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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/7/71/61/7716123.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_7716123
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                 127.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.317(8)
_cell_length_b                   39.303(8)
_cell_length_c                   33.740(7)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.23
_cell_volume                     43479(2)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0727
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64070
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.910
_diffrn_reflns_theta_max         19.912
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             17963
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2270
_refine_ls_number_reflns         18464
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0718
_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)+(0.1294P)²+143.4335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13032
_reflns_number_total             18464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00578c2.cif
_cod_data_source_block           Fe4Td_300K
_cod_depositor_comments
'Adding full bibliography for 7716118--7716126.cif.'
_cod_original_cell_volume        43478(21)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716123
_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   0.928
_shelx_estimated_absorpt_t_max   0.963
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 0.14601(3) 0.48986(3) 0.08825(4) 0.0598(4) Uani 1 1 d . . . . .
N1 N 0.0964(3) 0.5134(2) 0.0760(3) 0.080(2) Uani 1 1 d . . . . .
N2 N 0.1161(2) 0.44924(19) 0.0888(2) 0.0628(18) Uani 1 1 d . . . . .
N3 N 0.1195(2) 0.4148(2) 0.0917(2) 0.0654(19) Uani 1 1 d . . . . .
H3B H 0.140656 0.403900 0.099236 0.078 Uiso 1 1 calc R U . . .
N4 N 0.1105(2) 0.3090(2) 0.1228(3) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.1186(2) 0.48300(18) 0.0135(2) 0.069(2) Uani 1 1 d . . . . .
N6 N 0.1899(2) 0.46323(15) 0.0915(3) 0.0558(17) Uani 1 1 d . . . . .
N7 N 0.2284(2) 0.45258(16) 0.1257(2) 0.0573(17) Uani 1 1 d . . . . .
H7B H 0.241062 0.453844 0.157461 0.069 Uiso 1 1 calc R U . . .
N8 N 0.3374(2) 0.38831(17) 0.2007(3) 0.071(2) Uani 1 1 d . . . . .
N9 N 0.1729(2) 0.53493(17) 0.0915(3) 0.0685(19) Uani 1 1 d . . . . .
N10 N 0.18065(18) 0.50054(17) 0.1621(2) 0.0559(17) Uani 1 1 d . . . . .
N11 N 0.18810(19) 0.48712(16) 0.2040(3) 0.0602(18) Uani 1 1 d . . . . .
H11B H 0.178543 0.467970 0.204983 0.072 Uiso 1 1 calc R U . . .
N12 N 0.2514(2) 0.45778(19) 0.3599(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.0877(4) 0.5463(3) 0.0701(4) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.105906 0.561347 0.071787 0.122 Uiso 1 1 calc R U . . .
C2 C 0.0528(5) 0.5594(3) 0.0617(5) 0.118(4) Uani 1 1 d . . . . .
H2A H 0.047411 0.582609 0.056276 0.142 Uiso 1 1 calc R U . . .
C3 C 0.0268(4) 0.5385(3) 0.0612(4) 0.108(4) Uani 1 1 d . . . . .
H3A H 0.004388 0.547357 0.057780 0.129 Uiso 1 1 calc R U . . .
C4 C 0.0337(3) 0.5030(3) 0.0660(4) 0.095(3) Uani 1 1 d . . . . .
H4A H 0.015608 0.487887 0.064424 0.114 Uiso 1 1 calc R U . . .
C5 C 0.0692(3) 0.4920(3) 0.0734(3) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.0798(3) 0.4548(2) 0.0780(3) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.0593(3) 0.4251(3) 0.0728(3) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.033731 0.422756 0.065286 0.088 Uiso 1 1 calc R U . . .
C8 C 0.0863(3) 0.3998(2) 0.0815(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.0821(3) 0.3627(2) 0.0815(3) 0.073(2) Uani 1 1 d . . . . .
C10 C 0.0462(3) 0.3465(3) 0.0450(4) 0.102(3) Uani 1 1 d . . . . .
H10A H 0.024341 0.359322 0.019391 0.122 Uiso 1 1 calc R U . . .
C11 C 0.0419(3) 0.3117(3) 0.0458(4) 0.116(4) Uani 1 1 d . . . . .
H11A H 0.017970 0.300608 0.020631 0.139 Uiso 1 1 calc R U . . .
C12 C 0.0749(4) 0.2941(3) 0.0859(5) 0.096(3) Uani 1 1 d . . . . .
H12A H 0.072413 0.270701 0.087433 0.115 Uiso 1 1 calc R U . . .
C13 C 0.1133(3) 0.3431(3) 0.1198(3) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.137576 0.353808 0.144869 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0805(3) 0.4932(3) -0.0254(4) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.064621 0.504684 -0.018791 0.115 Uiso 1 1 calc R U . . .
C15 C 0.0649(3) 0.4872(3) -0.0736(5) 0.114(4) Uani 1 1 d . . . . .
H15A H 0.038823 0.494743 -0.099336 0.137 Uiso 1 1 calc R U . . .
C16 C 0.0874(4) 0.4699(3) -0.0847(4) 0.120(4) Uani 1 1 d . . . . .
H16A H 0.076555 0.465415 -0.117669 0.144 Uiso 1 1 calc R U . . .
C17 C 0.1272(3) 0.4591(3) -0.0452(4) 0.098(3) Uani 1 1 d . . . . .
H17A H 0.143395 0.447600 -0.051428 0.118 Uiso 1 1 calc R U . . .
C18 C 0.1415(3) 0.4665(2) 0.0036(3) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.1819(3) 0.4568(2) 0.0474(3) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.2158(3) 0.4422(2) 0.0547(3) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.217978 0.435571 0.029962 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2449(3) 0.4396(2) 0.1044(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.2869(3) 0.4248(2) 0.1345(3) 0.063(2) Uani 1 1 d . . . . .
C23 C 0.3112(3) 0.4310(2) 0.1207(4) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.302479 0.444997 0.093641 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3496(3) 0.4157(3) 0.1484(4) 0.089(3) Uani 1 1 d . . . . .
H24A H 0.367158 0.419829 0.140422 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3609(3) 0.3951(2) 0.1864(4) 0.077(3) Uani 1 1 d . . . . .
H25A H 0.386486 0.384891 0.203909 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3006(3) 0.4038(2) 0.1743(3) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.283720 0.399935 0.183447 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1686(3) 0.5515(3) 0.0530(4) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.150342 0.542973 0.020759 0.103 Uiso 1 1 calc R U . . .
C28 C 0.1906(4) 0.5808(3) 0.0605(5) 0.099(3) Uani 1 1 d . . . . .
H28A H 0.187086 0.591295 0.033337 0.119 Uiso 1 1 calc R U . . .
C29 C 0.2176(4) 0.5944(3) 0.1073(5) 0.099(3) Uani 1 1 d . . . . .
H29A H 0.233003 0.613575 0.112629 0.119 Uiso 1 1 calc R U . . .
C30 C 0.2210(3) 0.5788(2) 0.1465(4) 0.080(3) Uani 1 1 d . . . . .
H30A H 0.238124 0.587884 0.178478 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1985(3) 0.5489(2) 0.1376(4) 0.071(3) Uani 1 1 d . . . . .
C32 C 0.2013(3) 0.5303(2) 0.1771(3) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.2215(3) 0.5358(2) 0.2279(3) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.237634 0.554345 0.246816 0.083 Uiso 1 1 calc R U . . .
C34 C 0.2124(2) 0.5076(2) 0.2439(3) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.2254(2) 0.4995(2) 0.2941(3) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.2292(3) 0.5242(2) 0.3258(4) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.222638 0.546659 0.314963 0.098 Uiso 1 1 calc R U . . .
C37 C 0.2425(3) 0.5160(3) 0.3731(4) 0.090(3) Uani 1 1 d . . . . .
H37A H 0.244148 0.532356 0.394167 0.109 Uiso 1 1 calc R U . . .
C38 C 0.2533(3) 0.4827(3) 0.3883(3) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.262582 0.477145 0.420458 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2372(2) 0.4664(2) 0.3135(3) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.234908 0.449401 0.292837 0.079 Uiso 1 1 calc R U . . .
Fe2 Fe 0.38889(4) 0.42713(3) 0.48885(4) 0.0666(4) Uani 1 1 d . . . . .
N13 N 0.4118(3) 0.3985(2) 0.5515(2) 0.079(2) Uani 1 1 d . . . . .
N14 N 0.3371(2) 0.40498(17) 0.4699(3) 0.0637(18) Uani 1 1 d . . . . .
N15 N 0.2965(2) 0.40527(17) 0.4320(2) 0.0634(18) Uani 1 1 d . . . . .
H15G H 0.285436 0.415983 0.404282 0.076 Uiso 1 1 calc R U . . .
N16 N 0.1711(3) 0.3678(2) 0.3266(3) 0.082(2) Uani 1 1 d . . . . .
N17 N 0.3784(2) 0.4683(2) 0.5165(3) 0.078(2) Uani 1 1 d . . . . .
N18 N 0.36228(18) 0.45815(17) 0.4306(2) 0.0605(18) Uani 1 1 d . . . . .
N19 N 0.35270(18) 0.45823(17) 0.3839(2) 0.0587(17) Uani 1 1 d . . . . .
H19A H 0.355701 0.441097 0.370588 0.070 Uiso 1 1 calc R U . . .
N20 N 0.2878(2) 0.4777(2) 0.2251(3) 0.072(2) Uani 1 1 d . . . . .
N21 N 0.4447(3) 0.4444(2) 0.5138(3) 0.087(2) Uani 1 1 d . . . . .
N22 N 0.4057(2) 0.39081(18) 0.4633(2) 0.0620(18) Uani 1 1 d . . . . .
N23 N 0.3911(2) 0.36010(19) 0.4400(2) 0.0653(19) Uani 1 1 d . . . . .
H23B H 0.367052 0.352567 0.427112 0.078 Uiso 1 1 calc R U . . .
N24 N 0.3661(2) 0.2740(2) 0.3444(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.4507(3) 0.3947(3) 0.5910(4) 0.102(3) Uani 1 1 d . . . . .
H40A H 0.470947 0.406027 0.591936 0.123 Uiso 1 1 calc R U . . .
C41 C 0.4618(4) 0.3735(4) 0.6317(4) 0.125(5) Uani 1 1 d . . . . .
H41A H 0.489149 0.371110 0.658950 0.150 Uiso 1 1 calc R U . . .
C42 C 0.4329(5) 0.3567(4) 0.6309(5) 0.142(5) Uani 1 1 d . . . . .
H42A H 0.439863 0.343595 0.658054 0.170 Uiso 1 1 calc R U . . .
C43 C 0.3932(4) 0.3595(3) 0.5897(4) 0.114(4) Uani 1 1 d . . . . .
H43A H 0.372985 0.347333 0.587833 0.136 Uiso 1 1 calc R U . . .
C44 C 0.3830(4) 0.3806(3) 0.5502(4) 0.087(3) Uani 1 1 d . . . . .
C45 C 0.3410(3) 0.3855(2) 0.5053(3) 0.071(3) Uani 1 1 d . . . . .
