C222 C223 129(3) . . ?
N137 C222 C223 109(2) . . ?
N138 C223 C224 114(2) . . ?
N138 C223 C222 116(2) . . ?
C224 C223 C222 130(2) . . ?
C225 C224 C223 102(2) . . ?
C225 C224 H22C 129.0 . . ?
C223 C224 H22C 129.0 . . ?
N139 C225 C224 106(2) . . ?
N139 C225 C226 123(2) . . ?
C224 C225 C226 131(3) . . ?
C230 C226 C227 115(2) . . ?
C230 C226 C225 124(2) . . ?
C227 C226 C225 120(2) . . ?
C228 C227 C226 117(2) . . ?
C228 C227 H22D 121.7 . . ?
C226 C227 H22D 121.7 . . ?
C227 C228 C229 124(2) . . ?
C227 C228 H22E 118.2 . . ?
C229 C228 H22E 118.2 . . ?
N140 C229 C228 120(2) . . ?
N140 C229 H22F 120.1 . . ?
C228 C229 H22F 120.1 . . ?
C229 N140 C230 115.7(19) . . ?
N140 C230 C226 129(2) . . ?
N140 C230 H23F 115.4 . . ?
C226 C230 H23F 115.4 . . ?
N141 C231 C232 122(2) . . ?
N141 C231 H23G 119.2 . . ?
C232 C231 H23G 119.2 . . ?
C231 C232 C233 119(2) . . ?
C231 C232 H23H 120.7 . . ?
C233 C232 H23H 120.7 . . ?
C234 C233 C232 119(2) . . ?
C234 C233 H23I 120.4 . . ?
C232 C233 H23I 120.4 . . ?
C233 C234 C235 116(3) . . ?
C233 C234 H23J 122.0 . . ?
C235 C234 H23J 122.0 . . ?
N141 C235 C234 125.7(19) . . ?
N141 C235 C236 115.4(19) . . ?
C234 C235 C236 119(2) . . ?
C237 C236 N142 112.0(19) . . ?
C237 C236 C235 139(2) . . ?
N142 C236 C235 109(2) . . ?
C236 C237 C238 108(2) . . ?
C236 C237 H23K 126.0 . . ?
C238 C237 H23K 126.0 . . ?
N143 C238 C237 102.4(19) . . ?
N143 C238 C239 125(2) . . ?
C237 C238 C239 133(2) . . ?
C240 C239 C243 124(2) . . ?
C240 C239 C238 118(2) . . ?
C243 C239 C238 118(3) . . ?
C239 C240 C241 116(2) . . ?
C239 C240 H24B 121.9 . . ?
C241 C240 H24B 121.9 . . ?
C240 C241 C242 121(2) . . ?
C240 C241 H24C 119.6 . . ?
C242 C241 H24C 119.6 . . ?
N144 C242 C241 120(2) . . ?
N144 C242 H24D 119.8 . . ?
C241 C242 H24D 119.8 . . ?
N144 C243 C239 118(3) . . ?
N144 C243 H24E 121.0 . . ?
C239 C243 H24E 121.0 . . ?
N145 C244 C245 120.8(19) . . ?
N145 C244 H24F 119.6 . . ?
C245 C244 H24F 119.6 . . ?
C246 C245 C244 120(2) . . ?
C246 C245 H24G 119.8 . . ?
C244 C245 H24G 119.8 . . ?
C245 C246 C247 120.4(19) . . ?
C245 C246 H24H 119.8 . . ?
C247 C246 H24H 119.8 . . ?
C246 C247 C248 117(2) . . ?
C246 C247 H24I 121.3 . . ?
C248 C247 H24I 121.3 . . ?
N145 C248 C247 122.2(18) . . ?
N145 C248 C249 113.3(17) . . ?
C247 C248 C249 124(2) . . ?
N146 C249 C250 111.2(18) . . ?
N146 C249 C248 114.9(19) . . ?
C250 C249 C248 133.9(19) . . ?
C251 C250 C249 103(2) . . ?
C251 C250 H25B 128.3 . . ?
C249 C250 H25B 128.3 . . ?
N147 C251 C250 109(3) . . ?
N147 C251 C252 121(3) . . ?
C250 C251 C252 130(3) . . ?
C253 C252 C256 119(4) . . ?
C253 C252 C251 126(4) . . ?
C256 C252 C251 114(4) . . ?
C252 C253 C254 121(4) . . ?
C252 C253 H25C 119.7 . . ?
C254 C253 H25C 119.7 . . ?
C255 C254 C253 118(4) . . ?
C255 C254 H25D 120.8 . . ?
C253 C254 H25D 120.8 . . ?
N148 C255 C254 119(4) . . ?
N148 C255 H25E 120.4 . . ?
C254 C255 H25E 120.4 . . ?
N148 C256 C252 122(4) . . ?
N148 C256 H25F 119.1 . . ?
C252 C256 H25F 119.1 . . ?
Cl3 Fe5 Cl2 109.68(9) . . ?
Cl3 Fe5 Cl1 109.36(10) . . ?
Cl2 Fe5 Cl1 109.47(10) . . ?
Cl3 Fe5 Cl4 109.36(9) . . ?
Cl2 Fe5 Cl4 109.47(10) . . ?
Cl1 Fe5 Cl4 109.49(10) . . ?
Cl6 Fe6 Cl6 109.9(3) . 2_755 ?
Cl6 Fe6 Cl5B 85(4) . 2_755 ?
Cl6 Fe6 Cl5B 123(2) 2_755 2_755 ?
Cl6 Fe6 Cl5B 123(2) . . ?
Cl6 Fe6 Cl5B 85(4) 2_755 . ?
Cl5B Fe6 Cl5B 133(6) 2_755 . ?
Cl6 Fe6 Cl5A 108.4(2) . . ?
Cl6 Fe6 Cl5A 109.8(4) 2_755 . ?
Cl6 Fe6 Cl5A 109.8(4) . 2_755 ?
Cl6 Fe6 Cl5A 108.4(2) 2_755 2_755 ?
Cl5A Fe6 Cl5A 110.5(5) . 2_755 ?
F4 B1 F2 111.3(11) . . ?
F4 B1 F3 111.1(10) . . ?
F2 B1 F3 107.4(10) . . ?
F4 B1 F1 110.2(9) . . ?
F2 B1 F1 107.3(11) . . ?
F3 B1 F1 109.4(10) . . ?
F8 B2 F6 110.8(13) . . ?
F8 B2 F5 110.5(13) . . ?
F6 B2 F5 109.0(13) . . ?
F8 B2 F7 108.6(13) . . ?
F6 B2 F7 108.9(13) . . ?
F5 B2 F7 108.9(13) . . ?
F58 B12 F57 111.9(12) . . ?
F58 B12 F55 110.3(12) . . ?
F57 B12 F55 108.5(12) . . ?
F58 B12 F56 110.4(12) . . ?
F57 B12 F56 106.6(12) . . ?
F55 B12 F56 109.0(12) . . ?
F9 B3 F10 112.6(13) . . ?
F9 B3 F11 108.7(12) . . ?
F10 B3 F11 110.5(13) . . ?
F9 B3 F12 110.7(13) . . ?
F10 B3 F12 106.6(12) . . ?
F11 B3 F12 107.6(13) . . ?
F16 B5 F18 112.4(8) . . ?
F16 B5 F15 109.6(8) . . ?
F18 B5 F15 109.8(8) . . ?
F16 B5 F17 107.9(8) . . ?
F18 B5 F17 109.5(8) . . ?
F15 B5 F17 107.5(9) . . ?
F22 B6 F20 110.2(12) . . ?
F22 B6 F19 109.5(12) . . ?
F20 B6 F19 110.2(12) . . ?
F22 B6 F21 108.5(12) . . ?
F20 B6 F21 109.9(12) . . ?
F19 B6 F21 108.5(12) . . ?
F23 B7 F26 113.4(10) . . ?
F23 B7 F25 109.7(8) . . ?
F26 B7 F25 111.6(10) . . ?
F23 B7 F24 108.0(10) . . ?
F26 B7 F24 105.4(8) . . ?
F25 B7 F24 108.5(9) . . ?
F30 B8 F29 113.9(19) . . ?
F30 B8 F27 109.8(18) . . ?
F29 B8 F27 108(2) . . ?
F30 B8 F28 110.9(18) . . ?
F29 B8 F28 106.4(18) . . ?
F27 B8 F28 107.2(19) . . ?
O1S C1S C2S 116(2) . . ?
O1S C1S C3S 124(2) . . ?
C2S C1S C3S 119.8(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C4S C6S 120.7(17) . . ?
O2S C4S C5S 119.1(17) . . ?
C6S C4S C5S 120.1(19) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3S C7S C9S 128(3) . . ?
O3S C7S C8S 110(3) . . ?
C9S C7S C8S 119(3) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C9S H9SA 109.5 . . ?
C7S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C7S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O4S C10S C12S 126(2) . . ?
O4S C10S C11S 117(2) . . ?
C12S C10S C11S 117.2(18) . . ?
C10S C11S H11C 109.5 . . ?
C10S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C10S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C10S C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C10S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
O5S C13S C15S 120.2(19) . . ?
O5S C13S C14S 120.6(17) . . ?
C15S C13S C14S 119(2) . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C13S C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C13S C15S H15C 109.5 . . ?
C13S C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
C13S C15S H15E 109.5 . . ?
