#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/43/4124375.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_4124375
loop_
_publ_author_name
'Hernández Sánchez, Raúl'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Ligand Field Strength Mediates Electron Delocalization in Octahedral
 [((H)L)2Fe6(L')m](n+) Clusters.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11126
_journal_page_last               11143
_journal_paper_doi               10.1021/jacs.5b06453
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C76 H118 B4 F16 Fe6 N22 O10'
_chemical_formula_weight         2182.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7441(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.812(2)
_cell_length_b                   12.6705(15)
_cell_length_c                   20.346(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.146
_cell_measurement_theta_min      5.151
_cell_volume                     4568.8(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46907
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8086
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+58.8521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                7389
_reflns_number_total             8086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06453_si_002.cif
_cod_data_source_block           zsl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4568.7(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4124375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.6615(4) 0.6959(6) 0.5992(4) 0.0201(16) Uani 1 1 d . . .
C4 C 0.5915(4) 0.7644(6) 0.5801(4) 0.0196(15) Uani 1 1 d . . .
H4A H 0.5727 0.7911 0.6211 0.024 Uiso 1 1 calc R . .
H4B H 0.6072 0.8263 0.5550 0.024 Uiso 1 1 calc R . .
C3 C 0.6945(4) 0.6538(6) 0.5387(4) 0.0204(16) Uani 1 1 d . . .
H3A H 0.7040 0.7144 0.5099 0.025 Uiso 1 1 calc R . .
H3B H 0.7441 0.6215 0.5532 0.025 Uiso 1 1 calc R . .
C5 C 0.6458(4) 0.6081(6) 0.6464(4) 0.0186(15) Uani 1 1 d . . .
H5A H 0.6930 0.5675 0.6567 0.022 Uiso 1 1 calc R . .
H5B H 0.6331 0.6408 0.6881 0.022 Uiso 1 1 calc R . .
C1 C 0.7210(4) 0.7693(6) 0.6345(4) 0.0241(17) Uani 1 1 d . . .
H1A H 0.7398 0.8176 0.6023 0.036 Uiso 1 1 calc R . .
H1B H 0.7629 0.7271 0.6554 0.036 Uiso 1 1 calc R . .
H1C H 0.6982 0.8100 0.6683 0.036 Uiso 1 1 calc R . .
C41 C 0.4737(4) 0.7924(6) 0.5191(4) 0.0179(15) Uani 1 1 d . . .
C42 C 0.4594(4) 0.8857(6) 0.5537(4) 0.0216(16) Uani 1 1 d . . .
H42 H 0.4869 0.9004 0.5952 0.026 Uiso 1 1 calc R . .
C43 C 0.4047(5) 0.9560(6) 0.5265(4) 0.0299(19) Uani 1 1 d . . .
H43 H 0.3945 1.0181 0.5503 0.036 Uiso 1 1 calc R . .
C44 C 0.3655(5) 0.9376(6) 0.4666(4) 0.0277(18) Uani 1 1 d . . .
H44 H 0.3294 0.9876 0.4486 0.033 Uiso 1 1 calc R . .
C45 C 0.3780(4) 0.8459(6) 0.4314(4) 0.0213(16) Uani 1 1 d . . .
H45 H 0.3509 0.8334 0.3895 0.026 Uiso 1 1 calc R . .
C46 C 0.4307(4) 0.7729(6) 0.4586(3) 0.0164(15) Uani 1 1 d . . .
C31 C 0.6953(4) 0.5310(6) 0.4504(3) 0.0167(14) Uani 1 1 d . . .
C32 C 0.7541(4) 0.5852(6) 0.4237(4) 0.0219(16) Uani 1 1 d . . .
H32 H 0.7663 0.6558 0.4363 0.026 Uiso 1 1 calc R . .
C33 C 0.7939(4) 0.5321(7) 0.3778(4) 0.0298(19) Uani 1 1 d . . .
H33 H 0.8334 0.5677 0.3588 0.036 Uiso 1 1 calc R . .
C34 C 0.7772(4) 0.4293(6) 0.3596(4) 0.0284(18) Uani 1 1 d . . .
H34 H 0.8056 0.3948 0.3289 0.034 Uiso 1 1 calc R . .
C35 C 0.7191(4) 0.3761(7) 0.3858(4) 0.0234(16) Uani 1 1 d . . .
H35 H 0.7078 0.3051 0.3734 0.028 Uiso 1 1 calc R . .
