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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/7/71/61/7716125.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_7716125
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(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.868(4)
_cell_length_b                   38.826(4)
_cell_length_c                   32.701(3)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.17
_cell_volume                     40752(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            468501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.469
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             18163
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3725
_refine_ls_number_reflns         43246
_refine_ls_number_restraints     5478
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0905
_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)+(0.1340P)²+242.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34871
_reflns_number_total             43246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00578c2.cif
_cod_data_source_block           Fe4Td_100K
_cod_depositor_comments
'Adding full bibliography for 7716118--7716126.cif.'
_cod_original_cell_volume        40753(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716125
_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   0.922
_shelx_estimated_absorpt_t_max   0.960
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 0.91026(2) 0.51888(2) 0.81144(2) 0.02782(12) Uani 1 1 d . . . . .
N1 N 0.96407(10) 0.53960(8) 0.83536(14) 0.0325(7) Uani 1 1 d . . . . .
N2 N 0.91611(9) 0.55406(8) 0.85808(12) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.89604(9) 0.56340(8) 0.87690(12) 0.0271(6) Uani 1 1 d . . . . .
H3B H 0.871584 0.555391 0.865567 0.033 Uiso 1 1 calc R U . . .
N4 N 0.84762(12) 0.62637(10) 0.93814(14) 0.0407(8) Uani 1 1 d . . . . .
N5 N 0.90726(12) 0.48648(9) 0.76186(15) 0.0393(8) Uani 1 1 d . . . . .
N6 N 0.88064(10) 0.54801(8) 0.74937(13) 0.0312(6) Uani 1 1 d . . . . .
N7 N 0.86591(10) 0.58022(9) 0.73643(12) 0.0321(7) Uani 1 1 d . . . . .
H7B H 0.865011 0.594352 0.756746 0.039 Uiso 1 1 calc R U . . .
N8 N 0.78709(16) 0.66731(14) 0.64489(18) 0.0684(14) Uani 1 1 d . U . . .
N9 N 0.93732(11) 0.48563(8) 0.87080(14) 0.0344(7) Uani 1 1 d . . . . .
N10 N 0.86055(10) 0.49613(8) 0.79476(12) 0.0306(6) Uani 1 1 d . . . . .
N11 N 0.81931(10) 0.49713(9) 0.75634(13) 0.0335(7) Uani 1 1 d . . . . .
H11B H 0.806400 0.513068 0.732019 0.040 Uiso 1 1 calc R U . . .
N12 N 0.68677(14) 0.49200(19) 0.67930(18) 0.0811(19) Uani 1 1 d . . . . .
C1 C 0.98677(14) 0.53105(11) 0.8196(2) 0.0422(10) Uani 1 1 d . . . . .
H1A H 0.976650 0.513452 0.794226 0.051 Uiso 1 1 calc R U . . .
C2 C 1.02398(17) 0.54683(14) 0.8389(2) 0.0573(13) Uani 1 1 d . . . . .
H2A H 1.039118 0.540195 0.826947 0.069 Uiso 1 1 calc R U . . .
C3 C 1.03892(17) 0.57230(15) 0.8758(3) 0.0632(15) Uani 1 1 d . . . . .
H3A H 1.064732 0.583198 0.889840 0.076 Uiso 1 1 calc R U . . .
C4 C 1.01616(15) 0.58196(12) 0.8922(2) 0.0488(11) Uani 1 1 d . . . . .
H4A H 1.025878 0.599663 0.917386 0.059 Uiso 1 1 calc R U . . .
C5 C 0.97868(12) 0.56514(10) 0.87106(16) 0.0331(8) Uani 1 1 d . . . . .
C6 C 0.95176(11) 0.57215(9) 0.88523(15) 0.0292(7) Uani 1 1 d . . . . .
C7 C 0.95453(12) 0.59321(10) 0.92167(15) 0.0318(8) Uani 1 1 d . . . . .
H7A H 0.976415 0.608629 0.945486 0.038 Uiso 1 1 calc R U . . .
C8 C 0.91855(11) 0.58683(9) 0.91568(14) 0.0286(7) Uani 1 1 d . . . . .
C9 C 0.90371(12) 0.60134(9) 0.94302(15) 0.0304(7) Uani 1 1 d . . . . .
C10 C 0.93041(14) 0.60596(10) 0.99682(16) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.958920 0.599626 1.016843 0.043 Uiso 1 1 calc R U . . .
C11 C 0.91494(15) 0.61990(10) 1.02088(17) 0.0389(9) Uani 1 1 d . . . . .
H11A H 0.932355 0.622560 1.057633 0.047 Uiso 1 1 calc R U . . .
C12 C 0.87345(15) 0.62986(11) 0.99000(17) 0.0408(9) Uani 1 1 d . . . . .
H12A H 0.862893 0.639584 1.006389 0.049 Uiso 1 1 calc R U . . .
C13 C 0.86235(13) 0.61207(10) 0.91547(16) 0.0342(8) Uani 1 1 d . . . . .
H13A H 0.843856 0.608992 0.878782 0.041 Uiso 1 1 calc R U . . .
C14 C 0.91819(19) 0.45323(12) 0.7704(2) 0.0553(13) Uani 1 1 d . . . . .
H14A H 0.931582 0.443852 0.804111 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9103(3) 0.43199(15) 0.7306(3) 0.0783(18) Uani 1 1 d . U . . .
H15A H 0.916817 0.408147 0.736887 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8931(3) 0.44569(16) 0.6825(3) 0.0832(19) Uani 1 1 d . U . . .
H16A H 0.888270 0.431517 0.655515 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8830(2) 0.48000(15) 0.6736(2) 0.0641(15) Uani 1 1 d . . . . .
H17A H 0.871891 0.490156 0.640952 0.077 Uiso 1 1 calc R U . . .
C18 C 0.88955(16) 0.49973(12) 0.71402(19) 0.0450(10) Uani 1 1 d . . . . .
C19 C 0.87655(13) 0.53525(11) 0.70814(16) 0.0372(9) Uani 1 1 d . . . . .
C20 C 0.85882(14) 0.55971(13) 0.66838(17) 0.0441(10) Uani 1 1 d . . . . .
H20A H 0.852485 0.557238 0.635255 0.053 Uiso 1 1 calc R U . . .
C21 C 0.85253(13) 0.58825(13) 0.68786(16) 0.0405(10) Uani 1 1 d . . . . .
C22 C 0.83456(15) 0.62204(14) 0.66425(17) 0.0482(12) Uani 1 1 d . . . . .
C23 C 0.84416(19) 0.63843(16) 0.6349(2) 0.0656(16) Uani 1 1 d . U . . .
H23A H 0.863116 0.628235 0.630786 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8257(2) 0.66969(19) 0.6118(3) 0.0795(18) Uani 1 1 d . U . . .
H24A H 0.832211 0.681736 0.592407 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7975(2) 0.68299(19) 0.6176(3) 0.0814(18) Uani 1 1 d . U . . .
H25A H 0.784646 0.704404 0.601406 0.098 Uiso 1 1 calc R U . . .
C26 C 0.80591(16) 0.63770(15) 0.66803(19) 0.0558(13) Uani 1 1 d . U . . .
H26A H 0.799466 0.626653 0.688181 0.067 Uiso 1 1 calc R U . . .
C27 C 0.97770(14) 0.48452(11) 0.91300(18) 0.0402(9) Uani 1 1 d . . . . .
H27A H 0.996811 0.499341 0.914267 0.048 Uiso 1 1 calc R U . . .
C28 C 0.99261(17) 0.46265(13) 0.9547(2) 0.0520(11) Uani 1 1 d . . . . .
H28A H 1.021146 0.463174 0.984502 0.062 Uiso 1 1 calc R U . . .
C29 C 0.96521(17) 0.44002(13) 0.9523(2) 0.0529(12) Uani 1 1 d . . . . .
H29A H 0.974796 0.424521 0.980157 0.063 Uiso 1 1 calc R U . . .
C30 C 0.92379(16) 0.44032(12) 0.9089(2) 0.0474(11) Uani 1 1 d . . . . .
H30A H 0.904561 0.424836 0.906249 0.057 Uiso 1 1 calc R U . . .
C31 C 0.91064(13) 0.46347(10) 0.86926(17) 0.0360(8) Uani 1 1 d . . . . .
C32 C 0.86761(14) 0.46835(10) 0.82393(16) 0.0357(8) Uani 1 1 d . . . . .
C33 C 0.83045(15) 0.45103(12) 0.80325(18) 0.0426(10) Uani 1 1 d . . . . .
H33A H 0.826791 0.430603 0.816013 0.051 Uiso 1 1 calc R U . . .
C34 C 0.80020(14) 0.47004(12) 0.76023(17) 0.0421(10) Uani 1 1 d . . . . .
C35 C 0.75486(15) 0.46586(16) 0.72450(18) 0.0534(13) Uani 1 1 d . . . . .
C36 C 0.7371(2) 0.4335(2) 0.7076(2) 0.0750(17) Uani 1 1 d . U . . .
H36A H 0.754027 0.413602 0.717554 0.090 Uiso 1 1 calc R U . . .
C37 C 0.6942(2) 0.4306(3) 0.6759(3) 0.092(2) Uani 1 1 d . U . . .
H37A H 0.681241 0.408744 0.663181 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6709(2) 0.4590(3) 0.6632(3) 0.092(2) Uani 1 1 d . U . . .
H38A H 0.641481 0.456218 0.641689 0.111 Uiso 1 1 calc R U . . .
C39 C 0.72870(15) 0.49413(18) 0.70961(18) 0.0593(15) Uani 1 1 d . . . . .
H39A H 0.741117 0.516259 0.721518 0.071 Uiso 1 1 calc R U . . .
Fe2 Fe 0.81077(3) 0.74012(2) 0.91695(3) 0.0542(2) Uani 1 1 d . . . . .
N13 N 0.85577(15) 0.73414(11) 0.99297(16) 0.0524(11) Uani 1 1 d . . . . .
N14 N 0.85099(14) 0.71350(10) 0.91553(16) 0.0479(10) Uani 1 1 d . . . . .
N15 N 0.85417(13) 0.70193(10) 0.87920(15) 0.0461(9) Uani 1 1 d . . . . .
H15B H 0.833966 0.702545 0.845398 0.055 Uiso 1 1 calc R U . . .
N16 N 0.88824(12) 0.63737(9) 0.80200(14) 0.0365(7) Uani 1 1 d . . . . .
N17 N 0.83581(18) 0.78348(12) 0.91447(19) 0.0609(13) Uani 1 1 d . . . . .
N18 N 0.77133(16) 0.74950(12) 0.84162(18) 0.0587(13) Uani 1 1 d . . . . .
N19 N 0.73650(16) 0.73578(13) 0.79942(17) 0.0624(14) Uani 1 1 d . . . . .
H19A H 0.725867 0.715844 0.798597 0.075 Uiso 1 1 calc R U . . .
N20 N 0.64132(17) 0.70695(16) 0.63573(18) 0.0777(18) Uani 1 1 d . . . . .
N21 N 0.77267(17) 0.76452(12) 0.92672(17) 0.0641(14) Uani 1 1 d . . . . .
N22 N 0.78008(14) 0.70042(11) 0.91508(15) 0.0518(11) Uani 1 1 d . . . . .
N23 N 0.78068(13) 0.66586(11) 0.91268(14) 0.0498(10) Uani 1 1 d . . . . .
H23B H 0.796198 0.654312 0.907241 0.060 Uiso 1 1 calc R U . . .
N24 N 0.73730(13) 0.55927(13) 0.87696(15) 0.0536(11) Uani 1 1 d . . . . .
C40 C 0.8563(2) 0.74583(15) 1.0322(2) 0.0611(15) Uani 1 1 d . . . . .
H40A H 0.832172 0.756980 1.023801 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8903(2) 0.74240(17) 1.0839(2) 0.0697(17) Uani 1 1 d . . . . .
H41A H 0.889432 0.751387 1.110305 0.084 Uiso 1 1 calc R U . . .
C42 C 0.9255(2) 0.72576(18) 1.0971(2) 0.0707(17) Uani 1 1 d . . . . .
H42A H 0.949092 0.722852 1.132607 0.085 Uiso 1 1 calc R U . . .
C43 C 0.92594(18) 0.71340(14) 1.0577(2) 0.0561(13) Uani 1 1 d . . . . .
H43A H 0.949802 0.701956 1.065595 0.067 Uiso 1 1 calc R U . . .
C44 C 0.89088(16) 0.71804(11) 1.00645(19) 0.0454(10) Uani 1 1 d . . . . .
C45 C 0.88767(16) 0.70747(11) 0.96139(18) 0.0423(10) Uani 1 1 d . . . . .
C46 C 0.91546(15) 0.69240(11) 0.95523(19) 0.0416(9) Uani 1 1 d . . . . .
H46A H 0.943567 0.685835 0.981693 0.050 Uiso 1 1 calc R U . . .
C47 C 0.89288(15) 0.68921(11) 0.90209(18) 0.0414(10) Uani 1 1 d . . . . .
C48 C 0.90491(15) 0.67460(10) 0.87180(18) 0.0385(9) Uani 1 1 d . . . . .
C49 C 0.94451(16) 0.68038(11) 0.8866(2) 0.0454(10) Uani 1 1 d . . . . .
H49A H 0.963906 0.694578 0.915616 0.054 Uiso 1 1 calc R U . . .
C50 C 0.95500(16) 0.66492(12) 0.8578(2) 0.0465(11) Uani 1 1 d . . . . .
H50A H 0.981568 0.668831 0.866467 0.056 Uiso 1 1 calc R U . . .
C51 C 0.92659(15) 0.64392(11) 0.81684(19) 0.0409(9) Uani 1 1 d . . . . .
H51A H 0.934413 0.633402 0.797821 0.049 Uiso 1 1 calc R U . . .
C52 C 0.87765(15) 0.65283(10) 0.82903(17) 0.0380(9) Uani 1 1 d . . . . .
H52A H 0.850574 0.648914 0.818846 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8714(2) 0.79864(15) 0.9540(3) 0.0669(18) Uani 1 1 d . . . . .
H53A H 0.886570 0.788692 0.987665 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8870(2) 0.82839(16) 0.9476(3) 0.0730(18) Uani 1 1 d . . . . .
H54A H 0.912394 0.838367 0.976230 0.088 Uiso 1 1 calc R U . . .
C55 C 0.8643(3) 0.8432(2) 0.8979(3) 0.085(2) Uani 1 1 d . . . . .
H55A H 0.874261 0.863266 0.892228 0.101 Uiso 1 1 calc R U . . .
C56 C 0.8279(3) 0.8286(2) 0.8581(3) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.811717 0.838753 0.824525 0.104 Uiso 1 1 calc R U . . .
C57 C 0.8142(2) 0.79854(17) 0.8666(3) 0.0709(19) Uani 1 1 d . . . . .
C58 C 0.7771(2) 0.77980(17) 0.8264(3) 0.0686(19) Uani 1 1 d . . . . .
C59 C 0.7452(2) 0.7856(2) 0.7740(3) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.741821 0.804938 0.753816 0.095 Uiso 1 1 calc R U . . .
C60 C 0.7197(2) 0.7573(2) 0.7575(2) 0.074(2) Uani 1 1 d . . . . .
C61 C 0.6816(2) 0.74825(19) 0.7052(2) 0.075(2) Uani 1 1 d . . . . .
C62 C 0.6524(2) 0.7742(2) 0.6733(2) 0.0847(18) Uani 1 1 d . U . . .
H62A H 0.656444 0.797271 0.685351 0.102 Uiso 1 1 calc R U . . .
C63 C 0.6176(2) 0.7650(2) 0.6235(3) 0.0886(19) Uani 1 1 d . U . . .
H63A H 0.596827 0.781695 0.601427 0.106 Uiso 1 1 calc R U . . .
C64 C 0.6134(2) 0.7323(2) 0.6065(3) 0.0862(18) Uani 1 1 d . U . . .
H64A H 0.589458 0.726804 0.572228 0.103 Uiso 1 1 calc R U . . .
C65 C 0.6744(2) 0.71538(19) 0.6846(2) 0.075(2) Uani 1 1 d . . . . .
H65A H 0.693911 0.697814 0.706221 0.090 Uiso 1 1 calc R U . . .
C66 C 0.7708(2) 0.79851(16) 0.9324(2) 0.0690(18) Uani 1 1 d . . . . .
H66A H 0.789212 0.813383 0.932379 0.083 Uiso 1 1 calc R U . . .
C67 C 0.7425(2) 0.81278(17) 0.9384(3) 0.078(2) Uani 1 1 d . . . . .
H67A H 0.741760 0.836940 0.942358 0.094 Uiso 1 1 calc R U . . .
C68 C 0.7157(2) 0.79131(18) 0.9384(3) 0.079(2) Uani 1 1 d . . . . .
H68A H 0.696390 0.800596 0.942604 0.095 Uiso 1 1 calc R U . . .
C69 C 0.7169(2) 0.75624(17) 0.9324(2) 0.073(2) Uani 1 1 d . . . . .
H69A H 0.698406 0.741048 0.931818 0.087 Uiso 1 1 calc R U . . .
C70 C 0.7464(2) 0.74379(16) 0.9272(2) 0.0650(17) Uani 1 1 d . . . . .
C71 C 0.75192(19) 0.70751(15) 0.9229(2) 0.0576(15) Uani 1 1 d . . . . .
C72 C 0.73484(19) 0.67738(16) 0.9260(2) 0.0621(16) Uani 1 1 d . . . . .
H72A H 0.714517 0.675350 0.931271 0.075 Uiso 1 1 calc R U . . .
C73 C 0.75447(17) 0.65101(15) 0.91965(18) 0.0524(13) Uani 1 1 d . . . . .
C74 C 0.74933(17) 0.61384(15) 0.91906(19) 0.0536(13) Uani 1 1 d . . . . .
C75 C 0.7474(2) 0.59796(17) 0.9554(2) 0.0702(17) Uani 1 1 d . . . . .
H75A H 0.750417 0.611093 0.982067 0.084 Uiso 1 1 calc R U . . .
C76 C 0.7411(3) 0.56287(18) 0.9525(3) 0.080(2) Uani 1 1 d . . . . .
H76A H 0.739762 0.551538 0.977238 0.096 Uiso 1 1 calc R U . . .
C77 C 0.7367(2) 0.54443(17) 0.9133(2) 0.0647(15) Uani 1 1 d . . . . .
H77A H 0.733015 0.520188 0.912052 0.078 Uiso 1 1 calc R U . . .
C78 C 0.74387(15) 0.59311(16) 0.88034(18) 0.0517(12) Uani 1 1 d . . . . .
H78A H 0.744917 0.603743 0.855006 0.062 Uiso 1 1 calc R U . . .