H15C C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
O6S C16S C17S 119.7(17) . . ?
O6S C16S C18S 120.2(16) . . ?
C17S C16S C18S 120.0(18) . . ?
C16S C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C16S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
C16S C18S H18A 109.5 . . ?
C16S C18S H18B 109.5 . . ?
H18A C18S H18B 109.5 . . ?
C16S C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
O7S C19S C20S 121.1(18) . . ?
O7S C19S C21S 120.0(18) . . ?
C20S C19S C21S 118.9(19) . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C19S C20S H20D 109.5 . . ?
H20B C20S H20D 109.5 . . ?
H20C C20S H20D 109.5 . . ?
C19S C21S H21A 109.5 . . ?
C19S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C19S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
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 N10 1.964(6) . ?
Fe1 N6 1.975(7) . ?
Fe1 N2 1.977(7) . ?
Fe1 N1 2.016(7) . ?
Fe1 N5 2.016(7) . ?
Fe1 N9 2.030(7) . ?
N1 C5 1.353(12) . ?
N1 C1 1.367(11) . ?
N2 N3 1.342(8) . ?
N2 C6 1.362(10) . ?
N3 C8 1.340(10) . ?
N3 H3A 0.8800 . ?
N4 C13 1.320(11) . ?
N4 C12 1.374(12) . ?
N5 C18 1.344(12) . ?
N5 C14 1.373(11) . ?
N6 N7 1.345(8) . ?
N6 C19 1.367(10) . ?
N7 C21 1.371(9) . ?
N7 H7A 0.8800 . ?
N8 C25 1.338(12) . ?
N8 C26 1.369(11) . ?
N9 C27 1.368(11) . ?
N9 C31 1.387(11) . ?
N10 N11 1.370(9) . ?
N10 C32 1.371(9) . ?
N11 C34 1.377(9) . ?
N11 H11A 0.8800 . ?
N12 C39 1.345(11) . ?
N12 C38 1.372(13) . ?
C1 C2 1.402(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.416(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.420(15) . ?
C3 H3B 0.9500 . ?
C4 C5 1.388(12) . ?
C4 H4B 0.9500 . ?
C5 C6 1.481(11) . ?
C6 C7 1.418(12) . ?
C7 C8 1.420(11) . ?
C7 H7B 0.9500 . ?
C8 C9 1.474(11) . ?
C9 C13 1.414(11) . ?
C9 C10 1.426(12) . ?
C10 C11 1.399(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.412(14) . ?
C11 H11B 0.9500 . ?
C12 H12E 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(16) . ?
C14 H14A 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.428(16) . ?
C16 H16A 0.9500 . ?
C17 C18 1.394(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.472(11) . ?
C19 C20 1.405(12) . ?
C20 C21 1.414(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.472(11) . ?
C22 C26 1.377(11) . ?
C22 C23 1.412(11) . ?
C23 C24 1.375(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.418(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.394(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.422(16) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.412(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.462(12) . ?
C32 C33 1.399(11) . ?
C33 C34 1.397(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.470(11) . ?
C35 C36 1.383(12) . ?
C35 C39 1.406(12) . ?
C36 C37 1.385(15) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(16) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
Fe2 N14 1.974(6) . ?
Fe2 N22 1.993(8) . ?
Fe2 N18 1.994(7) . ?
Fe2 N17 2.001(8) . ?
Fe2 N13 2.002(8) . ?
Fe2 N21 2.027(7) . ?
N13 C40 1.336(11) . ?
N13 C44 1.408(12) . ?
N14 C45 1.321(11) . ?
N14 N15 1.376(9) . ?
N15 C47 1.359(10) . ?
N15 H15B 0.8800 . ?
N16 C51 1.353(11) . ?
N16 C52 1.363(10) . ?
N17 C53 1.345(14) . ?
N17 C57 1.380(11) . ?
N18 C58 1.341(11) . ?
N18 N19 1.362(10) . ?
N19 C60 1.360(10) . ?
N19 H19A 0.8800 . ?
N20 C65 1.332(12) . ?
N20 C64 1.354(12) . ?
N21 C66 1.348(12) . ?
N21 C70 1.366(13) . ?
N22 C71 1.331(10) . ?
N22 N23 1.358(10) . ?
N23 C73 1.353(12) . ?
N23 H23B 0.8800 . ?
N24 C77 1.323(14) . ?
N24 C78 1.340(12) . ?
C40 C41 1.379(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(18) . ?
C41 H41A 0.9500 . ?
C42 C43 1.414(15) . ?
C42 H42A 0.9500 . ?
C43 C44 1.404(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.447(12) . ?
C45 C46 1.438(11) . ?
C46 C47 1.381(12) . ?
C46 H46A 0.9500 . ?
C47 C48 1.486(11) . ?
C48 C49 1.381(12) . ?
C48 C52 1.403(12) . ?
C49 C50 1.413(13) . ?
C49 H49A 0.9500 . ?
C50 C51 1.373(14) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.435(16) . ?
C53 H53A 0.9500 . ?
C54 C55 1.416(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.398(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.402(14) . ?
C56 H56A 0.9500 . ?
C57 C58 1.437(14) . ?
C58 C59 1.420(13) . ?
C59 C60 1.413(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.493(12) . ?
C61 C62 1.384(12) . ?
C61 C65 1.406(12) . ?
C62 C63 1.381(16) . ?
C62 H62A 0.9500 . ?
C63 C64 1.351(16) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.377(15) . ?
C66 H66A 0.9500 . ?
C67 C68 1.333(19) . ?
C67 H67A 0.9500 . ?
C68 C69 1.409(16) . ?
C68 H68A 0.9500 . ?
C69 C70 1.395(13) . ?
C69 H69A 0.9500 . ?
C70 C71 1.482(12) . ?
C71 C72 1.372(14) . ?
C72 C73 1.362(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.499(14) . ?
C74 C78 1.373(13) . ?
C74 C75 1.419(13) . ?
C75 C76 1.362(18) . ?
C75 H75A 0.9500 . ?
C76 C77 1.430(18) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
Fe3 N29 1.98(2) . ?
Fe3 N34 2.03(2) . ?
Fe3 N30 2.050(18) . ?
Fe3 N25 2.080(19) . ?
Fe3 N26 2.08(2) . ?
Fe3 N33 2.097(17) . ?
N25 C83 1.31(3) . ?
N25 C79 1.42(3) . ?
N26 C84 1.31(3) . ?
N26 N27 1.36(4) . ?
N27 C86 1.39(4) . ?
N27 H27B 0.8800 . ?
N28 C90 1.31(5) . ?
N28 C91 1.50(6) . ?
N29 C96 1.33(3) . ?
N29 C92 1.40(3) . ?
N30 N31 1.31(3) . ?
N30 C97 1.36(3) . ?
N31 C99 1.41(3) . ?
N31 H31A 0.8800 . ?
N32 C104 1.38(3) . ?
N32 C103 1.41(3) . ?
N33 C105 1.30(3) . ?
N33 C109 1.33(3) . ?
N34 N35 1.37(3) . ?
N34 C110 1.41(3) . ?
N35 C112 1.36(3) . ?
N35 H35A 0.8800 . ?
C79 C80 1.37(3) . ?
C79 H79A 0.9500 . ?
C80 C81 1.34(4) . ?
C80 H80A 0.9500 . ?
C81 C82 1.41(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.40(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.51(3) . ?
C84 C85 1.48(6) . ?
C85 C86 1.37(5) . ?
C85 H85A 0.9500 . ?
C86 C87 1.51(5) . ?
C87 C88 1.29(5) . ?
C87 C91 1.36(5) . ?
C88 C89 1.47(4) . ?
C88 H88A 0.9500 . ?
C89 C90 1.46(4) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.38(4) . ?
C92 H92A 0.9500 . ?
C93 C94 1.24(4) . ?
C93 H93A 0.9500 . ?
C94 C95 1.54(4) . ?
C94 H94A 0.9500 . ?
C95 C96 1.45(4) . ?
C95 H95A 0.9500 . ?
C96 C97 1.51(3) . ?
C97 C98 1.42(3) . ?
C98 C99 1.41(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.42(3) . ?
C100 C101 1.39(3) . ?
C100 C104 1.45(4) . ?
C101 C102 1.42(3) . ?
C101 H10B 0.9500 . ?
C102 C103 1.38(3) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 H10E 0.9500 . ?
C105 C106 1.44(3) . ?
C105 H10F 0.9500 . ?
C106 C107 1.39(4) . ?
C106 H10G 0.9500 . ?
C107 C108 1.38(3) . ?
C107 H10H 0.9500 . ?
C108 C109 1.48(3) . ?
C108 H10I 0.9500 . ?
C109 C110 1.44(3) . ?
C110 C111 1.41(3) . ?
C111 C112 1.38(4) . ?
C111 H11F 0.9500 . ?
C112 C113 1.52(3) . ?
C113 C114 1.3900 . ?
C113 C117 1.3900 . ?
C114 C115 1.3900 . ?
C114 H11G 0.9500 . ?
C115 C116 1.3900 . ?
C115 H11H 0.9500 . ?
C116 N36 1.3900 . ?
C116 H11I 0.9500 . ?
N36 C117 1.3900 . ?
C117 H11J 0.9500 . ?
Fe13 N126 1.92(3) . ?
Fe13 N134 1.94(2) . ?