C46 C 0.3031(3) 0.3739(3) 0.4902(4) 0.081(3) Uani 1 1 d . . . . .
H46A H 0.297729 0.360494 0.508247 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2758(3) 0.3865(2) 0.4434(3) 0.066(2) Uani 1 1 d . . . . .
C48 C 0.2316(3) 0.3820(2) 0.4091(4) 0.071(2) Uani 1 1 d . . . . .
C49 C 0.2086(4) 0.3802(3) 0.4271(4) 0.102(3) Uani 1 1 d . . . . .
H49A H 0.221087 0.384119 0.460757 0.122 Uiso 1 1 calc R U . . .
C50 C 0.1671(4) 0.3728(3) 0.3946(5) 0.114(4) Uani 1 1 d . . . . .
H50A H 0.151288 0.371506 0.405692 0.137 Uiso 1 1 calc R U . . .
C51 C 0.1503(3) 0.3672(3) 0.3444(5) 0.100(3) Uani 1 1 d . . . . .
H51A H 0.122457 0.362815 0.322175 0.120 Uiso 1 1 calc R U . . .
C52 C 0.2102(3) 0.3753(2) 0.3586(4) 0.075(3) Uani 1 1 d . . . . .
H52A H 0.224905 0.376238 0.346010 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3868(3) 0.4712(3) 0.5611(4) 0.103(4) Uani 1 1 d . . . . .
H53A H 0.399616 0.452991 0.583195 0.123 Uiso 1 1 calc R U . . .
C54 C 0.3778(4) 0.4993(4) 0.5764(4) 0.124(4) Uani 1 1 d . . . . .
H54A H 0.384646 0.500156 0.608212 0.149 Uiso 1 1 calc R U . . .
C55 C 0.3587(4) 0.5265(4) 0.5445(5) 0.122(4) Uani 1 1 d . . . . .
H55A H 0.352281 0.545850 0.554258 0.146 Uiso 1 1 calc R U . . .
C56 C 0.3488(3) 0.5243(3) 0.4962(4) 0.094(3) Uani 1 1 d . . . . .
H56A H 0.335500 0.542011 0.473368 0.113 Uiso 1 1 calc R U . . .
C57 C 0.3596(3) 0.4953(3) 0.4843(3) 0.075(3) Uani 1 1 d . . . . .
C58 C 0.3523(3) 0.4896(2) 0.4362(3) 0.067(2) Uani 1 1 d . . . . .
C59 C 0.3377(2) 0.5099(2) 0.3948(3) 0.069(2) Uani 1 1 d . . . . .
H59A H 0.329514 0.532564 0.390137 0.083 Uiso 1 1 calc R U . . .
C60 C 0.3379(2) 0.4888(2) 0.3617(3) 0.063(2) Uani 1 1 d . . . . .
C61 C 0.3247(2) 0.4955(2) 0.3106(3) 0.062(2) Uani 1 1 d . . . . .
C62 C 0.3329(3) 0.5265(3) 0.2988(4) 0.083(3) Uani 1 1 d . . . . .
H62A H 0.347963 0.542957 0.323347 0.099 Uiso 1 1 calc R U . . .
C63 C 0.3187(3) 0.5327(2) 0.2507(4) 0.094(3) Uani 1 1 d . . . . .
H63A H 0.323746 0.553350 0.241960 0.113 Uiso 1 1 calc R U . . .
C64 C 0.2970(3) 0.5076(3) 0.2159(4) 0.083(3) Uani 1 1 d . . . . .
H64A H 0.287984 0.511762 0.183540 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3023(3) 0.4724(2) 0.2732(4) 0.066(2) Uani 1 1 d . . . . .
H65A H 0.296616 0.451664 0.280930 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4637(4) 0.4745(3) 0.5385(4) 0.115(4) Uani 1 1 d . . . . .
H66A H 0.450183 0.489567 0.545218 0.138 Uiso 1 1 calc R U . . .
C67 C 0.5008(5) 0.4826(4) 0.5529(5) 0.149(6) Uani 1 1 d . . . . .
H67A H 0.512630 0.503073 0.569523 0.179 Uiso 1 1 calc R U . . .
C68 C 0.5221(4) 0.4612(4) 0.5437(5) 0.123(4) Uani 1 1 d . . . . .
H68A H 0.548152 0.466767 0.554394 0.148 Uiso 1 1 calc R U . . .
C69 C 0.5035(3) 0.4315(3) 0.5182(4) 0.096(3) Uani 1 1 d . . . . .
H69A H 0.516649 0.416867 0.510556 0.115 Uiso 1 1 calc R U . . .
C70 C 0.4661(3) 0.4238(3) 0.5043(3) 0.079(3) Uani 1 1 d . . . . .
C71 C 0.4439(3) 0.3923(2) 0.4774(3) 0.068(2) Uani 1 1 d . . . . .
C72 C 0.4543(3) 0.3630(3) 0.4644(3) 0.071(2) Uani 1 1 d . . . . .
H72A H 0.479101 0.358059 0.470815 0.085 Uiso 1 1 calc R U . . .
C73 C 0.4196(3) 0.3429(2) 0.4397(3) 0.062(2) Uani 1 1 d . . . . .
C74 C 0.4109(3) 0.3100(2) 0.4156(3) 0.065(2) Uani 1 1 d . . . . .
C75 C 0.4402(3) 0.2846(3) 0.4380(4) 0.092(3) Uani 1 1 d . . . . .
H75A H 0.465214 0.288157 0.469021 0.111 Uiso 1 1 calc R U . . .
C76 C 0.4317(3) 0.2540(3) 0.4133(4) 0.109(4) Uani 1 1 d . . . . .
H76A H 0.450758 0.236505 0.427734 0.131 Uiso 1 1 calc R U . . .
C77 C 0.3948(4) 0.2497(3) 0.3674(5) 0.099(3) Uani 1 1 d . . . . .
H77A H 0.389431 0.228901 0.351421 0.119 Uiso 1 1 calc R U . . .
C78 C 0.3741(3) 0.3033(2) 0.3688(3) 0.070(2) Uani 1 1 d . . . . .
H78A H 0.354180 0.320113 0.353900 0.084 Uiso 1 1 calc R U . . .
Fe3 Fe 0.11879(4) 0.25952(3) 0.25883(4) 0.0677(4) Uani 1 1 d . . . . .
N25 N 0.1328(2) 0.2055(2) 0.2791(3) 0.080(2) Uani 1 1 d . . . . .
N26 N 0.14480(19) 0.2426(2) 0.2237(2) 0.0611(18) Uani 1 1 d . . . . .
N27 N 0.15218(19) 0.25491(17) 0.1926(2) 0.0604(18) Uani 1 1 d . . . . .
H27B H 0.148598 0.275854 0.183484 0.072 Uiso 1 1 calc R U . . .
N28 N 0.2146(2) 0.27278(17) 0.1267(3) 0.0661(19) Uani 1 1 d . . . . .
N29 N 0.0572(2) 0.2499(2) 0.1904(3) 0.079(2) Uani 1 1 d . . . . .
N30 N 0.0982(2) 0.30792(18) 0.2219(3) 0.0629(18) Uani 1 1 d . . . . .
N31 N 0.1122(2) 0.3399(2) 0.2314(3) 0.0663(19) Uani 1 1 d . . . . .
H31A H 0.136261 0.345923 0.256756 0.080 Uiso 1 1 calc R U . . .
N32 N 0.1352(2) 0.4440(2) 0.2080(3) 0.077(2) Uani 1 1 d . . . . .
N33 N 0.1010(2) 0.2692(2) 0.3072(3) 0.087(2) Uani 1 1 d . . . . .
N34 N 0.1735(2) 0.27543(17) 0.3279(3) 0.0654(19) Uani 1 1 d . . . . .
N35 N 0.2136(2) 0.27859(16) 0.3493(3) 0.0691(19) Uani 1 1 d . . . . .
H35A H 0.223593 0.276241 0.333372 0.083 Uiso 1 1 calc R U . . .
N36 N 0.3383(2) 0.31597(19) 0.4402(3) 0.081(2) Uani 1 1 d . . . . .
C79 C 0.1278(4) 0.1870(4) 0.3102(4) 0.117(4) Uani 1 1 d . . . . .
H79A H 0.115751 0.197355 0.323054 0.141 Uiso 1 1 calc R U . . .
C80 C 0.1405(5) 0.1528(4) 0.3224(5) 0.140(5) Uani 1 1 d . . . . .
H80A H 0.137455 0.140898 0.343725 0.168 Uiso 1 1 calc R U . . .
C81 C 0.1573(4) 0.1376(3) 0.3030(5) 0.123(4) Uani 1 1 d . . . . .
H81A H 0.165432 0.114972 0.310501 0.147 Uiso 1 1 calc R U . . .
C82 C 0.1622(3) 0.1555(3) 0.2722(4) 0.092(3) Uani 1 1 d . . . . .
H82A H 0.174020 0.145082 0.259180 0.111 Uiso 1 1 calc R U . . .
C83 C 0.1495(3) 0.1892(3) 0.2603(3) 0.068(2) Uani 1 1 d . . . . .
C84 C 0.1547(2) 0.2098(2) 0.2287(3) 0.057(2) Uani 1 1 d . . . . .
C85 C 0.1676(2) 0.2012(2) 0.2006(3) 0.064(2) Uani 1 1 d . . . . .
H85A H 0.175768 0.179851 0.197800 0.077 Uiso 1 1 calc R U . . .
C86 C 0.1657(2) 0.2310(2) 0.1774(3) 0.059(2) Uani 1 1 d . . . . .
C87 C 0.1772(2) 0.2378(2) 0.1446(3) 0.057(2) Uani 1 1 d . . . . .
C88 C 0.1663(3) 0.2160(2) 0.1065(4) 0.076(3) Uani 1 1 d . . . . .
H88A H 0.151456 0.196452 0.100910 0.091 Uiso 1 1 calc R U . . .
C89 C 0.1776(3) 0.2233(3) 0.0770(4) 0.088(3) Uani 1 1 d . . . . .
H89A H 0.168947 0.209805 0.049519 0.106 Uiso 1 1 calc R U . . .
C90 C 0.2024(3) 0.2518(3) 0.0891(4) 0.087(3) Uani 1 1 d . . . . .
H90A H 0.210958 0.256239 0.069640 0.104 Uiso 1 1 calc R U . . .
C91 C 0.2017(2) 0.2656(2) 0.1535(3) 0.061(2) Uani 1 1 d . . . . .
H91A H 0.209610 0.279974 0.179854 0.074 Uiso 1 1 calc R U . . .
C92 C 0.0378(3) 0.2194(3) 0.1731(5) 0.103(3) Uani 1 1 d . . . . .
H92A H 0.049970 0.200392 0.193592 0.124 Uiso 1 1 calc R U . . .
C93 C 0.0014(4) 0.2152(3) 0.1271(5) 0.119(4) Uani 1 1 d . . . . .
H93A H -0.010326 0.193731 0.116680 0.143 Uiso 1 1 calc R U . . .
C94 C -0.0182(3) 0.2429(3) 0.0961(4) 0.108(4) Uani 1 1 d . . . . .