Fe3 Fe 0.61256(4) 0.49950(7) 0.74173(5) 0.0357(4) Uani 0.522(4) 1 d . U P A 1
N25 N 0.6041(3) 0.4508(2) 0.7170(3) 0.0420(16) Uani 0.522(4) 1 d . U P A 1
N26 N 0.6705(2) 0.4863(3) 0.7753(4) 0.0302(17) Uani 0.522(4) 1 d . U P A 1
N27 N 0.7090(4) 0.5002(2) 0.8080(4) 0.0296(19) Uani 0.522(4) 1 d . U P A 1
H27E H 0.713955 0.521909 0.817792 0.036 Uiso 0.522(4) 1 calc R U P A 1
N28 N 0.8400(10) 0.5204(6) 0.8777(12) 0.029(3) Uani 0.522(4) 1 d . U P A 1
N29 N 0.6205(3) 0.4879(3) 0.8073(4) 0.0401(19) Uani 0.522(4) 1 d . U P A 1
N30 N 0.6252(2) 0.5455(3) 0.7732(3) 0.0359(16) Uani 0.522(4) 1 d . U P A 1
N31 N 0.6289(3) 0.5774(3) 0.7630(4) 0.0362(19) Uani 0.522(4) 1 d . U P A 1
H31A H 0.628230 0.583038 0.736500 0.043 Uiso 0.522(4) 1 calc R U P A 1
N32 N 0.6730(3) 0.6847(3) 0.7868(4) 0.038(2) Uani 0.522(4) 1 d . U P A 1
N33 N 0.5509(2) 0.5081(2) 0.7004(3) 0.0416(15) Uani 0.522(4) 1 d . U P A 1
N34 N 0.5991(2) 0.5159(2) 0.6764(3) 0.0357(15) Uani 0.522(4) 1 d . U P A 1
N35 N 0.6192(3) 0.5201(2) 0.6559(3) 0.0338(17) Uani 0.522(4) 1 d . U P A 1
H35D H 0.646089 0.517108 0.672860 0.041 Uiso 0.522(4) 1 calc R U P A 1
N36 N 0.6502(3) 0.5617(2) 0.5599(4) 0.0323(18) Uani 0.522(4) 1 d . U P A 1
C79 C 0.5672(3) 0.4341(4) 0.6839(6) 0.065(3) Uani 0.522(4) 1 d . U P A 1
H79A H 0.541981 0.446007 0.669988 0.078 Uiso 0.522(4) 1 calc R U P A 1
C80 C 0.5655(4) 0.4005(4) 0.6700(7) 0.087(5) Uani 0.522(4) 1 d . U P A 1
H80A H 0.539111 0.389862 0.645905 0.104 Uiso 0.522(4) 1 calc R U P A 1
C81 C 0.6018(4) 0.3815(4) 0.6906(6) 0.079(4) Uani 0.522(4) 1 d . U P A 1
H81A H 0.600756 0.357930 0.682063 0.095 Uiso 0.522(4) 1 calc R U P A 1
C82 C 0.6387(3) 0.3986(3) 0.7235(5) 0.052(3) Uani 0.522(4) 1 d . U P A 1
H82A H 0.664256 0.387145 0.737691 0.063 Uiso 0.522(4) 1 calc R U P A 1
C83 C 0.6386(3) 0.4325(3) 0.7359(4) 0.0387(19) Uani 0.522(4) 1 d . U P A 1
C84 C 0.6766(3) 0.4529(3) 0.7708(4) 0.0318(19) Uani 0.522(4) 1 d . U P A 1
C85 C 0.7192(3) 0.4455(3) 0.8006(4) 0.0289(19) Uani 0.522(4) 1 d . U P A 1
H85A H 0.731798 0.423924 0.804243 0.035 Uiso 0.522(4) 1 calc R U P A 1
C86 C 0.7389(4) 0.4765(3) 0.8236(5) 0.027(2) Uani 0.522(4) 1 d . U P A 1
C87 C 0.7834(5) 0.4852(4) 0.8587(7) 0.023(3) Uani 0.522(4) 1 d . U P A 1
C88 C 0.8133(5) 0.4632(4) 0.9004(6) 0.030(3) Uani 0.522(4) 1 d . U P A 1
H88A H 0.804579 0.443356 0.908367 0.036 Uiso 0.522(4) 1 calc R U P A 1
C89 C 0.8548(6) 0.4710(6) 0.9291(8) 0.031(3) Uani 0.522(4) 1 d . U P A 1
H89A H 0.875267 0.456925 0.957573 0.037 Uiso 0.522(4) 1 calc R U P A 1
C90 C 0.8657(10) 0.4987(8) 0.9162(14) 0.034(4) Uani 0.522(4) 1 d . U P A 1
H90A H 0.894695 0.503363 0.936399 0.041 Uiso 0.522(4) 1 calc R U P A 1
C91 C 0.7985(7) 0.5133(5) 0.8499(9) 0.029(3) Uani 0.522(4) 1 d . U P A 1
H91A H 0.779045 0.528689 0.822857 0.034 Uiso 0.522(4) 1 calc R U P A 1
C92 C 0.6200(4) 0.4558(4) 0.8232(5) 0.053(2) Uani 0.522(4) 1 d . U P A 1
H92A H 0.615660 0.436565 0.802359 0.063 Uiso 0.522(4) 1 calc R U P A 1
C93 C 0.6258(5) 0.4502(4) 0.8698(5) 0.063(3) Uani 0.522(4) 1 d . U P A 1
H93A H 0.625581 0.427616 0.880788 0.075 Uiso 0.522(4) 1 calc R U P A 1
C94 C 0.6318(5) 0.4789(4) 0.8990(6) 0.058(3) Uani 0.522(4) 1 d . U P A 1
H94A H 0.635124 0.475884 0.930193 0.070 Uiso 0.522(4) 1 calc R U P A 1
C95 C 0.6331(4) 0.5117(4) 0.8837(5) 0.051(3) Uani 0.522(4) 1 d . U P A 1
H95A H 0.637764 0.531244 0.904095 0.061 Uiso 0.522(4) 1 calc R U P A 1
C96 C 0.6272(4) 0.5149(3) 0.8371(5) 0.043(2) Uani 0.522(4) 1 d . U P A 1
C97 C 0.6288(3) 0.5473(4) 0.8172(4) 0.039(2) Uani 0.522(4) 1 d . U P A 1
C98 C 0.6335(3) 0.5815(4) 0.8323(4) 0.041(2) Uani 0.522(4) 1 d . U P A 1
H98A H 0.636008 0.589977 0.861435 0.049 Uiso 0.522(4) 1 calc R U P A 1
C99 C 0.6337(3) 0.6009(3) 0.7974(4) 0.0370(19) Uani 0.522(4) 1 d . U P A 1
C100 C 0.6391(3) 0.6385(4) 0.7950(4) 0.0363(19) Uani 0.522(4) 1 d . U P A 1
C101 C 0.6173(4) 0.6614(4) 0.8027(5) 0.051(2) Uani 0.522(4) 1 d . U P A 1
H10B H 0.598653 0.653213 0.808649 0.062 Uiso 0.522(4) 1 calc R U P A 1
C102 C 0.6231(5) 0.6957(4) 0.8014(6) 0.057(3) Uani 0.522(4) 1 d . U P A 1
H10C H 0.608207 0.711886 0.806031 0.068 Uiso 0.522(4) 1 calc R U P A 1
C103 C 0.6514(4) 0.7072(3) 0.7933(4) 0.049(2) Uani 0.522(4) 1 d . U P A 1
H10D H 0.655342 0.731187 0.792463 0.059 Uiso 0.522(4) 1 calc R U P A 1
C104 C 0.6662(4) 0.6510(3) 0.7868(4) 0.037(2) Uani 0.522(4) 1 d . U P A 1
H10E H 0.680574 0.635070 0.780962 0.045 Uiso 0.522(4) 1 calc R U P A 1
C105 C 0.5272(3) 0.5007(3) 0.7150(4) 0.047(2) Uani 0.522(4) 1 d . U P A 1
H10F H 0.540199 0.491330 0.748664 0.057 Uiso 0.522(4) 1 calc R U P A 1
C106 C 0.4848(3) 0.5063(3) 0.6827(4) 0.052(2) Uani 0.522(4) 1 d . U P A 1
H10G H 0.469024 0.500562 0.694122 0.062 Uiso 0.522(4) 1 calc R U P A 1
C107 C 0.4653(3) 0.5202(3) 0.6338(4) 0.056(2) Uani 0.522(4) 1 d . U P A 1
H10H H 0.436193 0.524469 0.611224 0.067 Uiso 0.522(4) 1 calc R U P A 1
C108 C 0.4894(3) 0.5276(3) 0.6186(4) 0.046(2) Uani 0.522(4) 1 d . U P A 1
H10I H 0.477025 0.537330 0.585363 0.055 Uiso 0.522(4) 1 calc R U P A 1
C109 C 0.5314(3) 0.5208(3) 0.6519(4) 0.0388(17) Uani 0.522(4) 1 d . U P A 1
C110 C 0.5596(3) 0.5240(3) 0.6387(4) 0.038(2) Uani 0.522(4) 1 d . U P A 1
C111 C 0.5524(4) 0.5324(3) 0.5927(5) 0.036(2) Uani 0.522(4) 1 d . U P A 1
H11F H 0.526742 0.538438 0.560283 0.044 Uiso 0.522(4) 1 calc R U P A 1
C112 C 0.5914(3) 0.5298(3) 0.6050(4) 0.033(2) Uani 0.522(4) 1 d . U P A 1
C113 C 0.6043(3) 0.5348(3) 0.5726(4) 0.0322(18) Uani 0.522(4) 1 d . U P A 1
C114 C 0.5795(3) 0.5223(3) 0.5212(4) 0.041(2) Uani 0.522(4) 1 d . U P A 1
H11G H 0.554812 0.509639 0.507595 0.049 Uiso 0.522(4) 1 calc R U P A 1
C115 C 0.5916(4) 0.5288(3) 0.4912(4) 0.047(2) Uani 0.522(4) 1 d . U P A 1
H11H H 0.576099 0.519804 0.456872 0.057 Uiso 0.522(4) 1 calc R U P A 1
C116 C 0.6267(3) 0.5485(3) 0.5118(4) 0.039(2) Uani 0.522(4) 1 d . U P A 1
H11I H 0.634615 0.553055 0.490480 0.047 Uiso 0.522(4) 1 calc R U P A 1
C117 C 0.6388(3) 0.5543(3) 0.5893(4) 0.030(2) Uani 0.522(4) 1 d . U P A 1
H11J H 0.655371 0.563017 0.623860 0.036 Uiso 0.522(4) 1 calc R U P A 1
Fe13 Fe 0.61113(5) 0.51890(9) 0.73901(6) 0.0385(5) Uani 0.478(4) 1 d . U P A 2
N125 N 0.5971(3) 0.4712(3) 0.7107(3) 0.0425(18) Uani 0.478(4) 1 d . U P A 2
N126 N 0.6671(3) 0.5019(3) 0.7694(4) 0.0344(19) Uani 0.478(4) 1 d . U P A 2
N127 N 0.7068(4) 0.5129(3) 0.8025(5) 0.027(2) Uani 0.478(4) 1 d . U P A 2
H12E H 0.713923 0.534227 0.814028 0.033 Uiso 0.478(4) 1 calc R U P A 2
N128 N 0.8376(11) 0.5267(7) 0.8725(13) 0.028(3) Uani 0.478(4) 1 d . U P A 2
N129 N 0.6209(3) 0.5056(3) 0.8053(4) 0.043(2) Uani 0.478(4) 1 d . U P A 2
N130 N 0.6287(3) 0.5627(4) 0.7759(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
N131 N 0.6329(3) 0.5956(3) 0.7653(3) 0.0332(17) Uani 0.478(4) 1 d . U P A 2
H13B H 0.631189 0.601734 0.738169 0.040 Uiso 0.478(4) 1 calc R U P A 2
N132 N 0.6823(3) 0.7001(3) 0.7940(4) 0.037(2) Uani 0.478(4) 1 d . U P A 2
N133 N 0.5516(3) 0.5329(3) 0.7012(3) 0.0484(19) Uani 0.478(4) 1 d . U P A 2
N134 N 0.5969(3) 0.5343(3) 0.6723(3) 0.0393(18) Uani 0.478(4) 1 d . U P A 2
N135 N 0.6160(3) 0.5369(3) 0.6500(4) 0.038(2) Uani 0.478(4) 1 d . U P A 2
H13K H 0.642881 0.534141 0.666734 0.045 Uiso 0.478(4) 1 calc R U P A 2
N136 N 0.6461(4) 0.5758(3) 0.5522(5) 0.039(2) Uani 0.478(4) 1 d . U P A 2
C179 C 0.5592(4) 0.4576(4) 0.6766(4) 0.055(3) Uani 0.478(4) 1 d . U P A 2
H17E H 0.535274 0.471296 0.663457 0.066 Uiso 0.478(4) 1 calc R U P A 2
C180 C 0.5543(5) 0.4233(5) 0.6598(6) 0.067(3) Uani 0.478(4) 1 d . U P A 2
H18D H 0.526987 0.414034 0.636023 0.080 Uiso 0.478(4) 1 calc R U P A 2
C181 C 0.5875(6) 0.4032(4) 0.6766(6) 0.065(3) Uani 0.478(4) 1 d . U P A 2
H18E H 0.583480 0.380190 0.664345 0.078 Uiso 0.478(4) 1 calc R U P A 2
C182 C 0.6275(5) 0.4162(4) 0.7120(5) 0.052(2) Uani 0.478(4) 1 d . U P A 2
H18F H 0.651384 0.402452 0.725297 0.063 Uiso 0.478(4) 1 calc R U P A 2
C183 C 0.6311(4) 0.4506(4) 0.7272(5) 0.044(2) Uani 0.478(4) 1 d . U P A 2
C184 C 0.6707(4) 0.4680(4) 0.7626(5) 0.036(2) Uani 0.478(4) 1 d . U P A 2
C185 C 0.7125(4) 0.4581(3) 0.7911(5) 0.036(2) Uani 0.478(4) 1 d . U P A 2
H18G H 0.723175 0.435911 0.792915 0.043 Uiso 0.478(4) 1 calc R U P A 2
C186 C 0.7342(5) 0.4875(3) 0.8158(6) 0.030(3) Uani 0.478(4) 1 d . U P A 2
C187 C 0.7802(7) 0.4933(5) 0.8501(8) 0.029(3) Uani 0.478(4) 1 d . U P A 2
C188 C 0.8058(5) 0.4702(5) 0.8902(7) 0.029(3) Uani 0.478(4) 1 d . U P A 2
H18H H 0.794546 0.450926 0.895553 0.035 Uiso 0.478(4) 1 calc R U P A 2
C189 C 0.8480(7) 0.4760(7) 0.9219(10) 0.038(4) Uani 0.478(4) 1 d . U P A 2
H18I H 0.866465 0.461010 0.950289 0.046 Uiso 0.478(4) 1 calc R U P A 2
C190 C 0.8640(10) 0.5047(8) 0.9122(15) 0.029(4) Uani 0.478(4) 1 d . U P A 2
H19B H 0.893205 0.508399 0.933441 0.035 Uiso 0.478(4) 1 calc R U P A 2
C191 C 0.7970(7) 0.5210(6) 0.8427(8) 0.024(3) Uani 0.478(4) 1 d . U P A 2
H19C H 0.778801 0.536538 0.815097 0.029 Uiso 0.478(4) 1 calc R U P A 2
C192 C 0.6190(5) 0.4735(5) 0.8193(6) 0.053(3) Uani 0.478(4) 1 d . U P A 2
H19D H 0.609874 0.455200 0.795118 0.063 Uiso 0.478(4) 1 calc R U P A 2
C193 C 0.6304(5) 0.4662(4) 0.8694(6) 0.057(3) Uani 0.478(4) 1 d . U P A 2
H19E H 0.631909 0.443076 0.880029 0.068 Uiso 0.478(4) 1 calc R U P A 2
C194 C 0.6393(5) 0.4934(4) 0.9021(6) 0.048(3) Uani 0.478(4) 1 d . U P A 2
H19F H 0.644187 0.489505 0.934205 0.057 Uiso 0.478(4) 1 calc R U P A 2
C195 C 0.6408(4) 0.5267(4) 0.8873(5) 0.043(2) Uani 0.478(4) 1 d . U P A 2
H19G H 0.647758 0.545820 0.909458 0.051 Uiso 0.478(4) 1 calc R U P A 2
C196 C 0.6318(4) 0.5308(4) 0.8389(5) 0.038(2) Uani 0.478(4) 1 d . U P A 2
C197 C 0.6337(3) 0.5641(4) 0.8196(4) 0.035(2) Uani 0.478(4) 1 d . U P A 2
C198 C 0.6412(3) 0.5978(3) 0.8389(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
H19H H 0.645903 0.605419 0.869747 0.044 Uiso 0.478(4) 1 calc R U P A 2
C199 C 0.6402(3) 0.6178(4) 0.8027(4) 0.0328(19) Uani 0.478(4) 1 d . U P A 2
C200 C 0.6467(3) 0.6549(3) 0.8023(4) 0.036(2) Uani 0.478(4) 1 d . U P A 2
C201 C 0.6285(4) 0.6786(5) 0.8139(5) 0.043(2) Uani 0.478(4) 1 d . U P A 2
H20E H 0.610529 0.671271 0.821335 0.051 Uiso 0.478(4) 1 calc R U P A 2
C202 C 0.6365(4) 0.7128(4) 0.8146(5) 0.050(2) Uani 0.478(4) 1 d . U P A 2
H20F H 0.623578 0.729549 0.821567 0.060 Uiso 0.478(4) 1 calc R U P A 2
C203 C 0.6640(4) 0.7231(3) 0.8049(5) 0.042(2) Uani 0.478(4) 1 d . U P A 2
H20G H 0.669861 0.746927 0.805948 0.051 Uiso 0.478(4) 1 calc R U P A 2
C204 C 0.6735(3) 0.6662(4) 0.7924(4) 0.030(2) Uani 0.478(4) 1 d . U P A 2
H20H H 0.685844 0.649812 0.784199 0.037 Uiso 0.478(4) 1 calc R U P A 2
C205 C 0.5308(3) 0.5341(3) 0.7210(5) 0.056(3) Uani 0.478(4) 1 d . U P A 2
H20I H 0.545340 0.528454 0.756661 0.067 Uiso 0.478(4) 1 calc R U P A 2
C206 C 0.4898(4) 0.5431(4) 0.6918(5) 0.071(3) Uani 0.478(4) 1 d . U P A 2
H20J H 0.476287 0.543791 0.707161 0.085 Uiso 0.478(4) 1 calc R U P A 2
C207 C 0.4681(4) 0.5512(5) 0.6402(6) 0.079(4) Uani 0.478(4) 1 d . U P A 2
H20K H 0.439442 0.557013 0.619573 0.095 Uiso 0.478(4) 1 calc R U P A 2
C208 C 0.4888(4) 0.5508(5) 0.6173(5) 0.066(3) Uani 0.478(4) 1 d . U P A 2
H20L H 0.474679 0.556411 0.581709 0.080 Uiso 0.478(4) 1 calc R U P A 2
C209 C 0.5306(3) 0.5419(4) 0.6503(4) 0.051(2) Uani 0.478(4) 1 d . U P A 2
C210 C 0.5565(3) 0.5413(4) 0.6341(4) 0.044(2) Uani 0.478(4) 1 d . U P A 2
C211 C 0.5492(5) 0.5469(4) 0.5867(5) 0.044(3) Uani 0.478(4) 1 d . U P A 2
H21D H 0.523224 0.551512 0.553836 0.052 Uiso 0.478(4) 1 calc R U P A 2
C212 C 0.5873(4) 0.5444(3) 0.5975(5) 0.038(3) Uani 0.478(4) 1 d . U P A 2
C213 C 0.5996(4) 0.5494(3) 0.5646(4) 0.034(2) Uani 0.478(4) 1 d . U P A 2
C214 C 0.5737(4) 0.5389(3) 0.5126(5) 0.047(3) Uani 0.478(4) 1 d . U P A 2
H21E H 0.548376 0.527030 0.498323 0.056 Uiso 0.478(4) 1 calc R U P A 2
C215 C 0.5859(5) 0.5461(4) 0.4824(5) 0.055(3) Uani 0.478(4) 1 d . U P A 2
H21F H 0.569796 0.537985 0.447529 0.066 Uiso 0.478(4) 1 calc R U P A 2
C216 C 0.6207(4) 0.5649(3) 0.5025(5) 0.049(3) Uani 0.478(4) 1 d . U P A 2
H21G H 0.627641 0.570703 0.480394 0.059 Uiso 0.478(4) 1 calc R U P A 2
C217 C 0.6351(4) 0.5678(3) 0.5819(5) 0.035(3) Uani 0.478(4) 1 d . U P A 2
H21H H 0.652719 0.575324 0.617154 0.042 Uiso 0.478(4) 1 calc R U P A 2
Fe4 Fe 0.64329(4) 0.66994(5) 0.49721(5) 0.0302(4) Uani 0.514(3) 1 d . U P B 1
N37 N 0.6047(2) 0.6399(2) 0.4340(3) 0.0334(14) Uani 0.514(3) 1 d . U P B 1
N38 N 0.6125(2) 0.6468(2) 0.5173(3) 0.0310(13) Uani 0.514(3) 1 d . U P B 1
N39 N 0.6105(3) 0.6480(2) 0.5569(3) 0.0302(16) Uani 0.514(3) 1 d . U P B 1
H39E H 0.627834 0.659602 0.585919 0.036 Uiso 0.514(3) 1 calc R U P B 1
N40 N 0.5926(3) 0.6095(2) 0.6674(4) 0.038(2) Uani 0.514(3) 1 d . U P B 1
N41 N 0.6033(2) 0.7091(2) 0.4689(3) 0.0356(14) Uani 0.514(3) 1 d . U P B 1
N42 N 0.6745(2) 0.7007(2) 0.5573(3) 0.0304(13) Uani 0.514(3) 1 d . U P B 1
N43 N 0.7124(2) 0.7011(2) 0.6058(3) 0.0288(15) Uani 0.514(3) 1 d . U P B 1
H43B H 0.729727 0.683548 0.619859 0.035 Uiso 0.514(3) 1 calc R U P B 1
N44 N 0.8084(3) 0.7217(3) 0.7716(4) 0.034(2) Uani 0.514(3) 1 d . U P B 1
N45 N 0.6720(2) 0.68835(19) 0.4699(3) 0.0356(14) Uani 0.514(3) 1 d . U P B 1
N46 N 0.6877(2) 0.6349(2) 0.5258(3) 0.0298(15) Uani 0.514(3) 1 d . U P B 1
N47 N 0.6979(3) 0.6053(2) 0.5515(4) 0.0287(19) Uani 0.514(3) 1 d . U P B 1
H47A H 0.686943 0.597506 0.565891 0.034 Uiso 0.514(3) 1 calc R U P B 1
N48 N 0.7750(7) 0.5200(4) 0.6555(8) 0.031(3) Uani 0.514(3) 1 d . U P B 1
C118 C 0.6039(3) 0.6363(2) 0.3920(3) 0.0382(16) Uani 0.514(3) 1 d . U P B 1
H11K H 0.622734 0.649349 0.390411 0.046 Uiso 0.514(3) 1 calc R U P B 1
C119 C 0.5768(3) 0.6143(2) 0.3522(4) 0.0402(18) Uani 0.514(3) 1 d . U P B 1
H11L H 0.577041 0.612664 0.323411 0.048 Uiso 0.514(3) 1 calc R U P B 1
C120 C 0.5494(3) 0.5947(3) 0.3529(4) 0.0461(19) Uani 0.514(3) 1 d . U P B 1
H12F H 0.530783 0.579287 0.325322 0.055 Uiso 0.514(3) 1 calc R U P B 1
C121 C 0.5500(3) 0.5983(2) 0.3955(3) 0.0414(18) Uani 0.514(3) 1 d . U P B 1
H12G H 0.531256 0.585407 0.397492 0.050 Uiso 0.514(3) 1 calc R U P B 1
C122 C 0.5782(2) 0.6207(2) 0.4351(3) 0.0344(15) Uani 0.514(3) 1 d . U P B 1
C123 C 0.5812(3) 0.6259(2) 0.4815(3) 0.0324(14) Uani 0.514(3) 1 d . U P B 1
C124 C 0.5591(3) 0.6138(3) 0.4973(3) 0.0384(17) Uani 0.514(3) 1 d . U P B 1
H12H H 0.535833 0.598684 0.479240 0.046 Uiso 0.514(3) 1 calc R U P B 1
C125 C 0.5783(3) 0.6288(3) 0.5458(4) 0.0330(17) Uani 0.514(3) 1 d . U P B 1
C126 C 0.5689(3) 0.6236(3) 0.5820(4) 0.037(2) Uani 0.514(3) 1 d . U P B 1
C127 C 0.5275(3) 0.6230(3) 0.5638(5) 0.042(2) Uani 0.514(3) 1 d . U P B 1
H12I H 0.505152 0.627020 0.528024 0.051 Uiso 0.514(3) 1 calc R U P B 1
C128 C 0.5197(4) 0.6164(3) 0.5981(5) 0.047(3) Uani 0.514(3) 1 d . U P B 1
H12J H 0.491979 0.616670 0.586875 0.056 Uiso 0.514(3) 1 calc R U P B 1
C129 C 0.5528(4) 0.6094(3) 0.6495(5) 0.045(2) Uani 0.514(3) 1 d . U P B 1
H12K H 0.547236 0.604400 0.673122 0.054 Uiso 0.514(3) 1 calc R U P B 1
C130 C 0.6002(3) 0.6166(3) 0.6343(5) 0.036(2) Uani 0.514(3) 1 d . U P B 1
H13C H 0.628339 0.616905 0.647012 0.043 Uiso 0.514(3) 1 calc R U P B 1
C131 C 0.5656(3) 0.7112(3) 0.4222(3) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H13E H 0.556199 0.692386 0.398734 0.055 Uiso 0.514(3) 1 calc R U P B 1
C132 C 0.5397(3) 0.7396(3) 0.4066(4) 0.057(3) Uani 0.514(3) 1 d . U P B 1
H13F H 0.513354 0.740268 0.372977 0.069 Uiso 0.514(3) 1 calc R U P B 1
C133 C 0.5529(4) 0.7673(3) 0.4413(5) 0.055(3) Uani 0.514(3) 1 d . U P B 1
H13G H 0.535499 0.786780 0.431976 0.066 Uiso 0.514(3) 1 calc R U P B 1
C134 C 0.5917(3) 0.7655(3) 0.4891(4) 0.0442(19) Uani 0.514(3) 1 d . U P B 1
H13H H 0.601537 0.783949 0.513176 0.053 Uiso 0.514(3) 1 calc R U P B 1
C135 C 0.6163(3) 0.7369(3) 0.5017(4) 0.0358(17) Uani 0.514(3) 1 d . U P B 1
C136 C 0.6578(3) 0.7320(3) 0.5512(4) 0.0352(17) Uani 0.514(3) 1 d . U P B 1
C137 C 0.6854(4) 0.7532(3) 0.5953(5) 0.0364(19) Uani 0.514(3) 1 d . U P B 1
H13I H 0.681101 0.776340 0.600256 0.044 Uiso 0.514(3) 1 calc R U P B 1
C138 C 0.7200(3) 0.7326(3) 0.6297(4) 0.0309(17) Uani 0.514(3) 1 d . U P B 1
C139 C 0.7573(3) 0.7393(3) 0.6812(4) 0.0337(19) Uani 0.514(3) 1 d . U P B 1
C140 C 0.7772(4) 0.7706(4) 0.6939(4) 0.043(2) Uani 0.514(3) 1 d . U P B 1
H14E H 0.766129 0.787980 0.667911 0.051 Uiso 0.514(3) 1 calc R U P B 1
C141 C 0.8133(4) 0.7774(3) 0.7441(5) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H14F H 0.827730 0.798596 0.752640 0.055 Uiso 0.514(3) 1 calc R U P B 1
C142 C 0.8274(4) 0.7514(4) 0.7815(5) 0.040(2) Uani 0.514(3) 1 d . U P B 1
H14G H 0.852057 0.755550 0.815887 0.048 Uiso 0.514(3) 1 calc R U P B 1
