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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/7/71/61/7716124.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_7716124
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                 127.471(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.02(4)
_cell_length_b                   39.04(2)
_cell_length_c                   33.58(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.54
_cell_volume                     42680(5)
_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      275(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_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  0.0917
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74526
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        21.830
_diffrn_reflns_theta_max         21.835
_diffrn_reflns_theta_min         1.283
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             18015
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2378
_refine_ls_number_reflns         18873
_refine_ls_number_restraints     651
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1963P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13834
_reflns_number_total             18873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00578c2.cif
_cod_data_source_block           Fe4Td_275K
_cod_depositor_comments
'Adding full bibliography for 7716118--7716126.cif.'
_cod_original_cell_volume        42681(53)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716124
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64622(3) 0.48981(2) 0.08848(3) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.59742(19) 0.51340(14) 0.0765(2) 0.0671(16) Uani 1 1 d . . . . .
N2 N 0.61631(16) 0.44922(13) 0.08847(19) 0.0553(13) Uani 1 1 d . . . . .
N3 N 0.62036(16) 0.41504(13) 0.0922(2) 0.0552(13) Uani 1 1 d . . . . .
H3B H 0.641815 0.404093 0.100335 0.066 Uiso 1 1 calc R U . . .
N4 N 0.61097(19) 0.30900(16) 0.1238(2) 0.0710(16) Uani 1 1 d . . . . .
N5 N 0.61844(16) 0.48294(14) 0.0148(2) 0.0610(15) Uani 1 1 d . . . . .
N6 N 0.68949(14) 0.46309(13) 0.09133(19) 0.0522(13) Uani 1 1 d . . . . .
N7 N 0.72791(15) 0.45238(13) 0.12666(19) 0.0514(12) Uani 1 1 d . . . . .
H7B H 0.740324 0.453493 0.158453 0.062 Uiso 1 1 calc R U . . .
N8 N 0.83779(17) 0.38855(14) 0.2018(2) 0.0657(15) Uani 1 1 d . . . . .
N9 N 0.67285(17) 0.53471(13) 0.0907(2) 0.0620(14) Uani 1 1 d . . . . .
N10 N 0.68079(14) 0.49996(13) 0.16182(19) 0.0510(12) Uani 1 1 d . . . . .
N11 N 0.68763(15) 0.48680(13) 0.2032(2) 0.0539(13) Uani 1 1 d . . . . .
H11B H 0.677737 0.467650 0.204165 0.065 Uiso 1 1 calc R U . . .
N12 N 0.75133(17) 0.45818(14) 0.3595(2) 0.0620(14) Uani 1 1 d . . . . .
C1 C 0.5897(3) 0.5470(2) 0.0724(3) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.608562 0.562246 0.075596 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5542(3) 0.5598(3) 0.0637(4) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.549613 0.583263 0.060058 0.120 Uiso 1 1 calc R U . . .
C3 C 0.5264(3) 0.5391(2) 0.0603(4) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.502840 0.548033 0.054342 0.114 Uiso 1 1 calc R U . . .
C4 C 0.5340(3) 0.5031(2) 0.0660(3) 0.088(2) Uani 1 1 d . . . . .
H4A H 0.516216 0.487786 0.065190 0.106 Uiso 1 1 calc R U . . .
C5 C 0.5695(2) 0.4920(2) 0.0728(3) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.58047(19) 0.45605(17) 0.0783(2) 0.0589(17) Uani 1 1 d . . . . .
C7 C 0.5602(2) 0.42546(17) 0.0734(3) 0.0626(18) Uani 1 1 d . . . . .
H7A H 0.534515 0.422975 0.066022 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5866(2) 0.40038(17) 0.0817(2) 0.0564(17) Uani 1 1 d . . . . .
C9 C 0.5834(2) 0.36290(17) 0.0830(3) 0.0625(18) Uani 1 1 d . . . . .
C10 C 0.5463(2) 0.3465(2) 0.0460(3) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.523755 0.359064 0.020507 0.103 Uiso 1 1 calc R U . . .
C11 C 0.5438(3) 0.3117(2) 0.0481(4) 0.102(3) Uani 1 1 d . . . . .
H11A H 0.520286 0.300000 0.022760 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5767(3) 0.2944(2) 0.0881(3) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.574310 0.270883 0.089882 0.098 Uiso 1 1 calc R U . . .
C13 C 0.6141(2) 0.34291(17) 0.1207(3) 0.0645(18) Uani 1 1 d . . . . .
H13A H 0.638690 0.353457 0.145802 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5804(2) 0.4931(2) -0.0237(3) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.564841 0.505276 -0.016844 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5638(3) 0.4862(3) -0.0729(3) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.537185 0.493315 -0.098551 0.141 Uiso 1 1 calc R U . . .
C16 C 0.5859(3) 0.4691(3) -0.0841(3) 0.091(3) Uani 1 1 d . . . . .
H16A H 0.574804 0.464657 -0.117288 0.110 Uiso 1 1 calc R U . . .
C17 C 0.6257(3) 0.4582(2) -0.0452(3) 0.085(2) Uani 1 1 d . . . . .
H17A H 0.641579 0.446114 -0.051700 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6405(2) 0.46608(17) 0.0034(3) 0.0599(17) Uani 1 1 d . . . . .
C19 C 0.68210(19) 0.45711(16) 0.0479(2) 0.0506(15) Uani 1 1 d . . . . .
C20 C 0.7158(2) 0.44179(16) 0.0547(3) 0.0594(17) Uani 1 1 d . . . . .
H20A H 0.718331 0.434628 0.030289 0.071 Uiso 1 1 calc R U . . .
C21 C 0.74411(18) 0.43973(15) 0.1053(2) 0.0491(15) Uani 1 1 d . . . . .
C22 C 0.78668(19) 0.42468(15) 0.1355(3) 0.0541(16) Uani 1 1 d . . . . .
C23 C 0.8108(2) 0.43018(19) 0.1208(3) 0.0699(19) Uani 1 1 d . . . . .
H23A H 0.801424 0.443183 0.092487 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8496(3) 0.4158(2) 0.1492(4) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.867719 0.420640 0.142015 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8609(2) 0.3948(2) 0.1875(3) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.886372 0.384168 0.204827 0.087 Uiso 1 1 calc R U . . .
C26 C 0.80098(19) 0.40384(16) 0.1753(3) 0.0574(17) Uani 1 1 d . . . . .
H26A H 0.784211 0.399913 0.184794 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6679(2) 0.55054(19) 0.0521(3) 0.0711(19) Uani 1 1 d . . . . .
H27A H 0.649052 0.541861 0.019893 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6902(3) 0.5795(2) 0.0588(3) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.687372 0.589296 0.031572 0.096 Uiso 1 1 calc R U . . .
C29 C 0.7167(3) 0.5941(2) 0.1060(4) 0.087(2) Uani 1 1 d . . . . .
H29A H 0.731243 0.613916 0.110731 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7211(3) 0.57854(18) 0.1455(3) 0.074(2) Uani 1 1 d . . . . .
H30A H 0.738750 0.587671 0.177674 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6986(2) 0.54872(15) 0.1371(3) 0.0553(16) Uani 1 1 d . . . . .
C32 C 0.70127(19) 0.52983(16) 0.1762(2) 0.0531(16) Uani 1 1 d . . . . .
C33 C 0.7209(2) 0.53587(16) 0.2261(3) 0.0585(16) Uani 1 1 d . . . . .
H33A H 0.736809 0.554823 0.244598 0.070 Uiso 1 1 calc R U . . .
C34 C 0.71212(19) 0.50755(15) 0.2434(2) 0.0532(16) Uani 1 1 d . . . . .
C35 C 0.7249(2) 0.49911(17) 0.2927(2) 0.0576(16) Uani 1 1 d . . . . .
C36 C 0.7287(2) 0.52481(18) 0.3255(3) 0.0692(19) Uani 1 1 d . . . . .
H36A H 0.721454 0.547303 0.314287 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7427(2) 0.5169(2) 0.3724(3) 0.076(2) Uani 1 1 d . . . . .
H37A H 0.745115 0.533525 0.393837 0.091 Uiso 1 1 calc R U . . .
C38 C 0.7535(2) 0.4831(2) 0.3876(3) 0.077(2) Uani 1 1 d . . . . .
H38A H 0.763025 0.477570 0.420013 0.092 Uiso 1 1 calc R U . . .
C39 C 0.7373(2) 0.46636(17) 0.3130(3) 0.0603(17) Uani 1 1 d . . . . .
H39A H 0.735687 0.449053 0.292860 0.072 Uiso 1 1 calc R U . . .
Fe2 Fe 0.88852(3) 0.42754(3) 0.48867(3) 0.0590(3) Uani 1 1 d . . . . .
N13 N 0.91081(18) 0.39871(17) 0.5506(2) 0.0724(17) Uani 1 1 d . . . . .
N14 N 0.83758(16) 0.40554(14) 0.46965(19) 0.0559(13) Uani 1 1 d . . . . .
N15 N 0.79680(17) 0.40568(14) 0.4319(2) 0.0592(14) Uani 1 1 d . . . . .
H15B H 0.785632 0.416330 0.403971 0.071 Uiso 1 1 calc R U . . .
N16 N 0.67060(19) 0.36839(16) 0.3267(2) 0.0701(16) Uani 1 1 d . . . . .
N17 N 0.87729(18) 0.46839(17) 0.5164(2) 0.0733(17) Uani 1 1 d . . . . .
N18 N 0.86119(15) 0.45828(13) 0.43027(19) 0.0543(13) Uani 1 1 d . . . . .
N19 N 0.85266(15) 0.45834(13) 0.3852(2) 0.0561(13) Uani 1 1 d . . . . .
H19A H 0.856033 0.440978 0.372331 0.067 Uiso 1 1 calc R U . . .
N20 N 0.78770(17) 0.47755(15) 0.2260(2) 0.0640(15) Uani 1 1 d . . . . .
N21 N 0.94382(19) 0.44557(17) 0.5139(2) 0.0759(17) Uani 1 1 d . . . . .
N22 N 0.90524(17) 0.39138(13) 0.46341(19) 0.0556(13) Uani 1 1 d . . . . .
N23 N 0.89113(15) 0.36136(14) 0.44037(19) 0.0567(14) Uani 1 1 d . . . . .
H23B H 0.866733 0.354023 0.427099 0.068 Uiso 1 1 calc R U . . .
N24 N 0.86569(17) 0.27446(15) 0.3451(2) 0.0684(16) Uani 1 1 d . . . . .
C40 C 0.9502(3) 0.3957(3) 0.5902(3) 0.100(2) Uani 1 1 d . U . . .
H40A H 0.970597 0.407235 0.591398 0.120 Uiso 1 1 calc R U . . .
C41 C 0.9607(3) 0.3737(3) 0.6319(3) 0.120(3) Uani 1 1 d . U . . .
H41A H 0.987912 0.372069 0.660290 0.144 Uiso 1 1 calc R U . . .
C42 C 0.9315(4) 0.3559(4) 0.6297(4) 0.128(3) Uani 1 1 d . U . . .
H42A H 0.938241 0.341045 0.655395 0.154 Uiso 1 1 calc R U . . .
C43 C 0.8928(3) 0.3602(3) 0.5895(3) 0.113(3) Uani 1 1 d . U . . .
H43A H 0.871945 0.348874 0.587519 0.136 Uiso 1 1 calc R U . . .
C44 C 0.8828(2) 0.3814(2) 0.5504(3) 0.073(2) Uani 1 1 d . . . . .
C45 C 0.8405(2) 0.38564(19) 0.5048(3) 0.069(2) Uani 1 1 d . . . . .
C46 C 0.8034(3) 0.3732(2) 0.4896(3) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.798388 0.358473 0.507023 0.088 Uiso 1 1 calc R U . . .