H94A H -0.043162 0.240244 0.064798 0.130 Uiso 1 1 calc R U . . .
C95 C 0.0003(3) 0.2751(3) 0.1125(4) 0.087(3) Uani 1 1 d . . . . .
H95A H -0.012149 0.294336 0.092740 0.104 Uiso 1 1 calc R U . . .
C96 C 0.0377(3) 0.2770(2) 0.1594(4) 0.069(2) Uani 1 1 d . . . . .
C97 C 0.0598(3) 0.3089(2) 0.1792(3) 0.066(2) Uani 1 1 d . . . . .
C98 C 0.0504(3) 0.3423(3) 0.1623(3) 0.072(2) Uani 1 1 d . . . . .
H98A H 0.025826 0.350013 0.133448 0.086 Uiso 1 1 calc R U . . .
C99 C 0.0837(3) 0.3617(2) 0.1957(3) 0.065(2) Uani 1 1 d . . . . .
C100 C 0.0907(3) 0.3990(2) 0.1963(3) 0.069(2) Uani 1 1 d . . . . .
C101 C 0.0600(3) 0.4222(3) 0.1821(4) 0.090(3) Uani 1 1 d . . . . .
H10B H 0.034764 0.415067 0.172784 0.108 Uiso 1 1 calc R U . . .
C102 C 0.0680(3) 0.4560(3) 0.1822(4) 0.105(3) Uani 1 1 d . . . . .
H10C H 0.048533 0.472357 0.173866 0.126 Uiso 1 1 calc R U . . .
C103 C 0.1059(4) 0.4657(3) 0.1950(4) 0.091(3) Uani 1 1 d . . . . .
H10D H 0.110607 0.488756 0.194280 0.109 Uiso 1 1 calc R U . . .
C104 C 0.1275(3) 0.4112(2) 0.2088(3) 0.068(2) Uani 1 1 d . . . . .
H10E H 0.147863 0.395536 0.218181 0.082 Uiso 1 1 calc R U . . .
C105 C 0.0631(4) 0.2672(3) 0.2932(5) 0.132(4) Uani 1 1 d . U . . .
H10F H 0.041619 0.261797 0.260297 0.158 Uiso 1 1 calc R U . . .
C106 C 0.0557(4) 0.2733(4) 0.3287(5) 0.136(3) Uani 1 1 d . U . . .
H10G H 0.029602 0.269985 0.319392 0.164 Uiso 1 1 calc R U . . .
C107 C 0.0860(4) 0.2838(4) 0.3758(5) 0.134(4) Uani 1 1 d . U . . .
H10H H 0.080769 0.288710 0.398389 0.160 Uiso 1 1 calc R U . . .
C108 C 0.1245(3) 0.2870(3) 0.3891(4) 0.100(3) Uani 1 1 d . . . . .
H10I H 0.146136 0.294182 0.420993 0.120 Uiso 1 1 calc R U . . .
C109 C 0.1306(3) 0.2793(2) 0.3536(4) 0.083(3) Uani 1 1 d . . . . .
C110 C 0.1720(3) 0.2811(2) 0.3661(4) 0.070(2) Uani 1 1 d . . . . .
C111 C 0.2095(3) 0.2873(2) 0.4094(4) 0.075(3) Uani 1 1 d . . . . .
H11C H 0.215586 0.291776 0.440352 0.090 Uiso 1 1 calc R U . . .
C112 C 0.2363(3) 0.2859(2) 0.3989(4) 0.069(2) Uani 1 1 d . . . . .
C113 C 0.2808(3) 0.2903(2) 0.4294(3) 0.071(2) Uani 1 1 d . . . . .
C114 C 0.3056(3) 0.2777(3) 0.4767(4) 0.099(3) Uani 1 1 d . . . . .
H11D H 0.294608 0.265058 0.489280 0.118 Uiso 1 1 calc R U . . .
C115 C 0.3466(4) 0.2838(3) 0.5057(4) 0.115(4) Uani 1 1 d . . . . .
H11E H 0.363887 0.275046 0.537879 0.138 Uiso 1 1 calc R U . . .
C116 C 0.3618(3) 0.3029(3) 0.4866(4) 0.099(3) Uani 1 1 d . . . . .
H11F H 0.389700 0.307081 0.506608 0.119 Uiso 1 1 calc R U . . .
C117 C 0.2984(3) 0.3095(2) 0.4127(3) 0.070(2) Uani 1 1 d . . . . .
H11G H 0.281475 0.318303 0.380461 0.084 Uiso 1 1 calc R U . . .
Fe4 Fe 0.35081(4) 0.26931(3) 0.19389(5) 0.0680(4) Uani 1 1 d . . . . .
N37 N 0.3218(3) 0.23461(19) 0.1382(3) 0.088(2) Uani 1 1 d . . . . .
N38 N 0.31688(19) 0.24675(16) 0.2089(3) 0.0600(18) Uani 1 1 d . . . . .
N39 N 0.31195(19) 0.24756(16) 0.2451(2) 0.0565(17) Uani 1 1 d . . . . .
H39B H 0.322350 0.262744 0.268176 0.068 Uiso 1 1 calc R U . . .
N40 N 0.2544(2) 0.2428(2) 0.3189(3) 0.071(2) Uani 1 1 d . . . . .
N41 N 0.3805(3) 0.2904(2) 0.1702(3) 0.083(2) Uani 1 1 d . . . . .
N42 N 0.3109(2) 0.30352(16) 0.1478(3) 0.0636(19) Uani 1 1 d . . . . .
N43 N 0.2724(2) 0.31308(17) 0.1290(3) 0.0599(18) Uani 1 1 d . . . . .
H43B H 0.259578 0.305498 0.139794 0.072 Uiso 1 1 calc R U . . .
N44 N 0.1649(2) 0.37444(18) 0.0707(3) 0.072(2) Uani 1 1 d . . . . .
N45 N 0.3964(2) 0.23811(17) 0.2426(3) 0.084(2) Uani 1 1 d . . . . .
N46 N 0.38096(18) 0.29917(17) 0.2530(3) 0.0609(18) Uani 1 1 d . . . . .
N47 N 0.37888(19) 0.33122(16) 0.2651(3) 0.0579(17) Uani 1 1 d . . . . .
H47A H 0.358672 0.344736 0.245987 0.070 Uiso 1 1 calc R U . . .
N48 N 0.3907(2) 0.41895(18) 0.3531(3) 0.0677(19) Uani 1 1 d . . . . .
C118 C 0.3222(4) 0.2334(3) 0.0983(5) 0.125(3) Uani 1 1 d . U . . .
H11H H 0.339816 0.247523 0.097512 0.150 Uiso 1 1 calc R U . . .
C119 C 0.2964(4) 0.2110(3) 0.0580(5) 0.138(3) Uani 1 1 d . U . . .
H11I H 0.295698 0.211796 0.029921 0.165 Uiso 1 1 calc R U . . .
C120 C 0.2719(4) 0.1877(3) 0.0599(5) 0.134(3) Uani 1 1 d . U . . .
H12B H 0.256107 0.171927 0.034468 0.161 Uiso 1 1 calc R U . . .
C121 C 0.2719(4) 0.1890(3) 0.1017(4) 0.117(3) Uani 1 1 d . U . . .
H12C H 0.256127 0.173763 0.104393 0.141 Uiso 1 1 calc R U . . .
C122 C 0.2961(3) 0.2134(2) 0.1393(4) 0.091(3) Uani 1 1 d . U . . .
C123 C 0.2960(3) 0.2191(2) 0.1818(3) 0.062(2) Uani 1 1 d . . . . .
C124 C 0.2779(3) 0.2025(2) 0.1994(4) 0.072(3) Uani 1 1 d . . . . .
H12D H 0.262038 0.182895 0.186634 0.087 Uiso 1 1 calc R U . . .
C125 C 0.2883(2) 0.2211(2) 0.2402(3) 0.058(2) Uani 1 1 d . . . . .
C126 C 0.2774(2) 0.2176(2) 0.2739(3) 0.060(2) Uani 1 1 d . . . . .
C127 C 0.2758(3) 0.1859(3) 0.2895(4) 0.080(3) Uani 1 1 d . . . . .
H12E H 0.282643 0.166712 0.279943 0.096 Uiso 1 1 calc R U . . .
C128 C 0.2637(3) 0.1829(3) 0.3204(4) 0.099(3) Uani 1 1 d . . . . .
H12F H 0.262301 0.161532 0.331192 0.118 Uiso 1 1 calc R U . . .
C129 C 0.2539(3) 0.2113(3) 0.3344(3) 0.085(3) Uani 1 1 d . . . . .
H12G H 0.246706 0.208867 0.355542 0.102 Uiso 1 1 calc R U . . .
C130 C 0.2666(2) 0.2450(2) 0.2901(3) 0.065(2) Uani 1 1 d . . . . .
H13B H 0.267923 0.266652 0.279962 0.077 Uiso 1 1 calc R U . . .
C131 C 0.4188(3) 0.2824(3) 0.1864(4) 0.101(3) Uani 1 1 d . . . . .
H13C H 0.433463 0.265968 0.211167 0.121 Uiso 1 1 calc R U . . .
C132 C 0.4365(4) 0.2976(3) 0.1677(6) 0.125(4) Uani 1 1 d . . . . .
H13D H 0.462856 0.291890 0.179735 0.150 Uiso 1 1 calc R U . . .
C133 C 0.4144(5) 0.3219(4) 0.1301(7) 0.153(6) Uani 1 1 d . . . . .
H13E H 0.426045 0.331741 0.116452 0.184 Uiso 1 1 calc R U . . .
C134 C 0.3746(4) 0.3319(3) 0.1121(5) 0.109(4) Uani 1 1 d . . . . .
H13F H 0.359800 0.348470 0.087646 0.131 Uiso 1 1 calc R U . . .
C135 C 0.3596(3) 0.3148(3) 0.1341(4) 0.081(3) Uani 1 1 d . . . . .
C136 C 0.3186(3) 0.3220(2) 0.1196(4) 0.075(3) Uani 1 1 d . . . . .
C137 C 0.2856(3) 0.3422(2) 0.0846(4) 0.074(3) Uani 1 1 d . . . . .
H13G H 0.283676 0.356839 0.061529 0.089 Uiso 1 1 calc R U . . .
C138 C 0.2565(3) 0.3360(2) 0.0912(3) 0.064(2) Uani 1 1 d . . . . .
C139 C 0.2156(3) 0.3500(2) 0.0657(4) 0.066(2) Uani 1 1 d . . . . .
C140 C 0.1898(4) 0.3550(2) 0.0138(4) 0.081(3) Uani 1 1 d . . . . .
H14B H 0.198698 0.349484 -0.004857 0.097 Uiso 1 1 calc R U . . .
C141 C 0.1514(4) 0.3680(3) -0.0094(4) 0.090(3) Uani 1 1 d . . . . .
H14C H 0.133540 0.370205 -0.043923 0.108 Uiso 1 1 calc R U . . .
C142 C 0.1397(3) 0.3777(2) 0.0200(4) 0.087(3) Uani 1 1 d . . . . .
H14D H 0.113795 0.386842 0.004401 0.104 Uiso 1 1 calc R U . . .