C36 C 0.6777(4) 0.4274(6) 0.4304(4) 0.0208(16) Uani 1 1 d . . .
C51 C 0.5703(4) 0.4682(6) 0.6800(3) 0.0151(14) Uani 1 1 d . . .
C52 C 0.6196(4) 0.4464(6) 0.7351(4) 0.0202(15) Uani 1 1 d . . .
H52 H 0.6703 0.4704 0.7374 0.024 Uiso 1 1 calc R . .
C53 C 0.5952(4) 0.3895(6) 0.7871(4) 0.0232(16) Uani 1 1 d . . .
H53 H 0.6294 0.3750 0.8249 0.028 Uiso 1 1 calc R . .
C54 C 0.5217(4) 0.3537(6) 0.7844(4) 0.0241(17) Uani 1 1 d . . .
H54 H 0.5055 0.3155 0.8206 0.029 Uiso 1 1 calc R . .
C55 C 0.4719(4) 0.3727(6) 0.7298(4) 0.0215(16) Uani 1 1 d . . .
H55 H 0.4217 0.3469 0.7278 0.026 Uiso 1 1 calc R . .
C56 C 0.4957(4) 0.4302(5) 0.6773(3) 0.0168(15) Uani 1 1 d . . .
C6 C 0.4396(4) 0.6498(6) 0.7086(4) 0.0190(15) Uani 1 1 d . . .
H6 H 0.4122 0.5855 0.7078 0.023 Uiso 1 1 calc R . .
C7 C 0.4779(6) 0.8099(7) 0.7661(5) 0.043(2) Uani 1 1 d . . .
H7A H 0.5207 0.8090 0.7393 0.064 Uiso 1 1 calc R . .
H7B H 0.4962 0.8233 0.8124 0.064 Uiso 1 1 calc R . .
H7C H 0.4426 0.8657 0.7502 0.064 Uiso 1 1 calc R . .
C8 C 0.3973(5) 0.6786(7) 0.8161(4) 0.037(2) Uani 1 1 d . . .
H8A H 0.3535 0.7251 0.8172 0.055 Uiso 1 1 calc R . .
H8B H 0.4299 0.6852 0.8577 0.055 Uiso 1 1 calc R . .
H8C H 0.3802 0.6054 0.8104 0.055 Uiso 1 1 calc R . .
C9 C 0.5731(4) 0.8011(6) 0.3752(4) 0.0197(15) Uani 1 1 d D . .
H9A H 0.5200 0.8046 0.3649 0.024 Uiso 0.57(3) 1 calc PR A 1
H9B H 0.5200 0.8046 0.3649 0.024 Uiso 0.43(3) 1 calc PR A 2
N8 N 0.6164(4) 0.8587(6) 0.3399(4) 0.0321(16) Uani 0.57(3) 1 d PDU A 1
C10 C 0.5880(13) 0.9398(16) 0.2941(11) 0.033(3) Uani 0.57(3) 1 d PDU A 1
H10A H 0.6301 0.9718 0.2737 0.050 Uiso 0.57(3) 1 calc PR A 1
H10B H 0.5622 0.9942 0.3177 0.050 Uiso 0.57(3) 1 calc PR A 1
H10C H 0.5524 0.9086 0.2597 0.050 Uiso 0.57(3) 1 calc PR A 1
C11 C 0.6983(7) 0.8377(19) 0.3417(13) 0.036(3) Uani 0.57(3) 1 d PDU A 1
H11A H 0.7210 0.8878 0.3128 0.054 Uiso 0.57(3) 1 calc PR A 1
H11B H 0.7063 0.7656 0.3266 0.054 Uiso 0.57(3) 1 calc PR A 1
H11C H 0.7219 0.8460 0.3871 0.054 Uiso 0.57(3) 1 calc PR A 1
N8A N 0.6164(4) 0.8587(6) 0.3399(4) 0.0321(16) Uani 0.43(3) 1 d PD A 2
C35A C 0.5849(18) 0.908(2) 0.2785(11) 0.033(3) Uani 0.43(3) 1 d PD A 2
H35A H 0.6245 0.9471 0.2590 0.050 Uiso 0.43(3) 1 calc PR A 2
H35B H 0.5443 0.9562 0.2876 0.050 Uiso 0.43(3) 1 calc PR A 2
H35C H 0.5647 0.8531 0.2476 0.050 Uiso 0.43(3) 1 calc PR A 2
C36A C 0.6976(9) 0.868(2) 0.3658(15) 0.036(3) Uani 0.43(3) 1 d PD A 2