C143 C 0.7743(3) 0.7155(3) 0.7219(4) 0.0304(19) Uani 0.514(3) 1 d . U P B 1
H14H H 0.761068 0.693677 0.714224 0.036 Uiso 0.514(3) 1 calc R U P B 1
C144 C 0.6623(3) 0.7165(2) 0.4414(4) 0.0455(19) Uani 0.514(3) 1 d . U P B 1
H14I H 0.640821 0.731138 0.434746 0.055 Uiso 0.514(3) 1 calc R U P B 1
C145 C 0.6826(4) 0.7253(3) 0.4211(4) 0.057(2) Uani 0.514(3) 1 d . U P B 1
H14J H 0.674158 0.745168 0.399755 0.068 Uiso 0.514(3) 1 calc R U P B 1
C146 C 0.7146(4) 0.7056(3) 0.4317(4) 0.055(2) Uani 0.514(3) 1 d . U P B 1
H14K H 0.729186 0.711848 0.418911 0.066 Uiso 0.514(3) 1 calc R U P B 1
C147 C 0.7253(3) 0.6763(3) 0.4615(4) 0.046(2) Uani 0.514(3) 1 d . U P B 1
H14L H 0.747499 0.662038 0.469554 0.055 Uiso 0.514(3) 1 calc R U P B 1
C148 C 0.7031(3) 0.6678(2) 0.4796(3) 0.0345(15) Uani 0.514(3) 1 d . U P B 1
C149 C 0.7102(3) 0.6369(3) 0.5094(3) 0.0322(17) Uani 0.514(3) 1 d . U P B 1
C150 C 0.7363(3) 0.6083(3) 0.5250(4) 0.0302(19) Uani 0.514(3) 1 d . U P B 1
H15F H 0.755305 0.603609 0.518249 0.036 Uiso 0.514(3) 1 calc R U P B 1
C151 C 0.7280(4) 0.5886(3) 0.5526(5) 0.028(2) Uani 0.514(3) 1 d . U P B 1
C152 C 0.7444(5) 0.5550(3) 0.5779(6) 0.029(3) Uani 0.514(3) 1 d . U P B 1
C153 C 0.7545(7) 0.5299(4) 0.5568(8) 0.038(3) Uani 0.514(3) 1 d . U P B 1
H15G H 0.750024 0.533644 0.524939 0.045 Uiso 0.514(3) 1 calc R U P B 1
C154 C 0.7711(6) 0.4995(3) 0.5838(7) 0.039(3) Uani 0.514(3) 1 d . U P B 1
H15H H 0.774491 0.480606 0.568236 0.047 Uiso 0.514(3) 1 calc R U P B 1
C155 C 0.7830(8) 0.4961(4) 0.6334(8) 0.035(3) Uani 0.514(3) 1 d . U P B 1
H15I H 0.797588 0.475937 0.652734 0.042 Uiso 0.514(3) 1 calc R U P B 1
C156 C 0.7563(8) 0.5489(4) 0.6283(8) 0.028(3) Uani 0.514(3) 1 d . U P B 1
H15J H 0.750822 0.566396 0.643659 0.034 Uiso 0.514(3) 1 calc R U P B 1
Fe14 Fe 0.65673(5) 0.68777(5) 0.50944(5) 0.0311(4) Uani 0.486(3) 1 d . U P B 2
N137 N 0.6187(3) 0.6629(2) 0.4429(3) 0.0403(16) Uani 0.486(3) 1 d . U P B 2
N138 N 0.6216(2) 0.6642(2) 0.5225(3) 0.0318(14) Uani 0.486(3) 1 d . U P B 2
N139 N 0.6179(3) 0.6635(2) 0.5611(3) 0.0316(18) Uani 0.486(3) 1 d . U P B 2
H13J H 0.635467 0.673359 0.591714 0.038 Uiso 0.486(3) 1 calc R U P B 2
N140 N 0.5963(4) 0.6248(3) 0.6673(5) 0.041(2) Uani 0.486(3) 1 d . U P B 2
N141 N 0.6183(2) 0.7283(3) 0.4818(3) 0.0336(15) Uani 0.486(3) 1 d . U P B 2
N142 N 0.6871(2) 0.7162(2) 0.5715(3) 0.0294(14) Uani 0.486(3) 1 d . U P B 2
N143 N 0.7246(3) 0.7158(3) 0.6198(3) 0.0276(15) Uani 0.486(3) 1 d . U P B 2
H14N H 0.741183 0.697735 0.633398 0.033 Uiso 0.486(3) 1 calc R U P B 2
N144 N 0.8204(4) 0.7324(3) 0.7861(4) 0.032(2) Uani 0.486(3) 1 d . U P B 2
N145 N 0.6921(2) 0.70641(19) 0.4918(3) 0.0352(14) Uani 0.486(3) 1 d . U P B 2
N146 N 0.6964(3) 0.6499(2) 0.5342(3) 0.0321(16) Uani 0.486(3) 1 d . U P B 2
N147 N 0.7035(4) 0.6184(2) 0.5561(5) 0.030(2) Uani 0.486(3) 1 d . U P B 2
H14P H 0.691065 0.610379 0.568450 0.036 Uiso 0.486(3) 1 calc R U P B 2
N148 N 0.7715(8) 0.5289(4) 0.6520(8) 0.033(3) Uani 0.486(3) 1 d . U P B 2
C218 C 0.6209(4) 0.6632(3) 0.4024(4) 0.055(2) Uani 0.486(3) 1 d . U P B 2
H21I H 0.643585 0.674358 0.406925 0.066 Uiso 0.486(3) 1 calc R U P B 2
C219 C 0.5906(5) 0.6474(3) 0.3553(5) 0.077(4) Uani 0.486(3) 1 d . U P B 2
H21J H 0.592028 0.648538 0.327462 0.093 Uiso 0.486(3) 1 calc R U P B 2
C220 C 0.5590(7) 0.6305(5) 0.3492(6) 0.097(5) Uani 0.486(3) 1 d . U P B 2
H22A H 0.538064 0.619655 0.317033 0.117 Uiso 0.486(3) 1 calc R U P B 2
C221 C 0.5572(5) 0.6291(4) 0.3903(5) 0.083(4) Uani 0.486(3) 1 d . U P B 2
H22B H 0.535113 0.617107 0.386389 0.099 Uiso 0.486(3) 1 calc R U P B 2
C222 C 0.5873(5) 0.6451(4) 0.4365(4) 0.056(3) Uani 0.486(3) 1 d . U P B 2
C223 C 0.5886(4) 0.6467(3) 0.4821(4) 0.047(2) Uani 0.486(3) 1 d . U P B 2
C224 C 0.5643(3) 0.6349(3) 0.4951(4) 0.052(2) Uani 0.486(3) 1 d . U P B 2
H22C H 0.539217 0.622043 0.473447 0.062 Uiso 0.486(3) 1 calc R U P B 2
C225 C 0.5836(4) 0.6455(3) 0.5463(4) 0.042(2) Uani 0.486(3) 1 d . U P B 2
C226 C 0.5736(4) 0.6394(3) 0.5820(5) 0.042(2) Uani 0.486(3) 1 d . U P B 2
C227 C 0.5322(4) 0.6393(4) 0.5628(5) 0.047(3) Uani 0.486(3) 1 d . U P B 2
H22D H 0.510251 0.643715 0.527018 0.057 Uiso 0.486(3) 1 calc R U P B 2
C228 C 0.5239(4) 0.6327(4) 0.5960(6) 0.055(3) Uani 0.486(3) 1 d . U P B 2
H22E H 0.495900 0.633078 0.583828 0.067 Uiso 0.486(3) 1 calc R U P B 2
C229 C 0.5566(4) 0.6254(4) 0.6487(6) 0.052(3) Uani 0.486(3) 1 d . U P B 2
H22F H 0.550244 0.620707 0.671633 0.062 Uiso 0.486(3) 1 calc R U P B 2
C230 C 0.6046(4) 0.6317(3) 0.6346(5) 0.037(2) Uani 0.486(3) 1 d . U P B 2
H23F H 0.632810 0.631255 0.647546 0.045 Uiso 0.486(3) 1 calc R U P B 2
C231 C 0.5824(3) 0.7322(3) 0.4350(3) 0.0419(19) Uani 0.486(3) 1 d . U P B 2
H23G H 0.573169 0.714489 0.409930 0.050 Uiso 0.486(3) 1 calc R U P B 2
C232 C 0.5569(3) 0.7616(3) 0.4207(4) 0.046(2) Uani 0.486(3) 1 d . U P B 2
H23H H 0.530872 0.763325 0.386915 0.055 Uiso 0.486(3) 1 calc R U P B 2
C233 C 0.5703(3) 0.7876(3) 0.4561(4) 0.047(2) Uani 0.486(3) 1 d . U P B 2
H23I H 0.554265 0.807960 0.447120 0.057 Uiso 0.486(3) 1 calc R U P B 2
C234 C 0.6076(3) 0.7835(3) 0.5049(4) 0.0394(18) Uani 0.486(3) 1 d . U P B 2
H23J H 0.616973 0.800789 0.530564 0.047 Uiso 0.486(3) 1 calc R U P B 2
C235 C 0.6317(3) 0.7545(3) 0.5172(4) 0.0348(16) Uani 0.486(3) 1 d . U P B 2
C236 C 0.6723(4) 0.7476(3) 0.5672(5) 0.0312(17) Uani 0.486(3) 1 d . U P B 2
C237 C 0.7001(3) 0.7681(3) 0.6111(4) 0.0325(17) Uani 0.486(3) 1 d . U P B 2
H23K H 0.696779 0.791412 0.616606 0.039 Uiso 0.486(3) 1 calc R U P B 2
C238 C 0.7335(3) 0.7464(3) 0.6447(4) 0.0310(18) Uani 0.486(3) 1 d . U P B 2
C239 C 0.7710(3) 0.7516(3) 0.6972(4) 0.0282(18) Uani 0.486(3) 1 d . U P B 2
C240 C 0.7915(4) 0.7838(3) 0.7121(5) 0.0354(19) Uani 0.486(3) 1 d . U P B 2
H24B H 0.781155 0.801796 0.687208 0.042 Uiso 0.486(3) 1 calc R U P B 2
C241 C 0.8264(3) 0.7892(3) 0.7628(4) 0.038(2) Uani 0.486(3) 1 d . U P B 2
H24C H 0.841048 0.810396 0.773209 0.046 Uiso 0.486(3) 1 calc R U P B 2
C242 C 0.8394(4) 0.7626(3) 0.7979(5) 0.036(2) Uani 0.486(3) 1 d . U P B 2
H24D H 0.863604 0.766241 0.832830 0.043 Uiso 0.486(3) 1 calc R U P B 2
C243 C 0.7871(4) 0.7270(3) 0.7366(5) 0.0294(19) Uani 0.486(3) 1 d . U P B 2
H24E H 0.773613 0.705275 0.727770 0.035 Uiso 0.486(3) 1 calc R U P B 2
C244 C 0.6896(3) 0.7380(3) 0.4735(4) 0.048(2) Uani 0.486(3) 1 d . U P B 2
H24F H 0.669853 0.753862 0.468920 0.058 Uiso 0.486(3) 1 calc R U P B 2
C245 C 0.7148(4) 0.7482(3) 0.4611(5) 0.056(2) Uani 0.486(3) 1 d . U P B 2
H24G H 0.712398 0.770814 0.448302 0.067 Uiso 0.486(3) 1 calc R U P B 2
C246 C 0.7432(4) 0.7259(3) 0.4672(4) 0.055(2) Uani 0.486(3) 1 d . U P B 2
H24H H 0.760251 0.732580 0.458040 0.065 Uiso 0.486(3) 1 calc R U P B 2
C247 C 0.7470(3) 0.6932(2) 0.4870(4) 0.0405(19) Uani 0.486(3) 1 d . U P B 2
H24I H 0.766957 0.677330 0.492303 0.049 Uiso 0.486(3) 1 calc R U P B 2
C248 C 0.7208(3) 0.6846(2) 0.4986(3) 0.0345(16) Uani 0.486(3) 1 d . U P B 2
C249 C 0.7216(3) 0.6517(3) 0.5208(4) 0.0320(17) Uani 0.486(3) 1 d . U P B 2
C250 C 0.7445(4) 0.6216(3) 0.5343(4) 0.031(2) Uani 0.486(3) 1 d . U P B 2
H25B H 0.764443 0.616373 0.529160 0.038 Uiso 0.486(3) 1 calc R U P B 2
C251 C 0.7321(5) 0.6009(3) 0.5565(6) 0.033(3) Uani 0.486(3) 1 d . U P B 2
C252 C 0.7478(5) 0.5663(3) 0.5798(6) 0.027(3) Uani 0.486(3) 1 d . U P B 2
C253 C 0.7556(8) 0.5412(4) 0.5578(8) 0.040(3) Uani 0.486(3) 1 d . U P B 2
H25C H 0.747622 0.544653 0.523936 0.048 Uiso 0.486(3) 1 calc R U P B 2
C254 C 0.7753(6) 0.5107(3) 0.5842(8) 0.039(3) Uani 0.486(3) 1 d . U P B 2
H25D H 0.785117 0.494534 0.572245 0.047 Uiso 0.486(3) 1 calc R U P B 2
C255 C 0.7795(9) 0.5054(5) 0.6293(10) 0.045(4) Uani 0.486(3) 1 d . U P B 2
H25E H 0.788853 0.483395 0.645343 0.054 Uiso 0.486(3) 1 calc R U P B 2
C256 C 0.7553(10) 0.5591(4) 0.6275(9) 0.032(3) Uani 0.486(3) 1 d . U P B 2
H25F H 0.748784 0.576101 0.642412 0.038 Uiso 0.486(3) 1 calc R U P B 2
Fe5 Fe 0.74451(2) 0.61183(2) 0.74158(2) 0.04312(17) Uani 1 1 d . . . . .
Cl1 Cl 0.70086(3) 0.57817(4) 0.74089(4) 0.0597(4) Uani 1 1 d . . . . .
Cl2 Cl 0.76561(4) 0.65375(3) 0.79828(4) 0.0505(3) Uani 1 1 d . . . . .
Cl3 Cl 0.79869(3) 0.58150(3) 0.76337(4) 0.0384(2) Uani 1 1 d . . . . .
Cl4 Cl 0.71271(4) 0.63379(4) 0.66317(4) 0.0586(4) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.36142(3) 0.250000 0.0782(4) Uani 1 2 d DS T P . .
Cl5A Cl 0.9956(3) 0.32407(16) 0.1988(3) 0.082(2) Uani 0.506(14) 1 d D U P C 1
Cl5B Cl 0.9704(3) 0.33363(14) 0.1711(3) 0.076(2) Uani 0.494(14) 1 d D U P C 2
Cl6 Cl 1.05212(5) 0.39382(5) 0.27249(7) 0.0801(5) Uani 1 1 d . . . . .
F1 F 0.8506(2) 0.47063(16) 0.06953(19) 0.159(3) Uani 1 1 d D U . . .
F2 F 0.79193(18) 0.46465(17) -0.0131(2) 0.1287(17) Uani 1 1 d D U . . .
F3 F 0.85092(14) 0.43981(14) 0.01118(16) 0.1050(14) Uani 1 1 d D U . . .
F4 F 0.81784(15) 0.41965(13) 0.04157(17) 0.1066(14) Uani 1 1 d D U . . .
B1 B 0.8279(3) 0.4487(2) 0.0273(3) 0.0964(19) Uani 1 1 d D U . . .
F5 F 0.5440(2) 0.5892(3) -0.0004(3) 0.079(3) Uani 0.417(7) 1 d D U P D 1
F6 F 0.5227(4) 0.5562(4) 0.0351(5) 0.147(5) Uani 0.417(7) 1 d D U P D 1
F7 F 0.5359(3) 0.6122(3) 0.0545(4) 0.113(3) Uani 0.417(7) 1 d D U P D 1
F8 F 0.5877(2) 0.5773(2) 0.0861(3) 0.063(2) Uani 0.417(7) 1 d D U P D 1
B2 B 0.5472(4) 0.5828(4) 0.0429(5) 0.077(3) Uani 0.417(7) 1 d D U P D 1
F55 F 0.5428(2) 0.5561(2) 0.0046(3) 0.113(3) Uani 0.583(7) 1 d D U P D 2
F56 F 0.5102(2) 0.5657(3) 0.0393(4) 0.127(3) Uani 0.583(7) 1 d D U P D 2
F57 F 0.5575(3) 0.60210(19) 0.0558(3) 0.114(3) Uani 0.583(7) 1 d D U P D 2
F58 F 0.57822(17) 0.5495(2) 0.0913(3) 0.104(3) Uani 0.583(7) 1 d D U P D 2
B12 B 0.5480(3) 0.5679(3) 0.0480(4) 0.085(3) Uani 0.583(7) 1 d D U P D 2
F9 F 0.8293(3) 0.64866(17) 0.0461(2) 0.178(3) Uani 1 1 d D U . . .
F10 F 0.8523(3) 0.64019(18) 0.1275(2) 0.169(3) Uani 1 1 d D U . . .
F11 F 0.8793(3) 0.61133(19) 0.0957(3) 0.185(3) Uani 1 1 d D U . . .
F12 F 0.8175(3) 0.5988(3) 0.0733(3) 0.242(4) Uani 1 1 d D U . . .
B3 B 0.8454(4) 0.6265(3) 0.0856(4) 0.128(2) Uani 1 1 d D U . . .
F13 F 0.9651(2) 0.7802(3) 0.2165(3) 0.203(4) Uani 1 1 d D U . . .
F14 F 0.9937(3) 0.7402(3) 0.2792(3) 0.235(4) Uani 1 1 d D U . . .
B4 B 1.000000 0.7608(5) 0.250000 0.168(5) Uani 1 2 d DS TU P . .
F15 F 0.73029(14) 0.63532(12) 0.26656(18) 0.1031(13) Uani 1 1 d D U . . .
F16 F 0.78613(14) 0.60747(11) 0.33519(17) 0.0933(13) Uani 1 1 d D U . . .
F17 F 0.79154(17) 0.63593(11) 0.2794(2) 0.1025(14) Uani 1 1 d D U . . .
F18 F 0.78440(14) 0.66633(11) 0.33257(16) 0.0905(11) Uani 1 1 d D U . . .
B5 B 0.7736(2) 0.63624(19) 0.3040(3) 0.0856(15) Uani 1 1 d D U . . .
F19 F 0.8900(4) 0.8529(4) 0.1029(4) 0.160(4) Uani 0.5 1 d D U P . .
F20 F 0.8585(3) 0.8358(2) 0.0227(3) 0.105(3) Uani 0.5 1 d D U P . .
F21 F 0.8260(4) 0.8674(2) 0.0439(4) 0.126(3) Uani 0.5 1 d D U P . .
F22 F 0.8419(2) 0.81347(18) 0.0698(3) 0.084(2) Uani 0.5 1 d D U P . .
B6 B 0.8543(4) 0.8409(3) 0.0607(4) 0.080(2) Uani 0.5 1 d D U P . .
F23 F 0.98414(15) 0.64263(11) 0.47764(17) 0.1005(14) Uani 1 1 d D U . . .
F24 F 0.96837(15) 0.69501(10) 0.48762(17) 0.0935(12) Uani 1 1 d D U . . .
F25 F 0.96067(12) 0.64926(13) 0.52377(18) 0.1021(15) Uani 1 1 d D U . . .
F26 F 0.91720(13) 0.65821(16) 0.4359(2) 0.140(2) Uani 1 1 d D U . . .
B7 B 0.9571(2) 0.66090(18) 0.4811(3) 0.0731(14) Uani 1 1 d D U . . .
F27 F 0.47597(16) 0.56710(14) 0.2319(2) 0.0492(12) Uani 0.5 1 d D U P E -1
F28 F 0.5250(2) 0.5917(2) 0.2299(2) 0.0747(18) Uani 0.5 1 d D U P E -1
F29 F 0.5291(3) 0.5357(2) 0.2474(4) 0.118(3) Uani 0.5 1 d D U P E -1
F30 F 0.47818(18) 0.55545(16) 0.1654(2) 0.0573(13) Uani 0.5 1 d D U P E -1
B8 B 0.5014(3) 0.5621(2) 0.2179(5) 0.0474(16) Uani 0.5 1 d D U P E -1
O1S O 0.92205(18) 0.52540(16) 0.0273(2) 0.0972(16) Uani 1 1 d . U . . .
C1S C 0.9029(3) 0.5309(2) 0.0419(4) 0.0937(19) Uani 1 1 d . U . . .
C2S C 0.9201(5) 0.5324(5) 0.0941(5) 0.196(6) Uani 1 1 d . U . . .
H2SA H 0.898215 0.537427 0.097105 0.294 Uiso 1 1 calc R U . . .
H2SB H 0.933168 0.510297 0.110716 0.294 Uiso 1 1 calc R U . . .
H2SC H 0.941229 0.550692 0.111294 0.294 Uiso 1 1 calc R U . . .
C3S C 0.8530(3) 0.54226(18) -0.0002(4) 0.0930(19) Uani 1 1 d . U . . .
H3SA H 0.841707 0.545924 0.018578 0.139 Uiso 1 1 calc R U . . .
H3SB H 0.850664 0.563603 -0.017819 0.139 Uiso 1 1 calc R U . . .
H3SC H 0.837330 0.523928 -0.025972 0.139 Uiso 1 1 calc R U . . .
O2S O 0.3663(3) 0.54067(18) 0.5267(2) 0.125(2) Uani 1 1 d . U . . .
C4S C 0.3551(4) 0.5520(4) 0.4875(4) 0.138(3) Uani 1 1 d . U . . .
C5S C 0.3253(5) 0.5263(5) 0.4405(5) 0.211(6) Uani 1 1 d . U . . .
H5SA H 0.316466 0.536989 0.407963 0.317 Uiso 1 1 calc R U . . .
H5SB H 0.340249 0.504893 0.446306 0.317 Uiso 1 1 calc R U . . .
H5SC H 0.300743 0.521318 0.438350 0.317 Uiso 1 1 calc R U . . .
C6S C 0.3737(5) 0.5802(4) 0.4812(7) 0.202(6) Uani 1 1 d . U . . .
H6SA H 0.358390 0.584865 0.444047 0.303 Uiso 1 1 calc R U . . .
H6SB H 0.372975 0.600621 0.498226 0.303 Uiso 1 1 calc R U . . .
H6SC H 0.402744 0.574573 0.497075 0.303 Uiso 1 1 calc R U . . .
O3S O 0.6594(3) 0.6174(3) 0.3564(5) 0.177(4) Uani 1 1 d . U . . .
C7S C 0.6929(4) 0.6170(4) 0.3686(5) 0.133(3) Uani 1 1 d . U . . .
C8S C 0.7235(4) 0.5897(4) 0.4037(4) 0.148(4) Uani 1 1 d . U . . .
H8SA H 0.749759 0.593662 0.409481 0.222 Uiso 1 1 calc R U . . .
H8SB H 0.728518 0.590542 0.437168 0.222 Uiso 1 1 calc R U . . .
H8SC H 0.712367 0.567071 0.387700 0.222 Uiso 1 1 calc R U . . .
C9S C 0.7067(5) 0.6459(5) 0.3521(5) 0.193(5) Uani 1 1 d . U . . .
H9SA H 0.735379 0.641814 0.365337 0.289 Uiso 1 1 calc R U . . .
H9SB H 0.688346 0.647231 0.314039 0.289 Uiso 1 1 calc R U . . .
H9SC H 0.705347 0.667654 0.366286 0.289 Uiso 1 1 calc R U . . .
O4S O 0.8266(3) 0.6838(3) 0.5037(4) 0.214(5) Uani 1 1 d . U . . .
C10S C 0.8467(4) 0.6599(4) 0.5044(5) 0.176(4) Uani 1 1 d . U . . .
C11S C 0.8846(4) 0.6489(3) 0.5556(5) 0.164(5) Uani 1 1 d . U . . .
H11C H 0.897710 0.629832 0.550904 0.246 Uiso 1 1 calc R U . . .
H11D H 0.904171 0.668258 0.572434 0.246 Uiso 1 1 calc R U . . .
H11E H 0.877209 0.641334 0.577513 0.246 Uiso 1 1 calc R U . . .
C12S C 0.8374(5) 0.6415(5) 0.4583(6) 0.204(5) Uani 1 1 d . U . . .
H12B H 0.858437 0.623611 0.470028 0.306 Uiso 1 1 calc R U . . .
H12C H 0.809791 0.630936 0.438673 0.306 Uiso 1 1 calc R U . . .
H12D H 0.838014 0.657944 0.436026 0.306 Uiso 1 1 calc R U . . .
O5S O 0.9699(2) 0.60412(16) 0.3659(3) 0.1140(19) Uani 1 1 d D U . . .
C13S C 0.9496(3) 0.6313(2) 0.3553(4) 0.103(2) Uani 1 1 d D U . . .
C14S C 0.9046(3) 0.6315(2) 0.3282(4) 0.122(3) Uani 1 1 d D U . . .
H14B H 0.894903 0.655264 0.323834 0.184 Uiso 1 1 calc R U . . .
H14C H 0.890100 0.620683 0.293908 0.184 Uiso 1 1 calc R U . . .
H14D H 0.898596 0.618549 0.348636 0.184 Uiso 1 1 calc R U . . .
C15S C 0.9722(4) 0.6649(2) 0.3766(5) 0.135(4) Uani 1 1 d D U . . .
H15C H 0.952077 0.683610 0.364897 0.203 Uiso 1 1 calc R U . . .
H15D H 0.991133 0.664050 0.414757 0.203 Uiso 1 1 calc R U . . .
H15E H 0.988363 0.669152 0.364128 0.203 Uiso 1 1 calc R U . . .
O6S O 0.5820(3) 0.6998(3) 0.1404(5) 0.139(4) Uani 0.613(10) 1 d D U P F 1
C16S C 0.5502(4) 0.7039(4) 0.0948(6) 0.107(4) Uani 0.613(10) 1 d D U P F 1
C17S C 0.5176(5) 0.6772(4) 0.0696(8) 0.146(7) Uani 0.613(10) 1 d D U P F 1
H17B H 0.494807 0.684236 0.033890 0.220 Uiso 0.613(10) 1 calc R U P F 1
H17C H 0.529389 0.655371 0.068904 0.220 Uiso 0.613(10) 1 calc R U P F 1
H17D H 0.507010 0.674118 0.089234 0.220 Uiso 0.613(10) 1 calc R U P F 1
C18S C 0.5441(5) 0.7295(4) 0.0586(6) 0.110(4) Uani 0.613(10) 1 d D U P F 1
H18A H 0.516189 0.726907 0.025284 0.166 Uiso 0.613(10) 1 calc R U P F 1
H18B H 0.546927 0.752511 0.072738 0.166 Uiso 0.613(10) 1 calc R U P F 1
H18C H 0.565039 0.726412 0.053303 0.166 Uiso 0.613(10) 1 calc R U P F 1
O7S O 0.4941(6) 0.7186(6) 0.0267(9) 0.191(9) Uani 0.387(10) 1 d D U P F 2
C19S C 0.5292(7) 0.7161(7) 0.0702(11) 0.132(7) Uani 0.387(10) 1 d D U P F 2
C20S C 0.5397(9) 0.6865(8) 0.1051(11) 0.144(8) Uani 0.387(10) 1 d D U P F 2
H20B H 0.568320 0.688959 0.137222 0.216 Uiso 0.387(10) 1 calc R U P F 2
H20C H 0.520477 0.685876 0.113486 0.216 Uiso 0.387(10) 1 calc R U P F 2
H20D H 0.537218 0.665039 0.087542 0.216 Uiso 0.387(10) 1 calc R U P F 2
C21S C 0.5636(7) 0.7381(7) 0.0901(12) 0.138(8) Uani 0.387(10) 1 d D U P F 2
H21A H 0.587190 0.730355 0.125063 0.207 Uiso 0.387(10) 1 calc R U P F 2
H21B H 0.571382 0.737374 0.067175 0.207 Uiso 0.387(10) 1 calc R U P F 2
H21C H 0.556121 0.761672 0.091953 0.207 Uiso 0.387(10) 1 calc R U P F 2
O8S O 1.000000 0.4740(3) 0.750000 0.181(5) Uani 1 2 d DS TU P . .