C143 C 0.2010(3) 0.3606(2) 0.0923(3) 0.067(2) Uani 1 1 d . . . . .
H14E H 0.217746 0.357703 0.126716 0.081 Uiso 1 1 calc R U . . .
C144 C 0.4000(3) 0.2046(3) 0.2362(5) 0.122(4) Uani 1 1 d . . . . .
H14F H 0.380959 0.194393 0.205385 0.146 Uiso 1 1 calc R U . . .
C145 C 0.4328(4) 0.1851(3) 0.2765(6) 0.132(4) Uani 1 1 d . U . . .
H14G H 0.434655 0.162227 0.271063 0.159 Uiso 1 1 calc R U . . .
C146 C 0.4611(4) 0.1981(3) 0.3219(6) 0.135(4) Uani 1 1 d . U . . .
H14H H 0.481790 0.184524 0.347600 0.162 Uiso 1 1 calc R U . . .
C147 C 0.4587(3) 0.2334(2) 0.3296(5) 0.116(3) Uani 1 1 d . U . . .
H14I H 0.477871 0.244148 0.359896 0.140 Uiso 1 1 calc R U . . .
C148 C 0.4244(3) 0.2514(2) 0.2873(5) 0.088(3) Uani 1 1 d . U . . .
C149 C 0.4170(3) 0.2872(2) 0.2931(4) 0.079(3) Uani 1 1 d . U . . .
C150 C 0.4380(3) 0.3117(2) 0.3306(4) 0.075(3) Uani 1 1 d . . . . .
H15B H 0.463403 0.309501 0.361550 0.090 Uiso 1 1 calc R U . . .
C151 C 0.4132(3) 0.3397(2) 0.3119(3) 0.059(2) Uani 1 1 d . . . . .
C152 C 0.4185(2) 0.3731(2) 0.3343(3) 0.059(2) Uani 1 1 d . . . . .
C153 C 0.4562(3) 0.3887(3) 0.3634(4) 0.083(3) Uani 1 1 d . . . . .
H15C H 0.478537 0.378343 0.368138 0.100 Uiso 1 1 calc R U . . .
C154 C 0.4608(3) 0.4194(3) 0.3853(4) 0.092(3) Uani 1 1 d . . . . .
H15D H 0.485803 0.430475 0.403888 0.110 Uiso 1 1 calc R U . . .
C155 C 0.4281(3) 0.4334(2) 0.3796(3) 0.082(3) Uani 1 1 d . . . . .
H15E H 0.431623 0.454229 0.394797 0.099 Uiso 1 1 calc R U . . .
C156 C 0.3876(3) 0.3890(2) 0.3311(3) 0.064(2) Uani 1 1 d . . . . .
H15F H 0.362288 0.378336 0.312179 0.076 Uiso 1 1 calc R U . . .
Fe5 Fe 0.25078(3) 0.36188(3) 0.25813(4) 0.0553(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28352(6) 0.33202(5) 0.23752(8) 0.0707(6) Uani 1 1 d . . . . .
Cl2 Cl 0.21769(7) 0.40370(5) 0.20471(8) 0.0726(6) Uani 1 1 d . . . . .
Cl3 Cl 0.29532(6) 0.38319(6) 0.33326(8) 0.0736(6) Uani 1 1 d . . . . .
Cl4 Cl 0.20762(7) 0.32904(6) 0.25793(8) 0.0759(6) Uani 1 1 d . . . . .
Fe6 Fe 0.500000 0.39244(9) 0.250000 0.1424(11) Uani 1 2 d S T P . .
Cl5 Cl 0.47140(12) 0.36053(13) 0.27312(16) 0.1736(17) Uani 1 1 d . . . . .
Cl6 Cl 0.54674(13) 0.42442(16) 0.3126(2) 0.229(3) Uani 1 1 d . . . . .
F1 F 0.2964(2) 0.58370(14) 0.3337(2) 0.135(2) Uani 1 1 d D U . . .
F2 F 0.2980(2) 0.64119(15) 0.3351(3) 0.153(3) Uani 1 1 d D U . . .
F3 F 0.2904(3) 0.61252(18) 0.2729(3) 0.187(3) Uani 1 1 d D U . . .
F4 F 0.2422(2) 0.6134(2) 0.2810(4) 0.212(4) Uani 1 1 d D U . . .
B1 B 0.2850(4) 0.6129(2) 0.3087(4) 0.115(3) Uani 1 1 d D U . . .
F5 F 0.2441(3) 0.6073(2) 0.4834(3) 0.211(4) Uani 1 1 d D U . . .
F6 F 0.3106(3) 0.6003(2) 0.5268(3) 0.198(3) Uani 1 1 d D U . . .
F7 F 0.2673(3) 0.5570(2) 0.4910(4) 0.231(4) Uani 1 1 d D U . . .
F8 F 0.2710(3) 0.5916(3) 0.4455(3) 0.250(4) Uani 1 1 d D U . . .
B2 B 0.2730(4) 0.5908(4) 0.4866(5) 0.168(4) Uani 1 1 d D U . . .
F9 F 0.5857(2) 0.3080(2) 0.4934(4) 0.232(4) Uani 1 1 d D U . . .
F10 F 0.5276(3) 0.3333(3) 0.4655(4) 0.239(4) Uani 1 1 d D U . . .
F11 F 0.5285(3) 0.2867(4) 0.4331(5) 0.354(8) Uani 1 1 d D U . . .
F12 F 0.5440(4) 0.2859(4) 0.5050(6) 0.333(6) Uani 1 1 d D U . . .
B3 B 0.5467(4) 0.3048(4) 0.4743(6) 0.207(5) Uani 1 1 d D U . . .
F13 F 0.2416(4) 0.1810(4) 0.4092(4) 0.320(7) Uani 1 1 d D U . . .
F14 F 0.2184(4) 0.1767(4) 0.4516(4) 0.284(5) Uani 1 1 d D U . . .
F15 F 0.2788(4) 0.1904(4) 0.4864(4) 0.309(6) Uani 1 1 d D U . . .
F16 F 0.2568(5) 0.1413(3) 0.4573(5) 0.322(6) Uani 1 1 d D U . . .
B4 B 0.2485(5) 0.1738(4) 0.4497(5) 0.241(5) Uani 1 1 d D U . . .
F17 F 0.5363(4) 0.0990(3) 0.4490(5) 0.320(7) Uani 1 1 d D U . . .
F18 F 0.5415(5) 0.1214(6) 0.3950(7) 0.439(10) Uani 1 1 d D U . . .
F19 F 0.4835(4) 0.1122(4) 0.3765(6) 0.405(9) Uani 1 1 d D U . . .
F20 F 0.5211(6) 0.1508(4) 0.4275(7) 0.456(11) Uani 1 1 d D U . . .
B5 B 0.5200(5) 0.1200(4) 0.4119(6) 0.363(9) Uani 1 1 d D U . . .
F21 F -0.0237(3) 0.1638(3) 0.2521(3) 0.203(4) Uani 1 1 d . U . . .
F22 F 0.0219(4) 0.2024(2) 0.2916(3) 0.248(5) Uani 1 1 d . U . . .
B6 B 0.000000 0.1844(8) 0.250000 0.147(5) Uani 1 2 d S TU P . .
F23 F 0.6408(4) 0.2236(3) 0.4716(4) 0.293(5) Uani 1 1 d D U . . .
F24 F 0.5947(7) 0.2617(4) 0.4590(9) 0.519(12) Uani 1 1 d D U . . .
F25 F 0.5742(6) 0.2147(6) 0.4121(6) 0.491(11) Uani 1 1 d D U . . .
F26 F 0.6026(5) 0.2106(4) 0.4959(6) 0.351(6) Uani 1 1 d D U . . .
B7 B 0.6034(5) 0.2262(5) 0.4599(7) 0.412(9) Uani 1 1 d D U . . .
O1S O 0.5709(4) 0.4326(4) 0.4934(5) 0.237(5) Uani 1 1 d D U . . .
C1S C 0.5897(6) 0.4092(4) 0.4933(9) 0.188(6) Uani 1 1 d D U . . .
C2S C 0.5809(5) 0.3962(5) 0.4462(5) 0.208(6) Uani 1 1 d D U . . .
H2SA H 0.598949 0.377619 0.453782 0.312 Uiso 1 1 calc R U . . .
H2SB H 0.553165 0.388392 0.424360 0.312 Uiso 1 1 calc R U . . .
H2SC H 0.584878 0.414048 0.430215 0.312 Uiso 1 1 calc R U . . .
C3S C 0.6229(5) 0.3910(5) 0.5392(6) 0.242(8) Uani 1 1 d D U . . .
H3SA H 0.633583 0.373334 0.530352 0.363 Uiso 1 1 calc R U . . .
H3SB H 0.644301 0.406684 0.561601 0.363 Uiso 1 1 calc R U . . .
H3SC H 0.612317 0.381056 0.555136 0.363 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 97.5(3) . . ?
N10 Fe1 N6 95.8(3) . . ?
N2 Fe1 N6 97.0(3) . . ?
N10 Fe1 N1 91.5(3) . . ?
N2 Fe1 N1 79.4(3) . . ?
N6 Fe1 N1 172.3(3) . . ?
N10 Fe1 N9 78.5(3) . . ?
N2 Fe1 N9 171.9(3) . . ?
N6 Fe1 N9 90.4(3) . . ?
N1 Fe1 N9 93.6(3) . . ?
N10 Fe1 N5 170.1(3) . . ?
N2 Fe1 N5 91.4(3) . . ?
N6 Fe1 N5 78.8(3) . . ?
N1 Fe1 N5 94.3(3) . . ?
N9 Fe1 N5 93.1(3) . . ?
C1 N1 C5 117.0(9) . . ?
C1 N1 Fe1 128.1(9) . . ?
C5 N1 Fe1 114.8(6) . . ?
C6 N2 N3 103.6(7) . . ?
C6 N2 Fe1 117.4(6) . . ?
N3 N2 Fe1 138.5(6) . . ?
C8 N3 N2 112.1(7) . . ?
C8 N3 H3B 124.0 . . ?
N2 N3 H3B 124.0 . . ?
C13 N4 C12 117.0(8) . . ?
C18 N5 C14 118.6(8) . . ?
C18 N5 Fe1 114.9(5) . . ?
C14 N5 Fe1 126.5(8) . . ?
C19 N6 N7 105.1(7) . . ?
C19 N6 Fe1 115.4(6) . . ?
N7 N6 Fe1 139.0(6) . . ?
N6 N7 C21 112.0(6) . . ?
N6 N7 H7B 124.0 . . ?
C21 N7 H7B 124.0 . . ?
C26 N8 C25 116.2(7) . . ?
C31 N9 C27 117.3(8) . . ?
C31 N9 Fe1 115.4(6) . . ?
C27 N9 Fe1 127.3(7) . . ?
C32 N10 N11 104.8(6) . . ?
C32 N10 Fe1 117.0(6) . . ?
N11 N10 Fe1 138.1(6) . . ?
C34 N11 N10 111.5(6) . . ?
C34 N11 H11B 124.3 . . ?
N10 N11 H11B 124.3 . . ?