C47 C 0.7755(2) 0.38698(19) 0.4433(3) 0.0641(18) Uani 1 1 d . . . . .
C48 C 0.7309(2) 0.38187(17) 0.4091(3) 0.0619(17) Uani 1 1 d . . . . .
C49 C 0.7086(3) 0.3810(2) 0.4271(3) 0.080(2) Uani 1 1 d . . . . .
H49A H 0.720984 0.385478 0.460657 0.096 Uiso 1 1 calc R U . . .
C50 C 0.6673(3) 0.3732(3) 0.3941(4) 0.096(3) Uani 1 1 d . . . . .
H50A H 0.651335 0.372217 0.405142 0.115 Uiso 1 1 calc R U . . .
C51 C 0.6503(3) 0.3670(2) 0.3450(4) 0.085(2) Uani 1 1 d . . . . .
H51A H 0.622558 0.361459 0.323324 0.102 Uiso 1 1 calc R U . . .
C52 C 0.7105(2) 0.37530(19) 0.3583(3) 0.0682(19) Uani 1 1 d . . . . .
H52A H 0.725498 0.375767 0.345969 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8862(3) 0.4715(3) 0.5603(3) 0.092(3) Uani 1 1 d . . . . .
H53A H 0.899838 0.453699 0.583203 0.110 Uiso 1 1 calc R U . . .
C54 C 0.8763(4) 0.5005(3) 0.5746(4) 0.133(5) Uani 1 1 d . . . . .
H54A H 0.883320 0.501912 0.606595 0.160 Uiso 1 1 calc R U . . .
C55 C 0.8568(4) 0.5262(3) 0.5427(4) 0.117(4) Uani 1 1 d . . . . .
H55A H 0.849490 0.545524 0.551905 0.140 Uiso 1 1 calc R U . . .
C56 C 0.8472(3) 0.5242(2) 0.4951(3) 0.082(2) Uani 1 1 d . . . . .
H56A H 0.833609 0.542034 0.472180 0.098 Uiso 1 1 calc R U . . .
C57 C 0.8582(2) 0.49536(19) 0.4830(3) 0.071(2) Uani 1 1 d . . . . .
C58 C 0.8522(2) 0.48973(17) 0.4362(3) 0.0605(17) Uani 1 1 d . . . . .
C59 C 0.8374(2) 0.50998(18) 0.3946(3) 0.0640(18) Uani 1 1 d . . . . .
H59A H 0.829026 0.532713 0.389891 0.077 Uiso 1 1 calc R U . . .
C60 C 0.83782(19) 0.48940(16) 0.3619(2) 0.0556(16) Uani 1 1 d . . . . .
C61 C 0.82460(18) 0.49620(16) 0.3107(2) 0.0548(16) Uani 1 1 d . . . . .
C62 C 0.8315(3) 0.5266(2) 0.2983(3) 0.075(2) Uani 1 1 d . . . . .
H62A H 0.845338 0.543649 0.322563 0.090 Uiso 1 1 calc R U . . .
C63 C 0.8181(3) 0.5329(2) 0.2499(3) 0.085(2) Uani 1 1 d . . . . .
H63A H 0.823369 0.553653 0.241255 0.102 Uiso 1 1 calc R U . . .
C64 C 0.7968(3) 0.5072(2) 0.2153(3) 0.075(2) Uani 1 1 d . . . . .
H64A H 0.788391 0.510662 0.182884 0.090 Uiso 1 1 calc R U . . .
C65 C 0.8019(2) 0.47223(18) 0.2729(3) 0.0597(17) Uani 1 1 d . . . . .
H65A H 0.796291 0.451330 0.280894 0.072 Uiso 1 1 calc R U . . .
C66 C 0.9616(3) 0.4744(2) 0.5384(4) 0.097(3) Uani 1 1 d . . . . .
H66A H 0.947785 0.488353 0.546266 0.117 Uiso 1 1 calc R U . . .
C67 C 0.9983(4) 0.4846(3) 0.5525(5) 0.137(5) Uani 1 1 d . . . . .
H67A H 1.008570 0.505990 0.567136 0.164 Uiso 1 1 calc R U . . .
C68 C 1.0218(3) 0.4623(3) 0.5448(4) 0.122(4) Uani 1 1 d . . . . .
H68A H 1.048531 0.468050 0.557493 0.147 Uiso 1 1 calc R U . . .
C69 C 1.0047(2) 0.4329(2) 0.5189(3) 0.084(2) Uani 1 1 d . . . . .
H69A H 1.018322 0.418692 0.511129 0.101 Uiso 1 1 calc R U . . .
C70 C 0.9647(2) 0.4245(2) 0.5039(3) 0.080(2) Uani 1 1 d . . . . .
C71 C 0.9433(2) 0.39306(17) 0.4783(2) 0.0601(17) Uani 1 1 d . . . . .
C72 C 0.9538(2) 0.36425(18) 0.4652(3) 0.0654(19) Uani 1 1 d . . . . .
H72A H 0.978834 0.359372 0.471682 0.078 Uiso 1 1 calc R U . . .
C73 C 0.9187(2) 0.34386(17) 0.4400(2) 0.0586(17) Uani 1 1 d . . . . .
C74 C 0.9111(2) 0.31001(17) 0.4165(3) 0.0639(18) Uani 1 1 d . . . . .
C75 C 0.9403(2) 0.2844(2) 0.4387(3) 0.086(2) Uani 1 1 d . . . . .
H75A H 0.965234 0.287793 0.470064 0.104 Uiso 1 1 calc R U . . .
C76 C 0.9324(3) 0.2544(2) 0.4145(4) 0.098(3) Uani 1 1 d . . . . .
H76A H 0.951898 0.237016 0.428590 0.117 Uiso 1 1 calc R U . . .
C77 C 0.8939(3) 0.2498(2) 0.3674(3) 0.089(2) Uani 1 1 d . . . . .
H77A H 0.887983 0.228801 0.351261 0.107 Uiso 1 1 calc R U . . .
C78 C 0.8742(2) 0.30370(17) 0.3692(3) 0.0614(17) Uani 1 1 d . . . . .
H78A H 0.854600 0.321035 0.353872 0.074 Uiso 1 1 calc R U . . .
Fe3 Fe 0.61871(3) 0.25925(3) 0.25897(4) 0.0619(3) Uani 1 1 d . . . . .
N25 N 0.6327(2) 0.20519(17) 0.2799(2) 0.0783(17) Uani 1 1 d . . . . .
N26 N 0.64458(16) 0.24250(14) 0.2235(2) 0.0575(13) Uani 1 1 d . . . . .
N27 N 0.65244(16) 0.25527(13) 0.1936(2) 0.0548(13) Uani 1 1 d . . . . .
H27B H 0.649071 0.276377 0.184496 0.066 Uiso 1 1 calc R U . . .
N28 N 0.71487(17) 0.27257(15) 0.1269(2) 0.0630(14) Uani 1 1 d . . . . .
N29 N 0.55707(19) 0.24908(16) 0.1910(2) 0.0681(15) Uani 1 1 d . . . . .
N30 N 0.59799(17) 0.30744(14) 0.2220(2) 0.0599(14) Uani 1 1 d . . . . .
N31 N 0.61175(17) 0.34007(15) 0.2308(2) 0.0628(14) Uani 1 1 d . . . . .
H31A H 0.635839 0.346333 0.256265 0.075 Uiso 1 1 calc R U . . .
N32 N 0.63456(17) 0.44415(15) 0.2072(2) 0.0694(15) Uani 1 1 d . U . . .
N33 N 0.6009(2) 0.26863(19) 0.3070(3) 0.085(2) Uani 1 1 d . . . . .
N34 N 0.67380(18) 0.27493(15) 0.3285(2) 0.0643(15) Uani 1 1 d . . . . .
N35 N 0.71349(17) 0.27837(14) 0.3489(2) 0.0625(14) Uani 1 1 d . . . . .
H35A H 0.723288 0.276376 0.332542 0.075 Uiso 1 1 calc R U . . .
N36 N 0.83740(18) 0.31674(15) 0.4397(2) 0.0692(16) Uani 1 1 d . . . . .
C79 C 0.6280(3) 0.1876(3) 0.3097(4) 0.098(3) Uani 1 1 d . . . . .
H79A H 0.615564 0.198273 0.322163 0.117 Uiso 1 1 calc R U . . .
C80 C 0.6408(4) 0.1542(3) 0.3232(5) 0.129(4) Uani 1 1 d . . . . .
H80A H 0.638888 0.143065 0.346233 0.155 Uiso 1 1 calc R U . . .
C81 C 0.6557(4) 0.1380(3) 0.3029(5) 0.129(4) Uani 1 1 d . . . . .
H81A H 0.661209 0.114695 0.308347 0.155 Uiso 1 1 calc R U . . .
C82 C 0.6632(3) 0.1553(2) 0.2743(4) 0.093(3) Uani 1 1 d . . . . .
H82A H 0.676993 0.144895 0.263603 0.111 Uiso 1 1 calc R U . . .
C83 C 0.6498(2) 0.18902(18) 0.2612(3) 0.0634(18) Uani 1 1 d . . . . .
C84 C 0.65424(19) 0.20936(17) 0.2291(2) 0.0541(16) Uani 1 1 d . . . . .
C85 C 0.6676(2) 0.20081(18) 0.2011(3) 0.0627(17) Uani 1 1 d . . . . .
H85A H 0.675511 0.179286 0.198021 0.075 Uiso 1 1 calc R U . . .
C86 C 0.66657(19) 0.23038(17) 0.1792(2) 0.0572(17) Uani 1 1 d . . . . .
C87 C 0.67791(19) 0.23776(16) 0.1453(2) 0.0537(16) Uani 1 1 d . . . . .
C88 C 0.6670(2) 0.21595(19) 0.1070(3) 0.0674(19) Uani 1 1 d . . . . .
H88A H 0.651061 0.196720 0.100508 0.081 Uiso 1 1 calc R U . . .
C89 C 0.6795(3) 0.2226(2) 0.0791(3) 0.078(2) Uani 1 1 d . . . . .
H89A H 0.671957 0.208310 0.052568 0.093 Uiso 1 1 calc R U . . .
C90 C 0.7036(2) 0.2508(2) 0.0905(3) 0.077(2) Uani 1 1 d . . . . .
H90A H 0.712701 0.254820 0.071435 0.092 Uiso 1 1 calc R U . . .
C91 C 0.7018(2) 0.26566(17) 0.1540(2) 0.0576(16) Uani 1 1 d . . . . .
H91A H 0.709216 0.280449 0.179968 0.069 Uiso 1 1 calc R U . . .
C92 C 0.5385(3) 0.2199(3) 0.1741(4) 0.102(3) Uani 1 1 d . . . . .
H92A H 0.551009 0.200930 0.194937 0.122 Uiso 1 1 calc R U . . .
C93 C 0.5018(3) 0.2149(3) 0.1277(4) 0.110(3) Uani 1 1 d . . . . .
H93A H 0.490479 0.193084 0.117329 0.132 Uiso 1 1 calc R U . . .
C94 C 0.4821(3) 0.2424(3) 0.0971(4) 0.108(3) Uani 1 1 d . . . . .
H94A H 0.456670 0.239822 0.065916 0.130 Uiso 1 1 calc R U . . .
C95 C 0.5006(2) 0.2741(2) 0.1132(3) 0.080(2) Uani 1 1 d . . . . .
H95A H 0.488287 0.293587 0.093448 0.096 Uiso 1 1 calc R U . . .
C96 C 0.5384(2) 0.2757(2) 0.1603(3) 0.073(2) Uani 1 1 d . . . . .
C97 C 0.56027(19) 0.30877(18) 0.1794(3) 0.0617(17) Uani 1 1 d . . . . .
C98 C 0.5494(2) 0.3412(2) 0.1608(3) 0.0682(19) Uani 1 1 d . . . . .