C22S C 1.000000 0.4425(5) 0.750000 0.198(6) Uani 1 2 d DS TU P . .
C23S C 1.0113(5) 0.4229(4) 0.7998(9) 0.250(8) Uani 1 1 d . U . . .
H23C H 1.010036 0.397985 0.794138 0.374 Uiso 1 1 calc R U . . .
H23D H 1.039522 0.429288 0.830213 0.374 Uiso 1 1 calc R U . . .
H23E H 0.991398 0.429288 0.805776 0.374 Uiso 1 1 calc R U . . .
O9S O 0.9357(6) 0.6523(3) 0.2540(6) 0.285(7) Uani 1 1 d D U . . .
C25S C 0.9289(8) 0.6738(4) 0.2223(9) 0.269(7) Uani 1 1 d D U . . .
C26S C 0.9013(8) 0.7042(4) 0.2070(8) 0.298(9) Uani 1 1 d D U . . .
H26B H 0.900413 0.717821 0.181122 0.447 Uiso 1 1 calc R U . . .
H26C H 0.873098 0.696299 0.191977 0.447 Uiso 1 1 calc R U . . .
H26D H 0.912115 0.718352 0.237741 0.447 Uiso 1 1 calc R U . . .
C27S C 0.9450(10) 0.6677(6) 0.1912(10) 0.318(8) Uani 1 1 d D U . . .
H27B H 0.937036 0.687191 0.167591 0.476 Uiso 1 1 calc R U . . .
H27C H 0.975439 0.665684 0.215244 0.476 Uiso 1 1 calc R U . . .
H27D H 0.932881 0.646486 0.170901 0.476 Uiso 1 1 calc R U . . .
O10S O 0.6065(7) 0.7756(4) 0.2562(8) 0.332(8) Uani 1 1 d D U . . .
C28S C 0.6084(6) 0.7603(4) 0.2950(8) 0.290(7) Uani 1 1 d D U . . .
C29S C 0.6434(7) 0.7392(5) 0.3327(8) 0.300(9) Uani 1 1 d D U . . .
H29B H 0.639805 0.730200 0.357669 0.450 Uiso 1 1 calc R U . . .
H29C H 0.645421 0.719909 0.314947 0.450 Uiso 1 1 calc R U . . .
H29D H 0.668945 0.752952 0.351107 0.450 Uiso 1 1 calc R U . . .
C30S C 0.5786(7) 0.7669(6) 0.3039(10) 0.334(9) Uani 1 1 d D U . . .
H30B H 0.585712 0.753271 0.333678 0.501 Uiso 1 1 calc R U . . .
H30C H 0.579052 0.791468 0.311338 0.501 Uiso 1 1 calc R U . . .
H30D H 0.550620 0.760583 0.272869 0.501 Uiso 1 1 calc R U . . .
O11S O 0.1923(5) 0.6612(4) 0.3111(7) 0.291(7) Uani 1 1 d D U . . .
C31S C 0.2185(5) 0.6325(4) 0.3352(7) 0.202(5) Uani 1 1 d D U . . .
C32S C 0.2607(4) 0.6329(3) 0.3691(6) 0.207(6) Uani 1 1 d D U . . .
H32A H 0.271166 0.609336 0.380064 0.310 Uiso 1 1 calc R U . . .
H32B H 0.271477 0.642983 0.352040 0.310 Uiso 1 1 calc R U . . .
H32C H 0.269975 0.646772 0.399587 0.310 Uiso 1 1 calc R U . . .
C33S C 0.2007(5) 0.5990(3) 0.3288(7) 0.237(7) Uani 1 1 d D U . . .
H33B H 0.170212 0.600576 0.303936 0.356 Uiso 1 1 calc R U . . .
H33C H 0.210584 0.582820 0.315673 0.356 Uiso 1 1 calc R U . . .
H33D H 0.209038 0.590897 0.362441 0.356 Uiso 1 1 calc R U . . .
O12S O 0.9734(4) 0.7953(3) 1.0591(5) 0.227(5) Uani 1 1 d D U . . .
C34S C 0.9912(5) 0.7951(4) 1.1040(7) 0.173(5) Uani 1 1 d D U . . .
C35S C 0.9692(6) 0.8152(4) 1.1205(8) 0.224(6) Uani 1 1 d D U . . .
H35A H 0.985648 0.814033 1.158428 0.336 Uiso 1 1 calc R U . . .
H35B H 0.966376 0.839349 1.109850 0.336 Uiso 1 1 calc R U . . .
H35C H 0.941574 0.805374 1.103894 0.336 Uiso 1 1 calc R U . . .
C36S C 1.0337(6) 0.7785(5) 1.1389(7) 0.243(7) Uani 1 1 d D U . . .
H36B H 1.044511 0.780291 1.175271 0.364 Uiso 1 1 calc R U . . .
H36C H 1.031437 0.754156 1.129556 0.364 Uiso 1 1 calc R U . . .
H36D H 1.052611 0.790257 1.134721 0.364 Uiso 1 1 calc R U . . .
O13S O 1.0270(4) 0.8921(6) 0.2338(7) 0.177(7) Uani 0.5 1 d D U P G -1
C37S C 0.9911(5) 0.8857(5) 0.2188(7) 0.122(5) Uani 0.5 1 d D U P G -1
C38S C 0.9554(5) 0.8938(8) 0.1688(7) 0.146(7) Uani 0.5 1 d D U P G -1
H38B H 0.930666 0.886663 0.164941 0.219 Uiso 0.5 1 calc R U P G -1
H38C H 0.954414 0.918701 0.163195 0.219 Uiso 0.5 1 calc R U P G -1
H38D H 0.956188 0.881707 0.143058 0.219 Uiso 0.5 1 calc R U P G -1
C39S C 0.9870(9) 0.8688(8) 0.2547(12) 0.165(8) Uani 0.5 1 d D U P G -1
H39B H 0.957434 0.865382 0.237988 0.247 Uiso 0.5 1 calc R U P G -1
H39C H 1.001134 0.846467 0.264664 0.247 Uiso 0.5 1 calc R U P G -1
H39D H 0.999699 0.883170 0.285780 0.247 Uiso 0.5 1 calc R U P G -1
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
N2 Fe1 N6 95.99(13) . . ?
N2 Fe1 N10 97.91(13) . . ?
N6 Fe1 N10 95.91(14) . . ?
N2 Fe1 N1 80.72(13) . . ?
N6 Fe1 N1 89.87(14) . . ?
N10 Fe1 N1 174.17(14) . . ?
N2 Fe1 N5 173.76(14) . . ?
N6 Fe1 N5 80.44(14) . . ?
N10 Fe1 N5 87.59(14) . . ?
N1 Fe1 N5 94.09(14) . . ?
N2 Fe1 N9 88.08(13) . . ?
N6 Fe1 N9 174.90(14) . . ?
N10 Fe1 N9 80.45(14) . . ?
N1 Fe1 N9 93.83(14) . . ?
N5 Fe1 N9 95.77(15) . . ?
C1 N1 C5 117.9(4) . . ?
C1 N1 Fe1 127.1(3) . . ?
C5 N1 Fe1 115.1(2) . . ?
C6 N2 N3 106.0(3) . . ?
C6 N2 Fe1 116.2(2) . . ?
N3 N2 Fe1 137.2(2) . . ?
N2 N3 C8 110.9(3) . . ?
N2 N3 H3B 124.6 . . ?
C8 N3 H3B 124.6 . . ?
C13 N4 C12 118.3(4) . . ?
C14 N5 C18 118.5(4) . . ?
C14 N5 Fe1 126.5(3) . . ?
C18 N5 Fe1 114.8(3) . . ?
N7 N6 C19 105.9(3) . . ?
N7 N6 Fe1 137.5(2) . . ?
C19 N6 Fe1 116.1(3) . . ?
N6 N7 C21 111.2(3) . . ?
N6 N7 H7B 124.4 . . ?
C21 N7 H7B 124.4 . . ?
C26 N8 C25 117.3(4) . . ?
C27 N9 C31 117.6(4) . . ?
C27 N9 Fe1 127.3(3) . . ?
C31 N9 Fe1 114.9(3) . . ?
N11 N10 C32 106.3(3) . . ?
N11 N10 Fe1 137.2(3) . . ?
C32 N10 Fe1 115.7(3) . . ?
N10 N11 C34 110.5(4) . . ?
N10 N11 H11B 124.7 . . ?
C34 N11 H11B 124.7 . . ?
C39 N12 C38 114.8(7) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 113.1(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 110.7(3) . . ?
N2 C6 C5 114.5(3) . . ?
C7 C6 C5 134.7(4) . . ?
C8 C7 C6 105.0(3) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 107.4(3) . . ?
N3 C8 C9 122.0(3) . . ?
C7 C8 C9 130.5(4) . . ?
C10 C9 C13 117.7(4) . . ?
C10 C9 C8 121.5(4) . . ?
C13 C9 C8 120.8(3) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
N4 C12 C11 123.0(4) . . ?
N4 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
N4 C13 C9 123.2(4) . . ?
N4 C13 H13A 118.4 . . ?
C9 C13 H13A 118.4 . . ?
N5 C14 C15 121.4(5) . . ?
N5 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N5 C18 C17 122.3(5) . . ?
N5 C18 C19 113.9(4) . . ?
C17 C18 C19 123.7(5) . . ?
N6 C19 C20 110.7(4) . . ?
N6 C19 C18 114.2(4) . . ?
C20 C19 C18 135.1(4) . . ?
C21 C20 C19 104.7(4) . . ?
C21 C20 H20A 127.6 . . ?
C19 C20 H20A 127.6 . . ?
N7 C21 C20 107.5(4) . . ?
N7 C21 C22 121.9(4) . . ?
C20 C21 C22 130.6(4) . . ?
C26 C22 C23 118.2(4) . . ?
C26 C22 C21 121.2(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C25 C24 C23 118.4(5) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
N8 C25 C24 123.7(5) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 123.4(4) . . ?
N8 C26 H26A 118.3 . . ?
C22 C26 H26A 118.3 . . ?
N9 C27 C28 122.8(4) . . ?
N9 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
N9 C31 C30 122.5(4) . . ?
N9 C31 C32 113.1(4) . . ?
C30 C31 C32 124.4(4) . . ?
N10 C32 C33 110.6(4) . . ?
N10 C32 C31 114.9(3) . . ?
C33 C32 C31 134.5(4) . . ?
C34 C33 C32 104.8(4) . . ?
C34 C33 H33A 127.6 . . ?
C32 C33 H33A 127.6 . . ?
N11 C34 C33 107.8(4) . . ?
N11 C34 C35 121.8(5) . . ?
C33 C34 C35 130.4(4) . . ?
C36 C35 C39 118.4(5) . . ?
C36 C35 C34 120.8(6) . . ?
C39 C35 C34 120.7(5) . . ?
C37 C36 C35 118.7(8) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 N12 124.4(6) . . ?
C37 C38 H38A 117.8 . . ?
N12 C38 H38A 117.8 . . ?
N12 C39 C35 124.0(6) . . ?
N12 C39 H39A 118.0 . . ?
C35 C39 H39A 118.0 . . ?
N22 Fe2 N14 96.54(17) . . ?
N22 Fe2 N18 95.4(2) . . ?
N14 Fe2 N18 96.70(16) . . ?
N22 Fe2 N13 91.49(18) . . ?
N14 Fe2 N13 80.12(16) . . ?
N18 Fe2 N13 172.7(2) . . ?
N22 Fe2 N17 173.40(17) . . ?
N14 Fe2 N17 89.16(17) . . ?
N18 Fe2 N17 80.6(2) . . ?
N13 Fe2 N17 92.8(2) . . ?
N22 Fe2 N21 80.34(19) . . ?
N14 Fe2 N21 173.04(15) . . ?
N18 Fe2 N21 89.82(16) . . ?
N13 Fe2 N21 93.68(17) . . ?
N17 Fe2 N21 94.35(19) . . ?
C40 N13 C44 116.9(5) . . ?
C40 N13 Fe2 127.5(4) . . ?
C44 N13 Fe2 115.6(3) . . ?
C45 N14 N15 106.2(4) . . ?
C45 N14 Fe2 116.2(3) . . ?
N15 N14 Fe2 137.2(3) . . ?
N14 N15 C47 110.5(4) . . ?
N14 N15 H15B 124.8 . . ?
C47 N15 H15B 124.8 . . ?
C52 N16 C51 117.1(4) . . ?
C53 N17 C57 117.5(6) . . ?
C53 N17 Fe2 127.4(4) . . ?
C57 N17 Fe2 115.1(5) . . ?
N19 N18 C58 106.5(5) . . ?
N19 N18 Fe2 137.9(4) . . ?
C58 N18 Fe2 115.2(5) . . ?
N18 N19 C60 110.1(6) . . ?
N18 N19 H19A 125.0 . . ?
C60 N19 H19A 125.0 . . ?
C65 N20 C64 116.7(7) . . ?
C66 N21 C70 118.1(5) . . ?
C66 N21 Fe2 127.1(5) . . ?
C70 N21 Fe2 114.9(3) . . ?
N23 N22 C71 105.2(4) . . ?
N23 N22 Fe2 138.6(3) . . ?
C71 N22 Fe2 115.9(4) . . ?
N22 N23 C73 111.7(4) . . ?
N22 N23 H23B 124.1 . . ?
C73 N23 H23B 124.1 . . ?
C78 N24 C77 117.8(5) . . ?
N13 C40 C41 123.2(5) . . ?
N13 C40 H40A 118.4 . . ?
C41 C40 H40A 118.4 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C41 C42 C43 118.8(6) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
N13 C44 C43 123.0(4) . . ?
N13 C44 C45 112.6(4) . . ?
C43 C44 C45 124.4(4) . . ?
N14 C45 C46 111.1(4) . . ?
N14 C45 C44 115.1(4) . . ?
C46 C45 C44 133.8(5) . . ?
C47 C46 C45 104.4(4) . . ?
C47 C46 H46A 127.8 . . ?
C45 C46 H46A 127.8 . . ?
N15 C47 C46 107.8(4) . . ?
N15 C47 C48 122.2(4) . . ?
C46 C47 C48 130.1(4) . . ?
C49 C48 C52 118.5(4) . . ?
C49 C48 C47 120.5(4) . . ?
C52 C48 C47 120.9(4) . . ?
C50 C49 C48 118.4(5) . . ?
C50 C49 H49A 120.8 . . ?
C48 C49 H49A 120.8 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
N16 C51 C50 123.8(4) . . ?
N16 C51 H51A 118.1 . . ?
C50 C51 H51A 118.1 . . ?
N16 C52 C48 122.9(4) . . ?
N16 C52 H52A 118.5 . . ?
C48 C52 H52A 118.5 . . ?
N17 C53 C54 122.8(6) . . ?
N17 C53 H53A 118.6 . . ?
C54 C53 H53A 118.6 . . ?
C53 C54 C55 118.5(8) . . ?
C53 C54 H54A 120.8 . . ?
C55 C54 H54A 120.8 . . ?
C56 C55 C54 119.1(7) . . ?
C56 C55 H55A 120.4 . . ?
C54 C55 H55A 120.4 . . ?
C55 C56 C57 119.9(6) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
N17 C57 C56 122.2(8) . . ?
N17 C57 C58 113.3(6) . . ?
C56 C57 C58 124.5(6) . . ?
N18 C58 C59 110.7(7) . . ?
N18 C58 C57 115.3(5) . . ?
C59 C58 C57 134.0(6) . . ?
C60 C59 C58 104.9(6) . . ?
C60 C59 H59A 127.5 . . ?
C58 C59 H59A 127.5 . . ?
N19 C60 C59 107.8(6) . . ?
N19 C60 C61 121.9(7) . . ?
C59 C60 C61 130.2(5) . . ?
C65 C61 C62 118.1(7) . . ?
C65 C61 C60 122.5(5) . . ?
C62 C61 C60 119.3(7) . . ?
C63 C62 C61 117.8(7) . . ?
C63 C62 H62A 121.1 . . ?
C61 C62 H62A 121.1 . . ?
C64 C63 C62 120.0(5) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
N20 C64 C63 123.7(7) . . ?
N20 C64 H64A 118.1 . . ?
C63 C64 H64A 118.1 . . ?
N20 C65 C61 123.7(5) . . ?
N20 C65 H65A 118.1 . . ?
C61 C65 H65A 118.1 . . ?
N21 C66 C67 122.1(7) . . ?
N21 C66 H66A 118.9 . . ?
C67 C66 H66A 118.9 . . ?
C68 C67 C66 119.1(6) . . ?
C68 C67 H67A 120.4 . . ?
C66 C67 H67A 120.4 . . ?
C67 C68 C69 119.8(5) . . ?
C67 C68 H68A 120.1 . . ?
C69 C68 H68A 120.1 . . ?
C68 C69 C70 117.9(7) . . ?
C68 C69 H69A 121.1 . . ?
C70 C69 H69A 121.1 . . ?
N21 C70 C69 123.0(6) . . ?
N21 C70 C71 114.0(4) . . ?
C69 C70 C71 123.0(6) . . ?
N22 C71 C72 111.4(4) . . ?
N22 C71 C70 114.7(5) . . ?
C72 C71 C70 133.8(5) . . ?
C73 C72 C71 104.1(5) . . ?
C73 C72 H72A 127.9 . . ?
C71 C72 H72A 127.9 . . ?
N23 C73 C72 107.5(5) . . ?
N23 C73 C74 122.8(4) . . ?
C72 C73 C74 129.7(5) . . ?
C75 C74 C78 117.4(6) . . ?
C75 C74 C73 121.0(5) . . ?
C78 C74 C73 121.6(5) . . ?
C76 C75 C74 119.3(5) . . ?
C76 C75 H75A 120.3 . . ?
C74 C75 H75A 120.3 . . ?
C75 C76 C77 119.1(6) . . ?
C75 C76 H76A 120.4 . . ?
C77 C76 H76A 120.4 . . ?
N24 C77 C76 122.7(6) . . ?
N24 C77 H77A 118.6 . . ?
C76 C77 H77A 118.6 . . ?
N24 C78 C74 123.7(5) . . ?
N24 C78 H78A 118.2 . . ?
C74 C78 H78A 118.2 . . ?
N34 Fe3 N30 94.6(4) . . ?
N34 Fe3 N26 97.0(3) . . ?
N30 Fe3 N26 96.2(4) . . ?
N34 Fe3 N25 90.3(4) . . ?
N30 Fe3 N25 174.1(4) . . ?
N26 Fe3 N25 80.0(4) . . ?
N34 Fe3 N29 171.6(4) . . ?
N30 Fe3 N29 80.2(4) . . ?
N26 Fe3 N29 90.2(4) . . ?
N25 Fe3 N29 95.3(4) . . ?
N34 Fe3 N33 79.9(3) . . ?
N30 Fe3 N33 90.9(3) . . ?
N26 Fe3 N33 172.4(4) . . ?
N25 Fe3 N33 93.1(3) . . ?
N29 Fe3 N33 93.5(3) . . ?
C83 N25 C79 116.3(10) . . ?
C83 N25 Fe3 116.5(7) . . ?
C79 N25 Fe3 127.1(8) . . ?
C84 N26 N27 105.5(8) . . ?
C84 N26 Fe3 115.6(7) . . ?
N27 N26 Fe3 138.4(9) . . ?
C86 N27 N26 111.3(9) . . ?
C86 N27 H27E 124.3 . . ?
N26 N27 H27E 124.3 . . ?
C90 N28 C91 116(2) . . ?
C96 N29 C92 119.1(11) . . ?
C96 N29 Fe3 115.1(10) . . ?
C92 N29 Fe3 125.8(8) . . ?
N31 N30 C97 105.3(9) . . ?
N31 N30 Fe3 139.4(6) . . ?
C97 N30 Fe3 115.2(9) . . ?
N30 N31 C99 113.8(10) . . ?
N30 N31 H31A 123.1 . . ?
C99 N31 H31A 123.1 . . ?
C104 N32 C103 118.3(11) . . ?
C105 N33 C109 117.5(8) . . ?
C105 N33 Fe3 126.9(7) . . ?
C109 N33 Fe3 115.5(5) . . ?
C110 N34 N35 105.9(8) . . ?
C110 N34 Fe3 116.8(7) . . ?
N35 N34 Fe3 137.2(6) . . ?
N34 N35 C112 109.5(8) . . ?
N34 N35 H35D 125.2 . . ?
C112 N35 H35D 125.2 . . ?
C117 N36 C116 116.6(10) . . ?
N25 C79 C80 121.6(11) . . ?
N25 C79 H79A 119.2 . . ?
C80 C79 H79A 119.2 . . ?
C79 C80 C81 121.4(11) . . ?
C79 C80 H80A 119.3 . . ?
C81 C80 H80A 119.3 . . ?
C82 C81 C80 116.6(12) . . ?
C82 C81 H81A 121.7 . . ?
C80 C81 H81A 121.7 . . ?
C81 C82 C83 119.6(11) . . ?
C81 C82 H82A 120.2 . . ?
C83 C82 H82A 120.2 . . ?
N25 C83 C82 124.4(10) . . ?
N25 C83 C84 112.1(10) . . ?
C82 C83 C84 123.5(9) . . ?
N26 C84 C85 110.9(8) . . ?
N26 C84 C83 115.3(9) . . ?
C85 C84 C83 133.7(10) . . ?
C86 C85 C84 104.6(9) . . ?
C86 C85 H85A 127.7 . . ?
C84 C85 H85A 127.7 . . ?
N27 C86 C85 107.6(10) . . ?
N27 C86 C87 122.2(12) . . ?
C85 C86 C87 130.2(12) . . ?
C91 C87 C88 116.8(14) . . ?
C91 C87 C86 121.4(13) . . ?
C88 C87 C86 121.6(12) . . ?
C89 C88 C87 119.2(15) . . ?
C89 C88 H88A 120.4 . . ?
C87 C88 H88A 120.4 . . ?
C90 C89 C88 118.6(18) . . ?
C90 C89 H89A 120.7 . . ?
C88 C89 H89A 120.7 . . ?
N28 C90 C89 126(3) . . ?
N28 C90 H90A 117.0 . . ?
C89 C90 H90A 117.0 . . ?
N28 C91 C87 123.8(15) . . ?
N28 C91 H91A 118.1 . . ?
C87 C91 H91A 118.1 . . ?
N29 C92 C93 121.7(12) . . ?
N29 C92 H92A 119.2 . . ?
C93 C92 H92A 119.2 . . ?
C94 C93 C92 117.5(13) . . ?
C94 C93 H93A 121.2 . . ?
C92 C93 H93A 121.2 . . ?
C95 C94 C93 121.4(13) . . ?
C95 C94 H94A 119.3 . . ?
C93 C94 H94A 119.3 . . ?
C94 C95 C96 117.4(12) . . ?
C94 C95 H95A 121.3 . . ?
C96 C95 H95A 121.3 . . ?
N29 C96 C95 122.9(12) . . ?
N29 C96 C97 113.8(11) . . ?
C95 C96 C97 123.2(12) . . ?
N30 C97 C98 109.3(11) . . ?
N30 C97 C96 115.4(10) . . ?
C98 C97 C96 135.4(10) . . ?
C99 C98 C97 107.3(11) . . ?
C99 C98 H98A 126.4 . . ?
C97 C98 H98A 126.4 . . ?
N31 C99 C98 104.3(11) . . ?
N31 C99 C100 124.5(10) . . ?
C98 C99 C100 131.2(11) . . ?
C104 C100 C101 119.5(13) . . ?
C104 C100 C99 121.2(9) . . ?
C101 C100 C99 119.3(11) . . ?
C102 C101 C100 118.7(12) . . ?
C102 C101 H10B 120.7 . . ?
C100 C101 H10B 120.7 . . ?
C101 C102 C103 119.7(11) . . ?
C101 C102 H10C 120.2 . . ?
C103 C102 H10C 120.2 . . ?
N32 C103 C102 121.3(12) . . ?
N32 C103 H10D 119.3 . . ?
C102 C103 H10D 119.3 . . ?
N32 C104 C100 122.6(11) . . ?
N32 C104 H10E 118.7 . . ?
C100 C104 H10E 118.7 . . ?