C39 N12 C38 116.4(8) . . ?
N1 C1 C2 123.1(12) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.8(11) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 116.2(11) . . ?
C5 C4 H4A 121.9 . . ?
C3 C4 H4A 121.9 . . ?
N1 C5 C4 123.7(9) . . ?
N1 C5 C6 114.4(9) . . ?
C4 C5 C6 121.9(11) . . ?
N2 C6 C7 113.3(8) . . ?
N2 C6 C5 113.5(9) . . ?
C7 C6 C5 133.2(10) . . ?
C8 C7 C6 103.1(8) . . ?
C8 C7 H7A 128.5 . . ?
C6 C7 H7A 128.5 . . ?
N3 C8 C7 107.9(8) . . ?
N3 C8 C9 122.9(8) . . ?
C7 C8 C9 129.2(10) . . ?
C10 C9 C13 117.8(9) . . ?
C10 C9 C8 121.3(9) . . ?
C13 C9 C8 120.8(8) . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 116.8(9) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
N4 C12 C11 123.8(9) . . ?
N4 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
N4 C13 C9 123.3(8) . . ?
N4 C13 H13A 118.3 . . ?
C9 C13 H13A 118.3 . . ?
C15 C14 N5 122.2(10) . . ?
C15 C14 H14A 118.9 . . ?
N5 C14 H14A 118.9 . . ?
C14 C15 C16 120.3(10) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.1(10) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 117.5(10) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
N5 C18 C17 122.3(8) . . ?
N5 C18 C19 114.8(8) . . ?
C17 C18 C19 122.9(10) . . ?
N6 C19 C20 110.0(7) . . ?
N6 C19 C18 115.8(9) . . ?
C20 C19 C18 134.2(10) . . ?
C21 C20 C19 106.9(8) . . ?
C21 C20 H20A 126.5 . . ?
C19 C20 H20A 126.5 . . ?
C20 C21 N7 106.0(7) . . ?
C20 C21 C22 131.6(9) . . ?
N7 C21 C22 122.4(8) . . ?
C23 C22 C26 119.6(8) . . ?
C23 C22 C21 119.4(8) . . ?
C26 C22 C21 120.9(9) . . ?
C22 C23 C24 117.9(9) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 H23A 121.1 . . ?
C25 C24 C23 119.8(9) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 N8 123.6(8) . . ?
C24 C25 H25A 118.2 . . ?
N8 C25 H25A 118.2 . . ?
N8 C26 C22 122.9(8) . . ?
N8 C26 H26A 118.5 . . ?
C22 C26 H26A 118.5 . . ?
N9 C27 C28 122.0(9) . . ?
N9 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C29 C28 C27 120.9(10) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 117.8(10) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
C29 C30 C31 119.8(9) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N9 C31 C30 122.1(9) . . ?
N9 C31 C32 114.7(8) . . ?
C30 C31 C32 123.1(9) . . ?
N10 C32 C33 111.4(7) . . ?
N10 C32 C31 114.1(8) . . ?
C33 C32 C31 134.4(9) . . ?
C34 C33 C32 104.7(7) . . ?
C34 C33 H33A 127.7 . . ?
C32 C33 H33A 127.7 . . ?
N11 C34 C33 107.6(7) . . ?
N11 C34 C35 123.3(8) . . ?
C33 C34 C35 129.1(8) . . ?
C36 C35 C39 116.6(8) . . ?
C36 C35 C34 121.9(8) . . ?
C39 C35 C34 121.4(8) . . ?
C37 C36 C35 120.6(9) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C36 C37 C38 117.8(9) . . ?
C36 C37 H37A 121.1 . . ?
C38 C37 H37A 121.1 . . ?
N12 C38 C37 124.3(9) . . ?
N12 C38 H38A 117.8 . . ?
C37 C38 H38A 117.8 . . ?
N12 C39 C35 124.2(8) . . ?
N12 C39 H39A 117.9 . . ?
C35 C39 H39A 117.9 . . ?
N18 Fe2 N22 98.0(3) . . ?
N18 Fe2 N14 96.3(3) . . ?
N22 Fe2 N14 97.8(3) . . ?
N18 Fe2 N21 90.6(3) . . ?
N22 Fe2 N21 79.2(3) . . ?
N14 Fe2 N21 172.9(3) . . ?
N18 Fe2 N17 79.8(3) . . ?
N22 Fe2 N17 171.8(3) . . ?
N14 Fe2 N17 90.4(3) . . ?
N21 Fe2 N17 92.9(3) . . ?
N18 Fe2 N13 172.0(3) . . ?
N22 Fe2 N13 89.4(3) . . ?
N14 Fe2 N13 79.9(3) . . ?
N21 Fe2 N13 93.5(4) . . ?
N17 Fe2 N13 93.2(3) . . ?
C40 N13 C44 118.2(9) . . ?
C40 N13 Fe2 127.7(9) . . ?
C44 N13 Fe2 114.0(6) . . ?
C45 N14 N15 104.7(7) . . ?
C45 N14 Fe2 115.7(6) . . ?
N15 N14 Fe2 139.4(6) . . ?
C47 N15 N14 111.2(6) . . ?
C47 N15 H15G 124.4 . . ?
N14 N15 H15G 124.4 . . ?
C51 N16 C52 116.4(8) . . ?
C53 N17 C57 117.6(8) . . ?
C53 N17 Fe2 127.2(8) . . ?
C57 N17 Fe2 115.2(6) . . ?
C58 N18 N19 105.1(6) . . ?
C58 N18 Fe2 117.1(6) . . ?
N19 N18 Fe2 137.6(6) . . ?
C60 N19 N18 110.9(6) . . ?
C60 N19 H19A 124.6 . . ?
N18 N19 H19A 124.6 . . ?
C64 N20 C65 115.6(7) . . ?
C70 N21 C66 115.9(9) . . ?
C70 N21 Fe2 115.8(6) . . ?
C66 N21 Fe2 128.3(9) . . ?
C71 N22 N23 104.7(7) . . ?
C71 N22 Fe2 117.3(6) . . ?
N23 N22 Fe2 137.2(6) . . ?
C73 N23 N22 111.2(7) . . ?
C73 N23 H23B 124.4 . . ?
N22 N23 H23B 124.4 . . ?
C78 N24 C77 117.0(8) . . ?
N13 C40 C41 121.0(11) . . ?
N13 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 120.3(11) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 118.8(12) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C42 C43 C44 119.8(12) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
N13 C44 C43 121.8(10) . . ?
N13 C44 C45 115.4(9) . . ?
C43 C44 C45 122.8(13) . . ?
N14 C45 C46 111.1(7) . . ?
N14 C45 C44 114.7(10) . . ?
C46 C45 C44 134.2(10) . . ?
C47 C46 C45 105.2(8) . . ?
C47 C46 H46A 127.4 . . ?
C45 C46 H46A 127.4 . . ?
N15 C47 C46 107.8(8) . . ?
N15 C47 C48 123.0(8) . . ?
C46 C47 C48 129.1(10) . . ?
C52 C48 C49 115.4(9) . . ?
C52 C48 C47 123.4(9) . . ?
C49 C48 C47 120.7(10) . . ?
C50 C49 C48 120.1(10) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 116.8(11) . . ?
C49 C50 H50A 121.6 . . ?
C51 C50 H50A 121.6 . . ?
N16 C51 C50 124.7(10) . . ?
N16 C51 H51A 117.7 . . ?
C50 C51 H51A 117.7 . . ?
N16 C52 C48 126.5(9) . . ?
N16 C52 H52A 116.7 . . ?
C48 C52 H52A 116.7 . . ?
N17 C53 C54 123.6(10) . . ?
N17 C53 H53A 118.2 . . ?
C54 C53 H53A 118.2 . . ?
C53 C54 C55 119.6(10) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
C54 C55 C56 118.6(10) . . ?
C54 C55 H55A 120.7 . . ?
C56 C55 H55A 120.7 . . ?
C57 C56 C55 117.9(10) . . ?
C57 C56 H56A 121.1 . . ?
C55 C56 H56A 121.1 . . ?
C56 C57 N17 122.8(9) . . ?
C56 C57 C58 124.2(10) . . ?
N17 C57 C58 113.1(8) . . ?
N18 C58 C59 111.6(7) . . ?
N18 C58 C57 114.7(8) . . ?
C59 C58 C57 133.7(9) . . ?
C58 C59 C60 104.6(7) . . ?
C58 C59 H59A 127.7 . . ?
C60 C59 H59A 127.7 . . ?
N19 C60 C59 107.9(7) . . ?
N19 C60 C61 121.6(8) . . ?
C59 C60 C61 130.4(9) . . ?
C65 C61 C62 117.6(8) . . ?
C65 C61 C60 121.7(9) . . ?
C62 C61 C60 120.6(8) . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62A 120.2 . . ?
C61 C62 H62A 120.2 . . ?
C64 C63 C62 118.1(9) . . ?
C64 C63 H63A 120.9 . . ?
C62 C63 H63A 120.9 . . ?
N20 C64 C63 124.7(9) . . ?
N20 C64 H64A 117.6 . . ?
C63 C64 H64A 117.6 . . ?
C61 C65 N20 124.3(8) . . ?
C61 C65 H65A 117.9 . . ?
N20 C65 H65A 117.9 . . ?
C67 C66 N21 121.8(13) . . ?
C67 C66 H66A 119.1 . . ?
N21 C66 H66A 119.1 . . ?
C66 C67 C68 121.3(12) . . ?
C66 C67 H67A 119.3 . . ?
C68 C67 H67A 119.3 . . ?
C69 C68 C67 117.9(11) . . ?
C69 C68 H68A 121.0 . . ?
C67 C68 H68A 121.0 . . ?
C70 C69 C68 119.7(11) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C69 C70 N21 123.3(9) . . ?
C69 C70 C71 123.7(11) . . ?
N21 C70 C71 113.0(9) . . ?
N22 C71 C72 112.1(8) . . ?
N22 C71 C70 114.2(10) . . ?
C72 C71 C70 133.8(10) . . ?
C73 C72 C71 104.9(8) . . ?
C73 C72 H72A 127.5 . . ?
C71 C72 H72A 127.5 . . ?
N23 C73 C72 107.1(8) . . ?
N23 C73 C74 121.5(8) . . ?
C72 C73 C74 131.3(10) . . ?
C75 C74 C78 118.0(8) . . ?
C75 C74 C73 119.9(8) . . ?
C78 C74 C73 122.1(8) . . ?
C76 C75 C74 118.7(8) . . ?
C76 C75 H75A 120.7 . . ?
C74 C75 H75A 120.6 . . ?
C77 C76 C75 119.3(9) . . ?
C77 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
N24 C77 C76 123.4(9) . . ?
N24 C77 H77A 118.3 . . ?
C76 C77 H77A 118.3 . . ?
N24 C78 C74 123.5(8) . . ?
N24 C78 H78A 118.2 . . ?
C74 C78 H78A 118.2 . . ?
N34 Fe3 N26 98.1(3) . . ?
N34 Fe3 N30 99.0(3) . . ?
N26 Fe3 N30 96.3(3) . . ?
N34 Fe3 N29 169.9(3) . . ?