H98A H 0.524619 0.348418 0.131538 0.082 Uiso 1 1 calc R U . . .
C99 C 0.5837(2) 0.36130(19) 0.1954(3) 0.0623(18) Uani 1 1 d . . . . .
C100 C 0.5910(2) 0.39858(18) 0.1966(3) 0.0610(17) Uani 1 1 d . . . . .
C101 C 0.5600(3) 0.4221(2) 0.1824(4) 0.087(2) Uani 1 1 d . . . . .
H10B H 0.534767 0.414930 0.173578 0.104 Uiso 1 1 calc R U . . .
C102 C 0.5678(3) 0.4559(2) 0.1819(4) 0.093(3) Uani 1 1 d . . . . .
H10C H 0.548191 0.472236 0.173883 0.112 Uiso 1 1 calc R U . . .
C103 C 0.6051(3) 0.4661(2) 0.1934(3) 0.079(2) Uani 1 1 d . U . . .
H10D H 0.609394 0.489183 0.191304 0.095 Uiso 1 1 calc R U . . .
C104 C 0.6277(2) 0.41129(18) 0.2085(3) 0.0612(17) Uani 1 1 d . . . . .
H10E H 0.648547 0.395801 0.217964 0.073 Uiso 1 1 calc R U . . .
C105 C 0.5617(3) 0.2665(3) 0.2921(5) 0.126(4) Uani 1 1 d . . . . .
H10F H 0.539912 0.261084 0.259101 0.152 Uiso 1 1 calc R U . . .
C106 C 0.5551(3) 0.2730(4) 0.3287(5) 0.140(5) Uani 1 1 d . . . . .
H10G H 0.528972 0.269713 0.319912 0.168 Uiso 1 1 calc R U . . .
C107 C 0.5854(4) 0.2836(4) 0.3751(5) 0.138(5) Uani 1 1 d . . . . .
H10H H 0.580210 0.288844 0.397760 0.165 Uiso 1 1 calc R U . . .
C108 C 0.6240(3) 0.2866(3) 0.3886(4) 0.108(3) Uani 1 1 d . . . . .
H10I H 0.645557 0.293563 0.420897 0.129 Uiso 1 1 calc R U . . .
C109 C 0.6311(3) 0.2795(2) 0.3546(3) 0.080(2) Uani 1 1 d . . . . .
C110 C 0.6711(2) 0.2805(2) 0.3654(3) 0.071(2) Uani 1 1 d . . . . .
C111 C 0.7085(3) 0.28751(19) 0.4093(3) 0.072(2) Uani 1 1 d . . . . .
H11C H 0.714412 0.292636 0.440154 0.086 Uiso 1 1 calc R U . . .
C112 C 0.7361(2) 0.28527(18) 0.3978(3) 0.0681(19) Uani 1 1 d . . . . .
C113 C 0.7809(2) 0.29036(18) 0.4298(3) 0.0663(18) Uani 1 1 d . . . . .
C114 C 0.8062(3) 0.2778(3) 0.4781(3) 0.096(3) Uani 1 1 d . . . . .
H11D H 0.796076 0.264538 0.491375 0.115 Uiso 1 1 calc R U . . .
C115 C 0.8472(3) 0.2857(3) 0.5056(4) 0.106(3) Uani 1 1 d . . . . .
H11E H 0.865348 0.277987 0.538488 0.127 Uiso 1 1 calc R U . . .
C116 C 0.8609(3) 0.3039(2) 0.4864(4) 0.089(2) Uani 1 1 d . . . . .
H11F H 0.888921 0.308257 0.506271 0.106 Uiso 1 1 calc R U . . .
C117 C 0.7980(2) 0.30976(19) 0.4120(3) 0.0667(19) Uani 1 1 d . . . . .
H11G H 0.780946 0.318042 0.379262 0.080 Uiso 1 1 calc R U . . .
Fe4 Fe 0.85174(3) 0.26904(2) 0.19535(4) 0.0646(3) Uani 1 1 d . . . . .
N37 N 0.8232(2) 0.23416(16) 0.1394(3) 0.0891(17) Uani 1 1 d . U . . .
N38 N 0.81741(16) 0.24601(13) 0.2098(2) 0.0574(14) Uani 1 1 d . . . . .
N39 N 0.81205(15) 0.24766(12) 0.2457(2) 0.0523(13) Uani 1 1 d . . . . .
H39B H 0.822228 0.263277 0.268365 0.063 Uiso 1 1 calc R U . . .
N40 N 0.75408(17) 0.24275(15) 0.3184(2) 0.0634(14) Uani 1 1 d . . . . .
N41 N 0.8821(2) 0.29029(16) 0.1722(3) 0.0776(19) Uani 1 1 d . . . . .
N42 N 0.81158(17) 0.30305(14) 0.1491(2) 0.0607(14) Uani 1 1 d . . . . .
N43 N 0.77325(17) 0.31281(13) 0.1310(2) 0.0591(14) Uani 1 1 d . . . . .
H43B H 0.760574 0.305666 0.142460 0.071 Uiso 1 1 calc R U . . .
N44 N 0.66547(19) 0.37450(14) 0.0716(2) 0.0639(15) Uani 1 1 d . . . . .
N45 N 0.8978(2) 0.23769(14) 0.2457(3) 0.0889(17) Uani 1 1 d . U . . .
N46 N 0.88181(15) 0.29909(12) 0.2547(2) 0.0561(14) Uani 1 1 d . . . . .
N47 N 0.87932(15) 0.33122(12) 0.2662(2) 0.0538(13) Uani 1 1 d . . . . .
H47A H 0.858839 0.344672 0.246822 0.065 Uiso 1 1 calc R U . . .
N48 N 0.89067(16) 0.41909(13) 0.3540(2) 0.0600(14) Uani 1 1 d . . . . .
C118 C 0.8238(4) 0.2327(3) 0.1003(5) 0.120(3) Uani 1 1 d . U . . .
H11H H 0.841969 0.246635 0.099822 0.144 Uiso 1 1 calc R U . . .
C119 C 0.7972(4) 0.2100(3) 0.0586(5) 0.135(3) Uani 1 1 d . U . . .
H11I H 0.797003 0.210442 0.030804 0.161 Uiso 1 1 calc R U . . .
C120 C 0.7727(4) 0.1886(3) 0.0601(5) 0.128(3) Uani 1 1 d . U . . .
H12B H 0.755271 0.173877 0.033319 0.154 Uiso 1 1 calc R U . . .
C121 C 0.7736(4) 0.1883(3) 0.1026(5) 0.115(2) Uani 1 1 d . U . . .
H12C H 0.758420 0.172180 0.105406 0.138 Uiso 1 1 calc R U . . .
C122 C 0.7978(3) 0.2129(2) 0.1413(4) 0.095(2) Uani 1 1 d . U . . .
C123 C 0.7972(2) 0.21885(16) 0.1827(3) 0.0631(18) Uani 1 1 d . . . . .
C124 C 0.7790(2) 0.20221(17) 0.2016(3) 0.0662(18) Uani 1 1 d . . . . .
H12D H 0.763599 0.182147 0.189742 0.079 Uiso 1 1 calc R U . . .
C125 C 0.78863(19) 0.22154(16) 0.2410(2) 0.0531(16) Uani 1 1 d . . . . .
C126 C 0.77771(18) 0.21720(16) 0.2752(2) 0.0552(16) Uani 1 1 d . . . . .
C127 C 0.7759(2) 0.18431(18) 0.2902(3) 0.070(2) Uani 1 1 d . . . . .
H12E H 0.782536 0.164959 0.280305 0.084 Uiso 1 1 calc R U . . .
C128 C 0.7638(3) 0.1821(2) 0.3206(3) 0.084(2) Uani 1 1 d . . . . .
H12F H 0.762547 0.160859 0.332186 0.101 Uiso 1 1 calc R U . . .
C129 C 0.7534(2) 0.2120(2) 0.3339(3) 0.075(2) Uani 1 1 d . . . . .
H12G H 0.745559 0.209985 0.354606 0.090 Uiso 1 1 calc R U . . .
C130 C 0.7667(2) 0.24584(17) 0.2899(3) 0.0590(17) Uani 1 1 d . . . . .
H13B H 0.768114 0.267523 0.279563 0.071 Uiso 1 1 calc R U . . .
C131 C 0.9209(3) 0.2820(2) 0.1899(4) 0.099(3) Uani 1 1 d . . . . .
H13C H 0.935693 0.265910 0.215467 0.119 Uiso 1 1 calc R U . . .
C132 C 0.9387(4) 0.2974(3) 0.1700(6) 0.120(4) Uani 1 1 d . . . . .
H13D H 0.965236 0.291538 0.181923 0.144 Uiso 1 1 calc R U . . .
C133 C 0.9167(4) 0.3217(3) 0.1322(6) 0.140(5) Uani 1 1 d . . . . .
H13E H 0.927935 0.331330 0.117710 0.167 Uiso 1 1 calc R U . . .
C134 C 0.8776(3) 0.3316(2) 0.1159(5) 0.104(3) Uani 1 1 d . . . . .
H13F H 0.863136 0.348850 0.092085 0.124 Uiso 1 1 calc R U . . .
C135 C 0.8609(3) 0.3150(2) 0.1364(4) 0.080(2) Uani 1 1 d . . . . .
C136 C 0.8202(3) 0.32097(18) 0.1220(3) 0.068(2) Uani 1 1 d . . . . .
C137 C 0.7877(3) 0.34151(18) 0.0866(3) 0.074(2) Uani 1 1 d . . . . .
H13G H 0.786466 0.356184 0.063891 0.089 Uiso 1 1 calc R U . . .
C138 C 0.7571(2) 0.33550(17) 0.0921(3) 0.0614(18) Uani 1 1 d . . . . .
C139 C 0.7160(2) 0.34993(16) 0.0665(3) 0.0598(17) Uani 1 1 d . . . . .
C140 C 0.6907(3) 0.3546(2) 0.0152(3) 0.075(2) Uani 1 1 d . . . . .
H14B H 0.699611 0.348491 -0.003501 0.090 Uiso 1 1 calc R U . . .
C141 C 0.6525(3) 0.3681(2) -0.0078(4) 0.094(3) Uani 1 1 d . . . . .
H14C H 0.634922 0.370787 -0.042457 0.113 Uiso 1 1 calc R U . . .
C142 C 0.6401(2) 0.3778(2) 0.0207(3) 0.076(2) Uani 1 1 d . . . . .
H14D H 0.613841 0.386663 0.004733 0.091 Uiso 1 1 calc R U . . .
C143 C 0.7021(2) 0.36028(16) 0.0934(3) 0.0591(17) Uani 1 1 d . . . . .
H14E H 0.719171 0.357135 0.127977 0.071 Uiso 1 1 calc R U . . .
C144 C 0.9016(3) 0.20389(19) 0.2378(5) 0.105(2) Uani 1 1 d . U . . .
H14F H 0.883541 0.193977 0.206318 0.126 Uiso 1 1 calc R U . . .
C145 C 0.9329(4) 0.1851(2) 0.2779(6) 0.127(3) Uani 1 1 d . U . . .
H14G H 0.933733 0.161778 0.272922 0.152 Uiso 1 1 calc R U . . .
C146 C 0.9615(4) 0.1974(3) 0.3226(6) 0.130(3) Uani 1 1 d . U . . .
H14H H 0.982220 0.183421 0.348086 0.156 Uiso 1 1 calc R U . . .
C147 C 0.9598(3) 0.2336(2) 0.3310(5) 0.115(3) Uani 1 1 d . U . . .
H14I H 0.979986 0.244173 0.361271 0.138 Uiso 1 1 calc R U . . .
C148 C 0.9261(3) 0.25195(19) 0.2910(4) 0.090(2) Uani 1 1 d . U . . .