N33 C105 C106 122.2(9) . . ?
N33 C105 H10F 118.9 . . ?
C106 C105 H10F 118.9 . . ?
C105 C106 C107 119.9(8) . . ?
C105 C106 H10G 120.1 . . ?
C107 C106 H10G 120.1 . . ?
C108 C107 C106 118.0(9) . . ?
C108 C107 H10H 121.0 . . ?
C106 C107 H10H 121.0 . . ?
C109 C108 C107 119.7(10) . . ?
C109 C108 H10I 120.1 . . ?
C107 C108 H10I 120.1 . . ?
N33 C109 C108 122.6(8) . . ?
N33 C109 C110 112.2(8) . . ?
C108 C109 C110 125.2(9) . . ?
N34 C110 C111 112.7(9) . . ?
N34 C110 C109 115.6(9) . . ?
C111 C110 C109 131.6(10) . . ?
C110 C111 C112 103.6(9) . . ?
C110 C111 H11F 128.2 . . ?
C112 C111 H11F 128.2 . . ?
N35 C112 C111 108.3(9) . . ?
N35 C112 C113 121.3(9) . . ?
C111 C112 C113 130.4(10) . . ?
C117 C113 C114 117.8(9) . . ?
C117 C113 C112 121.5(9) . . ?
C114 C113 C112 120.4(9) . . ?
C115 C114 C113 118.8(10) . . ?
C115 C114 H11G 120.6 . . ?
C113 C114 H11G 120.6 . . ?
C114 C115 C116 118.7(9) . . ?
C114 C115 H11H 120.7 . . ?
C116 C115 H11H 120.7 . . ?
N36 C116 C115 124.0(10) . . ?
N36 C116 H11I 118.0 . . ?
C115 C116 H11I 118.0 . . ?
N36 C117 C113 124.0(10) . . ?
N36 C117 H11J 118.0 . . ?
C113 C117 H11J 118.0 . . ?
N130 Fe13 N126 96.5(4) . . ?
N130 Fe13 N134 99.4(5) . . ?
N126 Fe13 N134 96.6(4) . . ?
N130 Fe13 N125 172.2(5) . . ?
N126 Fe13 N125 80.3(4) . . ?
N134 Fe13 N125 88.0(4) . . ?
N130 Fe13 N133 89.2(4) . . ?
N126 Fe13 N133 173.6(4) . . ?
N134 Fe13 N133 79.7(4) . . ?
N125 Fe13 N133 94.3(4) . . ?
N130 Fe13 N129 78.8(5) . . ?
N126 Fe13 N129 88.7(4) . . ?
N134 Fe13 N129 174.6(5) . . ?
N125 Fe13 N129 94.0(4) . . ?
N133 Fe13 N129 95.1(4) . . ?
C179 N125 C183 117.5(11) . . ?
C179 N125 Fe13 127.4(10) . . ?
C183 N125 Fe13 115.1(6) . . ?
N127 N126 C184 104.0(10) . . ?
N127 N126 Fe13 138.3(9) . . ?
C184 N126 Fe13 117.1(8) . . ?
N126 N127 C186 111.9(10) . . ?
N126 N127 H12E 124.1 . . ?
C186 N127 H12E 124.1 . . ?
C191 N128 C190 119(2) . . ?
C196 N129 C192 117.5(11) . . ?
C196 N129 Fe13 116.5(9) . . ?
C192 N129 Fe13 126.0(9) . . ?
C197 N130 N131 106.2(11) . . ?
C197 N130 Fe13 117.3(11) . . ?
N131 N130 Fe13 135.9(8) . . ?
N130 N131 C199 110.9(10) . . ?
N130 N131 H13B 124.5 . . ?
C199 N131 H13B 124.5 . . ?
C203 N132 C204 118.4(10) . . ?
C205 N133 C209 118.2(10) . . ?
C205 N133 Fe13 126.6(8) . . ?
C209 N133 Fe13 115.3(7) . . ?
C210 N134 N135 105.6(9) . . ?
C210 N134 Fe13 116.2(7) . . ?
N135 N134 Fe13 137.7(7) . . ?
N134 N135 C212 110.7(10) . . ?
N134 N135 H13K 124.7 . . ?
C212 N135 H13K 124.7 . . ?
C217 N136 C216 117.0(12) . . ?
N125 C179 C180 120.7(14) . . ?
N125 C179 H17E 119.6 . . ?
C180 C179 H17E 119.6 . . ?
C181 C180 C179 121.5(13) . . ?
C181 C180 H18D 119.3 . . ?
C179 C180 H18D 119.3 . . ?
C180 C181 C182 119.7(14) . . ?
C180 C181 H18E 120.1 . . ?
C182 C181 H18E 120.1 . . ?
C181 C182 C183 117.1(15) . . ?
C181 C182 H18F 121.4 . . ?
C183 C182 H18F 121.4 . . ?
N125 C183 C182 123.3(11) . . ?
N125 C183 C184 113.2(11) . . ?
C182 C183 C184 123.4(14) . . ?
N126 C184 C185 111.7(11) . . ?
N126 C184 C183 113.8(12) . . ?
C185 C184 C183 134.5(15) . . ?
C186 C185 C184 103.9(12) . . ?
C186 C185 H18G 128.1 . . ?
C184 C185 H18G 128.1 . . ?
N127 C186 C185 108.5(13) . . ?
N127 C186 C187 122.7(13) . . ?
C185 C186 C187 128.8(16) . . ?
C191 C187 C188 120.3(17) . . ?
C191 C187 C186 121.4(14) . . ?
C188 C187 C186 118.3(15) . . ?
C189 C188 C187 117.9(17) . . ?
C189 C188 H18H 121.1 . . ?
C187 C188 H18H 121.1 . . ?
C188 C189 C190 119.7(18) . . ?
C188 C189 H18I 120.2 . . ?
C190 C189 H18I 120.2 . . ?
N128 C190 C189 120(3) . . ?
N128 C190 H19B 119.9 . . ?
C189 C190 H19B 119.9 . . ?
N128 C191 C187 122.6(17) . . ?
N128 C191 H19C 118.7 . . ?
C187 C191 H19C 118.7 . . ?
N129 C192 C193 121.8(12) . . ?
N129 C192 H19D 119.1 . . ?
C193 C192 H19D 119.1 . . ?
C194 C193 C192 118.6(13) . . ?
C194 C193 H19E 120.7 . . ?
C192 C193 H19E 120.7 . . ?
C193 C194 C195 119.1(12) . . ?
C193 C194 H19F 120.5 . . ?
C195 C194 H19F 120.5 . . ?
C194 C195 C196 117.6(12) . . ?
C194 C195 H19G 121.2 . . ?
C196 C195 H19G 121.2 . . ?
N129 C196 C195 125.0(12) . . ?
N129 C196 C197 112.0(11) . . ?
C195 C196 C197 123.0(11) . . ?
N130 C197 C198 111.7(12) . . ?
N130 C197 C196 114.8(13) . . ?
C198 C197 C196 133.5(10) . . ?
C199 C198 C197 104.8(10) . . ?
C199 C198 H19H 127.6 . . ?
C197 C198 H19H 127.6 . . ?
N131 C199 C198 106.4(13) . . ?
N131 C199 C200 123.5(10) . . ?
C198 C199 C200 130.1(11) . . ?
C201 C200 C204 119.3(13) . . ?
C201 C200 C199 121.5(11) . . ?
C204 C200 C199 119.1(11) . . ?
C202 C201 C200 119.4(11) . . ?
C202 C201 H20E 120.3 . . ?
C200 C201 H20E 120.3 . . ?
C201 C202 C203 119.4(10) . . ?
C201 C202 H20F 120.3 . . ?
C203 C202 H20F 120.3 . . ?
N132 C203 C202 121.6(11) . . ?
N132 C203 H20G 119.2 . . ?
C202 C203 H20G 119.2 . . ?
N132 C204 C200 121.8(12) . . ?
N132 C204 H20H 119.1 . . ?
C200 C204 H20H 119.1 . . ?
N133 C205 C206 122.5(11) . . ?
N133 C205 H20I 118.8 . . ?
C206 C205 H20I 118.8 . . ?
C205 C206 C207 119.8(11) . . ?
C205 C206 H20J 120.1 . . ?
C207 C206 H20J 120.1 . . ?
C206 C207 C208 120.0(12) . . ?
C206 C207 H20K 120.0 . . ?
C208 C207 H20K 120.0 . . ?
C209 C208 C207 115.9(12) . . ?
C209 C208 H20L 122.0 . . ?
C207 C208 H20L 122.0 . . ?
N133 C209 C208 123.5(10) . . ?
N133 C209 C210 113.2(10) . . ?
C208 C209 C210 123.2(11) . . ?
N134 C210 C211 110.9(11) . . ?
N134 C210 C209 114.7(10) . . ?
C211 C210 C209 134.4(11) . . ?
C212 C211 C210 105.9(11) . . ?
C212 C211 H21D 127.1 . . ?
C210 C211 H21D 127.1 . . ?
C211 C212 N135 106.8(11) . . ?
C211 C212 C213 131.1(11) . . ?
N135 C212 C213 122.0(11) . . ?
C217 C213 C214 117.4(11) . . ?
C217 C213 C212 121.3(11) . . ?
C214 C213 C212 120.9(11) . . ?
C215 C214 C213 118.3(11) . . ?
C215 C214 H21E 120.8 . . ?
C213 C214 H21E 120.8 . . ?
C216 C215 C214 119.9(11) . . ?
C216 C215 H21F 120.0 . . ?
C214 C215 H21F 120.0 . . ?
N136 C216 C215 123.1(11) . . ?
N136 C216 H21G 118.4 . . ?
C215 C216 H21G 118.4 . . ?
N136 C217 C213 124.1(13) . . ?
N136 C217 H21H 118.0 . . ?
C213 C217 H21H 118.0 . . ?
N42 Fe4 N38 95.7(3) . . ?
N42 Fe4 N46 96.3(3) . . ?
N38 Fe4 N46 96.7(3) . . ?
N42 Fe4 N41 80.6(3) . . ?
N38 Fe4 N41 89.7(3) . . ?
N46 Fe4 N41 173.2(4) . . ?
N42 Fe4 N45 91.9(3) . . ?
N38 Fe4 N45 172.3(3) . . ?
N46 Fe4 N45 80.6(3) . . ?
N41 Fe4 N45 93.3(3) . . ?
N42 Fe4 N37 172.9(3) . . ?
N38 Fe4 N37 79.7(4) . . ?
N46 Fe4 N37 89.6(3) . . ?
N41 Fe4 N37 93.9(3) . . ?
N45 Fe4 N37 93.0(3) . . ?
C122 N37 C118 117.3(8) . . ?
C122 N37 Fe4 115.3(6) . . ?
C118 N37 Fe4 127.4(7) . . ?
C123 N38 N39 105.4(8) . . ?
C123 N38 Fe4 116.6(6) . . ?
N39 N38 Fe4 137.6(7) . . ?
N38 N39 C125 110.6(8) . . ?
N38 N39 H39E 124.7 . . ?
C125 N39 H39E 124.7 . . ?
C130 N40 C129 118.5(11) . . ?
C131 N41 C135 117.3(7) . . ?
C131 N41 Fe4 127.5(7) . . ?
C135 N41 Fe4 115.2(6) . . ?
C136 N42 N43 105.6(8) . . ?
C136 N42 Fe4 116.6(6) . . ?
N43 N42 Fe4 137.6(6) . . ?
N42 N43 C138 111.2(7) . . ?
N42 N43 H43B 124.4 . . ?
C138 N43 H43B 124.4 . . ?
C142 N44 C143 117.7(9) . . ?
C144 N45 C148 118.4(7) . . ?
C144 N45 Fe4 127.3(6) . . ?
C148 N45 Fe4 114.1(5) . . ?
C149 N46 N47 106.4(8) . . ?
C149 N46 Fe4 115.5(6) . . ?
N47 N46 Fe4 137.0(7) . . ?
N46 N47 C151 110.6(9) . . ?
N46 N47 H47A 124.7 . . ?
C151 N47 H47A 124.7 . . ?
C155 N48 C156 117.0(17) . . ?
N37 C118 C119 121.7(8) . . ?
N37 C118 H11K 119.2 . . ?
C119 C118 H11K 119.2 . . ?
C118 C119 C120 121.5(9) . . ?
C118 C119 H11L 119.3 . . ?
C120 C119 H11L 119.3 . . ?
C119 C120 C121 117.2(8) . . ?
C119 C120 H12F 121.4 . . ?
C121 C120 H12F 121.4 . . ?
C122 C121 C120 119.3(8) . . ?
C122 C121 H12G 120.3 . . ?
C120 C121 H12G 120.3 . . ?
N37 C122 C121 123.0(8) . . ?
N37 C122 C123 113.8(8) . . ?
C121 C122 C123 123.2(8) . . ?
N38 C123 C124 111.8(7) . . ?
N38 C123 C122 114.3(8) . . ?
C124 C123 C122 133.9(8) . . ?
C123 C124 C125 104.3(9) . . ?
C123 C124 H12H 127.8 . . ?
C125 C124 H12H 127.8 . . ?
N39 C125 C124 107.9(8) . . ?
N39 C125 C126 123.9(9) . . ?
C124 C125 C126 128.1(10) . . ?
C130 C126 C127 118.0(10) . . ?
C130 C126 C125 121.3(9) . . ?
C127 C126 C125 120.6(10) . . ?
C128 C127 C126 119.1(11) . . ?
C128 C127 H12I 120.4 . . ?
C126 C127 H12I 120.4 . . ?
C127 C128 C129 119.0(11) . . ?
C127 C128 H12J 120.5 . . ?
C129 C128 H12J 120.5 . . ?
N40 C129 C128 122.5(12) . . ?
N40 C129 H12K 118.8 . . ?
C128 C129 H12K 118.8 . . ?
N40 C130 C126 122.9(10) . . ?
N40 C130 H13C 118.6 . . ?
C126 C130 H13C 118.6 . . ?
N41 C131 C132 122.8(9) . . ?
N41 C131 H13E 118.6 . . ?
C132 C131 H13E 118.6 . . ?
C131 C132 C133 119.1(9) . . ?
C131 C132 H13F 120.4 . . ?
C133 C132 H13F 120.4 . . ?
C134 C133 C132 118.3(10) . . ?
C134 C133 H13G 120.8 . . ?
C132 C133 H13G 120.8 . . ?
C133 C134 C135 119.7(11) . . ?
C133 C134 H13H 120.1 . . ?
C135 C134 H13H 120.1 . . ?
N41 C135 C134 122.6(9) . . ?
N41 C135 C136 112.7(8) . . ?
C134 C135 C136 124.6(11) . . ?
N42 C136 C137 111.1(8) . . ?
N42 C136 C135 114.5(10) . . ?
C137 C136 C135 134.3(9) . . ?
C138 C137 C136 105.1(10) . . ?
C138 C137 H13I 127.4 . . ?
C136 C137 H13I 127.4 . . ?
N43 C138 C137 106.9(10) . . ?
N43 C138 C139 122.0(9) . . ?
C137 C138 C139 131.1(12) . . ?
C140 C139 C143 116.4(10) . . ?
C140 C139 C138 120.9(9) . . ?
C143 C139 C138 122.6(10) . . ?
C139 C140 C141 121.1(10) . . ?
C139 C140 H14E 119.5 . . ?
C141 C140 H14E 119.5 . . ?
C140 C141 C142 117.2(11) . . ?
C140 C141 H14F 121.4 . . ?
C142 C141 H14F 121.4 . . ?
N44 C142 C141 123.6(11) . . ?
N44 C142 H14G 118.2 . . ?
C141 C142 H14G 118.2 . . ?
N44 C143 C139 123.9(10) . . ?
N44 C143 H14H 118.1 . . ?
C139 C143 H14H 118.1 . . ?
N45 C144 C145 122.1(9) . . ?
N45 C144 H14I 119.0 . . ?
C145 C144 H14I 119.0 . . ?
C146 C145 C144 120.2(9) . . ?
C146 C145 H14J 119.9 . . ?
C144 C145 H14J 119.9 . . ?
C145 C146 C147 118.7(9) . . ?
C145 C146 H14K 120.7 . . ?
C147 C146 H14K 120.7 . . ?
C146 C147 C148 119.2(9) . . ?
C146 C147 H14L 120.4 . . ?
C148 C147 H14L 120.4 . . ?
N45 C148 C147 121.4(8) . . ?
N45 C148 C149 114.1(7) . . ?
C147 C148 C149 124.5(8) . . ?
N46 C149 C150 111.5(8) . . ?
N46 C149 C148 114.9(8) . . ?
C150 C149 C148 133.6(8) . . ?
C151 C150 C149 104.0(9) . . ?
C151 C150 H15F 128.0 . . ?
C149 C150 H15F 128.0 . . ?
N47 C151 C150 107.5(10) . . ?
N47 C151 C152 121.6(12) . . ?
C150 C151 C152 130.8(12) . . ?
C153 C152 C156 117.6(13) . . ?
C153 C152 C151 120.8(13) . . ?
C156 C152 C151 120.9(13) . . ?
C154 C153 C152 117.4(15) . . ?
C154 C153 H15G 121.3 . . ?
C152 C153 H15G 121.3 . . ?
C153 C154 C155 120.7(14) . . ?
C153 C154 H15H 119.7 . . ?
C155 C154 H15H 119.7 . . ?
N48 C155 C154 122.9(14) . . ?
N48 C155 H15I 118.5 . . ?
C154 C155 H15I 118.5 . . ?
N48 C156 C152 123.8(16) . . ?
N48 C156 H15J 118.1 . . ?
C152 C156 H15J 118.1 . . ?
N142 Fe14 N146 99.5(3) . . ?
N142 Fe14 N138 96.8(3) . . ?
N146 Fe14 N138 95.2(4) . . ?
N142 Fe14 N137 171.7(3) . . ?
N146 Fe14 N137 88.5(4) . . ?
N138 Fe14 N137 80.1(3) . . ?
N142 Fe14 N145 89.3(3) . . ?
N146 Fe14 N145 80.1(3) . . ?
N138 Fe14 N145 172.9(3) . . ?
N137 Fe14 N145 94.4(3) . . ?
N142 Fe14 N141 80.8(4) . . ?
N146 Fe14 N141 175.2(4) . . ?
N138 Fe14 N141 89.5(3) . . ?
N137 Fe14 N141 91.4(4) . . ?
N145 Fe14 N141 95.1(3) . . ?
C222 N137 C218 118.2(9) . . ?
C222 N137 Fe14 116.4(6) . . ?
C218 N137 Fe14 125.3(7) . . ?
C223 N138 N139 106.2(8) . . ?
C223 N138 Fe14 116.5(6) . . ?
N139 N138 Fe14 136.7(7) . . ?
C225 N139 N138 111.2(9) . . ?
C225 N139 H13J 124.4 . . ?
N138 N139 H13J 124.4 . . ?
C229 N140 C230 118.2(12) . . ?
C231 N141 C235 118.2(9) . . ?
C231 N141 Fe14 127.7(8) . . ?
C235 N141 Fe14 114.1(6) . . ?
C236 N142 N143 104.3(10) . . ?
C236 N142 Fe14 117.2(8) . . ?
N143 N142 Fe14 137.8(7) . . ?
C238 N143 N142 112.2(9) . . ?
C238 N143 H14N 123.9 . . ?
N142 N143 H14N 123.9 . . ?
C242 N144 C243 117.8(10) . . ?
C244 N145 C248 117.7(8) . . ?
C244 N145 Fe14 126.4(6) . . ?
C248 N145 Fe14 115.9(6) . . ?
C249 N146 N147 105.2(9) . . ?
C249 N146 Fe14 115.5(6) . . ?
N147 N146 Fe14 138.5(8) . . ?
C251 N147 N146 111.2(10) . . ?
C251 N147 H14P 124.4 . . ?
N146 N147 H14P 124.4 . . ?
C255 N148 C256 117.7(19) . . ?
N137 C218 C219 121.2(11) . . ?
N137 C218 H21I 119.4 . . ?
C219 C218 H21I 119.4 . . ?
C220 C219 C218 119.7(11) . . ?
C220 C219 H21J 120.2 . . ?
C218 C219 H21J 120.2 . . ?
C219 C220 C221 119.6(12) . . ?
C219 C220 H22A 120.2 . . ?
C221 C220 H22A 120.2 . . ?
C222 C221 C220 119.8(14) . . ?
C222 C221 H22B 120.1 . . ?
C220 C221 H22B 120.1 . . ?
N137 C222 C221 121.4(11) . . ?
N137 C222 C223 112.8(9) . . ?
C221 C222 C223 125.7(13) . . ?
N138 C223 C224 109.9(9) . . ?
N138 C223 C222 113.8(10) . . ?
C224 C223 C222 136.3(11) . . ?
C223 C224 C225 106.8(10) . . ?
C223 C224 H22C 126.6 . . ?
C225 C224 H22C 126.6 . . ?
N139 C225 C224 105.9(10) . . ?
N139 C225 C226 122.0(10) . . ?
C224 C225 C226 132.1(12) . . ?
C227 C226 C230 118.5(11) . . ?
C227 C226 C225 119.9(11) . . ?
C230 C226 C225 121.5(11) . . ?
C228 C227 C226 118.6(12) . . ?
C228 C227 H22D 120.7 . . ?
C226 C227 H22D 120.7 . . ?
C227 C228 C229 120.2(12) . . ?
C227 C228 H22E 119.9 . . ?
C229 C228 H22E 119.9 . . ?
N140 C229 C228 121.7(12) . . ?
N140 C229 H22F 119.1 . . ?
C228 C229 H22F 119.1 . . ?
N140 C230 C226 122.8(11) . . ?
N140 C230 H23F 118.6 . . ?
C226 C230 H23F 118.6 . . ?
N141 C231 C232 122.5(10) . . ?
N141 C231 H23G 118.8 . . ?
C232 C231 H23G 118.8 . . ?
C233 C232 C231 119.3(9) . . ?
C233 C232 H23H 120.4 . . ?
C231 C232 H23H 120.4 . . ?
C232 C233 C234 118.2(9) . . ?
C232 C233 H23I 120.9 . . ?
C234 C233 H23I 120.9 . . ?
C233 C234 C235 120.7(10) . . ?
C233 C234 H23J 119.6 . . ?
C235 C234 H23J 119.6 . . ?
N141 C235 C234 121.1(9) . . ?
N141 C235 C236 113.1(8) . . ?
C234 C235 C236 125.7(10) . . ?
N142 C236 C237 112.5(10) . . ?
N142 C236 C235 114.4(12) . . ?
C237 C236 C235 132.9(9) . . ?
C238 C237 C236 104.2(9) . . ?
C238 C237 H23K 127.9 . . ?
C236 C237 H23K 127.9 . . ?
N143 C238 C237 106.8(10) . . ?
N143 C238 C239 122.0(9) . . ?
C237 C238 C239 131.2(10) . . ?
C243 C239 C240 116.6(10) . . ?
C243 C239 C238 123.3(12) . . ?
C240 C239 C238 120.0(10) . . ?
C241 C240 C239 119.9(9) . . ?
C241 C240 H24B 120.1 . . ?
C239 C240 H24B 120.1 . . ?
C240 C241 C242 117.9(10) . . ?
C240 C241 H24C 121.1 . . ?
C242 C241 H24C 121.1 . . ?
N144 C242 C241 124.2(11) . . ?
N144 C242 H24D 117.9 . . ?
C241 C242 H24D 117.9 . . ?
N144 C243 C239 123.6(11) . . ?
N144 C243 H24E 118.2 . . ?
C239 C243 H24E 118.2 . . ?
N145 C244 C245 122.0(9) . . ?
N145 C244 H24F 119.0 . . ?
C245 C244 H24F 119.0 . . ?
C246 C245 C244 119.9(9) . . ?
C246 C245 H24G 120.1 . . ?
C244 C245 H24G 120.1 . . ?
C245 C246 C247 119.4(9) . . ?
C245 C246 H24H 120.3 . . ?
C247 C246 H24H 120.3 . . ?
C248 C247 C246 117.9(9) . . ?
C248 C247 H24I 121.0 . . ?
C246 C247 H24I 121.0 . . ?
N145 C248 C247 123.0(8) . . ?
N145 C248 C249 112.5(7) . . ?
C247 C248 C249 124.5(8) . . ?
N146 C249 C250 110.6(9) . . ?
N146 C249 C248 114.8(8) . . ?
C250 C249 C248 134.5(9) . . ?
C251 C250 C249 105.4(10) . . ?
C251 C250 H25B 127.3 . . ?
C249 C250 H25B 127.3 . . ?
N147 C251 C250 107.6(10) . . ?
N147 C251 C252 123.9(14) . . ?
C250 C251 C252 128.4(14) . . ?
C253 C252 C256 118.7(14) . . ?
C253 C252 C251 122.9(14) . . ?