H36A H 0.7239 0.9123 0.3358 0.054 Uiso 0.43(3) 1 calc PR A 2
H36B H 0.7206 0.7979 0.3688 0.054 Uiso 0.43(3) 1 calc PR A 2
H36C H 0.7015 0.9006 0.4097 0.054 Uiso 0.43(3) 1 calc PR A 2
O3 O 0.6998(3) 0.4081(4) 0.5821(3) 0.0261(12) Uani 0.564(7) 1 d PDU A 1
N9 N 0.7874(6) 0.2813(10) 0.6092(6) 0.025(2) Uani 0.564(7) 1 d PDU A 1
C37 C 0.7415(6) 0.3388(9) 0.5690(6) 0.0182(19) Uani 0.564(7) 1 d PDU A 1
H37 H 0.7414 0.3231 0.5233 0.022 Uiso 0.564(7) 1 calc PR A 1
C38 C 0.7888(9) 0.2915(14) 0.6796(7) 0.030(3) Uani 0.564(7) 1 d PDU A 1
H38A H 0.7483 0.3392 0.6901 0.044 Uiso 0.564(7) 1 calc PR A 1
H38B H 0.8376 0.3204 0.6976 0.044 Uiso 0.564(7) 1 calc PR A 1
H38C H 0.7814 0.2221 0.6991 0.044 Uiso 0.564(7) 1 calc PR A 1
C39 C 0.8331(9) 0.1979(13) 0.5828(8) 0.042(3) Uani 0.564(7) 1 d PDU A 1
H39A H 0.8156 0.1288 0.5967 0.062 Uiso 0.564(7) 1 calc PR A 1
H39B H 0.8861 0.2075 0.5996 0.062 Uiso 0.564(7) 1 calc PR A 1
H39C H 0.8280 0.2016 0.5344 0.062 Uiso 0.564(7) 1 calc PR A 1
O3A O 0.6998(3) 0.4081(4) 0.5821(3) 0.0261(12) Uani 0.436(7) 1 d PD A 2
N9A N 0.7966(8) 0.3225(12) 0.6368(9) 0.025(2) Uani 0.436(7) 1 d PD A 2
C37A C 0.7253(8) 0.3497(12) 0.6223(7) 0.0182(19) Uani 0.436(7) 1 d PD A 2
H37A H 0.6902 0.3172 0.6482 0.022 Uiso 0.436(7) 1 calc PR A 2
C38A C 0.8188(12) 0.2606(18) 0.6945(9) 0.030(3) Uani 0.436(7) 1 d PD A 2
H38D H 0.8467 0.3051 0.7280 0.044 Uiso 0.436(7) 1 calc PR A 2
H38E H 0.8511 0.2024 0.6827 0.044 Uiso 0.436(7) 1 calc PR A 2
H38F H 0.7738 0.2320 0.7121 0.044 Uiso 0.436(7) 1 calc PR A 2
C39A C 0.8556(11) 0.3663(17) 0.5994(10) 0.042(3) Uani 0.436(7) 1 d PD A 2
H39D H 0.8324 0.3972 0.5581 0.062 Uiso 0.436(7) 1 calc PR A 2
H39E H 0.8904 0.3100 0.5893 0.062 Uiso 0.436(7) 1 calc PR A 2
H39F H 0.8834 0.4210 0.6257 0.062 Uiso 0.436(7) 1 calc PR A 2
N4 N 0.5288(3) 0.7115(4) 0.5403(3) 0.0138(12) Uani 1 1 d . A .
N44 N 0.4468(3) 0.6757(4) 0.4292(3) 0.0153(12) Uani 1 1 d . . .
H44A H 0.4416 0.6800 0.3833 0.018 Uiso 1 1 calc R . .
N3 N 0.6492(3) 0.5754(5) 0.4983(3) 0.0150(12) Uani 1 1 d . A .
N33 N 0.6160(3) 0.3834(5) 0.4585(3) 0.0174(12) Uani 1 1 d . . .
H33A H 0.6219 0.3111 0.4650 0.021 Uiso 1 1 calc R . .
N5 N 0.5854(3) 0.5332(5) 0.6242(3) 0.0170(12) Uani 1 1 d . . .
N55 N 0.4493(3) 0.4563(5) 0.6200(3) 0.0144(12) Uani 1 1 d . . .
H55A H 0.3995 0.4654 0.6290 0.017 Uiso 1 1 calc R . .