Fe13 N130 1.984(19) . ?
Fe13 N133 1.996(19) . ?
Fe13 N125 2.03(2) . ?
Fe13 N129 2.06(2) . ?
N125 C179 1.35(3) . ?
N125 C183 1.42(3) . ?
N126 N127 1.38(4) . ?
N126 C184 1.45(4) . ?
N127 C186 1.33(5) . ?
N127 H12A 0.8800 . ?
N128 C191 1.20(6) . ?
N128 C190 1.37(5) . ?
N129 C192 1.35(4) . ?
N129 C196 1.38(3) . ?
N130 C197 1.35(3) . ?
N130 N131 1.37(3) . ?
N131 C199 1.37(3) . ?
N131 H13B 0.8800 . ?
N132 C203 1.27(5) . ?
N132 C204 1.38(4) . ?
N133 C209 1.38(3) . ?
N133 C205 1.43(3) . ?
N134 C210 1.36(3) . ?
N134 N135 1.38(3) . ?
N135 C212 1.37(4) . ?
N135 H13K 0.8800 . ?
C179 C180 1.42(4) . ?
C179 H17E 0.9500 . ?
C180 C181 1.28(4) . ?
C180 H18D 0.9500 . ?
C181 C182 1.42(4) . ?
C181 H18E 0.9500 . ?
C182 C183 1.48(3) . ?
C182 H18F 0.9500 . ?
C183 C184 1.45(4) . ?
C184 C185 1.34(6) . ?
C185 C186 1.46(6) . ?
C185 H18G 0.9500 . ?
C186 C187 1.46(5) . ?
C187 C191 1.41(5) . ?
C187 C188 1.55(5) . ?
C188 C189 1.33(5) . ?
C188 H18H 0.9500 . ?
C189 C190 1.32(5) . ?
C189 H18I 0.9500 . ?
C190 H19B 0.9500 . ?
C191 H19C 0.9500 . ?
C192 C193 1.33(4) . ?
C192 H19D 0.9500 . ?
C193 C194 1.47(3) . ?
C193 H19E 0.9500 . ?
C194 C195 1.34(4) . ?
C194 H19F 0.9500 . ?
C195 C196 1.37(3) . ?
C195 H19G 0.9500 . ?
C196 C197 1.48(3) . ?
C197 C198 1.47(3) . ?
C198 C199 1.35(4) . ?
C198 H19H 0.9500 . ?
C199 C200 1.45(4) . ?
C200 C204 1.38(5) . ?
C200 C201 1.41(3) . ?
C201 C202 1.45(4) . ?
C201 H20E 0.9500 . ?
C202 C203 1.38(4) . ?
C202 H20F 0.9500 . ?
C203 H20G 0.9500 . ?
C204 H20H 0.9500 . ?
C205 C206 1.38(3) . ?
C205 H20I 0.9500 . ?
C206 C207 1.29(4) . ?
C206 H20J 0.9500 . ?
C207 C208 1.44(4) . ?
C207 H20K 0.9500 . ?
C208 C209 1.39(4) . ?
C208 H20L 0.9500 . ?
C209 C210 1.51(4) . ?
C210 C211 1.42(4) . ?
C211 C212 1.37(4) . ?
C211 H21D 0.9500 . ?
C212 C213 1.52(3) . ?
C213 C214 1.3900 . ?
C213 C217 1.3900 . ?
C214 C215 1.3900 . ?
C214 H21E 0.9500 . ?
C215 C216 1.3900 . ?
C215 H21F 0.9500 . ?
C216 N136 1.3900 . ?
C216 H21G 0.9500 . ?
N136 C217 1.3900 . ?
C217 H21H 0.9500 . ?
Fe4 N38 1.966(15) . ?
Fe4 N46 1.97(2) . ?
Fe4 N42 1.985(18) . ?
Fe4 N45 1.999(14) . ?
Fe4 N41 2.021(16) . ?
Fe4 N37 2.03(2) . ?
N37 C122 1.34(3) . ?
N37 C118 1.40(2) . ?
N38 C123 1.36(3) . ?
N38 N39 1.37(2) . ?
N39 C125 1.35(3) . ?
N39 H39E 0.8800 . ?
N41 C135 1.31(3) . ?
N41 C131 1.39(2) . ?
N42 N43 1.35(2) . ?
N42 C136 1.41(3) . ?
N43 C138 1.42(3) . ?
N43 H43B 0.8800 . ?
N44 C143 1.31(3) . ?
N44 C142 1.35(4) . ?
N45 C144 1.34(2) . ?
N45 C148 1.36(2) . ?
N46 N47 1.33(3) . ?
N46 C149 1.36(3) . ?
N47 C151 1.38(4) . ?
N47 H47A 0.8800 . ?
N48 C156 1.40(5) . ?
N48 C155 1.40(6) . ?
C118 C119 1.37(3) . ?
C118 H11K 0.9500 . ?
C119 C120 1.33(4) . ?
C119 H11L 0.9500 . ?
C120 C121 1.46(3) . ?
C120 H12F 0.9500 . ?
C121 C122 1.40(3) . ?
C121 H12G 0.9500 . ?
C122 C123 1.46(3) . ?
C123 C124 1.44(3) . ?
C124 C125 1.40(3) . ?
C124 H12H 0.9500 . ?
C125 C126 1.485(19) . ?
C126 C127 1.3900 . ?
C126 C130 1.3900 . ?
C127 C128 1.3900 . ?
C127 H12I 0.9500 . ?
C128 C129 1.3900 . ?
C128 H12J 0.9500 . ?
C129 N40 1.3900 . ?
C129 H12K 0.9500 . ?
N40 C130 1.3900 . ?
C130 H13C 0.9500 . ?
C131 C132 1.32(3) . ?
C131 H13E 0.9500 . ?
C132 C133 1.47(4) . ?
C132 H13F 0.9500 . ?
C133 C134 1.41(3) . ?
C133 H13G 0.9500 . ?
C134 C135 1.48(4) . ?
C134 H13H 0.9500 . ?
C135 C136 1.51(3) . ?
C136 C137 1.34(3) . ?
C137 C138 1.43(3) . ?
C137 H13I 0.9500 . ?
C138 C139 1.46(3) . ?
C139 C143 1.37(4) . ?
C139 C140 1.38(3) . ?
C140 C141 1.35(3) . ?
C140 H14E 0.9500 . ?
C141 C142 1.47(4) . ?
C141 H14F 0.9500 . ?
C142 H14G 0.9500 . ?
C143 H14H 0.9500 . ?
C144 C145 1.40(3) . ?
C144 H14I 0.9500 . ?
C145 C146 1.39(3) . ?
C145 H14J 0.9500 . ?
C146 C147 1.42(3) . ?
C146 H14K 0.9500 . ?
C147 C148 1.42(2) . ?
C147 H14L 0.9500 . ?
C148 C149 1.49(2) . ?
C149 C150 1.39(3) . ?
C150 C151 1.40(2) . ?
C150 H15F 0.9500 . ?
C151 C152 1.44(4) . ?
C152 C156 1.35(4) . ?
C152 C153 1.60(6) . ?
C153 C154 1.31(5) . ?
C153 H15G 0.9500 . ?
C154 C155 1.40(6) . ?
C154 H15H 0.9500 . ?
C155 H15I 0.9500 . ?
C156 H15J 0.9500 . ?
Fe14 N142 1.936(17) . ?
Fe14 N138 1.963(18) . ?
Fe14 N137 1.973(18) . ?
Fe14 N146 1.97(2) . ?
Fe14 N145 2.009(15) . ?
Fe14 N141 2.019(19) . ?
N137 C222 1.36(3) . ?
N137 C218 1.38(3) . ?
N138 C223 1.31(3) . ?
N138 N139 1.34(3) . ?
N139 C225 1.35(3) . ?
N139 H13J 0.8800 . ?
N141 C235 1.33(3) . ?
N141 C231 1.38(3) . ?
N142 N143 1.35(3) . ?
N142 C236 1.42(3) . ?
N143 C238 1.39(3) . ?
N143 H14N 0.8800 . ?
N144 C242 1.31(4) . ?
N144 C243 1.38(3) . ?
N145 C244 1.33(2) . ?
N145 C248 1.38(3) . ?
N146 N147 1.36(4) . ?
N146 C249 1.37(3) . ?
N147 C251 1.34(4) . ?
N147 H14P 0.8800 . ?
N148 C256 1.29(6) . ?
N148 C255 1.32(6) . ?
C218 C219 1.45(3) . ?
C218 H21I 0.9500 . ?
C219 C220 1.39(5) . ?
C219 H21J 0.9500 . ?
C220 C221 1.38(5) . ?
C220 H22A 0.9500 . ?
C221 C222 1.35(3) . ?
C221 H22B 0.9500 . ?
C222 C223 1.51(4) . ?
C223 C224 1.43(3) . ?
C224 C225 1.41(4) . ?
C224 H22C 0.9500 . ?
C225 C226 1.49(2) . ?
C226 C230 1.38(3) . ?
C226 C227 1.46(3) . ?
C227 C228 1.32(4) . ?
C227 H22D 0.9500 . ?
C228 C229 1.49(3) . ?
C228 H22E 0.9500 . ?
C229 N140 1.30(3) . ?
C229 H22F 0.9500 . ?
N140 C230 1.36(3) . ?
C230 H23F 0.9500 . ?