C149 C 0.9181(2) 0.28689(18) 0.2948(3) 0.070(2) Uani 1 1 d . . . . .
C150 C 0.9389(2) 0.31151(18) 0.3325(3) 0.069(2) Uani 1 1 d . . . . .
H15C H 0.964122 0.309289 0.363994 0.083 Uiso 1 1 calc R U . . .
C151 C 0.91363(18) 0.33992(16) 0.3128(3) 0.0551(16) Uani 1 1 d . . . . .
C152 C 0.91855(18) 0.37351(16) 0.3354(2) 0.0521(15) Uani 1 1 d . . . . .
C153 C 0.9564(2) 0.3891(2) 0.3639(3) 0.076(2) Uani 1 1 d . . . . .
H15D H 0.978767 0.378929 0.367840 0.091 Uiso 1 1 calc R U . . .
C154 C 0.9608(3) 0.4202(2) 0.3865(4) 0.091(3) Uani 1 1 d . . . . .
H15E H 0.985934 0.431502 0.405485 0.109 Uiso 1 1 calc R U . . .
C155 C 0.9276(2) 0.4338(2) 0.3804(3) 0.075(2) Uani 1 1 d . . . . .
H15F H 0.930811 0.454782 0.395670 0.090 Uiso 1 1 calc R U . . .
C156 C 0.8868(2) 0.38959(17) 0.3314(2) 0.0579(17) Uani 1 1 d . . . . .
H15G H 0.861081 0.379252 0.311724 0.069 Uiso 1 1 calc R U . . .
Fe5 Fe 0.75095(2) 0.36181(2) 0.25848(3) 0.0483(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78402(5) 0.33191(4) 0.23819(7) 0.0621(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71784(5) 0.40367(4) 0.20491(6) 0.0632(4) Uani 1 1 d . . . . .
Cl3 Cl 0.79543(5) 0.38346(4) 0.33376(6) 0.0657(5) Uani 1 1 d . . . . .
Cl4 Cl 0.70778(5) 0.32887(5) 0.25823(7) 0.0680(5) Uani 1 1 d . . . . .
Fe6 Fe 1.000000 0.39236(7) 0.250000 0.1175(7) Uani 1 2 d S T P . .
Cl5 Cl 1.02881(10) 0.36047(11) 0.22678(15) 0.1481(13) Uani 1 1 d . . . . .
Cl6 Cl 0.95273(11) 0.42379(15) 0.18679(19) 0.198(2) Uani 1 1 d . . . . .
F1 F 0.7968(2) 0.58306(12) 0.3333(2) 0.1218(18) Uani 1 1 d D U . . .
F2 F 0.7990(2) 0.64119(13) 0.3356(3) 0.147(2) Uani 1 1 d D U . . .
F3 F 0.7888(3) 0.61283(16) 0.2700(3) 0.167(3) Uani 1 1 d D U . . .
F4 F 0.7421(2) 0.6136(2) 0.2816(4) 0.198(3) Uani 1 1 d D U . . .
B1 B 0.7857(3) 0.6132(2) 0.3082(4) 0.0976(19) Uani 1 1 d D U . . .
F5 F 0.5854(3) 0.5855(3) -0.0215(4) 0.250(5) Uani 1 1 d D U . . .
F6 F 0.5263(3) 0.5606(2) -0.0656(4) 0.209(4) Uani 1 1 d D U . . .
F7 F 0.5444(5) 0.5915(4) -0.1016(5) 0.321(6) Uani 1 1 d D U . . .
F8 F 0.5291(3) 0.6137(3) -0.0563(6) 0.285(6) Uani 1 1 d D U . . .
B2 B 0.5466(4) 0.5871(4) -0.0603(5) 0.188(4) Uani 1 1 d D U . . .
F9 F 0.8118(3) 0.6000(2) 0.5281(3) 0.181(3) Uani 1 1 d D U . . .
F10 F 0.7444(3) 0.6084(2) 0.4835(4) 0.208(4) Uani 1 1 d D U . . .
F11 F 0.7665(3) 0.5560(2) 0.4915(4) 0.211(4) Uani 1 1 d D U . . .
F12 F 0.7708(3) 0.5902(3) 0.4454(3) 0.225(4) Uani 1 1 d D U . . .
B3 B 0.7729(4) 0.5903(3) 0.4866(4) 0.146(3) Uani 1 1 d D U . . .
F13 F 0.7408(4) 0.1820(4) 0.4083(4) 0.313(7) Uani 1 1 d D U . . .
F14 F 0.7171(4) 0.1761(3) 0.4509(5) 0.257(5) Uani 1 1 d D U . . .
F15 F 0.7784(4) 0.1925(4) 0.4879(4) 0.285(5) Uani 1 1 d D U . . .
F16 F 0.7598(5) 0.1405(3) 0.4591(5) 0.291(5) Uani 1 1 d D U . . .
B4 B 0.7489(5) 0.1736(4) 0.4508(5) 0.217(5) Uani 1 1 d D U . . .
F17 F 1.0435(4) 0.2842(4) 0.5053(6) 0.315(6) Uani 1 1 d D U . . .
F18 F 1.0287(3) 0.2870(4) 0.4312(5) 0.326(8) Uani 1 1 d D U . . .
F19 F 1.0868(2) 0.3081(2) 0.4964(4) 0.212(4) Uani 1 1 d D U . . .
F20 F 1.0276(3) 0.3340(3) 0.4664(4) 0.223(4) Uani 1 1 d D U . . .
B5 B 1.0467(4) 0.3042(4) 0.4747(6) 0.204(5) Uani 1 1 d D U . . .
F21 F 0.4763(3) 0.1620(3) 0.2526(3) 0.190(3) Uani 1 1 d . U . . .
F22 F 0.5230(4) 0.2018(2) 0.2925(3) 0.227(5) Uani 1 1 d . U . . .
B6 B 0.500000 0.1839(6) 0.250000 0.131(4) Uani 1 2 d S TU P . .
F23 F 0.5388(4) 0.4036(3) -0.0498(5) 0.258(5) Uani 1 1 d D U . . .
F24 F 0.4832(5) 0.3871(5) -0.1169(6) 0.362(8) Uani 1 1 d D U . . .
F25 F 0.5309(6) 0.3527(3) -0.0721(6) 0.363(9) Uani 1 1 d D U . . .
F26 F 0.5360(6) 0.3885(5) -0.1127(7) 0.381(8) Uani 1 1 d D U . . .
B7 B 0.5218(5) 0.3837(4) -0.0880(6) 0.288(7) Uani 1 1 d D U . . .
O1S O 0.8555(3) 0.2238(3) 0.0256(4) 0.175(4) Uani 1 1 d D U . . .
C1S C 0.8895(4) 0.2208(4) 0.0376(7) 0.162(4) Uani 1 1 d D U . . .
C2S C 0.8962(4) 0.2116(4) -0.0002(5) 0.152(4) Uani 1 1 d D U . . .
H2SA H 0.925151 0.210335 0.015989 0.228 Uiso 1 1 calc R U . . .
H2SB H 0.883750 0.189830 -0.014952 0.228 Uiso 1 1 calc R U . . .
H2SC H 0.884049 0.228806 -0.025969 0.228 Uiso 1 1 calc R U . . .
C3S C 0.9251(5) 0.2267(6) 0.0863(6) 0.256(9) Uani 1 1 d D U . . .
H3SA H 0.948770 0.222773 0.087507 0.384 Uiso 1 1 calc R U . . .
H3SB H 0.925235 0.249910 0.095775 0.384 Uiso 1 1 calc R U . . .
H3SC H 0.925721 0.211346 0.109152 0.384 Uiso 1 1 calc R U . . .
O2S O 1.0688(4) 0.4334(3) 0.4900(5) 0.210(5) Uani 1 1 d D U . . .
C4S C 1.0892(5) 0.4099(4) 0.4926(7) 0.161(4) Uani 1 1 d D U . . .
C5S C 1.0815(5) 0.3985(4) 0.4461(5) 0.175(5) Uani 1 1 d D U . . .
H5SA H 1.099446 0.379832 0.453041 0.262 Uiso 1 1 calc R U . . .
H5SB H 1.053433 0.391158 0.422852 0.262 Uiso 1 1 calc R U . . .
H5SC H 1.086382 0.417162 0.431679 0.262 Uiso 1 1 calc R U . . .
C6S C 1.1208(5) 0.3947(5) 0.5393(6) 0.226(7) Uani 1 1 d D U . . .
H6SA H 1.133488 0.376578 0.533874 0.339 Uiso 1 1 calc R U . . .
H6SB H 1.141057 0.411762 0.560771 0.339 Uiso 1 1 calc R U . . .
H6SC H 1.109309 0.385682 0.554864 0.339 Uiso 1 1 calc R U . . .
O3S O 1.0353(6) 0.3679(6) 0.6241(9) 0.356(10) Uani 1 1 d D U . . .
C7S C 1.0659(7) 0.3681(10) 0.6274(10) 0.326(11) Uani 1 1 d D U . . .
C8S C 1.0687(8) 0.3352(7) 0.6036(11) 0.341(12) Uani 1 1 d D U . . .
H8SA H 1.093533 0.335789 0.606615 0.512 Uiso 1 1 calc R U . . .
H8SB H 1.068895 0.315401 0.620663 0.512 Uiso 1 1 calc R U . . .
H8SC H 1.045472 0.334134 0.568771 0.512 Uiso 1 1 calc R U . . .
C9S C 1.0928(6) 0.3944(6) 0.6450(11) 0.374(14) Uani 1 1 d D U . . .
H9SA H 1.114908 0.388265 0.643907 0.562 Uiso 1 1 calc R U . . .
H9SB H 1.079036 0.414301 0.624578 0.562 Uiso 1 1 calc R U . . .
H9SC H 1.103572 0.399307 0.678999 0.562 Uiso 1 1 calc R U . . .
O4S O 0.4127(4) 0.2904(4) 0.0152(5) 0.289(9) Uani 1 1 d D U . . .
C10S C 0.3835(5) 0.3051(5) -0.0156(6) 0.264(9) Uani 1 1 d D U . . .
C11S C 0.3695(7) 0.3365(5) -0.0074(9) 0.288(11) Uani 1 1 d D U . . .
H11J H 0.344645 0.344010 -0.038537 0.433 Uiso 1 1 calc R U . . .
H11K H 0.364449 0.332485 0.016566 0.433 Uiso 1 1 calc R U . . .
H11L H 0.390221 0.353869 0.005106 0.433 Uiso 1 1 calc R U . . .
C12S C 0.3545(7) 0.2887(6) -0.0662(6) 0.330(14) Uani 1 1 d D U . . .
H12H H 0.331781 0.303862 -0.087885 0.495 Uiso 1 1 calc R U . . .
H12I H 0.368583 0.284330 -0.080303 0.495 Uiso 1 1 calc R U . . .
H12J H 0.344523 0.267553 -0.062760 0.495 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
B B 0.0017 0.0007
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0065 0.0035
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Fe1 N2 97.6(2) . . ?
N10 Fe1 N1 91.7(2) . . ?
N2 Fe1 N1 80.0(2) . . ?
N10 Fe1 N6 95.8(2) . . ?
N2 Fe1 N6 96.5(2) . . ?
N1 Fe1 N6 172.1(2) . . ?
N10 Fe1 N5 171.1(2) . . ?
N2 Fe1 N5 90.3(2) . . ?
N1 Fe1 N5 93.7(2) . . ?
N6 Fe1 N5 79.2(2) . . ?
N10 Fe1 N9 79.8(2) . . ?
N2 Fe1 N9 172.9(2) . . ?
N1 Fe1 N9 93.4(2) . . ?
N6 Fe1 N9 90.3(2) . . ?
N5 Fe1 N9 92.8(2) . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Fe1 128.0(6) . . ?