C256 C252 C251 118.4(13) . . ?
C252 C253 C254 121.0(16) . . ?
C252 C253 H25C 119.5 . . ?
C254 C253 H25C 119.5 . . ?
C255 C254 C253 115.4(16) . . ?
C255 C254 H25D 122.3 . . ?
C253 C254 H25D 122.3 . . ?
N148 C255 C254 125.1(15) . . ?
N148 C255 H25E 117.4 . . ?
C254 C255 H25E 117.4 . . ?
N148 C256 C252 121.3(19) . . ?
N148 C256 H25F 119.3 . . ?
C252 C256 H25F 119.3 . . ?
Cl1 Fe5 Cl3 109.40(6) . . ?
Cl1 Fe5 Cl2 109.88(5) . . ?
Cl3 Fe5 Cl2 109.37(5) . . ?
Cl1 Fe5 Cl4 109.09(6) . . ?
Cl3 Fe5 Cl4 109.52(4) . . ?
Cl2 Fe5 Cl4 109.57(6) . . ?
Cl5A Fe6 Cl5A 94.5(4) . 2_755 ?
Cl5A Fe6 Cl6 104.31(13) . . ?
Cl5A Fe6 Cl6 122.6(3) 2_755 . ?
Cl5A Fe6 Cl6 122.6(3) . 2_755 ?
Cl5A Fe6 Cl6 104.31(13) 2_755 2_755 ?
Cl6 Fe6 Cl6 109.24(11) . 2_755 ?
Cl5A Fe6 Cl5B 106.7(3) . 2_755 ?
Cl5A Fe6 Cl5B 23.52(15) 2_755 2_755 ?
Cl6 Fe6 Cl5B 99.5(2) . 2_755 ?
Cl6 Fe6 Cl5B 111.78(12) 2_755 2_755 ?
Cl6 Fe6 Cl5B 111.78(12) . . ?
Cl6 Fe6 Cl5B 99.5(2) 2_755 . ?
Cl5B Fe6 Cl5B 124.8(3) 2_755 . ?
F2 B1 F4 109.3(6) . . ?
F2 B1 F3 108.8(5) . . ?
F4 B1 F3 110.0(7) . . ?
F2 B1 F1 110.0(8) . . ?
F4 B1 F1 108.8(5) . . ?
F3 B1 F1 110.0(6) . . ?
F6 B2 F5 111.1(10) . . ?
F6 B2 F7 110.7(11) . . ?
F5 B2 F7 107.6(10) . . ?
F6 B2 F8 111.0(10) . . ?
F5 B2 F8 112.1(10) . . ?
F7 B2 F8 104.1(9) . . ?
F57 B12 F58 110.0(8) . . ?
F57 B12 F55 111.2(9) . . ?
F58 B12 F55 111.0(9) . . ?
F57 B12 F56 104.4(9) . . ?
F58 B12 F56 111.0(9) . . ?
F55 B12 F56 109.1(8) . . ?
F10 B3 F9 113.8(7) . . ?
F10 B3 F11 113.2(9) . . ?
F9 B3 F11 109.5(7) . . ?
F10 B3 F12 102.4(8) . . ?
F9 B3 F12 112.5(9) . . ?
F11 B3 F12 104.9(8) . . ?
F13 B4 F13 113.2(14) 2_755 . ?
F13 B4 F14 108.8(4) 2_755 2_755 ?
F13 B4 F14 108.2(4) . 2_755 ?
F13 B4 F14 108.2(4) 2_755 . ?
F13 B4 F14 108.8(4) . . ?
F14 B4 F14 109.4(14) 2_755 . ?
F16 B5 F17 109.6(5) . . ?
F16 B5 F18 111.6(6) . . ?
F17 B5 F18 109.7(6) . . ?
F16 B5 F15 108.5(6) . . ?
F17 B5 F15 109.2(6) . . ?
F18 B5 F15 108.3(5) . . ?
F22 B6 F19 112.6(10) . . ?
F22 B6 F20 112.2(9) . . ?
F19 B6 F20 108.8(9) . . ?
F22 B6 F21 110.5(9) . . ?
F19 B6 F21 105.2(9) . . ?
F20 B6 F21 107.1(9) . . ?
F26 B7 F24 107.6(5) . . ?
F26 B7 F23 110.7(6) . . ?
F24 B7 F23 107.5(5) . . ?
F26 B7 F25 112.0(6) . . ?
F24 B7 F25 109.9(6) . . ?
F23 B7 F25 109.0(5) . . ?
F30 B8 F29 111.5(8) . . ?
F30 B8 F27 111.0(8) . . ?
F29 B8 F27 109.4(8) . . ?
F30 B8 F28 109.3(7) . . ?
F29 B8 F28 106.8(9) . . ?
F27 B8 F28 108.7(8) . . ?
O1S C1S C2S 123.8(11) . . ?
O1S C1S C3S 120.1(8) . . ?
C2S C1S C3S 115.7(9) . . ?
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 125.2(14) . . ?
O2S C4S C5S 112.2(13) . . ?
C6S C4S C5S 120.2(12) . . ?
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 C8S 121.4(14) . . ?
O3S C7S C9S 119.4(14) . . ?
C8S C7S C9S 119.1(11) . . ?
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 C11S 117.5(13) . . ?
O4S C10S C12S 126.4(11) . . ?
C11S C10S C12S 116.1(9) . . ?
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 C14S 122.6(8) . . ?
O5S C13S C15S 119.5(8) . . ?
C14S C13S C15S 117.4(9) . . ?
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 C18S 126.5(12) . . ?
O6S C16S C17S 119.6(14) . . ?
C18S C16S C17S 112.9(15) . . ?
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 C21S 126.2(19) . . ?
O7S C19S C20S 121.1(16) . . ?
C21S C19S C20S 112(2) . . ?
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 . . ?
O8S C22S C23S 118.7(10) . 2_756 ?
O8S C22S C23S 118.7(10) . . ?
C23S C22S C23S 123(2) 2_756 . ?
C22S C23S H23C 109.5 . . ?
C22S C23S H23D 109.5 . . ?
H23C C23S H23D 109.5 . . ?
C22S C23S H23E 109.5 . . ?
H23C C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
O9S C25S C26S 123.7(16) . . ?
O9S C25S C27S 119.4(14) . . ?
C26S C25S C27S 116.5(17) . . ?
C25S C26S H26B 109.5 . . ?
C25S C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
C25S C26S H26D 109.5 . . ?
H26B C26S H26D 109.5 . . ?
H26C C26S H26D 109.5 . . ?
C25S C27S H27B 109.5 . . ?
C25S C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
C25S C27S H27D 109.5 . . ?
H27B C27S H27D 109.5 . . ?
H27C C27S H27D 109.5 . . ?
O10S C28S C29S 120.1(14) . . ?
O10S C28S C30S 122.9(14) . . ?
C29S C28S C30S 116.7(15) . . ?
C28S C29S H29B 109.5 . . ?
C28S C29S H29C 109.5 . . ?
H29B C29S H29C 109.5 . . ?
C28S C29S H29D 109.5 . . ?
H29B C29S H29D 109.5 . . ?
H29C C29S H29D 109.5 . . ?
C28S C30S H30B 109.5 . . ?
C28S C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
C28S C30S H30D 109.5 . . ?
H30B C30S H30D 109.5 . . ?
H30C C30S H30D 109.5 . . ?
C32S C31S O11S 126.2(11) . . ?
C32S C31S C33S 113.8(15) . . ?
O11S C31S C33S 119.7(12) . . ?
C31S C32S H32A 109.5 . . ?
C31S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
C31S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
C31S C33S H33B 109.5 . . ?
C31S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C31S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 109.5 . . ?
O12S C34S C36S 119.0(14) . . ?
O12S C34S C35S 113.5(15) . . ?
C36S C34S C35S 127.2(17) . . ?
C34S C35S H35A 109.5 . . ?
C34S C35S H35B 109.5 . . ?
H35A C35S H35B 109.5 . . ?
C34S C35S H35C 109.5 . . ?
H35A C35S H35C 109.5 . . ?
H35B C35S H35C 109.5 . . ?
C34S C36S H36B 109.5 . . ?
C34S C36S H36C 109.5 . . ?
H36B C36S H36C 109.5 . . ?
C34S C36S H36D 109.5 . . ?
H36B C36S H36D 109.5 . . ?
H36C C36S H36D 109.5 . . ?
O13S C37S C38S 122.4(15) . . ?
O13S C37S C39S 118.0(16) . . ?
C38S C37S C39S 119.6(19) . . ?
C37S C38S H38B 109.5 . . ?
C37S C38S H38C 109.5 . . ?
H38B C38S H38C 109.5 . . ?
C37S C38S H38D 109.5 . . ?
H38B C38S H38D 109.5 . . ?
H38C C38S H38D 109.5 . . ?
C37S C39S H39B 109.5 . . ?
C37S C39S H39C 109.5 . . ?
H39B C39S H39C 109.5 . . ?
C37S C39S H39D 109.5 . . ?
H39B C39S H39D 109.5 . . ?
H39C C39S H39D 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 N2 1.949(3) . ?
Fe1 N6 1.955(3) . ?
Fe1 N10 1.958(3) . ?
Fe1 N1 1.991(3) . ?
Fe1 N5 1.995(3) . ?
Fe1 N9 2.000(3) . ?
N1 C1 1.351(5) . ?
N1 C5 1.357(5) . ?
N2 C6 1.343(5) . ?
N2 N3 1.345(4) . ?
N3 C8 1.356(5) . ?
N3 H3B 0.8800 . ?
N4 C13 1.331(5) . ?
N4 C12 1.339(6) . ?
N5 C14 1.338(6) . ?
N5 C18 1.354(6) . ?
N6 N7 1.338(5) . ?
N6 C19 1.346(5) . ?
N7 C21 1.358(5) . ?
N7 H7B 0.8800 . ?
N8 C26 1.329(6) . ?
N8 C25 1.348(7) . ?
N9 C27 1.345(6) . ?
N9 C31 1.365(5) . ?
N10 N11 1.341(5) . ?
N10 C32 1.347(5) . ?
N11 C34 1.362(5) . ?
N11 H11B 0.8800 . ?
N12 C39 1.350(6) . ?
N12 C38 1.386(10) . ?
C1 C2 1.378(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.459(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.468(5) . ?
C9 C10 1.393(6) . ?
C9 C13 1.399(5) . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.372(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.447(6) . ?
C19 C20 1.397(6) . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.468(6) . ?
C22 C26 1.391(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.449(6) . ?
C32 C33 1.394(6) . ?
C33 C34 1.378(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.465(6) . ?
C35 C36 1.385(8) . ?
C35 C39 1.393(9) . ?
C36 C37 1.383(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.342(13) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
Fe2 N22 1.964(5) . ?
Fe2 N14 1.966(4) . ?
Fe2 N18 1.971(4) . ?
Fe2 N13 1.989(4) . ?
Fe2 N17 1.998(6) . ?
Fe2 N21 2.010(4) . ?
N13 C40 1.348(6) . ?
N13 C44 1.364(6) . ?
N14 C45 1.329(6) . ?
N14 N15 1.349(5) . ?
N15 C47 1.357(6) . ?
N15 H15B 0.8800 . ?
N16 C52 1.342(5) . ?
N16 C51 1.347(6) . ?
N17 C53 1.343(9) . ?
N17 C57 1.365(7) . ?
N18 N19 1.335(8) . ?
N18 C58 1.352(8) . ?
N19 C60 1.373(6) . ?
N19 H19A 0.8800 . ?
N20 C65 1.347(9) . ?
N20 C64 1.354(7) . ?
N21 C66 1.342(7) . ?
N21 C70 1.350(9) . ?
N22 N23 1.345(6) . ?
N22 C71 1.353(6) . ?
N23 C73 1.354(7) . ?
N23 H23B 0.8800 . ?
N24 C78 1.332(8) . ?
N24 C77 1.335(7) . ?
C40 C41 1.377(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.386(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.456(6) . ?
C45 C46 1.399(6) . ?
C46 C47 1.379(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.466(5) . ?
C48 C49 1.391(7) . ?
C48 C52 1.408(7) . ?
C49 C50 1.387(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.372(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.401(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.353(12) . ?
C55 H55A 0.9500 . ?
C56 C57 1.392(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.446(11) . ?
C58 C59 1.387(9) . ?
C59 C60 1.375(11) . ?
C59 H59A 0.9500 . ?
C60 C61 1.475(11) . ?
C61 C65 1.387(11) . ?
C61 C62 1.410(7) . ?
C62 C63 1.391(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.354(12) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.402(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.376(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.381(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.403(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.447(8) . ?
C71 C72 1.398(9) . ?
C72 C73 1.393(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.457(8) . ?
C74 C75 1.384(7) . ?
C74 C78 1.397(7) . ?
C75 C76 1.379(10) . ?
C75 H75A 0.9500 . ?
C76 C77 1.381(8) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
Fe3 N34 1.955(8) . ?
Fe3 N30 1.963(10) . ?
Fe3 N26 1.966(8) . ?
Fe3 N25 1.999(9) . ?
Fe3 N29 2.011(11) . ?
Fe3 N33 2.017(7) . ?
N25 C83 1.344(13) . ?
N25 C79 1.359(14) . ?
N26 C84 1.345(12) . ?
N26 N27 1.350(15) . ?
N27 C86 1.351(14) . ?
N27 H27E 0.8800 . ?
N28 C90 1.33(2) . ?
N28 C91 1.37(4) . ?
N29 C96 1.339(15) . ?
N29 C92 1.355(15) . ?
N30 N31 1.314(14) . ?
N30 C97 1.355(13) . ?
N31 C99 1.363(14) . ?
N31 H31A 0.8800 . ?
N32 C104 1.338(14) . ?
N32 C103 1.350(14) . ?
N33 C105 1.350(11) . ?
N33 C109 1.352(12) . ?
N34 C110 1.326(13) . ?
N34 N35 1.353(11) . ?
N35 C112 1.366(13) . ?
N35 H35D 0.8800 . ?
N36 C117 1.334(15) . ?
N36 C116 1.338(14) . ?
C79 C80 1.368(18) . ?
C79 H79A 0.9500 . ?
C80 C81 1.401(19) . ?
C80 H80A 0.9500 . ?
C81 C82 1.365(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.378(15) . ?
C82 H82A 0.9500 . ?
C83 C84 1.466(14) . ?
C84 C85 1.400(14) . ?
C85 C86 1.384(15) . ?
C85 H85A 0.9500 . ?
C86 C87 1.470(19) . ?
C87 C91 1.368(16) . ?
C87 C88 1.420(14) . ?
C88 C89 1.37(2) . ?
C88 H88A 0.9500 . ?
C89 C90 1.33(3) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.405(17) . ?
C92 H92A 0.9500 . ?
C93 C94 1.386(19) . ?
C93 H93A 0.9500 . ?
C94 C95 1.381(17) . ?
C94 H94A 0.9500 . ?
C95 C96 1.394(17) . ?
C95 H95A 0.9500 . ?
C96 C97 1.438(16) . ?
C97 C98 1.388(16) . ?
C98 C99 1.372(15) . ?
C98 H98A 0.9500 . ?
C99 C100 1.484(15) . ?
C100 C104 1.381(16) . ?
C100 C101 1.386(14) . ?
C101 C102 1.360(18) . ?
C101 H10B 0.9500 . ?
C102 C103 1.408(19) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 H10E 0.9500 . ?
C105 C106 1.378(13) . ?
C105 H10F 0.9500 . ?
C106 C107 1.382(16) . ?
C106 H10G 0.9500 . ?
C107 C108 1.378(14) . ?
C107 H10H 0.9500 . ?
C108 C109 1.374(12) . ?
C108 H10I 0.9500 . ?
C109 C110 1.465(13) . ?
C110 C111 1.380(16) . ?
C111 C112 1.385(16) . ?
C111 H11F 0.9500 . ?
C112 C113 1.460(14) . ?
C113 C117 1.381(15) . ?
C113 C114 1.405(14) . ?
C114 C115 1.366(15) . ?
C114 H11G 0.9500 . ?
C115 C116 1.380(16) . ?
C115 H11H 0.9500 . ?
C116 H11I 0.9500 . ?
C117 H11J 0.9500 . ?
Fe13 N130 1.947(13) . ?
Fe13 N126 1.961(11) . ?
Fe13 N134 1.972(9) . ?
Fe13 N125 1.991(10) . ?
Fe13 N133 2.006(9) . ?
Fe13 N129 2.013(10) . ?
N125 C179 1.335(13) . ?
N125 C183 1.392(19) . ?
N126 N127 1.346(15) . ?
N126 C184 1.355(16) . ?
N127 C186 1.347(17) . ?
N127 H12E 0.8800 . ?
N128 C191 1.32(4) . ?
N128 C190 1.36(3) . ?
N129 C196 1.326(16) . ?
N129 C192 1.347(17) . ?
N130 C197 1.316(15) . ?
N130 N131 1.360(14) . ?
N131 C199 1.370(15) . ?
N131 H13B 0.8800 . ?
N132 C203 1.347(14) . ?
N132 C204 1.355(16) . ?
N133 C205 1.350(12) . ?
N133 C209 1.364(15) . ?
N134 C210 1.344(15) . ?
N134 N135 1.360(13) . ?
N135 C212 1.384(14) . ?
N135 H13K 0.8800 . ?
N136 C217 1.334(17) . ?
N136 C216 1.346(17) . ?
C179 C180 1.408(19) . ?
C179 H17E 0.9500 . ?
C180 C181 1.35(2) . ?
C180 H18D 0.9500 . ?
C181 C182 1.39(2) . ?
C181 H18E 0.9500 . ?
C182 C183 1.398(18) . ?
C182 H18F 0.9500 . ?
C183 C184 1.449(16) . ?
C184 C185 1.400(19) . ?
C185 C186 1.364(17) . ?
C185 H18G 0.9500 . ?
C186 C187 1.49(3) . ?
C187 C191 1.374(18) . ?
C187 C188 1.388(16) . ?
C188 C189 1.37(3) . ?
C188 H18H 0.9500 . ?
C189 C190 1.42(3) . ?
C189 H18I 0.9500 . ?
C190 H19B 0.9500 . ?
C191 H19C 0.9500 . ?
C192 C193 1.427(19) . ?
C192 H19D 0.9500 . ?
C193 C194 1.385(19) . ?
C193 H19E 0.9500 . ?
C194 C195 1.393(17) . ?
C194 H19F 0.9500 . ?
C195 C196 1.395(16) . ?
C195 H19G 0.9500 . ?
C196 C197 1.461(17) . ?
C197 C198 1.402(16) . ?
C198 C199 1.394(16) . ?
C198 H19H 0.9500 . ?
C199 C200 1.466(16) . ?
C200 C201 1.376(18) . ?
C200 C204 1.390(15) . ?
C201 C202 1.365(19) . ?
C201 H20E 0.9500 . ?
C202 C203 1.401(16) . ?
C202 H20F 0.9500 . ?
C203 H20G 0.9500 . ?
C204 H20H 0.9500 . ?
C205 C206 1.365(16) . ?
C205 H20I 0.9500 . ?
C206 C207 1.372(19) . ?
C206 H20J 0.9500 . ?
C207 C208 1.433(17) . ?
C207 H20K 0.9500 . ?
C208 C209 1.388(17) . ?
C208 H20L 0.9500 . ?
C209 C210 1.446(16) . ?
C210 C211 1.402(18) . ?
C211 C212 1.37(2) . ?
C211 H21D 0.9500 . ?
C212 C213 1.454(17) . ?
C213 C217 1.387(18) . ?
C213 C214 1.398(16) . ?
C214 C215 1.383(18) . ?
C214 H21E 0.9500 . ?
C215 C216 1.354(19) . ?
C215 H21F 0.9500 . ?
C216 H21G 0.9500 . ?
C217 H21H 0.9500 . ?
Fe4 N42 1.954(8) . ?
Fe4 N38 1.959(8) . ?
Fe4 N46 1.979(8) . ?
Fe4 N41 1.992(7) . ?
Fe4 N45 1.995(7) . ?
Fe4 N37 2.022(8) . ?
N37 C122 1.334(12) . ?
N37 C118 1.360(11) . ?
N38 C123 1.346(12) . ?
N38 N39 1.347(11) . ?
N39 C125 1.352(13) . ?
N39 H39E 0.8800 . ?
N40 C130 1.326(16) . ?
N40 C129 1.345(16) . ?
N41 C131 1.342(11) . ?
N41 C135 1.377(13) . ?
N42 C136 1.347(11) . ?
N42 N43 1.368(11) . ?
N43 C138 1.379(13) . ?
N43 H43B 0.8800 . ?
N44 C142 1.312(15) . ?
N44 C143 1.358(12) . ?
N45 C144 1.328(11) . ?
N45 C148 1.363(11) . ?
N46 C149 1.324(12) . ?
N46 N47 1.330(12) . ?
N47 C151 1.369(16) . ?
N47 H47A 0.8800 . ?
N48 C155 1.34(2) . ?
N48 C156 1.338(16) . ?
C118 C119 1.364(13) . ?
C118 H11K 0.9500 . ?
C119 C120 1.365(13) . ?
C119 H11L 0.9500 . ?
C120 C121 1.385(12) . ?
C120 H12F 0.9500 . ?
C121 C122 1.383(12) . ?
C121 H12G 0.9500 . ?
C122 C123 1.458(11) . ?
C123 C124 1.374(13) . ?
C124 C125 1.387(12) . ?
C124 H12H 0.9500 . ?
C125 C126 1.468(14) . ?
C126 C130 1.389(16) . ?
C126 C127 1.405(15) . ?
C127 C128 1.368(17) . ?
C127 H12I 0.9500 . ?
C128 C129 1.384(19) . ?
C128 H12J 0.9500 . ?
C129 H12K 0.9500 . ?
C130 H13C 0.9500 . ?
C131 C132 1.389(13) . ?
C131 H13E 0.9500 . ?
C132 C133 1.407(17) . ?
C132 H13F 0.9500 . ?
C133 C134 1.376(15) . ?
C133 H13G 0.9500 . ?
C134 C135 1.378(13) . ?
C134 H13H 0.9500 . ?
C135 C136 1.460(13) . ?
C136 C137 1.417(14) . ?
C137 C138 1.391(13) . ?
C137 H13I 0.9500 . ?
C138 C139 1.432(14) . ?
C139 C140 1.379(16) . ?
C139 C143 1.401(13) . ?
C140 C141 1.393(15) . ?
C140 H14E 0.9500 . ?
C141 C142 1.404(17) . ?
C141 H14F 0.9500 . ?
C142 H14G 0.9500 . ?
C143 H14H 0.9500 . ?
C144 C145 1.388(14) . ?
C144 H14I 0.9500 . ?
C145 C146 1.361(15) . ?
C145 H14J 0.9500 . ?
C146 C147 1.382(13) . ?
C146 H14K 0.9500 . ?
C147 C148 1.394(11) . ?
C147 H14L 0.9500 . ?
C148 C149 1.455(12) . ?
C149 C150 1.399(13) . ?
C150 C151 1.375(16) . ?
C150 H15F 0.9500 . ?
C151 C152 1.466(14) . ?
C152 C153 1.400(18) . ?
C152 C156 1.42(2) . ?
C153 C154 1.376(18) . ?
C153 H15G 0.9500 . ?
C154 C155 1.38(2) . ?
C154 H15H 0.9500 . ?
C155 H15I 0.9500 . ?
C156 H15J 0.9500 . ?
Fe14 N142 1.939(9) . ?
Fe14 N146 1.955(9) . ?
Fe14 N138 1.959(8) . ?
Fe14 N137 1.974(8) . ?
Fe14 N145 1.994(7) . ?
Fe14 N141 2.002(8) . ?
N137 C222 1.354(16) . ?
N137 C218 1.382(12) . ?
N138 C223 1.349(13) . ?
N138 N139 1.362(11) . ?
N139 C225 1.357(14) . ?
N139 H13J 0.8800 . ?
N140 C229 1.334(18) . ?
N140 C230 1.336(17) . ?
N141 C231 1.318(12) . ?
N141 C235 1.373(13) . ?
N142 C236 1.329(12) . ?
N142 N143 1.360(11) . ?
N143 C238 1.357(13) . ?
N143 H14N 0.8800 . ?
N144 C242 1.326(14) . ?
N144 C243 1.337(14) . ?
N145 C244 1.342(11) . ?
N145 C248 1.350(11) . ?
N146 C249 1.349(12) . ?
N146 N147 1.356(12) . ?
N147 C251 1.344(19) . ?
N147 H14P 0.8800 . ?
N148 C255 1.34(3) . ?
N148 C256 1.341(16) . ?
C218 C219 1.384(16) . ?
C218 H21I 0.9500 . ?
C219 C220 1.35(2) . ?
C219 H21J 0.9500 . ?
C220 C221 1.39(2) . ?
C220 H22A 0.9500 . ?
C221 C222 1.371(16) . ?