C231 C232 1.39(4) . ?
C231 H23G 0.9500 . ?
C232 C233 1.47(4) . ?
C232 H23H 0.9500 . ?
C233 C234 1.40(3) . ?
C233 H23I 0.9500 . ?
C234 C235 1.41(4) . ?
C234 H23J 0.9500 . ?
C235 C236 1.53(3) . ?
C236 C237 1.36(3) . ?
C237 C238 1.40(3) . ?
C237 H23K 0.9500 . ?
C238 C239 1.49(3) . ?
C239 C240 1.34(4) . ?
C239 C243 1.38(5) . ?
C240 C241 1.38(3) . ?
C240 H24B 0.9500 . ?
C241 C242 1.41(4) . ?
C241 H24C 0.9500 . ?
C242 H24D 0.9500 . ?
C243 H24E 0.9500 . ?
C244 C245 1.44(3) . ?
C244 H24F 0.9500 . ?
C245 C246 1.32(3) . ?
C245 H24G 0.9500 . ?
C246 C247 1.40(3) . ?
C246 H24H 0.9500 . ?
C247 C248 1.41(3) . ?
C247 H24I 0.9500 . ?
C248 C249 1.44(3) . ?
C249 C250 1.43(3) . ?
C250 C251 1.37(3) . ?
C250 H25B 0.9500 . ?
C251 C252 1.58(5) . ?
C252 C253 1.19(7) . ?
C252 C256 1.47(4) . ?
C253 C254 1.45(5) . ?
C253 H25C 0.9500 . ?
C254 C255 1.40(7) . ?
C254 H25D 0.9500 . ?
C255 H25E 0.9500 . ?
C256 H25F 0.9500 . ?
Fe5 Cl3 2.213(2) . ?
Fe5 Cl2 2.218(2) . ?
Fe5 Cl1 2.220(2) . ?
Fe5 Cl4 2.223(3) . ?
Fe6 Cl6 2.183(4) . ?
Fe6 Cl6 2.183(4) 2_755 ?
Fe6 Cl5B 2.23(2) 2_755 ?
Fe6 Cl5B 2.23(2) . ?
Fe6 Cl5A 2.237(6) . ?
Fe6 Cl5A 2.237(6) 2_755 ?
F1 B1 1.397(13) . ?
F2 B1 1.379(13) . ?
F3 B1 1.381(12) . ?
F4 B1 1.362(12) . ?
F5 B2 1.356(16) . ?
F6 B2 1.353(16) . ?
F7 B2 1.357(16) . ?
F8 B2 1.351(16) . ?
F55 B12 1.362(14) . ?
F56 B12 1.372(14) . ?
F57 B12 1.354(14) . ?
F58 B12 1.344(14) . ?
F9 B3 1.326(15) . ?
F10 B3 1.332(15) . ?
F11 B3 1.337(15) . ?
F12 B3 1.357(15) . ?
F15 B5 1.376(11) . ?
F16 B5 1.370(10) . ?
F17 B5 1.393(11) . ?
F18 B5 1.371(10) . ?
F19 B6 1.351(15) . ?
F20 B6 1.341(14) . ?
F21 B6 1.374(15) . ?
F22 B6 1.341(15) . ?
F23 B7 1.355(11) . ?
F24 B7 1.397(12) . ?
F25 B7 1.384(11) . ?
F26 B7 1.374(12) . ?
F27 B8 1.384(19) . ?
F28 B8 1.39(2) . ?
F29 B8 1.375(19) . ?
F30 B8 1.32(4) . ?
O1S C1S 1.18(2) . ?
C1S C2S 1.55(3) . ?
C1S C3S 1.62(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.195(17) . ?
C4S C6S 1.435(18) . ?
C4S C5S 1.448(18) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.17(3) . ?
C7S C9S 1.43(3) . ?
C7S C8S 1.45(4) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O4S C10S 1.22(2) . ?
C10S C12S 1.39(3) . ?
C10S C11S 1.52(3) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
O5S C13S 1.195(17) . ?
C13S C15S 1.445(18) . ?
C13S C14S 1.452(18) . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
O6S C16S 1.199(17) . ?
C16S C17S 1.427(17) . ?
C16S C18S 1.438(18) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
O7S C19S 1.196(18) . ?
C19S C20S 1.444(19) . ?
C19S C21S 1.447(19) . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C20S H20D 0.9800 . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
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
N3 H3A N28^a 0.88 2.04 2.81(5) 144.7 . yes
N7 H7A N16 0.88 2.08 2.853(9) 146.4 . yes
N11 H11A N48^a 0.88 1.95 2.73(3) 146.9 . yes
N15 H15B N44^a 0.88 2.18 2.97(3) 149.6 . yes
N19 H19A N32^a 0.88 2.19 2.97(3) 147.4 . yes
N23 H23B N4 0.88 2.06 2.830(10) 146.4 . yes
N27^a H27B^a N24 0.88 2.24 2.96(3) 138.8 . yes
N31^a H31A^a N40^a 0.88 1.98 2.68(3) 136.2 . yes
N35^a H35A^a N12 0.88 1.96 2.75(3) 149.8 . yes
N39^a H39E^a N20 0.88 2.22 2.97(3) 143.3 . yes
N43^a H43B^a N8 0.88 2.11 2.86(2) 142.2 . yes
N47^a H47A^a N36^a 0.88 1.82 2.51(2) 133.3 . 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
C6 N2 N3 C8 -1.4(7) . . . . ?
Fe1 N2 N3 C8 169.3(5) . . . . ?
C19 N6 N7 C21 -1.1(8) . . . . ?
Fe1 N6 N7 C21 171.2(6) . . . . ?
C32 N10 N11 C34 -0.2(8) . . . . ?
Fe1 N10 N11 C34 168.7(6) . . . . ?
C5 N1 C1 C2 0.5(15) . . . . ?
Fe1 N1 C1 C2 -178.6(8) . . . . ?
N1 C1 C2 C3 -0.2(18) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -2.1(19) . . . . ?
C1 N1 C5 C4 -1.7(14) . . . . ?
Fe1 N1 C5 C4 177.5(8) . . . . ?
C1 N1 C5 C6 -179.4(8) . . . . ?
Fe1 N1 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 N1 2.4(17) . . . . ?
C3 C4 C5 C6 180.0(10) . . . . ?
N3 N2 C6 C7 2.2(8) . . . . ?
Fe1 N2 C6 C7 -170.9(5) . . . . ?
N3 N2 C6 C5 179.5(6) . . . . ?
Fe1 N2 C6 C5 6.4(8) . . . . ?
N1 C5 C6 N2 -4.0(10) . . . . ?
C4 C5 C6 N2 178.3(9) . . . . ?
N1 C5 C6 C7 172.5(8) . . . . ?
C4 C5 C6 C7 -5.3(15) . . . . ?
N2 C6 C7 C8 -2.2(8) . . . . ?
C5 C6 C7 C8 -178.7(9) . . . . ?
N2 N3 C8 C7 0.1(8) . . . . ?
N2 N3 C8 C9 179.2(6) . . . . ?
C6 C7 C8 N3 1.2(8) . . . . ?
C6 C7 C8 C9 -177.8(7) . . . . ?
N3 C8 C9 C13 -42.1(10) . . . . ?
C7 C8 C9 C13 136.8(8) . . . . ?
N3 C8 C9 C10 139.4(8) . . . . ?
C7 C8 C9 C10 -41.6(11) . . . . ?
C13 C9 C10 C11 1.9(12) . . . . ?
C8 C9 C10 C11 -179.6(7) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C13 N4 C12 C11 1.8(13) . . . . ?
C10 C11 C12 N4 0.1(14) . . . . ?
C12 N4 C13 C9 -1.8(12) . . . . ?
C10 C9 C13 N4 0.0(12) . . . . ?
C8 C9 C13 N4 -178.5(7) . . . . ?
C18 N5 C14 C15 -1.1(15) . . . . ?
Fe1 N5 C14 C15 172.9(9) . . . . ?
N5 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 N5 C18 C17 -1.1(15) . . . . ?
Fe1 N5 C18 C17 -175.7(9) . . . . ?
C14 N5 C18 C19 175.3(8) . . . . ?
Fe1 N5 C18 C19 0.7(10) . . . . ?
C16 C17 C18 N5 0.0(18) . . . . ?
C16 C17 C18 C19 -176.2(11) . . . . ?
N7 N6 C19 C20 0.5(9) . . . . ?
Fe1 N6 C19 C20 -173.8(6) . . . . ?
N7 N6 C19 C18 -177.7(7) . . . . ?
Fe1 N6 C19 C18 8.0(9) . . . . ?
N5 C18 C19 N6 -5.6(11) . . . . ?
C17 C18 C19 N6 170.9(9) . . . . ?
N5 C18 C19 C20 176.7(9) . . . . ?
C17 C18 C19 C20 -6.7(17) . . . . ?
N6 C19 C20 C21 0.2(10) . . . . ?
C18 C19 C20 C21 177.9(10) . . . . ?
N6 N7 C21 C20 1.3(9) . . . . ?
N6 N7 C21 C22 178.0(7) . . . . ?
C19 C20 C21 N7 -0.9(9) . . . . ?
C19 C20 C21 C22 -177.4(8) . . . . ?
N7 C21 C22 C26 -39.6(13) . . . . ?
C20 C21 C22 C26 136.4(10) . . . . ?