N26 Fe3 N29 90.9(3) . . ?
N30 Fe3 N29 75.3(3) . . ?
N34 Fe3 N33 75.4(3) . . ?
N26 Fe3 N33 167.9(3) . . ?
N30 Fe3 N33 94.8(3) . . ?
N29 Fe3 N33 96.5(3) . . ?
N34 Fe3 N25 92.3(3) . . ?
N26 Fe3 N25 75.2(3) . . ?
N30 Fe3 N25 166.8(3) . . ?
N29 Fe3 N25 94.5(3) . . ?
N33 Fe3 N25 94.6(3) . . ?
C83 N25 C79 117.4(9) . . ?
C83 N25 Fe3 115.2(6) . . ?
C79 N25 Fe3 127.4(8) . . ?
C84 N26 N27 104.3(7) . . ?
C84 N26 Fe3 116.8(6) . . ?
N27 N26 Fe3 138.6(6) . . ?
C86 N27 N26 113.0(7) . . ?
C86 N27 H27B 123.5 . . ?
N26 N27 H27B 123.5 . . ?
C91 N28 C90 116.2(7) . . ?
C92 N29 C96 116.3(8) . . ?
C92 N29 Fe3 127.5(7) . . ?
C96 N29 Fe3 116.0(6) . . ?
N31 N30 C97 106.6(7) . . ?
N31 N30 Fe3 137.1(6) . . ?
C97 N30 Fe3 116.0(6) . . ?
N30 N31 C99 111.3(6) . . ?
N30 N31 H31A 124.4 . . ?
C99 N31 H31A 124.4 . . ?
C103 N32 C104 116.7(8) . . ?
C109 N33 C105 118.3(9) . . ?
C109 N33 Fe3 116.4(6) . . ?
C105 N33 Fe3 125.2(8) . . ?
C110 N34 N35 103.3(7) . . ?
C110 N34 Fe3 117.4(6) . . ?
N35 N34 Fe3 138.9(6) . . ?
N34 N35 C112 112.3(7) . . ?
N34 N35 H35A 123.8 . . ?
C112 N35 H35A 123.8 . . ?
C117 N36 C116 116.5(8) . . ?
N25 C79 C80 121.2(11) . . ?
N25 C79 H79A 119.4 . . ?
C80 C79 H79A 119.4 . . ?
C81 C80 C79 119.5(12) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C82 119.8(12) . . ?
C80 C81 H81A 120.1 . . ?
C82 C81 H81A 120.1 . . ?
C81 C82 C83 120.6(10) . . ?
C81 C82 H82A 119.7 . . ?
C83 C82 H82A 119.7 . . ?
N25 C83 C82 121.6(9) . . ?
N25 C83 C84 115.2(9) . . ?
C82 C83 C84 123.2(10) . . ?
N26 C84 C85 111.6(7) . . ?
N26 C84 C83 117.5(9) . . ?
C85 C84 C83 130.9(9) . . ?
C84 C85 C86 105.5(7) . . ?
C84 C85 H85A 127.3 . . ?
C86 C85 H85A 127.3 . . ?
N27 C86 C85 105.6(7) . . ?
N27 C86 C87 124.0(8) . . ?
C85 C86 C87 130.4(9) . . ?
C88 C87 C91 117.9(8) . . ?
C88 C87 C86 121.4(8) . . ?
C91 C87 C86 120.6(8) . . ?
C89 C88 C87 119.5(8) . . ?
C89 C88 H88A 120.2 . . ?
C87 C88 H88A 120.2 . . ?
C88 C89 C90 118.1(9) . . ?
C88 C89 H89A 121.0 . . ?
C90 C89 H89A 121.0 . . ?
N28 C90 C89 123.9(9) . . ?
N28 C90 H90A 118.1 . . ?
C89 C90 H90A 118.1 . . ?
N28 C91 C87 124.2(8) . . ?
N28 C91 H91A 117.9 . . ?
C87 C91 H91A 117.9 . . ?
N29 C92 C93 123.2(10) . . ?
N29 C92 H92A 118.4 . . ?
C93 C92 H92A 118.4 . . ?
C92 C93 C94 120.1(10) . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C93 C94 C95 118.9(10) . . ?
C93 C94 H94A 120.5 . . ?
C95 C94 H94A 120.5 . . ?
C96 C95 C94 117.3(10) . . ?
C96 C95 H95A 121.3 . . ?
C94 C95 H95A 121.3 . . ?
N29 C96 C95 124.1(8) . . ?
N29 C96 C97 114.2(8) . . ?
C95 C96 C97 121.7(10) . . ?
N30 C97 C98 108.6(7) . . ?
N30 C97 C96 118.1(9) . . ?
C98 C97 C96 133.2(9) . . ?
C99 C98 C97 107.3(8) . . ?
C99 C98 H98A 126.3 . . ?
C97 C98 H98A 126.3 . . ?
N31 C99 C98 106.1(8) . . ?
N31 C99 C100 123.3(8) . . ?
C98 C99 C100 130.5(9) . . ?
C101 C100 C104 118.4(8) . . ?
C101 C100 C99 120.8(9) . . ?
C104 C100 C99 120.7(8) . . ?
C102 C101 C100 117.9(9) . . ?
C102 C101 H10B 121.1 . . ?
C100 C101 H10B 121.1 . . ?
C101 C102 C103 119.4(10) . . ?
C101 C102 H10C 120.3 . . ?
C103 C102 H10C 120.3 . . ?
N32 C103 C102 123.7(9) . . ?
N32 C103 H10D 118.1 . . ?
C102 C103 H10D 118.1 . . ?
N32 C104 C100 123.9(8) . . ?
N32 C104 H10E 118.0 . . ?
C100 C104 H10E 118.0 . . ?
N33 C105 C106 119.8(11) . . ?
N33 C105 H10F 120.1 . . ?
C106 C105 H10F 120.1 . . ?
C107 C106 C105 121.2(11) . . ?
C107 C106 H10G 119.4 . . ?
C105 C106 H10G 119.4 . . ?
C106 C107 C108 118.1(11) . . ?
C106 C107 H10H 121.0 . . ?
C108 C107 H10H 121.0 . . ?
C107 C108 C109 118.5(10) . . ?
C107 C108 H10I 120.8 . . ?
C109 C108 H10I 120.8 . . ?
N33 C109 C108 123.9(9) . . ?
N33 C109 C110 114.8(9) . . ?
C108 C109 C110 121.3(10) . . ?
N34 C110 C111 112.0(8) . . ?
N34 C110 C109 115.8(9) . . ?
C111 C110 C109 132.2(10) . . ?
C112 C111 C110 106.9(8) . . ?
C112 C111 H11C 126.6 . . ?
C110 C111 H11C 126.6 . . ?
C111 C112 N35 105.6(8) . . ?
C111 C112 C113 133.3(10) . . ?
N35 C112 C113 121.2(9) . . ?
C114 C113 C117 118.2(8) . . ?
C114 C113 C112 120.2(9) . . ?
C117 C113 C112 121.4(9) . . ?
C113 C114 C115 119.6(10) . . ?
C113 C114 H11D 120.2 . . ?
C115 C114 H11D 120.2 . . ?
C116 C115 C114 119.0(10) . . ?
C116 C115 H11E 120.5 . . ?
C114 C115 H11E 120.5 . . ?
N36 C116 C115 123.1(9) . . ?
N36 C116 H11F 118.4 . . ?
C115 C116 H11F 118.4 . . ?
N36 C117 C113 123.6(8) . . ?
N36 C117 H11G 118.2 . . ?
C113 C117 H11G 118.2 . . ?
N42 Fe4 N38 97.3(3) . . ?
N42 Fe4 N46 95.9(3) . . ?
N38 Fe4 N46 96.8(3) . . ?
N42 Fe4 N45 173.5(3) . . ?
N38 Fe4 N45 88.5(3) . . ?
N46 Fe4 N45 80.4(3) . . ?
N42 Fe4 N41 79.8(4) . . ?
N38 Fe4 N41 173.2(3) . . ?
N46 Fe4 N41 89.7(3) . . ?
N45 Fe4 N41 94.7(4) . . ?
N42 Fe4 N37 89.3(3) . . ?
N38 Fe4 N37 79.8(3) . . ?
N46 Fe4 N37 174.0(3) . . ?
N45 Fe4 N37 94.6(3) . . ?
N41 Fe4 N37 94.0(3) . . ?
C118 N37 C122 119.0(9) . . ?
C118 N37 Fe4 126.0(7) . . ?
C122 N37 Fe4 114.6(6) . . ?
C123 N38 N39 104.3(6) . . ?
C123 N38 Fe4 116.9(6) . . ?
N39 N38 Fe4 138.0(5) . . ?
N38 N39 C125 111.1(6) . . ?
N38 N39 H39B 124.4 . . ?
C125 N39 H39B 124.4 . . ?
C130 N40 C129 116.2(8) . . ?
C131 N41 C135 117.9(9) . . ?
C131 N41 Fe4 126.1(8) . . ?
C135 N41 Fe4 115.9(6) . . ?
N43 N42 C136 103.2(7) . . ?
N43 N42 Fe4 137.9(6) . . ?
C136 N42 Fe4 118.3(7) . . ?
N42 N43 C138 112.4(7) . . ?
N42 N43 H43B 123.8 . . ?
C138 N43 H43B 123.8 . . ?
C143 N44 C142 118.4(8) . . ?
C148 N45 C144 117.3(9) . . ?
C148 N45 Fe4 115.3(6) . . ?
C144 N45 Fe4 127.1(8) . . ?
N47 N46 C149 105.0(6) . . ?
N47 N46 Fe4 138.4(5) . . ?
C149 N46 Fe4 116.1(6) . . ?
N46 N47 C151 111.3(6) . . ?
N46 N47 H47A 124.4 . . ?
C151 N47 H47A 124.4 . . ?
C155 N48 C156 114.6(7) . . ?
N37 C118 C119 121.3(11) . . ?
N37 C118 H11H 119.3 . . ?
C119 C118 H11H 119.3 . . ?
C120 C119 C118 120.5(12) . . ?
C120 C119 H11I 119.8 . . ?
C118 C119 H11I 119.8 . . ?
C119 C120 C121 117.7(11) . . ?
C119 C120 H12B 121.2 . . ?
C121 C120 H12B 121.2 . . ?
C120 C121 C122 119.6(11) . . ?
C120 C121 H12C 120.2 . . ?
C122 C121 H12C 120.2 . . ?
N37 C122 C121 121.7(10) . . ?
N37 C122 C123 113.8(8) . . ?
C121 C122 C123 124.5(9) . . ?
N38 C123 C124 112.5(8) . . ?
N38 C123 C122 114.2(8) . . ?
C124 C123 C122 133.3(9) . . ?
C123 C124 C125 105.1(7) . . ?
C123 C124 H12D 127.4 . . ?
C125 C124 H12D 127.4 . . ?
N39 C125 C124 107.0(7) . . ?
N39 C125 C126 120.8(8) . . ?
C124 C125 C126 132.1(8) . . ?
C127 C126 C130 116.7(9) . . ?
C127 C126 C125 119.7(9) . . ?