C5 N1 Fe1 114.7(4) . . ?
C6 N2 N3 106.3(5) . . ?
C6 N2 Fe1 115.2(4) . . ?
N3 N2 Fe1 138.2(4) . . ?
C8 N3 N2 110.7(5) . . ?
C8 N3 H3B 124.7 . . ?
N2 N3 H3B 124.7 . . ?
C12 N4 C13 117.4(6) . . ?
C14 N5 C18 117.3(6) . . ?
C14 N5 Fe1 126.8(5) . . ?
C18 N5 Fe1 116.0(4) . . ?
C19 N6 N7 106.3(5) . . ?
C19 N6 Fe1 115.9(4) . . ?
N7 N6 Fe1 137.2(4) . . ?
C21 N7 N6 110.0(5) . . ?
C21 N7 H7B 125.0 . . ?
N6 N7 H7B 125.0 . . ?
C25 N8 C26 116.4(6) . . ?
C27 N9 C31 118.8(6) . . ?
C27 N9 Fe1 126.9(5) . . ?
C31 N9 Fe1 114.3(4) . . ?
N11 N10 C32 105.6(5) . . ?
N11 N10 Fe1 138.3(4) . . ?
C32 N10 Fe1 115.8(4) . . ?
N10 N11 C34 111.3(5) . . ?
N10 N11 H11B 124.3 . . ?
C34 N11 H11B 124.3 . . ?
C38 N12 C39 117.1(6) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 116.5(9) . . ?
C5 C4 H4A 121.7 . . ?
C3 C4 H4A 121.7 . . ?
N1 C5 C4 124.1(7) . . ?
N1 C5 C6 113.7(6) . . ?
C4 C5 C6 122.2(8) . . ?
N2 C6 C7 110.2(6) . . ?
N2 C6 C5 116.1(6) . . ?
C7 C6 C5 133.6(6) . . ?
C8 C7 C6 104.3(6) . . ?
C8 C7 H7A 127.8 . . ?
C6 C7 H7A 127.8 . . ?
N3 C8 C7 108.4(6) . . ?
N3 C8 C9 121.1(6) . . ?
C7 C8 C9 130.4(7) . . ?
C13 C9 C10 116.9(7) . . ?
C13 C9 C8 123.2(6) . . ?
C10 C9 C8 119.7(6) . . ?
C11 C10 C9 118.8(8) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 118.7(8) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N4 C12 C11 123.9(8) . . ?
N4 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
N4 C13 C9 124.1(6) . . ?
N4 C13 H13A 117.9 . . ?
C9 C13 H13A 117.9 . . ?
N5 C14 C15 122.2(8) . . ?
N5 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.5(8) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 117.1(8) . . ?
C18 C17 H17A 121.5 . . ?
C16 C17 H17A 121.5 . . ?
N5 C18 C17 123.7(7) . . ?
N5 C18 C19 113.1(6) . . ?
C17 C18 C19 123.2(6) . . ?
N6 C19 C20 110.9(5) . . ?
N6 C19 C18 115.2(5) . . ?
C20 C19 C18 133.8(6) . . ?
C21 C20 C19 103.9(6) . . ?
C21 C20 H20A 128.1 . . ?
C19 C20 H20A 128.1 . . ?
N7 C21 C20 108.9(5) . . ?
N7 C21 C22 122.3(6) . . ?
C20 C21 C22 128.7(6) . . ?
C26 C22 C23 118.4(6) . . ?
C26 C22 C21 121.9(6) . . ?
C23 C22 C21 119.6(6) . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
N8 C25 C24 123.6(7) . . ?
N8 C25 H25A 118.2 . . ?
C24 C25 H25A 118.2 . . ?
N8 C26 C22 124.0(6) . . ?
N8 C26 H26A 118.0 . . ?
C22 C26 H26A 118.0 . . ?
N9 C27 C28 121.7(7) . . ?
N9 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 118.5(8) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C31 119.3(8) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
N9 C31 C30 121.5(6) . . ?
N9 C31 C32 114.4(6) . . ?
C30 C31 C32 124.1(6) . . ?
N10 C32 C33 111.4(6) . . ?
N10 C32 C31 115.4(6) . . ?
C33 C32 C31 133.2(6) . . ?
C32 C33 C34 105.3(6) . . ?
C32 C33 H33A 127.3 . . ?
C34 C33 H33A 127.3 . . ?
N11 C34 C33 106.4(6) . . ?
N11 C34 C35 122.6(6) . . ?
C33 C34 C35 130.9(6) . . ?
C39 C35 C36 115.6(6) . . ?
C39 C35 C34 122.9(6) . . ?
C36 C35 C34 121.3(6) . . ?
C37 C36 C35 120.7(7) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 117.7(7) . . ?
C36 C37 H37A 121.2 . . ?
C38 C37 H37A 121.2 . . ?
N12 C38 C37 124.6(7) . . ?
N12 C38 H38A 117.7 . . ?
C37 C38 H38A 117.7 . . ?
N12 C39 C35 124.3(6) . . ?
N12 C39 H39A 117.9 . . ?
C35 C39 H39A 117.9 . . ?
N18 Fe2 N22 98.3(2) . . ?
N18 Fe2 N14 95.4(2) . . ?
N22 Fe2 N14 97.3(2) . . ?
N18 Fe2 N21 91.1(2) . . ?
N22 Fe2 N21 80.4(3) . . ?
N14 Fe2 N21 173.4(3) . . ?
N18 Fe2 N13 171.5(2) . . ?
N22 Fe2 N13 89.2(2) . . ?
N14 Fe2 N13 79.5(2) . . ?
N21 Fe2 N13 94.2(3) . . ?
N18 Fe2 N17 80.1(2) . . ?
N22 Fe2 N17 172.7(2) . . ?
N14 Fe2 N17 90.0(2) . . ?
N21 Fe2 N17 92.6(3) . . ?
N13 Fe2 N17 93.0(3) . . ?
C44 N13 C40 118.5(7) . . ?
C44 N13 Fe2 115.4(5) . . ?
C40 N13 Fe2 126.1(7) . . ?
N15 N14 C45 102.8(5) . . ?
N15 N14 Fe2 140.0(4) . . ?
C45 N14 Fe2 117.0(4) . . ?
N14 N15 C47 112.0(5) . . ?
N14 N15 H15B 124.0 . . ?
C47 N15 H15B 124.0 . . ?
C51 N16 C52 117.4(7) . . ?
C53 N17 C57 118.7(7) . . ?
C53 N17 Fe2 127.7(6) . . ?
C57 N17 Fe2 113.6(5) . . ?
N19 N18 C58 105.3(5) . . ?
N19 N18 Fe2 137.0(4) . . ?
C58 N18 Fe2 117.1(4) . . ?
N18 N19 C60 111.8(5) . . ?
N18 N19 H19A 124.1 . . ?
C60 N19 H19A 124.1 . . ?
C65 N20 C64 117.8(6) . . ?
C66 N21 C70 118.4(7) . . ?
C66 N21 Fe2 127.9(6) . . ?
C70 N21 Fe2 113.7(5) . . ?
C71 N22 N23 105.1(5) . . ?
C71 N22 Fe2 116.3(4) . . ?
N23 N22 Fe2 137.7(5) . . ?
N22 N23 C73 112.8(5) . . ?
N22 N23 H23B 123.6 . . ?
C73 N23 H23B 123.6 . . ?
C78 N24 C77 117.8(6) . . ?
N13 C40 C41 118.6(10) . . ?
N13 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C42 C41 C40 121.1(9) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C41 117.4(10) . . ?
C43 C42 H42A 121.3 . . ?
C41 C42 H42A 121.3 . . ?
C42 C43 C44 121.4(11) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
N13 C44 C43 122.9(8) . . ?
N13 C44 C45 114.7(7) . . ?
C43 C44 C45 122.4(9) . . ?
N14 C45 C46 113.0(6) . . ?
N14 C45 C44 113.2(7) . . ?
C46 C45 C44 133.8(7) . . ?
C47 C46 C45 105.0(7) . . ?
C47 C46 H46A 127.5 . . ?
C45 C46 H46A 127.5 . . ?
N15 C47 C46 107.1(7) . . ?
N15 C47 C48 124.2(6) . . ?
C46 C47 C48 128.6(7) . . ?
C49 C48 C52 118.1(7) . . ?
C49 C48 C47 120.5(7) . . ?
C52 C48 C47 121.2(6) . . ?
C48 C49 C50 118.3(8) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
C51 C50 C49 118.9(7) . . ?
C51 C50 H50A 120.5 . . ?
C49 C50 H50A 120.5 . . ?
N16 C51 C50 124.0(8) . . ?
N16 C51 H51A 118.0 . . ?
C50 C51 H51A 118.0 . . ?
N16 C52 C48 123.2(6) . . ?
N16 C52 H52A 118.4 . . ?
C48 C52 H52A 118.4 . . ?
N17 C53 C54 122.3(9) . . ?
N17 C53 H53A 118.8 . . ?
C54 C53 H53A 118.8 . . ?
C55 C54 C53 120.1(9) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 119.5(9) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C57 C56 C55 118.3(9) . . ?
C57 C56 H56A 120.9 . . ?
C55 C56 H56A 120.9 . . ?
C56 C57 N17 121.0(7) . . ?
C56 C57 C58 125.3(8) . . ?
N17 C57 C58 113.7(6) . . ?
N18 C58 C59 111.5(6) . . ?
N18 C58 C57 115.0(6) . . ?
C59 C58 C57 133.5(6) . . ?
C60 C59 C58 105.3(6) . . ?
C60 C59 H59A 127.4 . . ?
C58 C59 H59A 127.4 . . ?
N19 C60 C59 106.1(6) . . ?
N19 C60 C61 123.1(6) . . ?
C59 C60 C61 130.8(6) . . ?
C62 C61 C65 117.7(7) . . ?
C62 C61 C60 121.4(6) . . ?
C65 C61 C60 120.7(6) . . ?
C61 C62 C63 120.8(7) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 117.3(7) . . ?
C64 C63 H63A 121.4 . . ?
C62 C63 H63A 121.4 . . ?
N20 C64 C63 123.0(7) . . ?
N20 C64 H64A 118.5 . . ?
C63 C64 H64A 118.5 . . ?
N20 C65 C61 123.3(6) . . ?
N20 C65 H65A 118.3 . . ?
C61 C65 H65A 118.3 . . ?
N21 C66 C67 123.2(10) . . ?
N21 C66 H66A 118.4 . . ?
C67 C66 H66A 118.4 . . ?
C66 C67 C68 119.6(10) . . ?
C66 C67 H67A 120.2 . . ?
C68 C67 H67A 120.2 . . ?
C69 C68 C67 119.3(10) . . ?
C69 C68 H68A 120.4 . . ?
C67 C68 H68A 120.4 . . ?
C68 C69 C70 117.1(10) . . ?
C68 C69 H69A 121.4 . . ?
C70 C69 H69A 121.4 . . ?
N21 C70 C69 122.1(7) . . ?
N21 C70 C71 114.4(7) . . ?
C69 C70 C71 123.5(8) . . ?
N22 C71 C72 111.6(6) . . ?
N22 C71 C70 114.5(7) . . ?
C72 C71 C70 133.9(7) . . ?
C71 C72 C73 104.7(6) . . ?
C71 C72 H72A 127.6 . . ?
C73 C72 H72A 127.6 . . ?
N23 C73 C72 105.8(6) . . ?
N23 C73 C74 124.2(6) . . ?
C72 C73 C74 130.1(6) . . ?
C75 C74 C78 118.0(7) . . ?
C75 C74 C73 121.9(7) . . ?
C78 C74 C73 119.9(6) . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C75 C76 C77 118.8(8) . . ?
C75 C76 H76A 120.6 . . ?