N7 C21 C22 C23 140.7(9) . . . . ?
C20 C21 C22 C23 -43.3(14) . . . . ?
C26 C22 C23 C24 0.6(17) . . . . ?
C21 C22 C23 C24 -179.6(10) . . . . ?
C22 C23 C24 C25 -0.6(19) . . . . ?
C26 N8 C25 C24 2.4(18) . . . . ?
C23 C24 C25 N8 -1(2) . . . . ?
C25 N8 C26 C22 -2.3(15) . . . . ?
C23 C22 C26 N8 0.9(15) . . . . ?
C21 C22 C26 N8 -178.8(9) . . . . ?
C31 N9 C27 C28 -0.9(14) . . . . ?
Fe1 N9 C27 C28 172.3(9) . . . . ?
N9 C27 C28 C29 3.8(19) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C29 C30 C31 1.4(18) . . . . ?
C27 N9 C31 C30 -1.9(13) . . . . ?
Fe1 N9 C31 C30 -176.0(7) . . . . ?
C27 N9 C31 C32 175.3(7) . . . . ?
Fe1 N9 C31 C32 1.3(9) . . . . ?
C29 C30 C31 N9 1.6(15) . . . . ?
C29 C30 C31 C32 -175.3(10) . . . . ?
N11 N10 C32 C33 0.9(8) . . . . ?
Fe1 N10 C32 C33 -170.6(5) . . . . ?
N11 N10 C32 C31 -178.0(6) . . . . ?
Fe1 N10 C32 C31 10.5(9) . . . . ?
N9 C31 C32 N10 -7.4(10) . . . . ?
C30 C31 C32 N10 169.7(8) . . . . ?
N9 C31 C32 C33 173.9(8) . . . . ?
C30 C31 C32 C33 -8.9(15) . . . . ?
N10 C32 C33 C34 -1.3(9) . . . . ?
C31 C32 C33 C34 177.4(9) . . . . ?
N10 N11 C34 C33 -0.6(8) . . . . ?
N10 N11 C34 C35 178.4(6) . . . . ?
C32 C33 C34 N11 1.1(8) . . . . ?
C32 C33 C34 C35 -177.8(8) . . . . ?
N11 C34 C35 C36 140.0(8) . . . . ?
C33 C34 C35 C36 -41.2(12) . . . . ?
N11 C34 C35 C39 -42.8(11) . . . . ?
C33 C34 C35 C39 135.9(9) . . . . ?
C39 C35 C36 C37 -1.1(12) . . . . ?
C34 C35 C36 C37 176.2(8) . . . . ?
C35 C36 C37 C38 1.7(15) . . . . ?
C39 N12 C38 C37 3.7(15) . . . . ?
C36 C37 C38 N12 -3.1(17) . . . . ?
C38 N12 C39 C35 -3.1(13) . . . . ?
C36 C35 C39 N12 1.9(12) . . . . ?
C34 C35 C39 N12 -175.4(8) . . . . ?
C45 N14 N15 C47 -0.8(9) . . . . ?
Fe2 N14 N15 C47 171.4(6) . . . . ?
C58 N18 N19 C60 -0.6(8) . . . . ?
Fe2 N18 N19 C60 172.4(6) . . . . ?
C71 N22 N23 C73 -1.4(10) . . . . ?
Fe2 N22 N23 C73 169.4(6) . . . . ?
C44 N13 C40 C41 -0.8(17) . . . . ?
Fe2 N13 C40 C41 -177.2(10) . . . . ?
N13 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C43 C44 N13 -2.6(16) . . . . ?
C42 C43 C44 C45 178.2(11) . . . . ?
C40 N13 C44 C43 2.1(14) . . . . ?
Fe2 N13 C44 C43 179.1(8) . . . . ?
C40 N13 C44 C45 -178.6(9) . . . . ?
Fe2 N13 C44 C45 -1.7(9) . . . . ?
N15 N14 C45 C46 0.8(9) . . . . ?
Fe2 N14 C45 C46 -173.5(5) . . . . ?
N15 N14 C45 C44 -179.2(7) . . . . ?
Fe2 N14 C45 C44 6.5(10) . . . . ?
C43 C44 C45 N14 176.1(9) . . . . ?
N13 C44 C45 N14 -3.1(11) . . . . ?
C43 C44 C45 C46 -3.9(16) . . . . ?
N13 C44 C45 C46 176.9(8) . . . . ?
N14 C45 C46 C47 -0.5(9) . . . . ?
C44 C45 C46 C47 179.5(9) . . . . ?
N14 N15 C47 C46 0.4(9) . . . . ?
N14 N15 C47 C48 180.0(6) . . . . ?
C45 C46 C47 N15 0.0(9) . . . . ?
C45 C46 C47 C48 -179.4(7) . . . . ?
N15 C47 C48 C49 141.1(8) . . . . ?
C46 C47 C48 C49 -39.5(12) . . . . ?
N15 C47 C48 C52 -43.4(11) . . . . ?
C46 C47 C48 C52 136.0(9) . . . . ?
C52 C48 C49 C50 2.3(13) . . . . ?
C47 C48 C49 C50 177.8(8) . . . . ?
C48 C49 C50 C51 -2.5(14) . . . . ?
C52 N16 C51 C50 2.7(12) . . . . ?
C49 C50 C51 N16 0.0(15) . . . . ?
C51 N16 C52 C48 -3.0(11) . . . . ?
C49 C48 C52 N16 0.5(12) . . . . ?
C47 C48 C52 N16 -175.0(7) . . . . ?
C57 N17 C53 C54 -0.1(13) . . . . ?
Fe2 N17 C53 C54 177.3(7) . . . . ?
N17 C53 C54 C55 0.8(15) . . . . ?
C53 C54 C55 C56 0.1(16) . . . . ?
C54 C55 C56 C57 -1.7(16) . . . . ?
C53 N17 C57 C56 -1.6(13) . . . . ?
Fe2 N17 C57 C56 -179.2(7) . . . . ?
C53 N17 C57 C58 179.2(8) . . . . ?
Fe2 N17 C57 C58 1.5(9) . . . . ?
C55 C56 C57 N17 2.5(15) . . . . ?
C55 C56 C57 C58 -178.4(9) . . . . ?
N19 N18 C58 C59 0.4(9) . . . . ?
Fe2 N18 C58 C59 -174.4(6) . . . . ?
N19 N18 C58 C57 -177.3(7) . . . . ?
Fe2 N18 C58 C57 7.9(9) . . . . ?
N17 C57 C58 N18 -6.2(11) . . . . ?
C56 C57 C58 N18 174.6(8) . . . . ?
N17 C57 C58 C59 176.9(9) . . . . ?
C56 C57 C58 C59 -2.4(16) . . . . ?
N18 C58 C59 C60 0.0(10) . . . . ?
C57 C58 C59 C60 177.1(9) . . . . ?
N18 N19 C60 C59 0.6(9) . . . . ?
N18 N19 C60 C61 178.7(7) . . . . ?
C58 C59 C60 N19 -0.4(9) . . . . ?
C58 C59 C60 C61 -178.4(8) . . . . ?
N19 C60 C61 C62 142.3(9) . . . . ?
C59 C60 C61 C62 -40.1(14) . . . . ?
N19 C60 C61 C65 -39.3(13) . . . . ?
C59 C60 C61 C65 138.4(9) . . . . ?
C65 C61 C62 C63 1.1(15) . . . . ?
C60 C61 C62 C63 179.5(10) . . . . ?
C61 C62 C63 C64 -1.9(17) . . . . ?
C62 C63 C64 N20 -0.6(18) . . . . ?
C65 N20 C64 C63 4.0(15) . . . . ?
C64 N20 C65 C61 -4.9(14) . . . . ?
C62 C61 C65 N20 2.5(14) . . . . ?
C60 C61 C65 N20 -176.0(9) . . . . ?
C70 N21 C66 C67 1.6(15) . . . . ?
Fe2 N21 C66 C67 179.8(8) . . . . ?
N21 C66 C67 C68 -0.1(18) . . . . ?
C66 C67 C68 C69 -2.2(19) . . . . ?
C67 C68 C69 C70 2.8(18) . . . . ?
C66 N21 C70 C69 -0.9(14) . . . . ?
Fe2 N21 C70 C69 -179.3(8) . . . . ?
C66 N21 C70 C71 -178.3(8) . . . . ?
Fe2 N21 C70 C71 3.4(10) . . . . ?
C68 C69 C70 N21 -1.3(16) . . . . ?
C68 C69 C70 C71 175.8(10) . . . . ?
N23 N22 C71 C72 0.6(11) . . . . ?
Fe2 N22 C71 C72 -172.5(7) . . . . ?
N23 N22 C71 C70 -179.7(8) . . . . ?
Fe2 N22 C71 C70 7.2(11) . . . . ?
N21 C70 C71 N22 -6.9(12) . . . . ?
C69 C70 C71 N22 175.8(10) . . . . ?
N21 C70 C71 C72 172.8(11) . . . . ?
C69 C70 C71 C72 -4.5(19) . . . . ?
N22 C71 C72 C73 0.4(13) . . . . ?
C70 C71 C72 C73 -179.2(11) . . . . ?
N22 N23 C73 C72 1.7(11) . . . . ?
N22 N23 C73 C74 178.8(8) . . . . ?