C130 C126 C125 123.5(8) . . ?
C126 C127 C128 119.0(9) . . ?
C126 C127 H12E 120.5 . . ?
C128 C127 H12E 120.5 . . ?
C129 C128 C127 119.9(9) . . ?
C129 C128 H12F 120.0 . . ?
C127 C128 H12F 120.0 . . ?
N40 C129 C128 122.6(9) . . ?
N40 C129 H12G 118.7 . . ?
C128 C129 H12G 118.7 . . ?
N40 C130 C126 125.6(8) . . ?
N40 C130 H13B 117.2 . . ?
C126 C130 H13B 117.2 . . ?
C132 C131 N41 122.3(11) . . ?
C132 C131 H13C 118.9 . . ?
N41 C131 H13C 118.9 . . ?
C131 C132 C133 119.0(12) . . ?
C131 C132 H13D 120.5 . . ?
C133 C132 H13D 120.5 . . ?
C132 C133 C134 121.8(12) . . ?
C132 C133 H13E 119.1 . . ?
C134 C133 H13E 119.1 . . ?
C135 C134 C133 114.4(12) . . ?
C135 C134 H13F 122.8 . . ?
C133 C134 H13F 122.8 . . ?
N41 C135 C134 124.5(9) . . ?
N41 C135 C136 113.8(9) . . ?
C134 C135 C136 121.7(11) . . ?
N42 C136 C137 111.7(8) . . ?
N42 C136 C135 111.8(10) . . ?
C137 C136 C135 136.5(10) . . ?
C138 C137 C136 105.3(8) . . ?
C138 C137 H13G 127.4 . . ?
C136 C137 H13G 127.4 . . ?
N43 C138 C137 107.4(8) . . ?
N43 C138 C139 121.9(9) . . ?
C137 C138 C139 130.7(10) . . ?
C140 C139 C143 117.0(9) . . ?
C140 C139 C138 121.3(9) . . ?
C143 C139 C138 121.7(9) . . ?
C141 C140 C139 120.3(9) . . ?
C141 C140 H14B 119.9 . . ?
C139 C140 H14B 119.9 . . ?
C140 C141 C142 118.5(10) . . ?
C140 C141 H14C 120.7 . . ?
C142 C141 H14C 120.7 . . ?
N44 C142 C141 122.4(9) . . ?
N44 C142 H14D 118.8 . . ?
C141 C142 H14D 118.8 . . ?
N44 C143 C139 123.3(8) . . ?
N44 C143 H14E 118.3 . . ?
C139 C143 H14E 118.3 . . ?
N45 C144 C145 120.1(12) . . ?
N45 C144 H14F 120.0 . . ?
C145 C144 H14F 120.0 . . ?
C146 C145 C144 123.2(11) . . ?
C146 C145 H14G 118.4 . . ?
C144 C145 H14G 118.4 . . ?
C145 C146 C147 118.0(11) . . ?
C145 C146 H14H 121.0 . . ?
C147 C146 H14H 121.0 . . ?
C146 C147 C148 115.5(11) . . ?
C146 C147 H14I 122.2 . . ?
C148 C147 H14I 122.2 . . ?
N45 C148 C147 125.8(9) . . ?
N45 C148 C149 114.6(9) . . ?
C147 C148 C149 119.5(11) . . ?
N46 C149 C150 111.6(7) . . ?
N46 C149 C148 113.0(9) . . ?
C150 C149 C148 135.4(10) . . ?
C151 C150 C149 105.0(8) . . ?
C151 C150 H15B 127.5 . . ?
C149 C150 H15B 127.5 . . ?
C150 C151 N47 107.2(7) . . ?
C150 C151 C152 130.5(8) . . ?
N47 C151 C152 122.3(7) . . ?
C156 C152 C153 116.6(8) . . ?
C156 C152 C151 122.1(8) . . ?
C153 C152 C151 121.0(8) . . ?
C154 C153 C152 120.1(9) . . ?
C154 C153 H15C 119.9 . . ?
C152 C153 H15C 119.9 . . ?
C155 C154 C153 118.9(9) . . ?
C155 C154 H15D 120.6 . . ?
C153 C154 H15D 120.6 . . ?
N48 C155 C154 124.1(9) . . ?
N48 C155 H15E 118.0 . . ?
C154 C155 H15E 118.0 . . ?
N48 C156 C152 125.6(8) . . ?
N48 C156 H15F 117.2 . . ?
C152 C156 H15F 117.2 . . ?
Cl2 Fe5 Cl4 109.78(10) . . ?
Cl2 Fe5 Cl3 109.12(10) . . ?
Cl4 Fe5 Cl3 109.61(10) . . ?
Cl2 Fe5 Cl1 109.60(10) . . ?
Cl4 Fe5 Cl1 109.85(10) . . ?
Cl3 Fe5 Cl1 108.86(9) . . ?
Cl5 Fe6 Cl5 109.3(3) . 2_655 ?
Cl5 Fe6 Cl6 108.93(16) . 2_655 ?
Cl5 Fe6 Cl6 109.8(2) 2_655 2_655 ?
Cl5 Fe6 Cl6 109.8(2) . . ?
Cl5 Fe6 Cl6 108.93(17) 2_655 . ?
Cl6 Fe6 Cl6 110.0(4) 2_655 . ?
F2 B1 F1 117.3(9) . . ?
F2 B1 F3 113.3(9) . . ?
F1 B1 F3 111.7(9) . . ?
F2 B1 F4 105.5(9) . . ?
F1 B1 F4 104.3(8) . . ?
F3 B1 F4 103.1(9) . . ?
F5 B2 F8 115.2(12) . . ?
F5 B2 F6 112.5(10) . . ?
F8 B2 F6 109.9(11) . . ?
F5 B2 F7 106.4(11) . . ?
F8 B2 F7 103.1(10) . . ?
F6 B2 F7 109.1(11) . . ?
F10 B3 F11 110.5(12) . . ?
F10 B3 F9 114.6(12) . . ?
F11 B3 F9 108.0(11) . . ?
F10 B3 F12 109.4(12) . . ?
F11 B3 F12 104.8(12) . . ?
F9 B3 F12 109.0(12) . . ?
F13 B4 F15 112.1(12) . . ?
F13 B4 F14 116.9(13) . . ?
F15 B4 F14 108.3(12) . . ?
F13 B4 F16 107.0(12) . . ?
F15 B4 F16 108.9(13) . . ?
F14 B4 F16 103.0(12) . . ?
F19 B5 F17 112.2(13) . . ?
F19 B5 F20 109.4(13) . . ?
F17 B5 F20 109.3(13) . . ?
F19 B5 F18 109.3(13) . . ?
F17 B5 F18 110.7(13) . . ?
F20 B5 F18 105.7(13) . . ?
F21 B6 F21 103(2) . 2 ?
F21 B6 F22 109.8(7) . 2 ?
F21 B6 F22 109.0(6) 2 2 ?
F21 B6 F22 109.0(6) . . ?
F21 B6 F22 109.8(7) 2 . ?
F22 B6 F22 115(2) 2 . ?
F23 B7 F25 110.5(13) . . ?
F23 B7 F26 110.4(12) . . ?
F25 B7 F26 114.4(13) . . ?
F23 B7 F24 108.0(13) . . ?
F25 B7 F24 105.2(12) . . ?
F26 B7 F24 108.1(12) . . ?
O1S C1S C3S 124(2) . . ?
O1S C1S C2S 122(2) . . ?
C3S C1S C2S 114.5(17) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
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 2.023(6) . ?
Fe1 N2 2.026(7) . ?
Fe1 N6 2.037(6) . ?
Fe1 N1 2.048(8) . ?
Fe1 N9 2.057(7) . ?
Fe1 N5 2.060(7) . ?
N1 C1 1.325(12) . ?
N1 C5 1.364(11) . ?
N2 C6 1.327(10) . ?
N2 N3 1.360(9) . ?
N3 C8 1.332(10) . ?
N3 H3B 0.8600 . ?
N4 C13 1.353(11) . ?
N4 C12 1.354(12) . ?
N5 C18 1.345(11) . ?
N5 C14 1.360(11) . ?
N6 C19 1.336(10) . ?
N6 N7 1.343(8) . ?
N7 C21 1.358(10) . ?
N7 H7B 0.8600 . ?
N8 C26 1.351(10) . ?
N8 C25 1.352(11) . ?
N9 C31 1.355(10) . ?
N9 C27 1.366(11) . ?
N10 C32 1.352(9) . ?
N10 N11 1.357(8) . ?
N11 C34 1.350(9) . ?
N11 H11B 0.8600 . ?
N12 C39 1.337(10) . ?
N12 C38 1.338(11) . ?
C1 C2 1.387(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.347(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.507(13) . ?
C6 C7 1.390(12) . ?
C7 C8 1.385(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.470(12) . ?
C9 C10 1.378(12) . ?
C9 C13 1.378(11) . ?
C10 C11 1.382(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.412(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.402(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.453(12) . ?
C19 C20 1.390(11) . ?
C20 C21 1.346(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.497(12) . ?
C22 C23 1.360(11) . ?
C22 C26 1.372(11) . ?
C23 C24 1.394(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.337(12) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.394(13) . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.383(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.415(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.460(12) . ?
C32 C33 1.392(11) . ?
C33 C34 1.383(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.469(12) . ?
C35 C36 1.382(12) . ?
C35 C39 1.401(11) . ?
C36 C37 1.373(12) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(13) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Fe2 N18 1.982(6) . ?
Fe2 N22 1.998(7) . ?
Fe2 N14 2.021(7) . ?
Fe2 N21 2.031(8) . ?
Fe2 N17 2.042(7) . ?
Fe2 N13 2.047(7) . ?
N13 C40 1.334(11) . ?
N13 C44 1.359(12) . ?
N14 C45 1.346(10) . ?
N14 N15 1.354(8) . ?
N15 C47 1.353(10) . ?
N15 H15G 0.8600 . ?
N16 C51 1.315(12) . ?
N16 C52 1.321(11) . ?
N17 C53 1.326(11) . ?
N17 C57 1.372(11) . ?
N18 C58 1.351(10) . ?
N18 N19 1.370(8) . ?
N19 C60 1.350(10) . ?
N19 H19A 0.8600 . ?
N20 C64 1.324(11) . ?
N20 C65 1.362(10) . ?
N21 C70 1.375(12) . ?
N21 C66 1.384(12) . ?
N22 C71 1.344(10) . ?
N22 N23 1.364(8) . ?
N23 C73 1.364(10) . ?
N23 H23B 0.8600 . ?
N24 C78 1.335(10) . ?
N24 C77 1.343(12) . ?
C40 C41 1.423(16) . ?
C40 H40A 0.9300 . ?
C41 C42 1.353(17) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.400(14) . ?
C43 H43A 0.9300 . ?
C44 C45 1.466(13) . ?
C45 C46 1.392(12) . ?
C46 C47 1.357(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.461(12) . ?
C48 C52 1.385(12) . ?
C48 C49 1.407(13) . ?
C49 C50 1.392(14) . ?
C49 H49A 0.9300 . ?
C50 C51 1.403(14) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.365(14) . ?