C77 C76 H76A 120.6 . . ?
N24 C77 C76 122.4(8) . . ?
N24 C77 H77A 118.8 . . ?
C76 C77 H77A 118.8 . . ?
N24 C78 C74 123.4(6) . . ?
N24 C78 H78A 118.3 . . ?
C74 C78 H78A 118.3 . . ?
N26 Fe3 N34 98.3(2) . . ?
N26 Fe3 N30 96.0(2) . . ?
N34 Fe3 N30 99.6(2) . . ?
N26 Fe3 N33 168.1(3) . . ?
N34 Fe3 N33 75.4(2) . . ?
N30 Fe3 N33 95.1(3) . . ?
N26 Fe3 N29 90.8(2) . . ?
N34 Fe3 N29 170.1(2) . . ?
N30 Fe3 N29 75.7(2) . . ?
N33 Fe3 N29 96.2(3) . . ?
N26 Fe3 N25 76.2(2) . . ?
N34 Fe3 N25 91.7(2) . . ?
N30 Fe3 N25 167.2(2) . . ?
N33 Fe3 N25 93.7(3) . . ?
N29 Fe3 N25 94.1(2) . . ?
C79 N25 C83 117.9(8) . . ?
C79 N25 Fe3 127.9(6) . . ?
C83 N25 Fe3 114.2(5) . . ?
N27 N26 C84 106.5(5) . . ?
N27 N26 Fe3 138.1(4) . . ?
C84 N26 Fe3 115.3(4) . . ?
N26 N27 C86 110.6(5) . . ?
N26 N27 H27B 124.7 . . ?
C86 N27 H27B 124.7 . . ?
C90 N28 C91 116.2(6) . . ?
C92 N29 C96 116.2(8) . . ?
C92 N29 Fe3 128.2(7) . . ?
C96 N29 Fe3 115.0(5) . . ?
C97 N30 N31 104.9(6) . . ?
C97 N30 Fe3 117.1(5) . . ?
N31 N30 Fe3 137.9(5) . . ?
C99 N31 N30 112.0(6) . . ?
C99 N31 H31A 124.0 . . ?
N30 N31 H31A 124.0 . . ?
C103 N32 C104 118.4(6) . . ?
C109 N33 C105 118.3(8) . . ?
C109 N33 Fe3 116.7(5) . . ?
C105 N33 Fe3 124.9(7) . . ?
C110 N34 N35 105.8(6) . . ?
C110 N34 Fe3 115.9(5) . . ?
N35 N34 Fe3 138.0(5) . . ?
N34 N35 C112 111.7(6) . . ?
N34 N35 H35A 124.1 . . ?
C112 N35 H35A 124.1 . . ?
C117 N36 C116 116.8(6) . . ?
N25 C79 C80 122.6(9) . . ?
N25 C79 H79A 118.7 . . ?
C80 C79 H79A 118.7 . . ?
C81 C80 C79 119.1(9) . . ?
C81 C80 H80A 120.5 . . ?
C79 C80 H80A 120.5 . . ?
C80 C81 C82 120.3(10) . . ?
C80 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C81 C82 C83 118.8(9) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
N25 C83 C82 120.8(7) . . ?
N25 C83 C84 115.5(6) . . ?
C82 C83 C84 123.7(7) . . ?
N26 C84 C85 110.1(6) . . ?
N26 C84 C83 118.7(6) . . ?
C85 C84 C83 131.2(6) . . ?
C86 C85 C84 105.6(6) . . ?
C86 C85 H85A 127.2 . . ?
C84 C85 H85A 127.2 . . ?
C85 C86 N27 107.1(6) . . ?
C85 C86 C87 131.0(7) . . ?
N27 C86 C87 121.9(6) . . ?
C88 C87 C91 118.4(6) . . ?
C88 C87 C86 121.3(6) . . ?
C91 C87 C86 120.2(6) . . ?
C89 C88 C87 119.4(6) . . ?
C89 C88 H88A 120.3 . . ?
C87 C88 H88A 120.3 . . ?
C88 C89 C90 118.6(7) . . ?
C88 C89 H89A 120.7 . . ?
C90 C89 H89A 120.7 . . ?
N28 C90 C89 124.2(7) . . ?
N28 C90 H90A 117.9 . . ?
C89 C90 H90A 117.9 . . ?
N28 C91 C87 123.1(6) . . ?
N28 C91 H91A 118.4 . . ?
C87 C91 H91A 118.4 . . ?
N29 C92 C93 124.8(10) . . ?
N29 C92 H92A 117.6 . . ?
C93 C92 H92A 117.6 . . ?
C94 C93 C92 118.9(9) . . ?
C94 C93 H93A 120.5 . . ?
C92 C93 H93A 120.5 . . ?
C93 C94 C95 118.7(9) . . ?
C93 C94 H94A 120.7 . . ?
C95 C94 H94A 120.7 . . ?
C94 C95 C96 117.0(9) . . ?
C94 C95 H95A 121.5 . . ?
C96 C95 H95A 121.5 . . ?
N29 C96 C95 124.3(7) . . ?
N29 C96 C97 115.9(7) . . ?
C95 C96 C97 119.8(8) . . ?
N30 C97 C98 111.9(6) . . ?
N30 C97 C96 115.9(7) . . ?
C98 C97 C96 132.1(7) . . ?
C97 C98 C99 105.0(6) . . ?
C97 C98 H98A 127.5 . . ?
C99 C98 H98A 127.5 . . ?
N31 C99 C98 106.2(6) . . ?
N31 C99 C100 122.6(6) . . ?
C98 C99 C100 131.2(7) . . ?
C104 C100 C101 117.7(7) . . ?
C104 C100 C99 121.6(6) . . ?
C101 C100 C99 120.6(6) . . ?
C102 C101 C100 117.9(8) . . ?
C102 C101 H10B 121.0 . . ?
C100 C101 H10B 121.0 . . ?
C101 C102 C103 120.2(8) . . ?
C101 C102 H10C 119.9 . . ?
C103 C102 H10C 119.9 . . ?
N32 C103 C102 122.2(7) . . ?
N32 C103 H10D 118.9 . . ?
C102 C103 H10D 118.9 . . ?
N32 C104 C100 123.4(6) . . ?
N32 C104 H10E 118.3 . . ?
C100 C104 H10E 118.3 . . ?
N33 C105 C106 118.1(10) . . ?
N33 C105 H10F 121.0 . . ?
C106 C105 H10F 121.0 . . ?
C107 C106 C105 121.7(9) . . ?
C107 C106 H10G 119.1 . . ?
C105 C106 H10G 119.1 . . ?
C106 C107 C108 119.0(10) . . ?
C106 C107 H10H 120.5 . . ?
C108 C107 H10H 120.5 . . ?
C109 C108 C107 119.9(10) . . ?
C109 C108 H10I 120.1 . . ?
C107 C108 H10I 120.1 . . ?
C108 C109 N33 122.8(8) . . ?
C108 C109 C110 124.7(9) . . ?
N33 C109 C110 112.5(7) . . ?
N34 C110 C111 111.6(6) . . ?
N34 C110 C109 119.1(7) . . ?
C111 C110 C109 129.3(8) . . ?
C110 C111 C112 104.7(7) . . ?
C110 C111 H11C 127.7 . . ?
C112 C111 H11C 127.7 . . ?
N35 C112 C111 106.2(7) . . ?
N35 C112 C113 123.4(7) . . ?
C111 C112 C113 130.3(8) . . ?
C114 C113 C117 118.9(7) . . ?
C114 C113 C112 121.7(7) . . ?
C117 C113 C112 119.4(7) . . ?
C115 C114 C113 116.7(8) . . ?
C115 C114 H11D 121.6 . . ?
C113 C114 H11D 121.6 . . ?
C116 C115 C114 120.8(9) . . ?
C116 C115 H11E 119.6 . . ?
C114 C115 H11E 119.6 . . ?
C115 C116 N36 124.6(8) . . ?
C115 C116 H11F 117.7 . . ?
N36 C116 H11F 117.7 . . ?
N36 C117 C113 122.2(7) . . ?
N36 C117 H11G 118.9 . . ?
C113 C117 H11G 118.9 . . ?
N42 Fe4 N38 97.1(2) . . ?
N42 Fe4 N46 96.1(2) . . ?
N38 Fe4 N46 97.2(2) . . ?
N42 Fe4 N41 80.3(3) . . ?
N38 Fe4 N41 173.0(3) . . ?
N46 Fe4 N41 89.5(3) . . ?
N42 Fe4 N45 173.9(2) . . ?
N38 Fe4 N45 87.9(3) . . ?
N46 Fe4 N45 79.7(3) . . ?
N41 Fe4 N45 95.2(3) . . ?
N42 Fe4 N37 89.3(3) . . ?
N38 Fe4 N37 79.8(2) . . ?
N46 Fe4 N37 174.2(3) . . ?
N41 Fe4 N37 93.7(3) . . ?
N45 Fe4 N37 95.1(3) . . ?
C118 N37 C122 119.6(7) . . ?
C118 N37 Fe4 126.8(6) . . ?
C122 N37 Fe4 113.2(5) . . ?
C123 N38 N39 106.1(5) . . ?
C123 N38 Fe4 116.5(4) . . ?
N39 N38 Fe4 136.7(4) . . ?
C125 N39 N38 110.6(5) . . ?
C125 N39 H39B 124.7 . . ?
N38 N39 H39B 124.7 . . ?
C129 N40 C130 118.4(6) . . ?
C131 N41 C135 120.3(7) . . ?
C131 N41 Fe4 124.8(7) . . ?
C135 N41 Fe4 114.9(5) . . ?
N43 N42 C136 105.0(6) . . ?
N43 N42 Fe4 137.8(4) . . ?
C136 N42 Fe4 116.7(5) . . ?
N42 N43 C138 111.5(5) . . ?
N42 N43 H43B 124.2 . . ?
C138 N43 H43B 124.2 . . ?
C143 N44 C142 118.2(6) . . ?
C148 N45 C144 119.6(8) . . ?
C148 N45 Fe4 114.9(5) . . ?
C144 N45 Fe4 125.5(7) . . ?
N47 N46 C149 106.0(5) . . ?
N47 N46 Fe4 137.9(4) . . ?
C149 N46 Fe4 115.5(4) . . ?
N46 N47 C151 111.0(5) . . ?
N46 N47 H47A 124.5 . . ?
C151 N47 H47A 124.5 . . ?
C156 N48 C155 116.4(6) . . ?
N37 C118 C119 121.7(9) . . ?
N37 C118 H11H 119.1 . . ?
C119 C118 H11H 119.1 . . ?
C120 C119 C118 119.7(10) . . ?
C120 C119 H11I 120.2 . . ?
C118 C119 H11I 120.2 . . ?
C119 C120 C121 119.1(10) . . ?
C119 C120 H12B 120.4 . . ?
C121 C120 H12B 120.4 . . ?
C120 C121 C122 119.7(9) . . ?
C120 C121 H12C 120.1 . . ?
C122 C121 H12C 120.1 . . ?
N37 C122 C121 119.7(8) . . ?
N37 C122 C123 114.5(7) . . ?
C121 C122 C123 125.8(7) . . ?
N38 C123 C124 110.4(6) . . ?
N38 C123 C122 115.3(6) . . ?
C124 C123 C122 134.3(6) . . ?
C125 C124 C123 105.3(6) . . ?
C125 C124 H12D 127.3 . . ?
C123 C124 H12D 127.3 . . ?
N39 C125 C124 107.5(6) . . ?
N39 C125 C126 122.0(6) . . ?
C124 C125 C126 130.5(6) . . ?
C127 C126 C130 120.4(6) . . ?
C127 C126 C125 119.6(6) . . ?
C130 C126 C125 119.8(6) . . ?
C128 C127 C126 116.4(7) . . ?