C71 C72 C73 N23 -1.3(12) . . . . ?
C71 C72 C73 C74 -177.9(10) . . . . ?
N23 C73 C74 C78 -44.8(15) . . . . ?
C72 C73 C74 C78 131.4(12) . . . . ?
N23 C73 C74 C75 139.4(12) . . . . ?
C72 C73 C74 C75 -44.3(18) . . . . ?
C78 C74 C75 C76 1(2) . . . . ?
C73 C74 C75 C76 177.3(14) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C78 N24 C77 C76 0(2) . . . . ?
C75 C76 C77 N24 2(3) . . . . ?
C77 N24 C78 C74 -1.5(16) . . . . ?
C75 C74 C78 N24 0.7(16) . . . . ?
C73 C74 C78 N24 -175.1(9) . . . . ?
C84 N26 N27 C86 -3(5) . . . . ?
Fe3 N26 N27 C86 -178(3) . . . . ?
C97 N30 N31 C99 1(3) . . . . ?
Fe3 N30 N31 C99 175.0(19) . . . . ?
C110 N34 N35 C112 1(3) . . . . ?
Fe3 N34 N35 C112 169(2) . . . . ?
C83 N25 C79 C80 -14(4) . . . . ?
Fe3 N25 C79 C80 171(2) . . . . ?
N25 C79 C80 C81 15(5) . . . . ?
C79 C80 C81 C82 -6(6) . . . . ?
C80 C81 C82 C83 -2(6) . . . . ?
C79 N25 C83 C82 5(6) . . . . ?
Fe3 N25 C83 C82 -179(4) . . . . ?
C79 N25 C83 C84 -172(3) . . . . ?
Fe3 N25 C83 C84 4(4) . . . . ?
C81 C82 C83 N25 3(6) . . . . ?
C81 C82 C83 C84 179(4) . . . . ?
N27 N26 C84 C85 2(6) . . . . ?
Fe3 N26 C84 C85 178(3) . . . . ?
N27 N26 C84 C83 -170(5) . . . . ?
Fe3 N26 C84 C83 6(6) . . . . ?
N25 C83 C84 N26 -7(6) . . . . ?
C82 C83 C84 N26 176(5) . . . . ?
N25 C83 C84 C85 -176(6) . . . . ?
C82 C83 C84 C85 7(8) . . . . ?
N26 C84 C85 C86 0(6) . . . . ?
C83 C84 C85 C86 170(5) . . . . ?
C84 C85 C86 N27 -2(5) . . . . ?
C84 C85 C86 C87 172(4) . . . . ?
N26 N27 C86 C85 3(4) . . . . ?
N26 N27 C86 C87 -171(4) . . . . ?
C85 C86 C87 C88 -42(7) . . . . ?
N27 C86 C87 C88 130(4) . . . . ?
C85 C86 C87 C91 137(5) . . . . ?
N27 C86 C87 C91 -50(6) . . . . ?
C91 C87 C88 C89 -10(7) . . . . ?
C86 C87 C88 C89 170(3) . . . . ?
C87 C88 C89 C90 5(5) . . . . ?
C91 N28 C90 C89 -6(6) . . . . ?
C88 C89 C90 N28 3(5) . . . . ?
C88 C87 C91 N28 7(8) . . . . ?
C86 C87 C91 N28 -173(4) . . . . ?
C90 N28 C91 C87 2(7) . . . . ?
C96 N29 C92 C93 12(4) . . . . ?
Fe3 N29 C92 C93 -174(2) . . . . ?
N29 C92 C93 C94 -21(5) . . . . ?
C92 C93 C94 C95 15(5) . . . . ?
C93 C94 C95 C96 -2(4) . . . . ?
C92 N29 C96 C95 0(4) . . . . ?
Fe3 N29 C96 C95 -175(2) . . . . ?
C92 N29 C96 C97 176(2) . . . . ?
Fe3 N29 C96 C97 1(3) . . . . ?
C94 C95 C96 N29 -5(4) . . . . ?
C94 C95 C96 C97 179(2) . . . . ?
N31 N30 C97 C98 -2(3) . . . . ?
Fe3 N30 C97 C98 -177.1(16) . . . . ?
N31 N30 C97 C96 -175(2) . . . . ?
Fe3 N30 C97 C96 10(3) . . . . ?
N29 C96 C97 N30 -7(3) . . . . ?
C95 C96 C97 N30 170(2) . . . . ?
N29 C96 C97 C98 -178(3) . . . . ?
C95 C96 C97 C98 -1(4) . . . . ?
N30 C97 C98 C99 1(3) . . . . ?
C96 C97 C98 C99 172(3) . . . . ?
C97 C98 C99 N31 -1(2) . . . . ?
C97 C98 C99 C100 -180(2) . . . . ?
N30 N31 C99 C98 -1(3) . . . . ?
N30 N31 C99 C100 179(2) . . . . ?
C98 C99 C100 C101 -45(4) . . . . ?
N31 C99 C100 C101 136(3) . . . . ?
C98 C99 C100 C104 137(3) . . . . ?
N31 C99 C100 C104 -42(4) . . . . ?
C99 C100 C101 C102 179(3) . . . . ?
C104 C100 C101 C102 -3(4) . . . . ?
C100 C101 C102 C103 4(4) . . . . ?
C101 C102 C103 N32 -3(4) . . . . ?
C104 N32 C103 C102 0(4) . . . . ?
C103 N32 C104 C100 1(4) . . . . ?
C101 C100 C104 N32 1(4) . . . . ?
C99 C100 C104 N32 179(3) . . . . ?
C109 N33 C105 C106 -2(3) . . . . ?
Fe3 N33 C105 C106 179.6(18) . . . . ?
N33 C105 C106 C107 0(4) . . . . ?
C105 C106 C107 C108 6(4) . . . . ?
C106 C107 C108 C109 -8(3) . . . . ?
C105 N33 C109 C110 -170(2) . . . . ?
Fe3 N33 C109 C110 9(3) . . . . ?
C105 N33 C109 C108 -1(3) . . . . ?
Fe3 N33 C109 C108 177.7(16) . . . . ?
C107 C108 C109 N33 6(3) . . . . ?
C107 C108 C109 C110 175(2) . . . . ?
N35 N34 C110 C111 1(3) . . . . ?
Fe3 N34 C110 C111 -170.4(17) . . . . ?
N35 N34 C110 C109 179(2) . . . . ?
Fe3 N34 C110 C109 7(3) . . . . ?
N33 C109 C110 C111 166(3) . . . . ?
C108 C109 C110 C111 -4(4) . . . . ?
N33 C109 C110 N34 -11(3) . . . . ?
C108 C109 C110 N34 180(2) . . . . ?
N34 C110 C111 C112 -3(3) . . . . ?
C109 C110 C111 C112 -179(3) . . . . ?
N34 N35 C112 C111 -3(3) . . . . ?
N34 N35 C112 C113 173(2) . . . . ?
C110 C111 C112 N35 4(3) . . . . ?
C110 C111 C112 C113 -172(3) . . . . ?
N35 C112 C113 C114 145(2) . . . . ?
C111 C112 C113 C114 -40(4) . . . . ?
N35 C112 C113 C117 -37(4) . . . . ?
C111 C112 C113 C117 138(2) . . . . ?
C117 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C115 178(2) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N36 0.0 . . . . ?
C115 C116 N36 C117 0.0 . . . . ?
C116 N36 C117 C113 0.0 . . . . ?
C114 C113 C117 N36 0.0 . . . . ?
C112 C113 C117 N36 -178(2) . . . . ?
C184 N126 N127 C186 -3(5) . . . . ?
Fe13 N126 N127 C186 159(4) . . . . ?
C197 N130 N131 C199 3(3) . . . . ?
Fe13 N130 N131 C199 172(2) . . . . ?
C210 N134 N135 C212 0(3) . . . . ?
Fe13 N134 N135 C212 169(2) . . . . ?
C183 N125 C179 C180 -1(4) . . . . ?
Fe13 N125 C179 C180 -176(2) . . . . ?
N125 C179 C180 C181 -9(5) . . . . ?
C179 C180 C181 C182 15(6) . . . . ?
C180 C181 C182 C183 -9(5) . . . . ?
C179 N125 C183 C184 -179(4) . . . . ?
Fe13 N125 C183 C184 -3(4) . . . . ?
C179 N125 C183 C182 5(4) . . . . ?
Fe13 N125 C183 C182 -178(2) . . . . ?
C181 C182 C183 N125 -1(4) . . . . ?
C181 C182 C183 C184 -176(4) . . . . ?
N125 C183 C184 C185 166(6) . . . . ?
C182 C183 C184 C185 -19(9) . . . . ?
N125 C183 C184 N126 -4(6) . . . . ?
C182 C183 C184 N126 172(4) . . . . ?
N127 N126 C184 C185 5(6) . . . . ?
Fe13 N126 C184 C185 -162(4) . . . . ?
N127 N126 C184 C183 177(4) . . . . ?
Fe13 N126 C184 C183 10(6) . . . . ?
C183 C184 C185 C186 -174(6) . . . . ?
N126 C184 C185 C186 -5(6) . . . . ?
N126 N127 C186 C187 167(4) . . . . ?
N126 N127 C186 C185 0(5) . . . . ?
C184 C185 C186 N127 3(6) . . . . ?
C184 C185 C186 C187 -162(5) . . . . ?