C221 H22B 0.9500 . ?
C222 C223 1.461(16) . ?
C223 C224 1.378(16) . ?
C224 C225 1.399(15) . ?
C224 H22C 0.9500 . ?
C225 C226 1.478(16) . ?
C226 C227 1.394(17) . ?
C226 C230 1.399(17) . ?
C227 C228 1.347(19) . ?
C227 H22D 0.9500 . ?
C228 C229 1.41(2) . ?
C228 H22E 0.9500 . ?
C229 H22F 0.9500 . ?
C230 H23F 0.9500 . ?
C231 C232 1.416(15) . ?
C231 H23G 0.9500 . ?
C232 C233 1.369(16) . ?
C232 H23H 0.9500 . ?
C233 C234 1.373(13) . ?
C233 H23I 0.9500 . ?
C234 C235 1.383(13) . ?
C234 H23J 0.9500 . ?
C235 C236 1.461(15) . ?
C236 C237 1.402(15) . ?
C237 C238 1.387(13) . ?
C237 H23K 0.9500 . ?
C238 C239 1.443(15) . ?
C239 C243 1.398(15) . ?
C239 C240 1.414(15) . ?
C240 C241 1.377(16) . ?
C240 H24B 0.9500 . ?
C241 C242 1.382(15) . ?
C241 H24C 0.9500 . ?
C242 H24D 0.9500 . ?
C243 H24E 0.9500 . ?
C244 C245 1.379(14) . ?
C244 H24F 0.9500 . ?
C245 C246 1.359(15) . ?
C245 H24G 0.9500 . ?
C246 C247 1.387(13) . ?
C246 H24H 0.9500 . ?
C247 C248 1.381(12) . ?
C247 H24I 0.9500 . ?
C248 C249 1.457(13) . ?
C249 C250 1.388(14) . ?
C250 C251 1.372(18) . ?
C250 H25B 0.9500 . ?
C251 C252 1.481(15) . ?
C252 C253 1.362(19) . ?
C252 C256 1.42(3) . ?
C253 C254 1.393(18) . ?
C253 H25C 0.9500 . ?
C254 C255 1.39(3) . ?
C254 H25D 0.9500 . ?
C255 H25E 0.9500 . ?
C256 H25F 0.9500 . ?
Fe5 Cl1 2.2001(15) . ?
Fe5 Cl3 2.2011(11) . ?
Fe5 Cl2 2.2025(15) . ?
Fe5 Cl4 2.2055(12) . ?
Fe6 Cl5A 2.137(4) . ?
Fe6 Cl5A 2.137(4) 2_755 ?
Fe6 Cl6 2.173(2) . ?
Fe6 Cl6 2.173(2) 2_755 ?
Fe6 Cl5B 2.327(5) 2_755 ?
Fe6 Cl5B 2.328(5) . ?
F1 B1 1.381(8) . ?
F2 B1 1.373(9) . ?
F3 B1 1.378(8) . ?
F4 B1 1.377(8) . ?
F5 B2 1.362(12) . ?
F6 B2 1.348(12) . ?
F7 B2 1.370(13) . ?
F8 B2 1.373(12) . ?
F55 B12 1.375(11) . ?
F56 B12 1.388(11) . ?
F57 B12 1.365(11) . ?
F58 B12 1.369(10) . ?
F9 B3 1.337(9) . ?
F10 B3 1.326(9) . ?
F11 B3 1.346(9) . ?
F12 B3 1.432(11) . ?
F13 B4 1.366(11) . ?
F14 B4 1.390(12) . ?
F15 B5 1.397(8) . ?
F16 B5 1.379(6) . ?
F17 B5 1.384(7) . ?
F18 B5 1.386(9) . ?
F19 B6 1.326(12) . ?
F20 B6 1.367(9) . ?
F21 B6 1.385(11) . ?
F22 B6 1.293(11) . ?
F23 B7 1.375(7) . ?
F24 B7 1.375(8) . ?
F25 B7 1.387(7) . ?
F26 B7 1.367(8) . ?
F27 B8 1.385(9) . ?
F28 B8 1.390(10) . ?
F29 B8 1.380(10) . ?
F30 B8 1.376(13) . ?
O1S C1S 1.161(9) . ?
C1S C2S 1.388(14) . ?
C1S C3S 1.665(13) . ?
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 1.148(10) . ?
C4S C6S 1.421(18) . ?
C4S C5S 1.59(2) . ?
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 1.166(12) . ?
C7S C8S 1.492(16) . ?
C7S C9S 1.499(19) . ?
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 1.229(12) . ?
C10S C11S 1.475(15) . ?
C10S C12S 1.49(2) . ?
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 1.252(9) . ?
C13S C14S 1.466(11) . ?
C13S C15S 1.500(10) . ?
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 1.241(14) . ?
C16S C18S 1.443(15) . ?
C16S C17S 1.473(14) . ?
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 1.251(17) . ?
C19S C21S 1.412(17) . ?
C19S C20S 1.483(18) . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C20S H20D 0.9800 . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
O8S C22S 1.224(15) . ?
C22S C23S 1.58(2) 2_756 ?
C22S C23S 1.58(2) . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
O9S C25S 1.223(13) . ?
C25S C26S 1.487(16) . ?
C25S C27S 1.534(16) . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
C26S H26D 0.9800 . ?
C27S H27B 0.9800 . ?
C27S H27C 0.9800 . ?
C27S H27D 0.9800 . ?
O10S C28S 1.361(15) . ?
C28S C29S 1.434(16) . ?
C28S C30S 1.441(16) . ?
C29S H29B 0.9800 . ?
C29S H29C 0.9800 . ?
C29S H29D 0.9800 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
C30S H30D 0.9800 . ?
O11S C31S 1.40(2) . ?
C31S C32S 1.356(15) . ?
C31S C33S 1.440(13) . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 0.9800 . ?
O12S C34S 1.167(14) . ?
C34S C36S 1.509(16) . ?
C34S C35S 1.520(15) . ?
C35S H35A 0.9800 . ?
C35S H35B 0.9800 . ?
C35S H35C 0.9800 . ?
C36S H36B 0.9800 . ?
C36S H36C 0.9800 . ?
C36S H36D 0.9800 . ?
O13S C37S 1.251(15) . ?
C37S C38S 1.395(17) . ?
C37S C39S 1.442(17) . ?
C38S H38B 0.9800 . ?
C38S H38C 0.9800 . ?
C38S H38D 0.9800 . ?
C39S H39B 0.9800 . ?
C39S H39C 0.9800 . ?
C39S H39D 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 H3B N28^a 0.88 2.07 2.85(3) 146.1 . yes
N7 H7B N16 0.88 2.04 2.816(5) 147.4 . yes
N11 H11B N48^a 0.88 2.00 2.749(19) 141.9 . yes
N15 H15B N44^a 0.88 2.08 2.884(12) 150.6 . yes
N19 H19A N32^a 0.88 2.29 3.083(15) 150.0 . yes
N23 H23B N4 0.88 2.00 2.776(5) 147.0 . yes
N27^a H27E^a N24 0.88 2.11 2.908(12) 149.6 . yes
N31^a H31A^a N40^a 0.88 2.05 2.792(16) 141.2 . yes
N35^a H35D^a N12 0.88 1.82 2.606(10) 147.0 . yes
N39^a H39E^a N20 0.88 2.29 3.075(11) 149.3 . yes
N43^a H43B^a N8 0.88 2.05 2.800(8) 143.0 . yes
N47^a H47A^a N36^a 0.88 1.97 2.722(14) 143.2 . 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 -0.5(4) . . . . ?
Fe1 N2 N3 C8 169.5(3) . . . . ?
C19 N6 N7 C21 0.0(4) . . . . ?
Fe1 N6 N7 C21 171.6(3) . . . . ?
C32 N10 N11 C34 -1.0(4) . . . . ?
Fe1 N10 N11 C34 167.3(3) . . . . ?
C5 N1 C1 C2 1.0(7) . . . . ?
Fe1 N1 C1 C2 -179.5(4) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C1 N1 C5 C4 -1.3(6) . . . . ?
Fe1 N1 C5 C4 179.1(4) . . . . ?
C1 N1 C5 C6 -179.9(4) . . . . ?
Fe1 N1 C5 C6 0.5(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
N3 N2 C6 C7 0.0(4) . . . . ?
Fe1 N2 C6 C7 -172.4(2) . . . . ?
N3 N2 C6 C5 179.0(3) . . . . ?
Fe1 N2 C6 C5 6.6(4) . . . . ?
N1 C5 C6 N2 -4.5(5) . . . . ?
C4 C5 C6 N2 176.9(4) . . . . ?
N1 C5 C6 C7 174.2(4) . . . . ?
C4 C5 C6 C7 -4.4(7) . . . . ?
N2 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
N2 N3 C8 C7 0.8(4) . . . . ?
N2 N3 C8 C9 180.0(3) . . . . ?
C6 C7 C8 N3 -0.8(4) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
N3 C8 C9 C10 138.1(4) . . . . ?
C7 C8 C9 C10 -42.9(6) . . . . ?
N3 C8 C9 C13 -44.0(5) . . . . ?
C7 C8 C9 C13 135.0(4) . . . . ?
C13 C9 C10 C11 1.8(6) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C13 N4 C12 C11 1.4(7) . . . . ?
C10 C11 C12 N4 0.5(7) . . . . ?
C12 N4 C13 C9 -1.7(6) . . . . ?
C10 C9 C13 N4 0.2(6) . . . . ?
C8 C9 C13 N4 -177.8(4) . . . . ?
C18 N5 C14 C15 -2.3(8) . . . . ?
Fe1 N5 C14 C15 172.6(5) . . . . ?
N5 C14 C15 C16 3.7(10) . . . . ?
C14 C15 C16 C17 -1.4(12) . . . . ?
C15 C16 C17 C18 -1.9(11) . . . . ?
C14 N5 C18 C17 -1.2(7) . . . . ?
Fe1 N5 C18 C17 -176.7(4) . . . . ?
C14 N5 C18 C19 176.2(4) . . . . ?
Fe1 N5 C18 C19 0.7(5) . . . . ?
C16 C17 C18 N5 3.3(9) . . . . ?
C16 C17 C18 C19 -173.8(6) . . . . ?
N7 N6 C19 C20 -0.2(5) . . . . ?
Fe1 N6 C19 C20 -173.9(3) . . . . ?
N7 N6 C19 C18 -177.8(4) . . . . ?
Fe1 N6 C19 C18 8.5(5) . . . . ?
N5 C18 C19 N6 -5.9(6) . . . . ?
C17 C18 C19 N6 171.4(5) . . . . ?
N5 C18 C19 C20 177.3(5) . . . . ?
C17 C18 C19 C20 -5.4(9) . . . . ?
N6 C19 C20 C21 0.3(5) . . . . ?
C18 C19 C20 C21 177.2(5) . . . . ?
N6 N7 C21 C20 0.2(5) . . . . ?
N6 N7 C21 C22 179.4(4) . . . . ?
C19 C20 C21 N7 -0.3(5) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
N7 C21 C22 C26 -43.5(7) . . . . ?
C20 C21 C22 C26 135.4(6) . . . . ?
N7 C21 C22 C23 140.0(5) . . . . ?
C20 C21 C22 C23 -41.0(9) . . . . ?
C26 C22 C23 C24 1.4(10) . . . . ?
C21 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C25 -1.8(12) . . . . ?
C26 N8 C25 C24 1.2(12) . . . . ?
C23 C24 C25 N8 0.5(13) . . . . ?
C25 N8 C26 C22 -1.6(10) . . . . ?
C23 C22 C26 N8 0.4(10) . . . . ?
C21 C22 C26 N8 -176.2(6) . . . . ?
C31 N9 C27 C28 -1.7(6) . . . . ?
Fe1 N9 C27 C28 173.1(4) . . . . ?
N9 C27 C28 C29 2.4(7) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C27 N9 C31 C30 -0.4(6) . . . . ?
Fe1 N9 C31 C30 -175.7(3) . . . . ?
C27 N9 C31 C32 176.1(4) . . . . ?
Fe1 N9 C31 C32 0.7(4) . . . . ?
C29 C30 C31 N9 1.6(7) . . . . ?
C29 C30 C31 C32 -174.5(4) . . . . ?
N11 N10 C32 C33 1.1(4) . . . . ?
Fe1 N10 C32 C33 -170.1(3) . . . . ?
N11 N10 C32 C31 -177.6(3) . . . . ?
Fe1 N10 C32 C31 11.2(4) . . . . ?
N9 C31 C32 N10 -7.7(5) . . . . ?
C30 C31 C32 N10 168.7(4) . . . . ?
N9 C31 C32 C33 174.0(4) . . . . ?
C30 C31 C32 C33 -9.5(8) . . . . ?
N10 C32 C33 C34 -0.8(5) . . . . ?
C31 C32 C33 C34 177.5(4) . . . . ?
N10 N11 C34 C33 0.5(4) . . . . ?
N10 N11 C34 C35 177.1(4) . . . . ?
C32 C33 C34 N11 0.2(5) . . . . ?
C32 C33 C34 C35 -175.9(4) . . . . ?
N11 C34 C35 C36 143.1(5) . . . . ?
C33 C34 C35 C36 -41.3(7) . . . . ?
N11 C34 C35 C39 -41.3(6) . . . . ?
C33 C34 C35 C39 134.3(5) . . . . ?
C39 C35 C36 C37 1.2(7) . . . . ?
C34 C35 C36 C37 176.9(5) . . . . ?
C35 C36 C37 C38 -1.4(9) . . . . ?
C36 C37 C38 N12 0.7(11) . . . . ?
C39 N12 C38 C37 0.2(9) . . . . ?
C38 N12 C39 C35 -0.3(7) . . . . ?
C36 C35 C39 N12 -0.3(7) . . . . ?
C34 C35 C39 N12 -176.0(4) . . . . ?
C45 N14 N15 C47 -1.0(5) . . . . ?
Fe2 N14 N15 C47 170.2(4) . . . . ?
C58 N18 N19 C60 -0.7(5) . . . . ?
Fe2 N18 N19 C60 171.5(3) . . . . ?
C71 N22 N23 C73 -1.1(5) . . . . ?
Fe2 N22 N23 C73 171.6(4) . . . . ?
C44 N13 C40 C41 0.5(9) . . . . ?
Fe2 N13 C40 C41 -175.4(5) . . . . ?
N13 C40 C41 C42 -1.1(11) . . . . ?
C40 C41 C42 C43 0.9(11) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C40 N13 C44 C43 0.2(8) . . . . ?
Fe2 N13 C44 C43 176.6(4) . . . . ?
C40 N13 C44 C45 -178.0(5) . . . . ?
Fe2 N13 C44 C45 -1.6(5) . . . . ?
C42 C43 C44 N13 -0.3(9) . . . . ?
C42 C43 C44 C45 177.7(6) . . . . ?
N15 N14 C45 C46 1.1(5) . . . . ?
Fe2 N14 C45 C46 -172.3(3) . . . . ?
N15 N14 C45 C44 -179.8(4) . . . . ?
Fe2 N14 C45 C44 6.8(5) . . . . ?
N13 C44 C45 N14 -3.3(6) . . . . ?
C43 C44 C45 N14 178.5(5) . . . . ?
N13 C44 C45 C46 175.5(5) . . . . ?
C43 C44 C45 C46 -2.7(9) . . . . ?
N14 C45 C46 C47 -0.8(5) . . . . ?
C44 C45 C46 C47 -179.7(5) . . . . ?
N14 N15 C47 C46 0.5(5) . . . . ?
N14 N15 C47 C48 179.4(4) . . . . ?
C45 C46 C47 N15 0.1(5) . . . . ?
C45 C46 C47 C48 -178.6(4) . . . . ?
N15 C47 C48 C49 141.5(5) . . . . ?
C46 C47 C48 C49 -39.9(7) . . . . ?
N15 C47 C48 C52 -42.1(6) . . . . ?
C46 C47 C48 C52 136.4(5) . . . . ?
C52 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C50 177.6(4) . . . . ?
C48 C49 C50 C51 -1.5(7) . . . . ?
C52 N16 C51 C50 0.8(6) . . . . ?
C49 C50 C51 N16 0.5(7) . . . . ?
C51 N16 C52 C48 -1.1(6) . . . . ?
C49 C48 C52 N16 0.2(6) . . . . ?
C47 C48 C52 N16 -176.2(4) . . . . ?
C57 N17 C53 C54 -0.9(7) . . . . ?
Fe2 N17 C53 C54 177.5(4) . . . . ?
N17 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 0.9(9) . . . . ?
C54 C55 C56 C57 -2.1(10) . . . . ?
C53 N17 C57 C56 -0.3(7) . . . . ?
Fe2 N17 C57 C56 -178.9(4) . . . . ?
C53 N17 C57 C58 178.4(4) . . . . ?
Fe2 N17 C57 C58 -0.3(5) . . . . ?
C55 C56 C57 N17 1.8(9) . . . . ?
C55 C56 C57 C58 -176.7(6) . . . . ?
N19 N18 C58 C59 0.6(5) . . . . ?
Fe2 N18 C58 C59 -173.6(3) . . . . ?
N19 N18 C58 C57 -178.3(4) . . . . ?
Fe2 N18 C58 C57 7.5(5) . . . . ?
N17 C57 C58 N18 -4.7(6) . . . . ?
C56 C57 C58 N18 174.0(5) . . . . ?
N17 C57 C58 C59 176.7(5) . . . . ?
C56 C57 C58 C59 -4.7(9) . . . . ?
N18 C58 C59 C60 -0.3(6) . . . . ?
C57 C58 C59 C60 178.4(5) . . . . ?
N18 N19 C60 C59 0.5(5) . . . . ?
N18 N19 C60 C61 178.4(4) . . . . ?
C58 C59 C60 N19 -0.1(6) . . . . ?
C58 C59 C60 C61 -177.7(5) . . . . ?
N19 C60 C61 C65 -41.7(8) . . . . ?
C59 C60 C61 C65 135.7(7) . . . . ?
N19 C60 C61 C62 142.5(5) . . . . ?
C59 C60 C61 C62 -40.1(8) . . . . ?
C65 C61 C62 C63 1.7(9) . . . . ?
C60 C61 C62 C63 177.7(6) . . . . ?
C61 C62 C63 C64 -2.4(10) . . . . ?
C65 N20 C64 C63 1.5(10) . . . . ?
C62 C63 C64 N20 0.8(11) . . . . ?
C64 N20 C65 C61 -2.2(9) . . . . ?
C62 C61 C65 N20 0.6(9) . . . . ?
C60 C61 C65 N20 -175.3(6) . . . . ?
C70 N21 C66 C67 -0.4(8) . . . . ?
Fe2 N21 C66 C67 179.2(4) . . . . ?
N21 C66 C67 C68 0.0(9) . . . . ?
C66 C67 C68 C69 -0.3(10) . . . . ?
C67 C68 C69 C70 0.9(9) . . . . ?
C66 N21 C70 C69 1.1(8) . . . . ?
Fe2 N21 C70 C69 -178.6(4) . . . . ?
C66 N21 C70 C71 -177.6(5) . . . . ?
Fe2 N21 C70 C71 2.7(6) . . . . ?
C68 C69 C70 N21 -1.4(9) . . . . ?
C68 C69 C70 C71 177.2(6) . . . . ?
N23 N22 C71 C72 0.6(6) . . . . ?
Fe2 N22 C71 C72 -174.1(4) . . . . ?
N23 N22 C71 C70 179.5(4) . . . . ?
Fe2 N22 C71 C70 4.9(6) . . . . ?
N21 C70 C71 N22 -4.9(7) . . . . ?
C69 C70 C71 N22 176.4(5) . . . . ?
N21 C70 C71 C72 173.7(6) . . . . ?
C69 C70 C71 C72 -5.0(10) . . . . ?
N22 C71 C72 C73 0.1(6) . . . . ?
C70 C71 C72 C73 -178.6(6) . . . . ?
N22 N23 C73 C72 1.2(5) . . . . ?
N22 N23 C73 C74 -179.7(4) . . . . ?
C71 C72 C73 N23 -0.7(6) . . . . ?
C71 C72 C73 C74 -179.7(5) . . . . ?
N23 C73 C74 C75 137.0(6) . . . . ?
C72 C73 C74 C75 -44.2(9) . . . . ?
N23 C73 C74 C78 -46.6(7) . . . . ?
C72 C73 C74 C78 132.3(6) . . . . ?
C78 C74 C75 C76 1.2(9) . . . . ?
C73 C74 C75 C76 177.8(6) . . . . ?
C74 C75 C76 C77 -0.2(11) . . . . ?
C78 N24 C77 C76 2.3(9) . . . . ?
C75 C76 C77 N24 -1.6(11) . . . . ?
C77 N24 C78 C74 -1.2(7) . . . . ?
C75 C74 C78 N24 -0.5(8) . . . . ?
C73 C74 C78 N24 -177.0(5) . . . . ?
C84 N26 N27 C86 0.5(12) . . . . ?
Fe3 N26 N27 C86 171.4(9) . . . . ?
C97 N30 N31 C99 -1.4(11) . . . . ?
Fe3 N30 N31 C99 172.5(7) . . . . ?
C110 N34 N35 C112 -1.8(11) . . . . ?
Fe3 N34 N35 C112 173.9(8) . . . . ?
C83 N25 C79 C80 -1(2) . . . . ?
Fe3 N25 C79 C80 -179.8(13) . . . . ?
N25 C79 C80 C81 2(3) . . . . ?
C79 C80 C81 C82 -2(3) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C79 N25 C83 C82 0.4(17) . . . . ?
Fe3 N25 C83 C82 179.5(9) . . . . ?
C79 N25 C83 C84 179.4(10) . . . . ?
Fe3 N25 C83 C84 -1.5(11) . . . . ?
C81 C82 C83 N25 -1(2) . . . . ?
C81 C82 C83 C84 -180.0(13) . . . . ?
N27 N26 C84 C85 -0.2(11) . . . . ?
Fe3 N26 C84 C85 -173.5(7) . . . . ?
N27 N26 C84 C83 -178.9(9) . . . . ?
Fe3 N26 C84 C83 7.8(11) . . . . ?
N25 C83 C84 N26 -4.0(13) . . . . ?
C82 C83 C84 N26 175.0(10) . . . . ?
N25 C83 C84 C85 177.6(11) . . . . ?
C82 C83 C84 C85 -3.3(19) . . . . ?
N26 C84 C85 C86 -0.1(12) . . . . ?
C83 C84 C85 C86 178.3(11) . . . . ?
N26 N27 C86 C85 -0.6(13) . . . . ?
N26 N27 C86 C87 178.9(13) . . . . ?
C84 C85 C86 N27 0.4(13) . . . . ?
C84 C85 C86 C87 -179.1(14) . . . . ?
N27 C86 C87 C91 -48(3) . . . . ?
C85 C86 C87 C91 131(2) . . . . ?
N27 C86 C87 C88 137.5(17) . . . . ?
C85 C86 C87 C88 -43(3) . . . . ?
C91 C87 C88 C89 0(3) . . . . ?
C86 C87 C88 C89 174(2) . . . . ?
C87 C88 C89 C90 -1(4) . . . . ?
C91 N28 C90 C89 1(6) . . . . ?
C88 C89 C90 N28 1(6) . . . . ?
C90 N28 C91 C87 -2(5) . . . . ?
C88 C87 C91 N28 2(4) . . . . ?
C86 C87 C91 N28 -173(3) . . . . ?
C96 N29 C92 C93 1.0(18) . . . . ?
Fe3 N29 C92 C93 -179.9(10) . . . . ?
N29 C92 C93 C94 0(2) . . . . ?
C92 C93 C94 C95 -2(2) . . . . ?
C93 C94 C95 C96 1(2) . . . . ?
C92 N29 C96 C95 -1.2(18) . . . . ?
Fe3 N29 C96 C95 179.6(10) . . . . ?
C92 N29 C96 C97 177.4(10) . . . . ?
Fe3 N29 C96 C97 -1.8(13) . . . . ?
C94 C95 C96 N29 0.1(19) . . . . ?
C94 C95 C96 C97 -178.4(12) . . . . ?
N31 N30 C97 C98 1.7(11) . . . . ?
Fe3 N30 C97 C98 -174.0(7) . . . . ?
N31 N30 C97 C96 -177.9(9) . . . . ?
Fe3 N30 C97 C96 6.5(12) . . . . ?
N29 C96 C97 N30 -3.0(14) . . . . ?
C95 C96 C97 N30 175.6(11) . . . . ?
N29 C96 C97 C98 177.6(12) . . . . ?
C95 C96 C97 C98 -4(2) . . . . ?
N30 C97 C98 C99 -1.3(12) . . . . ?
C96 C97 C98 C99 178.1(12) . . . . ?
N30 N31 C99 C98 0.6(12) . . . . ?
N30 N31 C99 C100 179.1(9) . . . . ?