C128 C127 H12E 121.8 . . ?
C126 C127 H12E 121.8 . . ?
C127 C128 C129 119.8(7) . . ?
C127 C128 H12F 120.1 . . ?
C129 C128 H12F 120.1 . . ?
N40 C129 C128 123.2(7) . . ?
N40 C129 H12G 118.4 . . ?
C128 C129 H12G 118.4 . . ?
N40 C130 C126 121.7(6) . . ?
N40 C130 H13B 119.2 . . ?
C126 C130 H13B 119.2 . . ?
N41 C131 C132 120.3(10) . . ?
N41 C131 H13C 119.9 . . ?
C132 C131 H13C 119.9 . . ?
C133 C132 C131 119.6(9) . . ?
C133 C132 H13D 120.2 . . ?
C131 C132 H13D 120.2 . . ?
C132 C133 C134 120.1(9) . . ?
C132 C133 H13E 119.9 . . ?
C134 C133 H13E 119.9 . . ?
C135 C134 C133 118.0(11) . . ?
C135 C134 H13F 121.0 . . ?
C133 C134 H13F 121.0 . . ?
N41 C135 C134 121.6(8) . . ?
N41 C135 C136 113.3(7) . . ?
C134 C135 C136 125.1(9) . . ?
N42 C136 C137 111.8(6) . . ?
N42 C136 C135 114.4(8) . . ?
C137 C136 C135 133.9(7) . . ?
C136 C137 C138 105.2(7) . . ?
C136 C137 H13G 127.4 . . ?
C138 C137 H13G 127.4 . . ?
N43 C138 C137 106.4(7) . . ?
N43 C138 C139 121.8(6) . . ?
C137 C138 C139 131.7(7) . . ?
C140 C139 C143 118.6(7) . . ?
C140 C139 C138 120.6(6) . . ?
C143 C139 C138 120.8(7) . . ?
C141 C140 C139 119.5(7) . . ?
C141 C140 H14B 120.3 . . ?
C139 C140 H14B 120.3 . . ?
C140 C141 C142 119.6(8) . . ?
C140 C141 H14C 120.2 . . ?
C142 C141 H14C 120.2 . . ?
N44 C142 C141 121.4(8) . . ?
N44 C142 H14D 119.3 . . ?
C141 C142 H14D 119.3 . . ?
N44 C143 C139 122.6(7) . . ?
N44 C143 H14E 118.7 . . ?
C139 C143 H14E 118.7 . . ?
N45 C144 C145 118.1(11) . . ?
N45 C144 H14F 121.0 . . ?
C145 C144 H14F 121.0 . . ?
C146 C145 C144 125.3(10) . . ?
C146 C145 H14G 117.4 . . ?
C144 C145 H14G 117.4 . . ?
C145 C146 C147 117.5(11) . . ?
C145 C146 H14H 121.2 . . ?
C147 C146 H14H 121.2 . . ?
C148 C147 C146 116.6(11) . . ?
C148 C147 H14I 121.7 . . ?
C146 C147 H14I 121.7 . . ?
N45 C148 C147 122.7(8) . . ?
N45 C148 C149 114.1(8) . . ?
C147 C148 C149 123.3(10) . . ?
N46 C149 C150 110.9(6) . . ?
N46 C149 C148 115.1(7) . . ?
C150 C149 C148 133.9(8) . . ?
C151 C150 C149 104.6(7) . . ?
C151 C150 H15C 127.7 . . ?
C149 C150 H15C 127.7 . . ?
N47 C151 C150 107.4(6) . . ?
N47 C151 C152 122.5(5) . . ?
C150 C151 C152 130.0(6) . . ?
C153 C152 C156 117.9(6) . . ?
C153 C152 C151 119.8(6) . . ?
C156 C152 C151 122.2(5) . . ?
C152 C153 C154 118.8(7) . . ?
C152 C153 H15D 120.6 . . ?
C154 C153 H15D 120.6 . . ?
C155 C154 C153 118.7(7) . . ?
C155 C154 H15E 120.7 . . ?
C153 C154 H15E 120.7 . . ?
N48 C155 C154 124.1(7) . . ?
N48 C155 H15F 118.0 . . ?
C154 C155 H15F 118.0 . . ?
N48 C156 C152 124.1(6) . . ?
N48 C156 H15G 118.0 . . ?
C152 C156 H15G 118.0 . . ?
Cl4 Fe5 Cl2 109.91(9) . . ?
Cl4 Fe5 Cl1 109.84(9) . . ?
Cl2 Fe5 Cl1 109.56(9) . . ?
Cl4 Fe5 Cl3 109.57(9) . . ?
Cl2 Fe5 Cl3 108.96(8) . . ?
Cl1 Fe5 Cl3 108.98(9) . . ?
Cl5 Fe6 Cl5 109.7(2) . 2_755 ?
Cl5 Fe6 Cl6 109.3(2) . . ?
Cl5 Fe6 Cl6 108.49(15) 2_755 . ?
Cl5 Fe6 Cl6 108.49(15) . 2_755 ?
Cl5 Fe6 Cl6 109.3(2) 2_755 2_755 ?
Cl6 Fe6 Cl6 111.6(3) . 2_755 ?
F2 B1 F1 116.4(8) . . ?
F2 B1 F3 115.7(7) . . ?
F1 B1 F3 112.7(7) . . ?
F2 B1 F4 104.8(8) . . ?
F1 B1 F4 102.5(7) . . ?
F3 B1 F4 102.2(8) . . ?
F6 B2 F5 113.3(11) . . ?
F6 B2 F8 107.8(11) . . ?
F5 B2 F8 110.2(12) . . ?
F6 B2 F7 109.4(12) . . ?
F5 B2 F7 108.1(11) . . ?
F8 B2 F7 107.9(12) . . ?
F10 B3 F12 115.2(11) . . ?
F10 B3 F9 111.0(9) . . ?
F12 B3 F9 110.5(10) . . ?
F10 B3 F11 107.6(10) . . ?
F12 B3 F11 102.9(9) . . ?
F9 B3 F11 109.2(10) . . ?
F13 B4 F14 113.3(12) . . ?
F13 B4 F15 111.8(11) . . ?
F14 B4 F15 107.7(10) . . ?
F13 B4 F16 107.5(11) . . ?
F14 B4 F16 106.1(11) . . ?
F15 B4 F16 110.2(12) . . ?
F20 B5 F19 112.7(11) . . ?
F20 B5 F18 110.0(11) . . ?
F19 B5 F18 109.0(10) . . ?
F20 B5 F17 110.2(11) . . ?
F19 B5 F17 107.8(11) . . ?
F18 B5 F17 106.9(12) . . ?
F22 B6 F22 116.7(18) . 2_655 ?
F22 B6 F21 109.7(7) . 2_655 ?
F22 B6 F21 109.6(7) 2_655 2_655 ?
F22 B6 F21 109.5(7) . . ?
F22 B6 F21 109.7(7) 2_655 . ?
F21 B6 F21 100.4(18) 2_655 . ?
F24 B7 F25 109.2(14) . . ?
F24 B7 F23 111.5(13) . . ?
F25 B7 F23 108.2(13) . . ?
F24 B7 F26 109.8(13) . . ?
F25 B7 F26 106.0(13) . . ?
F23 B7 F26 112.0(14) . . ?
O1S C1S C3S 123.6(17) . . ?
O1S C1S C2S 120.9(15) . . ?
C3S C1S C2S 115.5(13) . . ?
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 121.5(16) . . ?
O2S C4S C5S 117.5(17) . . ?
C6S C4S C5S 121.0(14) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C6S H6SA 109.5 . . ?
C4S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C4S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O3S C7S C9S 125(4) . . ?
O3S C7S C8S 111(3) . . ?
C9S C7S C8S 123.7(19) . . ?
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 124.4(15) . . ?
O4S C10S C12S 118.9(15) . . ?
C11S C10S C12S 116.2(13) . . ?
C10S C11S H11J 109.5 . . ?
C10S C11S H11K 109.5 . . ?
H11J C11S H11K 109.5 . . ?
C10S C11S H11L 109.5 . . ?
H11J C11S H11L 109.5 . . ?
H11K C11S H11L 109.5 . . ?
C10S C12S H12H 109.5 . . ?
C10S C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
C10S C12S H12J 109.5 . . ?
H12H C12S H12J 109.5 . . ?
H12I C12S H12J 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N10 1.996(5) . ?
Fe1 N2 2.004(6) . ?
Fe1 N1 2.009(6) . ?
Fe1 N6 2.010(5) . ?
Fe1 N5 2.017(6) . ?
Fe1 N9 2.043(6) . ?
N1 C1 1.337(9) . ?
N1 C5 1.363(10) . ?
N2 C6 1.318(8) . ?
N2 N3 1.341(7) . ?
N3 C8 1.332(9) . ?
N3 H3B 0.8600 . ?
N4 C12 1.299(10) . ?
N4 C13 1.340(9) . ?
N5 C14 1.345(9) . ?
N5 C18 1.348(9) . ?
N6 C19 1.318(8) . ?
N6 N7 1.338(7) . ?
N7 C21 1.335(8) . ?
N7 H7B 0.8600 . ?
N8 C25 1.319(10) . ?
N8 C26 1.339(8) . ?
N9 C27 1.335(9) . ?
N9 C31 1.358(9) . ?
N10 N11 1.343(7) . ?
N10 C32 1.344(8) . ?
N11 C34 1.355(8) . ?
N11 H11B 0.8600 . ?
N12 C38 1.320(10) . ?
N12 C39 1.333(9) . ?
C1 C2 1.388(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.344(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.427(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.451(10) . ?
C6 C7 1.406(10) . ?
C7 C8 1.357(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.472(10) . ?
C9 C13 1.362(10) . ?
C9 C10 1.404(11) . ?
C10 C11 1.366(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.378(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.351(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.472(10) . ?
C19 C20 1.391(9) . ?
C20 C21 1.357(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.506(9) . ?
C22 C26 1.355(10) . ?
C22 C23 1.367(10) . ?
C23 C24 1.381(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.348(11) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.386(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.403(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.451(9) . ?
C32 C33 1.367(10) . ?
C33 C34 1.395(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.438(10) . ?
C35 C39 1.391(10) . ?
C35 C36 1.426(10) . ?
C36 C37 1.342(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(11) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Fe2 N18 1.967(5) . ?
Fe2 N22 1.972(6) . ?
Fe2 N14 1.972(6) . ?
Fe2 N21 2.005(7) . ?
Fe2 N13 2.028(6) . ?
Fe2 N17 2.035(6) . ?
N13 C44 1.329(11) . ?
N13 C40 1.335(11) . ?
N14 N15 1.351(8) . ?
N14 C45 1.357(9) . ?
N15 C47 1.360(9) . ?
N15 H15B 0.8600 . ?
N16 C51 1.302(10) . ?
N16 C52 1.327(9) . ?
N17 C53 1.292(10) . ?
N17 C57 1.382(10) . ?
N18 N19 1.329(7) . ?
N18 C58 1.331(8) . ?
N19 C60 1.369(9) . ?
N19 H19A 0.8600 . ?
N20 C65 1.320(9) . ?
N20 C64 1.332(9) . ?
N21 C66 1.322(10) . ?
N21 C70 1.367(11) . ?
N22 C71 1.322(9) . ?
N22 N23 1.328(7) . ?
N23 C73 1.329(9) . ?
N23 H23B 0.8600 . ?
N24 C78 1.318(9) . ?
N24 C77 1.330(10) . ?
C40 C41 1.464(15) . ?
C40 H40A 0.9300 . ?
C41 C42 1.348(16) . ?
C41 H41A 0.9300 . ?
C42 C43 1.330(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.468(11) . ?
C45 C46 1.363(11) . ?
C46 C47 1.361(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.467(11) . ?
C48 C49 1.368(11) . ?