N127 C186 C187 C191 -35(7) . . . . ?
C185 C186 C187 C191 129(6) . . . . ?
N127 C186 C187 C188 144(4) . . . . ?
C185 C186 C187 C188 -52(6) . . . . ?
C191 C187 C188 C189 11(5) . . . . ?
C186 C187 C188 C189 -169(4) . . . . ?
C187 C188 C189 C190 -11(5) . . . . ?
C188 C189 C190 N128 2(6) . . . . ?
C191 N128 C190 C189 6(8) . . . . ?
C190 N128 C191 C187 -5(10) . . . . ?
C186 C187 C191 N128 176(6) . . . . ?
C188 C187 C191 N128 -3(8) . . . . ?
C196 N129 C192 C193 -1(5) . . . . ?
Fe13 N129 C192 C193 169(3) . . . . ?
N129 C192 C193 C194 9(5) . . . . ?
C192 C193 C194 C195 -13(4) . . . . ?
C193 C194 C195 C196 11(4) . . . . ?
C194 C195 C196 N129 -3(4) . . . . ?
C194 C195 C196 C197 179(2) . . . . ?
C192 N129 C196 C195 -2(4) . . . . ?
Fe13 N129 C196 C195 -174.2(19) . . . . ?
C192 N129 C196 C197 177(2) . . . . ?
Fe13 N129 C196 C197 5(3) . . . . ?
N131 N130 C197 C198 -3(3) . . . . ?
Fe13 N130 C197 C198 -175.5(16) . . . . ?
N131 N130 C197 C196 -176(2) . . . . ?
Fe13 N130 C197 C196 12(3) . . . . ?
C195 C196 C197 N130 168(2) . . . . ?
N129 C196 C197 N130 -11(3) . . . . ?
C195 C196 C197 C198 -2(4) . . . . ?
N129 C196 C197 C198 179(3) . . . . ?
N130 C197 C198 C199 3(3) . . . . ?
C196 C197 C198 C199 173(3) . . . . ?
C197 C198 C199 N131 -1(3) . . . . ?
C197 C198 C199 C200 178(3) . . . . ?
N130 N131 C199 C198 -1(3) . . . . ?
N130 N131 C199 C200 -180(3) . . . . ?
C198 C199 C200 C204 136(4) . . . . ?
N131 C199 C200 C204 -46(4) . . . . ?
C198 C199 C200 C201 -40(5) . . . . ?
N131 C199 C200 C201 138(3) . . . . ?
C204 C200 C201 C202 -4(4) . . . . ?
C199 C200 C201 C202 172(3) . . . . ?
C200 C201 C202 C203 5(4) . . . . ?
C204 N132 C203 C202 6(5) . . . . ?
C201 C202 C203 N132 -6(5) . . . . ?
C201 C200 C204 N132 4(5) . . . . ?
C199 C200 C204 N132 -172(3) . . . . ?
C203 N132 C204 C200 -5(6) . . . . ?
C209 N133 C205 C206 13(3) . . . . ?
Fe13 N133 C205 C206 -176(2) . . . . ?
N133 C205 C206 C207 -11(5) . . . . ?
C205 C206 C207 C208 7(5) . . . . ?
C206 C207 C208 C209 -4(5) . . . . ?
C205 N133 C209 C208 -12(4) . . . . ?
Fe13 N133 C209 C208 176(2) . . . . ?
C205 N133 C209 C210 174(2) . . . . ?
Fe13 N133 C209 C210 2(3) . . . . ?
C207 C208 C209 N133 7(5) . . . . ?
C207 C208 C209 C210 -180(3) . . . . ?
N135 N134 C210 C211 -2(3) . . . . ?
Fe13 N134 C210 C211 -173(2) . . . . ?
N135 N134 C210 C209 -174(2) . . . . ?
Fe13 N134 C210 C209 14(3) . . . . ?
N133 C209 C210 N134 -10(3) . . . . ?
C208 C209 C210 N134 175(3) . . . . ?
N133 C209 C210 C211 179(3) . . . . ?
C208 C209 C210 C211 5(5) . . . . ?
N134 C210 C211 C212 3(4) . . . . ?
C209 C210 C211 C212 173(3) . . . . ?
N134 N135 C212 C211 1(4) . . . . ?
N134 N135 C212 C213 -171(3) . . . . ?
C210 C211 C212 N135 -2(4) . . . . ?
C210 C211 C212 C213 169(4) . . . . ?
N135 C212 C213 C214 138(2) . . . . ?
C211 C212 C213 C214 -32(5) . . . . ?
N135 C212 C213 C217 -53(4) . . . . ?
C211 C212 C213 C217 137(4) . . . . ?
C217 C213 C214 C215 0.0 . . . . ?
C212 C213 C214 C215 168(3) . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 N136 0.0 . . . . ?
C215 C216 N136 C217 0.0 . . . . ?
C216 N136 C217 C213 0.0 . . . . ?
C214 C213 C217 N136 0.0 . . . . ?
C212 C213 C217 N136 -170(2) . . . . ?
C123 N38 N39 C125 -6(3) . . . . ?
Fe4 N38 N39 C125 171(2) . . . . ?
C136 N42 N43 C138 1(3) . . . . ?
Fe4 N42 N43 C138 164(2) . . . . ?
C149 N46 N47 C151 -1(3) . . . . ?
Fe4 N46 N47 C151 168(2) . . . . ?
C122 N37 C118 C119 1(3) . . . . ?
Fe4 N37 C118 C119 178.2(17) . . . . ?
N37 C118 C119 C120 -4(4) . . . . ?
C118 C119 C120 C121 5(4) . . . . ?
C119 C120 C121 C122 -4(3) . . . . ?
C118 N37 C122 C121 1(3) . . . . ?
Fe4 N37 C122 C121 -177.2(15) . . . . ?
C118 N37 C122 C123 -179.9(17) . . . . ?
Fe4 N37 C122 C123 2(2) . . . . ?
C120 C121 C122 N37 1(3) . . . . ?
C120 C121 C122 C123 -178.3(18) . . . . ?
N39 N38 C123 C124 3(2) . . . . ?
Fe4 N38 C123 C124 -174.9(14) . . . . ?
N39 N38 C123 C122 -176(2) . . . . ?
Fe4 N38 C123 C122 6(2) . . . . ?
N37 C122 C123 N38 -5(3) . . . . ?
C121 C122 C123 N38 174.2(19) . . . . ?
N37 C122 C123 C124 176(2) . . . . ?
C121 C122 C123 C124 -5(3) . . . . ?
N38 C123 C124 C125 1(2) . . . . ?
C122 C123 C124 C125 180(2) . . . . ?
N38 N39 C125 C124 7(3) . . . . ?
N38 N39 C125 C126 177(2) . . . . ?
C123 C124 C125 N39 -5(3) . . . . ?
C123 C124 C125 C126 -173(2) . . . . ?
N39 C125 C126 C127 144(3) . . . . ?
C124 C125 C126 C127 -49(3) . . . . ?
N39 C125 C126 C130 -33(4) . . . . ?
C124 C125 C126 C130 135(2) . . . . ?
C130 C126 C127 C128 0.0 . . . . ?
C125 C126 C127 C128 -176(2) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 N40 0.0 . . . . ?
C128 C129 N40 C130 0.0 . . . . ?
C129 N40 C130 C126 0.0 . . . . ?
C127 C126 C130 N40 0.0 . . . . ?
C125 C126 C130 N40 176(2) . . . . ?
C135 N41 C131 C132 0(4) . . . . ?
Fe4 N41 C131 C132 -176(2) . . . . ?
N41 C131 C132 C133 -4(4) . . . . ?
C131 C132 C133 C134 5(5) . . . . ?
C132 C133 C134 C135 -2(5) . . . . ?
C131 N41 C135 C134 3(4) . . . . ?
Fe4 N41 C135 C134 179(2) . . . . ?
C131 N41 C135 C136 -178(2) . . . . ?
Fe4 N41 C135 C136 -2(3) . . . . ?
C133 C134 C135 N41 -2(4) . . . . ?
C133 C134 C135 C136 179(3) . . . . ?
N43 N42 C136 C137 -6(3) . . . . ?
Fe4 N42 C136 C137 -173(2) . . . . ?
N43 N42 C136 C135 -179(2) . . . . ?
Fe4 N42 C136 C135 13(3) . . . . ?
N41 C135 C136 C137 -178(3) . . . . ?
C134 C135 C136 C137 0(6) . . . . ?
N41 C135 C136 N42 -7(4) . . . . ?
C134 C135 C136 N42 171(3) . . . . ?
N42 C136 C137 C138 7(4) . . . . ?
C135 C136 C137 C138 178(3) . . . . ?
N42 N43 C138 C137 3(3) . . . . ?
N42 N43 C138 C139 173(2) . . . . ?
C136 C137 C138 N43 -6(3) . . . . ?
C136 C137 C138 C139 -175(3) . . . . ?
N43 C138 C139 C143 -37(4) . . . . ?
C137 C138 C139 C143 130(4) . . . . ?
N43 C138 C139 C140 146(3) . . . . ?
C137 C138 C139 C140 -47(4) . . . . ?
C143 C139 C140 C141 3(5) . . . . ?
C138 C139 C140 C141 180(3) . . . . ?
C139 C140 C141 C142 -1(5) . . . . ?
C143 N44 C142 C141 4(5) . . . . ?