C53 H53A 0.9300 . ?
C54 C55 1.373(15) . ?
C54 H54A 0.9300 . ?
C55 C56 1.422(14) . ?
C55 H55A 0.9300 . ?
C56 C57 1.369(12) . ?
C56 H56A 0.9300 . ?
C57 C58 1.476(12) . ?
C58 C59 1.390(11) . ?
C59 C60 1.395(11) . ?
C59 H59A 0.9300 . ?
C60 C61 1.481(12) . ?
C61 C65 1.361(11) . ?
C61 C62 1.388(12) . ?
C62 C63 1.370(12) . ?
C62 H62A 0.9300 . ?
C63 C64 1.370(13) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C67 1.336(17) . ?
C66 H66A 0.9300 . ?
C67 C68 1.381(17) . ?
C67 H67A 0.9300 . ?
C68 C69 1.374(15) . ?
C68 H68A 0.9300 . ?
C69 C70 1.348(13) . ?
C69 H69A 0.9300 . ?
C70 C71 1.478(13) . ?
C71 C72 1.388(11) . ?
C72 C73 1.385(11) . ?
C72 H72A 0.9300 . ?
C73 C74 1.451(12) . ?
C74 C75 1.387(12) . ?
C74 C78 1.396(11) . ?
C75 C76 1.381(13) . ?
C75 H75A 0.9300 . ?
C76 C77 1.370(14) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
Fe3 N34 2.127(7) . ?
Fe3 N26 2.133(7) . ?
Fe3 N30 2.145(7) . ?
Fe3 N29 2.192(7) . ?
Fe3 N33 2.193(8) . ?
Fe3 N25 2.197(8) . ?
N25 C83 1.350(11) . ?
N25 C79 1.392(13) . ?
N26 C84 1.331(10) . ?
N26 N27 1.347(8) . ?
N27 C86 1.346(10) . ?
N27 H27B 0.8600 . ?
N28 C91 1.329(10) . ?
N28 C90 1.331(11) . ?
N29 C92 1.361(12) . ?
N29 C96 1.361(11) . ?
N30 N31 1.340(8) . ?
N30 C97 1.345(10) . ?
N31 C99 1.357(10) . ?
N31 H31A 0.8600 . ?
N32 C103 1.319(11) . ?
N32 C104 1.333(10) . ?
N33 C109 1.331(11) . ?
N33 C105 1.334(12) . ?
N34 C110 1.345(10) . ?
N34 N35 1.348(9) . ?
N35 C112 1.362(10) . ?
N35 H35A 0.8600 . ?
N36 C117 1.336(10) . ?
N36 C116 1.344(12) . ?
C79 C80 1.410(16) . ?
C79 H79A 0.9300 . ?
C80 C81 1.347(16) . ?
C80 H80A 0.9300 . ?
C81 C82 1.368(14) . ?
C81 H81A 0.9300 . ?
C82 C83 1.390(13) . ?
C82 H82A 0.9300 . ?
C83 C84 1.453(12) . ?
C84 C85 1.384(11) . ?
C85 C86 1.384(11) . ?
C85 H85A 0.9300 . ?
C86 C87 1.467(11) . ?
C87 C88 1.375(11) . ?
C87 C91 1.392(11) . ?
C88 C89 1.361(12) . ?
C88 H88A 0.9300 . ?
C89 C90 1.401(12) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 H91A 0.9300 . ?
C92 C93 1.361(14) . ?
C92 H92A 0.9300 . ?
C93 C94 1.378(14) . ?
C93 H93A 0.9300 . ?
C94 C95 1.406(13) . ?
C94 H94A 0.9300 . ?
C95 C96 1.387(12) . ?
C95 H95A 0.9300 . ?
C96 C97 1.451(12) . ?
C97 C98 1.392(12) . ?
C98 C99 1.363(11) . ?
C98 H98A 0.9300 . ?
C99 C100 1.492(12) . ?
C100 C101 1.391(12) . ?
C100 C104 1.393(11) . ?
C101 C102 1.368(13) . ?
C101 H10B 0.9300 . ?
C102 C103 1.398(14) . ?
C102 H10C 0.9300 . ?
C103 H10D 0.9300 . ?
C104 H10E 0.9300 . ?
C105 C106 1.428(16) . ?
C105 H10F 0.9300 . ?
C106 C107 1.357(15) . ?
C106 H10G 0.9300 . ?
C107 C108 1.373(13) . ?
C107 H10H 0.9300 . ?
C108 C109 1.397(13) . ?
C108 H10I 0.9300 . ?
C109 C110 1.496(13) . ?
C110 C111 1.356(11) . ?
C111 C112 1.352(11) . ?
C111 H11C 0.9300 . ?
C112 C113 1.474(12) . ?
C113 C114 1.360(12) . ?
C113 C117 1.383(11) . ?
C114 C115 1.367(13) . ?
C114 H11D 0.9300 . ?
C115 C116 1.367(13) . ?
C115 H11E 0.9300 . ?
C116 H11F 0.9300 . ?
C117 H11G 0.9300 . ?
Fe4 N42 1.955(7) . ?
Fe4 N38 1.968(7) . ?
Fe4 N46 1.971(7) . ?
Fe4 N45 1.998(8) . ?
Fe4 N41 2.004(8) . ?
Fe4 N37 2.022(7) . ?
N37 C118 1.357(12) . ?
N37 C122 1.366(11) . ?
N38 C123 1.343(10) . ?
N38 N39 1.355(8) . ?
N39 C125 1.367(9) . ?
N39 H39B 0.8600 . ?
N40 C130 1.343(10) . ?
N40 C129 1.348(11) . ?
N41 C131 1.361(12) . ?
N41 C135 1.369(12) . ?
N42 N43 1.358(8) . ?
N42 C136 1.378(10) . ?
N43 C138 1.361(10) . ?
N43 H43B 0.8600 . ?
N44 C143 1.314(10) . ?
N44 C142 1.364(11) . ?
N45 C148 1.326(12) . ?
N45 C144 1.356(12) . ?
N46 N47 1.343(8) . ?
N46 C149 1.347(11) . ?
N47 C151 1.376(9) . ?
N47 H47A 0.8600 . ?
N48 C155 1.350(11) . ?
N48 C156 1.357(10) . ?
C118 C119 1.413(16) . ?
C118 H11H 0.9300 . ?
C119 C120 1.393(16) . ?
C119 H11I 0.9300 . ?
C120 C121 1.410(15) . ?
C120 H12B 0.9300 . ?
C121 C122 1.412(13) . ?
C121 H12C 0.9300 . ?
C122 C123 1.452(13) . ?
C123 C124 1.372(11) . ?
C124 C125 1.374(11) . ?
C124 H12D 0.9300 . ?
C125 C126 1.463(12) . ?
C126 C127 1.368(12) . ?
C126 C130 1.400(11) . ?
C127 C128 1.409(13) . ?
C127 H12E 0.9300 . ?
C128 C129 1.367(13) . ?
C128 H12F 0.9300 . ?
C129 H12G 0.9300 . ?
C130 H13B 0.9300 . ?
C131 C132 1.360(15) . ?
C131 H13C 0.9300 . ?
C132 C133 1.393(18) . ?
C132 H13D 0.9300 . ?
C133 C134 1.417(17) . ?
C133 H13E 0.9300 . ?
C134 C135 1.396(13) . ?
C134 H13F 0.9300 . ?
C135 C136 1.475(13) . ?
C136 C137 1.388(12) . ?
C137 C138 1.372(12) . ?
C137 H13G 0.9300 . ?
C138 C139 1.460(12) . ?
C139 C140 1.401(12) . ?
C139 C143 1.417(11) . ?
C140 C141 1.370(13) . ?
C140 H14B 0.9300 . ?
C141 C142 1.394(13) . ?
C141 H14C 0.9300 . ?
C142 H14D 0.9300 . ?
C143 H14E 0.9300 . ?
C144 C145 1.427(16) . ?
C144 H14F 0.9300 . ?
C145 C146 1.339(16) . ?
C145 H14G 0.9300 . ?
C146 C147 1.427(14) . ?
C146 H14H 0.9300 . ?
C147 C148 1.442(14) . ?
C147 H14I 0.9300 . ?
C148 C149 1.480(13) . ?
C149 C150 1.395(12) . ?
C150 C151 1.367(11) . ?
C150 H15B 0.9300 . ?
C151 C152 1.464(11) . ?
C152 C156 1.363(11) . ?
C152 C153 1.382(11) . ?
C153 C154 1.365(12) . ?
C153 H15C 0.9300 . ?
C154 C155 1.358(12) . ?
C154 H15D 0.9300 . ?
C155 H15E 0.9300 . ?
C156 H15F 0.9300 . ?
Fe5 Cl2 2.195(2) . ?
Fe5 Cl4 2.198(2) . ?
Fe5 Cl3 2.199(2) . ?
Fe5 Cl1 2.199(2) . ?
Fe6 Cl5 2.168(4) . ?
Fe6 Cl5 2.168(4) 2_655 ?
Fe6 Cl6 2.192(5) 2_655 ?
Fe6 Cl6 2.192(5) . ?
F1 B1 1.330(10) . ?
F2 B1 1.316(10) . ?
F3 B1 1.353(11) . ?
F4 B1 1.412(11) . ?
F5 B2 1.306(12) . ?
F6 B2 1.352(12) . ?
F7 B2 1.373(13) . ?
F8 B2 1.337(12) . ?
F9 B3 1.327(13) . ?
F10 B3 1.298(13) . ?
F11 B3 1.315(13) . ?
F12 B3 1.332(13) . ?
F13 B4 1.249(13) . ?
F14 B4 1.285(13) . ?
F15 B4 1.281(13) . ?
F16 B4 1.308(14) . ?
F17 B5 1.296(15) . ?
F18 B5 1.316(15) . ?
F19 B5 1.267(15) . ?
F20 B5 1.308(15) . ?
F21 B6 1.304(18) . ?
F22 B6 1.321(16) . ?
F23 B7 1.347(15) . ?
F24 B7 1.436(16) . ?
F25 B7 1.376(15) . ?
F26 B7 1.379(15) . ?
O1S C1S 1.206(15) . ?
C1S C3S 1.49(3) . ?
C1S C2S 1.49(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 . ?
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 2.11 2.853(10) 144.7 . yes
N7 H7B N20 0.86 2.11 2.868(9) 146.6 . yes
N11 H11B N32 0.86 2.08 2.833(10) 145.8 . yes
N15 H15G N12 0.86 2.09 2.851(10) 147.8 . yes
N19 H19A N48 0.86 2.06 2.815(10) 146.3 . yes
N23 H23B N36 0.86 2.08 2.790(10) 140.1 . yes
N27 H27B N4 0.86 2.11 2.845(10) 143.5 . yes
N31 H31A N16 0.86 2.06 2.814(10) 146.5 . yes
N35 H35A N40 0.86 2.08 2.825(10) 144.0 . yes
N39 H39B N24 0.86 2.10 2.861(10) 146.9 . yes
N43 H43B N28 0.86 2.07 2.828(10) 146.0 . yes
N47 H47A N8 0.86 2.10 2.857(9) 146.7 . yes