C48 C52 1.390(10) . ?
C49 C50 1.380(12) . ?
C49 H49A 0.9300 . ?
C50 C51 1.365(13) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.382(14) . ?
C53 H53A 0.9300 . ?
C54 C55 1.325(15) . ?
C54 H54A 0.9300 . ?
C55 C56 1.398(13) . ?
C55 H55A 0.9300 . ?
C56 C57 1.363(11) . ?
C56 H56A 0.9300 . ?
C57 C58 1.452(10) . ?
C58 C59 1.383(10) . ?
C59 C60 1.370(10) . ?
C59 H59A 0.9300 . ?
C60 C61 1.478(10) . ?
C61 C62 1.342(10) . ?
C61 C65 1.385(10) . ?
C62 C63 1.386(11) . ?
C62 H62A 0.9300 . ?
C63 C64 1.373(12) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.337(16) . ?
C66 H66A 0.9300 . ?
C67 C68 1.433(17) . ?
C67 H67A 0.9300 . ?
C68 C69 1.351(14) . ?
C68 H68A 0.9300 . ?
C69 C70 1.432(12) . ?
C69 H69A 0.9300 . ?
C70 C71 1.449(11) . ?
C71 C72 1.368(10) . ?
C72 C73 1.393(9) . ?
C72 H72A 0.9300 . ?
C73 C74 1.472(10) . ?
C74 C75 1.380(11) . ?
C74 C78 1.396(10) . ?
C75 C76 1.347(12) . ?
C75 H75A 0.9300 . ?
C76 C77 1.410(13) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
Fe3 N26 2.124(5) . ?
Fe3 N34 2.125(6) . ?
Fe3 N30 2.125(6) . ?
Fe3 N33 2.169(7) . ?
Fe3 N29 2.177(6) . ?
Fe3 N25 2.188(7) . ?
N25 C79 1.321(11) . ?
N25 C83 1.350(10) . ?
N26 N27 1.325(7) . ?
N26 C84 1.332(8) . ?
N27 C86 1.361(9) . ?
N27 H27B 0.8600 . ?
N28 C90 1.321(10) . ?
N28 C91 1.333(9) . ?
N29 C92 1.293(11) . ?
N29 C96 1.331(10) . ?
N30 C97 1.323(9) . ?
N30 N31 1.351(8) . ?
N31 C99 1.326(9) . ?
N31 H31A 0.8600 . ?
N32 C103 1.314(10) . ?
N32 C104 1.320(9) . ?
N33 C109 1.365(11) . ?
N33 C105 1.365(11) . ?
N34 C110 1.326(10) . ?
N34 N35 1.334(8) . ?
N35 C112 1.331(10) . ?
N35 H35A 0.8600 . ?
N36 C117 1.312(9) . ?
N36 C116 1.341(11) . ?
C79 C80 1.377(15) . ?
C79 H79A 0.9300 . ?
C80 C81 1.322(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.352(13) . ?
C81 H81A 0.9300 . ?
C82 C83 1.389(11) . ?
C82 H82A 0.9300 . ?
C83 C84 1.437(10) . ?
C84 C85 1.384(10) . ?
C85 C86 1.356(9) . ?
C85 H85A 0.9300 . ?
C86 C87 1.498(9) . ?
C87 C88 1.369(10) . ?
C87 C91 1.372(9) . ?
C88 C89 1.338(10) . ?
C88 H88A 0.9300 . ?
C89 C90 1.371(11) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 C93 1.372(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.359(15) . ?
C93 H93A 0.9300 . ?
C94 C95 1.381(12) . ?
C94 H94A 0.9300 . ?
C95 C96 1.388(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.475(11) . ?
C97 C98 1.361(10) . ?
C98 C99 1.398(10) . ?
C98 H98A 0.9300 . ?
C99 C100 1.481(10) . ?
C100 C104 1.393(10) . ?
C100 C101 1.399(11) . ?
C101 C102 1.359(12) . ?
C101 H10B 0.9300 . ?
C102 C103 1.388(12) . ?
C102 H10C 0.9300 . ?
C103 H10D 0.9300 . ?
C104 H10E 0.9300 . ?
C105 C106 1.434(15) . ?
C105 H10F 0.9300 . ?
C106 C107 1.338(16) . ?
C106 H10G 0.9300 . ?
C107 C108 1.362(14) . ?
C107 H10H 0.9300 . ?
C108 C109 1.365(12) . ?
C108 H10I 0.9300 . ?
C109 C110 1.453(11) . ?
C110 C111 1.359(11) . ?
C111 C112 1.405(10) . ?
C111 H11C 0.9300 . ?
C112 C113 1.473(11) . ?
C113 C114 1.378(11) . ?
C113 C117 1.393(10) . ?
C114 C115 1.373(13) . ?
C114 H11D 0.9300 . ?
C115 C116 1.294(13) . ?
C115 H11E 0.9300 . ?
C116 H11F 0.9300 . ?
C117 H11G 0.9300 . ?
Fe4 N42 1.943(6) . ?
Fe4 N38 1.963(5) . ?
Fe4 N46 1.969(6) . ?
Fe4 N41 2.006(6) . ?
Fe4 N45 2.011(7) . ?
Fe4 N37 2.019(7) . ?
N37 C118 1.333(12) . ?
N37 C122 1.363(10) . ?
N38 C123 1.312(8) . ?
N38 N39 1.353(8) . ?
N39 C125 1.343(8) . ?
N39 H39B 0.8600 . ?
N40 C129 1.315(9) . ?
N40 C130 1.341(9) . ?
N41 C131 1.358(11) . ?
N41 C135 1.364(12) . ?
N42 N43 1.350(8) . ?
N42 C136 1.353(9) . ?
N43 C138 1.369(9) . ?
N43 H43B 0.8600 . ?
N44 C143 1.330(9) . ?
N44 C142 1.365(10) . ?
N45 C148 1.350(13) . ?
N45 C144 1.373(10) . ?
N46 N47 1.335(7) . ?
N46 C149 1.348(10) . ?
N47 C151 1.366(9) . ?
N47 H47A 0.8600 . ?
N48 C156 1.335(8) . ?
N48 C155 1.334(9) . ?
C118 C119 1.439(15) . ?
C118 H11H 0.9300 . ?
C119 C120 1.331(15) . ?
C119 H11I 0.9300 . ?
C120 C121 1.406(15) . ?
C120 H12B 0.9300 . ?
C121 C122 1.423(13) . ?
C121 H12C 0.9300 . ?
C122 C123 1.425(11) . ?
C123 C124 1.399(10) . ?
C124 C125 1.355(10) . ?
C124 H12D 0.9300 . ?
C125 C126 1.476(9) . ?
C126 C127 1.397(10) . ?
C126 C130 1.403(10) . ?
C127 C128 1.383(11) . ?
C127 H12E 0.9300 . ?
C128 C129 1.408(12) . ?
C128 H12F 0.9300 . ?
C129 H12G 0.9300 . ?
C130 H13B 0.9300 . ?
C131 C132 1.393(13) . ?
C131 H13C 0.9300 . ?
C132 C133 1.389(18) . ?
C132 H13D 0.9300 . ?
C133 C134 1.399(15) . ?
C133 H13E 0.9300 . ?
C134 C135 1.391(12) . ?
C134 H13F 0.9300 . ?
C135 C136 1.448(11) . ?
C136 C137 1.380(12) . ?
C137 C138 1.396(10) . ?
C137 H13G 0.9300 . ?
C138 C139 1.460(10) . ?
C139 C140 1.380(11) . ?
C139 C143 1.388(9) . ?
C140 C141 1.363(13) . ?
C140 H14B 0.9300 . ?
C141 C142 1.382(12) . ?
C141 H14C 0.9300 . ?
C142 H14D 0.9300 . ?
C143 H14E 0.9300 . ?
C144 C145 1.377(16) . ?
C144 H14F 0.9300 . ?
C145 C146 1.311(18) . ?
C145 H14G 0.9300 . ?
C146 C147 1.453(14) . ?
C146 H14H 0.9300 . ?
C147 C148 1.401(14) . ?
C147 H14I 0.9300 . ?
C148 C149 1.427(11) . ?
C149 C150 1.394(11) . ?
C150 C151 1.381(10) . ?
C150 H15C 0.9300 . ?
C151 C152 1.466(9) . ?
C152 C153 1.376(10) . ?
C152 C156 1.376(9) . ?
C153 C154 1.386(11) . ?
C153 H15D 0.9300 . ?
C154 C155 1.357(12) . ?
C154 H15E 0.9300 . ?
C155 H15F 0.9300 . ?
C156 H15G 0.9300 . ?
Fe5 Cl4 2.184(2) . ?
Fe5 Cl2 2.186(2) . ?
Fe5 Cl1 2.189(2) . ?
Fe5 Cl3 2.196(2) . ?
Fe6 Cl5 2.162(4) . ?
Fe6 Cl5 2.163(4) 2_755 ?
Fe6 Cl6 2.182(4) . ?
Fe6 Cl6 2.182(5) 2_755 ?
F1 B1 1.356(9) . ?
F2 B1 1.314(9) . ?
F3 B1 1.363(10) . ?
F4 B1 1.433(11) . ?
F5 B2 1.309(13) . ?
F6 B2 1.270(13) . ?
F7 B2 1.343(13) . ?
F8 B2 1.313(13) . ?
F9 B3 1.387(12) . ?
F10 B3 1.317(11) . ?
F11 B3 1.391(12) . ?
F12 B3 1.334(11) . ?
F13 B4 1.296(12) . ?
F14 B4 1.309(13) . ?
F15 B4 1.314(13) . ?
F16 B4 1.341(13) . ?
F17 B5 1.358(13) . ?
F18 B5 1.349(13) . ?
F19 B5 1.344(12) . ?
F20 B5 1.331(12) . ?
F21 B6 1.337(15) . ?
F22 B6 1.334(13) . ?
F23 B7 1.282(14) . ?
F24 B7 1.265(15) . ?
F25 B7 1.280(15) . ?
F26 B7 1.286(15) . ?
O1S C1S 1.196(13) . ?
C1S C3S 1.40(2) . ?
C1S C2S 1.50(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
O2S C4S 1.210(14) . ?
C4S C6S 1.42(2) . ?
C4S C5S 1.46(2) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
O3S C7S 1.189(17) . ?
C7S C9S 1.35(4) . ?
C7S C8S 1.55(5) . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C9S H9SA 0.9600 . ?
C9S H9SB 0.9600 . ?
C9S H9SC 0.9600 . ?
O4S C10S 1.149(14) . ?
C10S C11S 1.450(16) . ?
C10S C12S 1.500(16) . ?
C11S H11J 0.9600 . ?
C11S H11K 0.9600 . ?
C11S H11L 0.9600 . ?
C12S H12H 0.9600 . ?
C12S H12I 0.9600 . ?
C12S H12J 0.9600 . ?
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 N44 0.86 2.08 2.822(8) 143.5 . yes
N7 H7B N20 0.86 2.11 2.857(8) 145.2 . yes
N11 H11B N32 0.86 2.05 2.806(8) 146.2 . yes
N15 H15B N12 0.86 2.08 2.841(8) 147.4 . yes
N19 H19A N48 0.86 2.05 2.806(8) 146.6 . yes
N23 H23B N36 0.86 2.09 2.799(8) 139.4 . yes
N27 H27B N4 0.86 2.08 2.816(8) 142.7 . yes
N31 H31A N16 0.86 2.07 2.822(9) 146.4 . yes
N35 H35A N40 0.86 2.07 2.800(8) 142.5 . yes
N39 H39B N24 0.86 2.10 2.853(8) 145.7 . yes
N43 H43B N28 0.86 2.07 2.797(8) 142.5 . yes
N47 H47A N8 0.86 2.09 2.847(8) 146.1 . yes