C140 C141 C142 N44 -3(5) . . . . ?
C142 N44 C143 C139 -2(7) . . . . ?
C140 C139 C143 N44 -2(6) . . . . ?
C138 C139 C143 N44 -178(4) . . . . ?
C148 N45 C144 C145 -2(3) . . . . ?
Fe4 N45 C144 C145 -174.7(18) . . . . ?
N45 C144 C145 C146 0(4) . . . . ?
C144 C145 C146 C147 -2(4) . . . . ?
C145 C146 C147 C148 7(3) . . . . ?
C144 N45 C148 C147 7(3) . . . . ?
Fe4 N45 C148 C147 -179.3(17) . . . . ?
C144 N45 C148 C149 -175.3(18) . . . . ?
Fe4 N45 C148 C149 -2(2) . . . . ?
C146 C147 C148 N45 -9(3) . . . . ?
C146 C147 C148 C149 173(2) . . . . ?
N47 N46 C149 C150 2(3) . . . . ?
Fe4 N46 C149 C150 -169.5(15) . . . . ?
N47 N46 C149 C148 -179.5(19) . . . . ?
Fe4 N46 C149 C148 9(2) . . . . ?
N45 C148 C149 N46 -5(3) . . . . ?
C147 C148 C149 N46 173(2) . . . . ?
N45 C148 C149 C150 173(2) . . . . ?
C147 C148 C149 C150 -9(4) . . . . ?
N46 C149 C150 C151 -2(3) . . . . ?
C148 C149 C150 C151 180(3) . . . . ?
N46 N47 C151 C150 -1(3) . . . . ?
N46 N47 C151 C152 173(4) . . . . ?
C149 C150 C151 N47 2(3) . . . . ?
C149 C150 C151 C152 -171(4) . . . . ?
N47 C151 C152 C156 -37(7) . . . . ?
C150 C151 C152 C156 135(5) . . . . ?
N47 C151 C152 C153 146(4) . . . . ?
C150 C151 C152 C153 -42(6) . . . . ?
C156 C152 C153 C154 3(6) . . . . ?
C151 C152 C153 C154 180(4) . . . . ?
C152 C153 C154 C155 2(6) . . . . ?
C156 N48 C155 C154 -1(5) . . . . ?
C153 C154 C155 N48 -3(6) . . . . ?
C151 C152 C156 N48 176(5) . . . . ?
C153 C152 C156 N48 -7(7) . . . . ?
C155 N48 C156 C152 6(6) . . . . ?
C223 N138 N139 C225 4(4) . . . . ?
Fe14 N138 N139 C225 174(3) . . . . ?
C236 N142 N143 C238 1(3) . . . . ?
Fe14 N142 N143 C238 168(2) . . . . ?
C249 N146 N147 C251 -1(3) . . . . ?
Fe14 N146 N147 C251 166(2) . . . . ?
C222 N137 C218 C219 8(3) . . . . ?
Fe14 N137 C218 C219 -173.8(18) . . . . ?
N137 C218 C219 C220 -3(4) . . . . ?
C218 C219 C220 C221 -6(5) . . . . ?
C219 C220 C221 C222 12(5) . . . . ?
C220 C221 C222 N137 -7(5) . . . . ?
C220 C221 C222 C223 168(3) . . . . ?
C218 N137 C222 C221 -2(4) . . . . ?
Fe14 N137 C222 C221 179(2) . . . . ?
C218 N137 C222 C223 -179(2) . . . . ?
Fe14 N137 C222 C223 3(3) . . . . ?
N139 N138 C223 C224 -2(3) . . . . ?
Fe14 N138 C223 C224 -175(2) . . . . ?
N139 N138 C223 C222 -176(3) . . . . ?
Fe14 N138 C223 C222 11(3) . . . . ?
C221 C222 C223 N138 175(3) . . . . ?
N137 C222 C223 N138 -9(4) . . . . ?
C221 C222 C223 C224 3(5) . . . . ?
N137 C222 C223 C224 179(3) . . . . ?
N138 C223 C224 C225 0(3) . . . . ?
C222 C223 C224 C225 173(3) . . . . ?
N138 N139 C225 C224 -3(4) . . . . ?
N138 N139 C225 C226 -180(3) . . . . ?
C223 C224 C225 N139 2(3) . . . . ?
C223 C224 C225 C226 178(3) . . . . ?
N139 C225 C226 C230 -50(5) . . . . ?
C224 C225 C226 C230 134(4) . . . . ?
N139 C225 C226 C227 142(4) . . . . ?
C224 C225 C226 C227 -34(5) . . . . ?
C230 C226 C227 C228 0(4) . . . . ?
C225 C226 C227 C228 169(4) . . . . ?
C226 C227 C228 C229 2(5) . . . . ?
C227 C228 C229 N140 -4(5) . . . . ?
C228 C229 N140 C230 4(4) . . . . ?
C229 N140 C230 C226 -2(4) . . . . ?
C227 C226 C230 N140 0(5) . . . . ?
C225 C226 C230 N140 -169(3) . . . . ?
C235 N141 C231 C232 3(3) . . . . ?
Fe14 N141 C231 C232 -178.2(19) . . . . ?
N141 C231 C232 C233 -4(4) . . . . ?
C231 C232 C233 C234 1(4) . . . . ?
C232 C233 C234 C235 3(5) . . . . ?
C231 N141 C235 C234 1(4) . . . . ?
Fe14 N141 C235 C234 -177(2) . . . . ?
C231 N141 C235 C236 179(2) . . . . ?
Fe14 N141 C235 C236 0(3) . . . . ?
C233 C234 C235 N141 -5(5) . . . . ?
C233 C234 C235 C236 178(3) . . . . ?
N143 N142 C236 C237 1(3) . . . . ?
Fe14 N142 C236 C237 -169(2) . . . . ?
N143 N142 C236 C235 177(2) . . . . ?
Fe14 N142 C236 C235 7(3) . . . . ?
N141 C235 C236 C237 169(4) . . . . ?
C234 C235 C236 C237 -13(6) . . . . ?
N141 C235 C236 N142 -5(3) . . . . ?
C234 C235 C236 N142 173(3) . . . . ?
N142 C236 C237 C238 -4(4) . . . . ?
C235 C236 C237 C238 -177(4) . . . . ?
N142 N143 C238 C237 -3(4) . . . . ?
N142 N143 C238 C239 179(3) . . . . ?
C236 C237 C238 N143 4(4) . . . . ?
C236 C237 C238 C239 -179(4) . . . . ?
N143 C238 C239 C240 139(4) . . . . ?
C237 C238 C239 C240 -37(6) . . . . ?
N143 C238 C239 C243 -45(6) . . . . ?
C237 C238 C239 C243 138(5) . . . . ?
C243 C239 C240 C241 0(5) . . . . ?
C238 C239 C240 C241 175(3) . . . . ?
C239 C240 C241 C242 1(5) . . . . ?
C243 N144 C242 C241 1(7) . . . . ?
C240 C241 C242 N144 -1(6) . . . . ?
C242 N144 C243 C239 0(7) . . . . ?
C240 C239 C243 N144 -1(7) . . . . ?
C238 C239 C243 N144 -175(4) . . . . ?
C248 N145 C244 C245 -4(3) . . . . ?
Fe14 N145 C244 C245 -178.2(18) . . . . ?
N145 C244 C245 C246 5(4) . . . . ?
C244 C245 C246 C247 -4(4) . . . . ?
C245 C246 C247 C248 3(4) . . . . ?
C244 N145 C248 C247 3(3) . . . . ?
Fe14 N145 C248 C247 178.0(19) . . . . ?
C244 N145 C248 C249 -180(2) . . . . ?
Fe14 N145 C248 C249 -5(2) . . . . ?
C246 C247 C248 N145 -3(4) . . . . ?
C246 C247 C248 C249 -179(2) . . . . ?
N147 N146 C249 C250 1(3) . . . . ?
Fe14 N146 C249 C250 -169.4(16) . . . . ?
N147 N146 C249 C248 -180(2) . . . . ?
Fe14 N146 C249 C248 10(2) . . . . ?
N145 C248 C249 N146 -3(3) . . . . ?
C247 C248 C249 N146 174(2) . . . . ?
N145 C248 C249 C250 176(2) . . . . ?
C247 C248 C249 C250 -7(4) . . . . ?
N146 C249 C250 C251 -1(3) . . . . ?
C248 C249 C250 C251 180(3) . . . . ?
N146 N147 C251 C250 0(4) . . . . ?
N146 N147 C251 C252 -176(4) . . . . ?
C249 C250 C251 N147 1(3) . . . . ?
C249 C250 C251 C252 176(4) . . . . ?
N147 C251 C252 C253 138(6) . . . . ?
C250 C251 C252 C253 -37(8) . . . . ?
N147 C251 C252 C256 -45(6) . . . . ?
C250 C251 C252 C256 140(4) . . . . ?
C256 C252 C253 C254 -1(8) . . . . ?
C251 C252 C253 C254 175(5) . . . . ?
C252 C253 C254 C255 -7(7) . . . . ?
C256 N148 C255 C254 1(6) . . . . ?
C253 C254 C255 N148 7(6) . . . . ?
C255 N148 C256 C252 -10(6) . . . . ?
C253 C252 C256 N148 11(8) . . . . ?
C251 C252 C256 N148 -166(5) . . . . ?