C97 C98 C99 N31 0.4(12) . . . . ?
C97 C98 C99 C100 -177.9(10) . . . . ?
N31 C99 C100 C104 -45.6(15) . . . . ?
C98 C99 C100 C104 132.4(12) . . . . ?
N31 C99 C100 C101 136.2(11) . . . . ?
C98 C99 C100 C101 -45.7(17) . . . . ?
C104 C100 C101 C102 0.5(17) . . . . ?
C99 C100 C101 C102 178.7(11) . . . . ?
C100 C101 C102 C103 -1(2) . . . . ?
C104 N32 C103 C102 1.7(17) . . . . ?
C101 C102 C103 N32 0(2) . . . . ?
C103 N32 C104 C100 -2.2(17) . . . . ?
C101 C100 C104 N32 1.2(17) . . . . ?
C99 C100 C104 N32 -177.0(10) . . . . ?
C109 N33 C105 C106 -1.3(14) . . . . ?
Fe3 N33 C105 C106 -177.0(7) . . . . ?
N33 C105 C106 C107 -0.6(15) . . . . ?
C105 C106 C107 C108 0.9(16) . . . . ?
C106 C107 C108 C109 0.6(16) . . . . ?
C105 N33 C109 C108 2.9(15) . . . . ?
Fe3 N33 C109 C108 179.1(8) . . . . ?
C105 N33 C109 C110 -173.3(9) . . . . ?
Fe3 N33 C109 C110 2.8(11) . . . . ?
C107 C108 C109 N33 -2.6(16) . . . . ?
C107 C108 C109 C110 173.2(10) . . . . ?
N35 N34 C110 C111 2.1(12) . . . . ?
Fe3 N34 C110 C111 -174.6(7) . . . . ?
N35 N34 C110 C109 179.2(9) . . . . ?
Fe3 N34 C110 C109 2.4(12) . . . . ?
N33 C109 C110 N34 -3.4(13) . . . . ?
C108 C109 C110 N34 -179.5(10) . . . . ?
N33 C109 C110 C111 172.9(11) . . . . ?
C108 C109 C110 C111 -3.2(19) . . . . ?
N34 C110 C111 C112 -1.6(13) . . . . ?
C109 C110 C111 C112 -178.0(11) . . . . ?
N34 N35 C112 C111 0.8(12) . . . . ?
N34 N35 C112 C113 -177.4(9) . . . . ?
C110 C111 C112 N35 0.4(12) . . . . ?
C110 C111 C112 C113 178.4(11) . . . . ?
N35 C112 C113 C117 -48.8(15) . . . . ?
C111 C112 C113 C117 133.4(12) . . . . ?
N35 C112 C113 C114 137.1(11) . . . . ?
C111 C112 C113 C114 -40.6(17) . . . . ?
C117 C113 C114 C115 2.8(16) . . . . ?
C112 C113 C114 C115 177.1(10) . . . . ?
C113 C114 C115 C116 -2.8(17) . . . . ?
C117 N36 C116 C115 1.4(16) . . . . ?
C114 C115 C116 N36 0.6(18) . . . . ?
C116 N36 C117 C113 -1.3(15) . . . . ?
C114 C113 C117 N36 -0.8(16) . . . . ?
C112 C113 C117 N36 -174.9(10) . . . . ?
C184 N126 N127 C186 0.4(13) . . . . ?
Fe13 N126 N127 C186 170.3(10) . . . . ?
C197 N130 N131 C199 -0.6(13) . . . . ?
Fe13 N130 N131 C199 169.9(8) . . . . ?
C210 N134 N135 C212 -1.8(14) . . . . ?
Fe13 N134 N135 C212 169.6(10) . . . . ?
C183 N125 C179 C180 2.5(15) . . . . ?
Fe13 N125 C179 C180 179.3(9) . . . . ?
N125 C179 C180 C181 -1.4(19) . . . . ?
C179 C180 C181 C182 1(2) . . . . ?
C180 C181 C182 C183 -1.9(18) . . . . ?
C179 N125 C183 C182 -3.5(15) . . . . ?
Fe13 N125 C183 C182 179.3(8) . . . . ?
C179 N125 C183 C184 177.7(9) . . . . ?
Fe13 N125 C183 C184 0.4(11) . . . . ?
C181 C182 C183 N125 3.2(16) . . . . ?
C181 C182 C183 C184 -178.1(11) . . . . ?
N127 N126 C184 C185 -0.3(12) . . . . ?
Fe13 N126 C184 C185 -172.8(8) . . . . ?
N127 N126 C184 C183 -179.3(9) . . . . ?
Fe13 N126 C184 C183 8.2(12) . . . . ?
N125 C183 C184 N126 -5.5(13) . . . . ?
C182 C183 C184 N126 175.7(10) . . . . ?
N125 C183 C184 C185 175.9(12) . . . . ?
C182 C183 C184 C185 -3(2) . . . . ?
N126 C184 C185 C186 0.1(14) . . . . ?
C183 C184 C185 C186 178.8(13) . . . . ?
N126 N127 C186 C185 -0.3(16) . . . . ?
N126 N127 C186 C187 176.9(15) . . . . ?
C184 C185 C186 N127 0.1(15) . . . . ?
C184 C185 C186 C187 -176.9(16) . . . . ?
N127 C186 C187 C191 -45(3) . . . . ?
C185 C186 C187 C191 131(2) . . . . ?
N127 C186 C187 C188 134(2) . . . . ?
C185 C186 C187 C188 -49(3) . . . . ?
C191 C187 C188 C189 0(4) . . . . ?
C186 C187 C188 C189 -179(2) . . . . ?
C187 C188 C189 C190 -1(4) . . . . ?
C191 N128 C190 C189 -1(6) . . . . ?
C188 C189 C190 N128 2(6) . . . . ?
C190 N128 C191 C187 0(6) . . . . ?
C188 C187 C191 N128 0(5) . . . . ?
C186 C187 C191 N128 180(3) . . . . ?
C196 N129 C192 C193 -3(2) . . . . ?
Fe13 N129 C192 C193 173.7(11) . . . . ?
N129 C192 C193 C194 7(2) . . . . ?
C192 C193 C194 C195 -6(2) . . . . ?
C193 C194 C195 C196 2(2) . . . . ?
C192 N129 C196 C195 -1(2) . . . . ?
Fe13 N129 C196 C195 -178.4(10) . . . . ?
C192 N129 C196 C197 178.4(12) . . . . ?
Fe13 N129 C196 C197 1.1(14) . . . . ?
C194 C195 C196 N129 2(2) . . . . ?
C194 C195 C196 C197 -177.9(12) . . . . ?
N131 N130 C197 C198 0.1(13) . . . . ?
Fe13 N130 C197 C198 -172.5(8) . . . . ?
N131 N130 C197 C196 -177.9(10) . . . . ?
Fe13 N130 C197 C196 9.5(14) . . . . ?
N129 C196 C197 N130 -6.7(15) . . . . ?
C195 C196 C197 N130 172.9(11) . . . . ?
N129 C196 C197 C198 175.8(12) . . . . ?
C195 C196 C197 C198 -5(2) . . . . ?
N130 C197 C198 C199 0.4(13) . . . . ?
C196 C197 C198 C199 178.0(12) . . . . ?
N130 N131 C199 C198 0.9(12) . . . . ?
N130 N131 C199 C200 178.9(10) . . . . ?
C197 C198 C199 N131 -0.8(11) . . . . ?
C197 C198 C199 C200 -178.6(10) . . . . ?
N131 C199 C200 C201 137.3(11) . . . . ?
C198 C199 C200 C201 -45.2(17) . . . . ?
N131 C199 C200 C204 -45.5(15) . . . . ?
C198 C199 C200 C204 131.9(12) . . . . ?
C204 C200 C201 C202 1.0(18) . . . . ?
C199 C200 C201 C202 178.1(11) . . . . ?
C200 C201 C202 C203 -1.7(19) . . . . ?
C204 N132 C203 C202 0.3(17) . . . . ?
C201 C202 C203 N132 1.1(19) . . . . ?
C203 N132 C204 C200 -1.1(17) . . . . ?
C201 C200 C204 N132 0.4(17) . . . . ?
C199 C200 C204 N132 -176.8(10) . . . . ?
C209 N133 C205 C206 1.5(19) . . . . ?
Fe13 N133 C205 C206 -178.2(10) . . . . ?
N133 C205 C206 C207 0(2) . . . . ?
C205 C206 C207 C208 -1(3) . . . . ?
C206 C207 C208 C209 0(3) . . . . ?
C205 N133 C209 C208 -3(2) . . . . ?
Fe13 N133 C209 C208 177.1(12) . . . . ?
C205 N133 C209 C210 177.1(11) . . . . ?
Fe13 N133 C209 C210 -3.2(15) . . . . ?
C207 C208 C209 N133 2(2) . . . . ?
C207 C208 C209 C210 -178.0(15) . . . . ?
N135 N134 C210 C211 2.5(15) . . . . ?
Fe13 N134 C210 C211 -171.1(9) . . . . ?
N135 N134 C210 C209 -176.6(11) . . . . ?
Fe13 N134 C210 C209 9.8(15) . . . . ?
N133 C209 C210 N134 -4.1(18) . . . . ?
C208 C209 C210 N134 175.5(14) . . . . ?
N133 C209 C210 C211 177.0(15) . . . . ?
C208 C209 C210 C211 -3(3) . . . . ?
N134 C210 C211 C212 -2.2(16) . . . . ?
C209 C210 C211 C212 176.7(15) . . . . ?
C210 C211 C212 N135 1.0(15) . . . . ?
C210 C211 C212 C213 -176.8(13) . . . . ?
N134 N135 C212 C211 0.5(14) . . . . ?
N134 N135 C212 C213 178.5(11) . . . . ?
C211 C212 C213 C217 135.8(15) . . . . ?
N135 C212 C213 C217 -41.6(18) . . . . ?
C211 C212 C213 C214 -37(2) . . . . ?
N135 C212 C213 C214 145.3(12) . . . . ?
C217 C213 C214 C215 2.8(19) . . . . ?
C212 C213 C214 C215 176.1(13) . . . . ?
C213 C214 C215 C216 -4(2) . . . . ?
C217 N136 C216 C215 -1(2) . . . . ?
C214 C215 C216 N136 3(2) . . . . ?
C216 N136 C217 C213 -0.1(19) . . . . ?
C214 C213 C217 N136 -0.7(19) . . . . ?
C212 C213 C217 N136 -174.0(12) . . . . ?
C123 N38 N39 C125 -1.2(10) . . . . ?
Fe4 N38 N39 C125 171.0(7) . . . . ?
C136 N42 N43 C138 -1.3(9) . . . . ?
Fe4 N42 N43 C138 172.2(7) . . . . ?
C149 N46 N47 C151 1.3(11) . . . . ?
Fe4 N46 N47 C151 168.3(8) . . . . ?
C122 N37 C118 C119 1.0(12) . . . . ?
Fe4 N37 C118 C119 178.2(7) . . . . ?
N37 C118 C119 C120 -0.6(14) . . . . ?
C118 C119 C120 C121 0.6(14) . . . . ?
C119 C120 C121 C122 -0.9(14) . . . . ?
C118 N37 C122 C121 -1.4(12) . . . . ?
Fe4 N37 C122 C121 -179.0(7) . . . . ?
C118 N37 C122 C123 179.5(7) . . . . ?
Fe4 N37 C122 C123 1.9(9) . . . . ?
C120 C121 C122 N37 1.4(13) . . . . ?
C120 C121 C122 C123 -179.6(8) . . . . ?
N39 N38 C123 C124 0.4(10) . . . . ?
Fe4 N38 C123 C124 -173.7(6) . . . . ?
N39 N38 C123 C122 -179.2(7) . . . . ?
Fe4 N38 C123 C122 6.7(9) . . . . ?
N37 C122 C123 N38 -5.5(10) . . . . ?
C121 C122 C123 N38 175.3(8) . . . . ?
N37 C122 C123 C124 175.0(9) . . . . ?
C121 C122 C123 C124 -4.1(15) . . . . ?
N38 C123 C124 C125 0.5(10) . . . . ?
C122 C123 C124 C125 180.0(9) . . . . ?
N38 N39 C125 C124 1.5(10) . . . . ?
N38 N39 C125 C126 177.2(9) . . . . ?
C123 C124 C125 N39 -1.2(10) . . . . ?
C123 C124 C125 C126 -176.6(9) . . . . ?
N39 C125 C126 C130 -43.6(15) . . . . ?
C124 C125 C126 C130 131.1(11) . . . . ?
N39 C125 C126 C127 141.4(10) . . . . ?
C124 C125 C126 C127 -43.8(16) . . . . ?
C130 C126 C127 C128 1.7(17) . . . . ?
C125 C126 C127 C128 176.9(11) . . . . ?
C126 C127 C128 C129 -2.3(18) . . . . ?
C130 N40 C129 C128 0.2(18) . . . . ?
C127 C128 C129 N40 1.3(19) . . . . ?
C129 N40 C130 C126 -0.7(17) . . . . ?
C127 C126 C130 N40 -0.2(17) . . . . ?
C125 C126 C130 N40 -175.3(10) . . . . ?
C135 N41 C131 C132 -0.8(15) . . . . ?
Fe4 N41 C131 C132 178.6(9) . . . . ?
N41 C131 C132 C133 -1.1(19) . . . . ?
C131 C132 C133 C134 2(2) . . . . ?
C132 C133 C134 C135 -0.3(19) . . . . ?
C131 N41 C135 C134 2.3(14) . . . . ?
Fe4 N41 C135 C134 -177.2(8) . . . . ?
C131 N41 C135 C136 -179.6(8) . . . . ?
Fe4 N41 C135 C136 0.9(11) . . . . ?
C133 C134 C135 N41 -1.7(17) . . . . ?
C133 C134 C135 C136 -179.6(11) . . . . ?
N43 N42 C136 C137 1.5(10) . . . . ?
Fe4 N42 C136 C137 -173.6(6) . . . . ?
N43 N42 C136 C135 -178.9(8) . . . . ?
Fe4 N42 C136 C135 6.0(10) . . . . ?
N41 C135 C136 N42 -4.4(12) . . . . ?
C134 C135 C136 N42 173.7(9) . . . . ?
N41 C135 C136 C137 175.1(10) . . . . ?
C134 C135 C136 C137 -6.8(18) . . . . ?
N42 C136 C137 C138 -1.2(11) . . . . ?
C135 C136 C137 C138 179.3(10) . . . . ?
N42 N43 C138 C137 0.5(10) . . . . ?
N42 N43 C138 C139 178.6(8) . . . . ?
C136 C137 C138 N43 0.4(10) . . . . ?
C136 C137 C138 C139 -177.4(10) . . . . ?
N43 C138 C139 C140 141.0(10) . . . . ?
C137 C138 C139 C140 -41.4(16) . . . . ?
N43 C138 C139 C143 -42.5(14) . . . . ?
C137 C138 C139 C143 135.0(12) . . . . ?
C143 C139 C140 C141 2.8(16) . . . . ?
C138 C139 C140 C141 179.4(10) . . . . ?
C139 C140 C141 C142 -2.6(17) . . . . ?
C143 N44 C142 C141 2.8(18) . . . . ?
C140 C141 C142 N44 -0.4(18) . . . . ?
C142 N44 C143 C139 -2.6(17) . . . . ?
C140 C139 C143 N44 -0.2(15) . . . . ?
C138 C139 C143 N44 -176.8(10) . . . . ?
C148 N45 C144 C145 0.6(15) . . . . ?
Fe4 N45 C144 C145 -174.8(8) . . . . ?
N45 C144 C145 C146 -2.5(17) . . . . ?
C144 C145 C146 C147 2.1(18) . . . . ?
C145 C146 C147 C148 0.1(17) . . . . ?
C144 N45 C148 C147 1.7(14) . . . . ?
Fe4 N45 C148 C147 177.7(8) . . . . ?
C144 N45 C148 C149 -177.8(9) . . . . ?
Fe4 N45 C148 C149 -1.8(10) . . . . ?
C146 C147 C148 N45 -2.0(16) . . . . ?
C146 C147 C148 C149 177.3(10) . . . . ?
N47 N46 C149 C150 -0.7(11) . . . . ?
Fe4 N46 C149 C150 -170.9(7) . . . . ?
N47 N46 C149 C148 179.5(8) . . . . ?
Fe4 N46 C149 C148 9.3(11) . . . . ?
N45 C148 C149 N46 -4.9(13) . . . . ?
C147 C148 C149 N46 175.7(10) . . . . ?
N45 C148 C149 C150 175.3(10) . . . . ?
C147 C148 C149 C150 -4.1(18) . . . . ?
N46 C149 C150 C151 -0.2(12) . . . . ?
C148 C149 C150 C151 179.6(11) . . . . ?
N46 N47 C151 C150 -1.5(12) . . . . ?
N46 N47 C151 C152 -179.0(10) . . . . ?
C149 C150 C151 N47 1.0(12) . . . . ?
C149 C150 C151 C152 178.3(12) . . . . ?
N47 C151 C152 C153 143.0(15) . . . . ?
C150 C151 C152 C153 -34(2) . . . . ?
N47 C151 C152 C156 -47(2) . . . . ?
C150 C151 C152 C156 136.4(18) . . . . ?
C156 C152 C153 C154 7(2) . . . . ?
C151 C152 C153 C154 177.7(14) . . . . ?
C152 C153 C154 C155 -9(3) . . . . ?
C156 N48 C155 C154 -3(4) . . . . ?
C153 C154 C155 N48 8(3) . . . . ?
C155 N48 C156 C152 1(4) . . . . ?
C153 C152 C156 N48 -3(3) . . . . ?
C151 C152 C156 N48 -174(2) . . . . ?
C223 N138 N139 C225 0.9(12) . . . . ?
Fe14 N138 N139 C225 171.5(8) . . . . ?
C236 N142 N143 C238 -1.5(10) . . . . ?
Fe14 N142 N143 C238 167.4(7) . . . . ?
C249 N146 N147 C251 0.0(13) . . . . ?
Fe14 N146 N147 C251 168.9(10) . . . . ?
C222 N137 C218 C219 3.7(18) . . . . ?
Fe14 N137 C218 C219 -174.1(10) . . . . ?
N137 C218 C219 C220 -2(2) . . . . ?
C218 C219 C220 C221 0(3) . . . . ?
C219 C220 C221 C222 0(3) . . . . ?
C218 N137 C222 C221 -3(2) . . . . ?
Fe14 N137 C222 C221 174.9(12) . . . . ?
C218 N137 C222 C223 179.7(10) . . . . ?
Fe14 N137 C222 C223 -2.3(15) . . . . ?
C220 C221 C222 N137 1(3) . . . . ?
C220 C221 C222 C223 177.9(17) . . . . ?
N139 N138 C223 C224 -0.3(13) . . . . ?
Fe14 N138 C223 C224 -173.1(8) . . . . ?
N139 N138 C223 C222 179.4(10) . . . . ?
Fe14 N138 C223 C222 6.6(14) . . . . ?
N137 C222 C223 N138 -2.7(17) . . . . ?
C221 C222 C223 N138 -179.8(15) . . . . ?
N137 C222 C223 C224 176.8(14) . . . . ?
C221 C222 C223 C224 0(3) . . . . ?
N138 C223 C224 C225 -0.4(15) . . . . ?
C222 C223 C224 C225 180.0(15) . . . . ?
N138 N139 C225 C224 -1.1(13) . . . . ?
N138 N139 C225 C226 176.9(11) . . . . ?
C223 C224 C225 N139 0.9(14) . . . . ?
C223 C224 C225 C226 -176.8(14) . . . . ?
N139 C225 C226 C227 144.1(13) . . . . ?
C224 C225 C226 C227 -38(2) . . . . ?
N139 C225 C226 C230 -39.8(18) . . . . ?
C224 C225 C226 C230 137.7(15) . . . . ?
C230 C226 C227 C228 2(2) . . . . ?
C225 C226 C227 C228 178.3(13) . . . . ?
C226 C227 C228 C229 -2(2) . . . . ?
C230 N140 C229 C228 0(2) . . . . ?
C227 C228 C229 N140 0(2) . . . . ?
C229 N140 C230 C226 0.1(19) . . . . ?
C227 C226 C230 N140 -1.3(19) . . . . ?
C225 C226 C230 N140 -177.5(12) . . . . ?
C235 N141 C231 C232 -1.6(15) . . . . ?
Fe14 N141 C231 C232 177.0(8) . . . . ?
N141 C231 C232 C233 1.5(17) . . . . ?
C231 C232 C233 C234 -2.0(17) . . . . ?
C232 C233 C234 C235 2.6(16) . . . . ?
C231 N141 C235 C234 2.3(14) . . . . ?
Fe14 N141 C235 C234 -176.6(7) . . . . ?
C231 N141 C235 C236 -178.8(8) . . . . ?
Fe14 N141 C235 C236 2.3(10) . . . . ?
C233 C234 C235 N141 -2.8(15) . . . . ?
C233 C234 C235 C236 178.4(10) . . . . ?
N143 N142 C236 C237 2.2(10) . . . . ?
Fe14 N142 C236 C237 -169.5(6) . . . . ?
N143 N142 C236 C235 179.1(7) . . . . ?
Fe14 N142 C236 C235 7.4(10) . . . . ?
N141 C235 C236 N142 -6.2(12) . . . . ?
C234 C235 C236 N142 172.6(9) . . . . ?
N141 C235 C236 C237 169.9(10) . . . . ?
C234 C235 C236 C237 -11.3(17) . . . . ?
N142 C236 C237 C238 -2.0(11) . . . . ?
C235 C236 C237 C238 -178.2(10) . . . . ?
N142 N143 C238 C237 0.3(10) . . . . ?
N142 N143 C238 C239 177.8(9) . . . . ?
C236 C237 C238 N143 1.0(10) . . . . ?
C236 C237 C238 C239 -176.2(10) . . . . ?
N143 C238 C239 C243 -40.8(14) . . . . ?
C237 C238 C239 C243 136.1(11) . . . . ?
N143 C238 C239 C240 144.7(9) . . . . ?
C237 C238 C239 C240 -38.5(15) . . . . ?
C243 C239 C240 C241 2.7(14) . . . . ?
C238 C239 C240 C241 177.5(9) . . . . ?
C239 C240 C241 C242 -2.0(15) . . . . ?
C243 N144 C242 C241 1.9(17) . . . . ?
C240 C241 C242 N144 -0.3(17) . . . . ?
C242 N144 C243 C239 -1.1(17) . . . . ?
C240 C239 C243 N144 -1.1(15) . . . . ?
C238 C239 C243 N144 -175.8(10) . . . . ?
C248 N145 C244 C245 1.0(16) . . . . ?
Fe14 N145 C244 C245 -178.3(9) . . . . ?
N145 C244 C245 C246 0.2(19) . . . . ?
C244 C245 C246 C247 -1.4(19) . . . . ?
C245 C246 C247 C248 1.3(17) . . . . ?
C244 N145 C248 C247 -1.0(15) . . . . ?
Fe14 N145 C248 C247 178.3(8) . . . . ?
C244 N145 C248 C249 177.4(9) . . . . ?
Fe14 N145 C248 C249 -3.2(11) . . . . ?
C246 C247 C248 N145 -0.1(16) . . . . ?
C246 C247 C248 C249 -178.4(10) . . . . ?
N147 N146 C249 C250 -0.1(12) . . . . ?
Fe14 N146 C249 C250 -172.1(7) . . . . ?
N147 N146 C249 C248 -176.9(9) . . . . ?
Fe14 N146 C249 C248 11.1(12) . . . . ?
N145 C248 C249 N146 -5.0(13) . . . . ?
C247 C248 C249 N146 173.4(10) . . . . ?
N145 C248 C249 C250 179.1(11) . . . . ?
C247 C248 C249 C250 -2.4(19) . . . . ?
N146 C249 C250 C251 0.2(13) . . . . ?
C248 C249 C250 C251 176.2(12) . . . . ?
N146 N147 C251 C250 0.2(14) . . . . ?
N146 N147 C251 C252 177.4(12) . . . . ?
C249 C250 C251 N147 -0.2(14) . . . . ?
C249 C250 C251 C252 -177.3(13) . . . . ?
N147 C251 C252 C253 140.9(18) . . . . ?
C250 C251 C252 C253 -42(2) . . . . ?
N147 C251 C252 C256 -40(2) . . . . ?
C250 C251 C252 C256 137(2) . . . . ?
C256 C252 C253 C254 -8(3) . . . . ?
C251 C252 C253 C254 171.7(17) . . . . ?
C252 C253 C254 C255 10(3) . . . . ?
C256 N148 C255 C254 5(4) . . . . ?
C253 C254 C255 N148 -9(4) . . . . ?
C255 N148 C256 C252 -1(4) . . . . ?
C253 C252 C256 N148 3(4) . . . . ?
C251 C252 C256 N148 -177(2) . . . . ?