N7 N 0.4398(4) 0.7088(5) 0.7608(3) 0.0222(14) Uani 1 1 d . . .
O2 O 0.4736(3) 0.6725(4) 0.6590(2) 0.0197(11) Uani 1 1 d . . .
O1 O 0.5989(3) 0.7422(4) 0.4216(2) 0.0211(11) Uani 1 1 d . A .
Fe1 Fe 0.54496(5) 0.62242(8) 0.46279(5) 0.0141(2) Uani 1 1 d . . .
Fe3 Fe 0.59844(5) 0.45535(8) 0.53945(5) 0.0146(2) Uani 1 1 d D . .
Fe2 Fe 0.48709(5) 0.58125(8) 0.57896(5) 0.0148(2) Uani 1 1 d . . .
B1 B 0.3539(6) 0.9494(7) 0.2672(5) 0.033(2) Uani 1 1 d D . .
F1 F 0.2901(3) 0.9539(4) 0.3017(3) 0.0463(14) Uani 1 1 d D . .
F2 F 0.4031(3) 1.0273(4) 0.2912(3) 0.0524(16) Uani 1 1 d D . .
F3 F 0.3305(4) 0.9625(6) 0.2015(3) 0.0700(19) Uani 1 1 d D . .
F4 F 0.3888(3) 0.8521(4) 0.2780(3) 0.0523(15) Uani 1 1 d D . .
B2 B 0.7223(8) 0.6387(12) 0.1949(9) 0.051(3) Uani 0.622(7) 1 d PDU B 1
F5 F 0.7374(9) 0.6247(10) 0.1291(7) 0.097(3) Uani 0.622(7) 1 d PDU B 1
F6 F 0.7880(6) 0.6685(10) 0.2300(7) 0.078(3) Uani 0.622(7) 1 d PDU B 1
F7 F 0.6677(6) 0.7148(7) 0.1936(6) 0.055(3) Uani 0.622(7) 1 d PDU B 1
F8 F 0.6960(12) 0.5453(13) 0.2191(13) 0.065(3) Uani 0.622(7) 1 d PDU B 1
B2A B 0.7149(12) 0.6282(18) 0.2076(12) 0.051(3) Uani 0.378(7) 1 d PD B 2
F5A F 0.7174(13) 0.7019(15) 0.2584(10) 0.097(3) Uani 0.378(7) 1 d PD B 2
F6A F 0.7824(9) 0.6210(16) 0.1819(12) 0.078(3) Uani 0.378(7) 1 d PD B 2
F7A F 0.6601(9) 0.6702(13) 0.1636(10) 0.055(3) Uani 0.378(7) 1 d PD B 2
F8A F 0.694(2) 0.531(2) 0.230(2) 0.065(3) Uani 0.378(7) 1 d PD B 2
O1S O 1.0025(11) 0.6711(19) 0.4345(10) 0.079(5) Uani 0.558(16) 1 d PDU C 1
N1S N 0.9688(5) 0.6482(8) 0.5418(5) 0.058(2) Uani 0.558(16) 1 d PU C 1
C1S C 0.9565(18) 0.683(3) 0.4750(16) 0.062(7) Uani 0.558(16) 1 d PDU C 1
H1S H 0.9100 0.7166 0.4610 0.074 Uiso 0.558(16) 1 calc PR C 1
C2S C 1.0485(15) 0.616(3) 0.568(2) 0.065(8) Uani 0.558(16) 1 d PU C 1
H2SA H 1.0794 0.6097 0.5308 0.098 Uiso 0.558(16) 1 calc PR C 1
H2SB H 1.0472 0.5487 0.5908 0.098 Uiso 0.558(16) 1 calc PR C 1
H2SC H 1.0702 0.6704 0.5985 0.098 Uiso 0.558(16) 1 calc PR C 1
C3S C 0.9066(12) 0.6664(19) 0.5782(12) 0.055(5) Uani 0.558(16) 1 d PU C 1
H3SA H 0.9185 0.6410 0.6236 0.083 Uiso 0.558(16) 1 calc PR C 1
H3SB H 0.8623 0.6286 0.5575 0.083 Uiso 0.558(16) 1 calc PR C 1
H3SC H 0.8957 0.7422 0.5789 0.083 Uiso 0.558(16) 1 calc PR C 1
O1T O 1.0000(15) 0.736(2) 0.4570(13) 0.079(5) Uani 0.442(16) 1 d PD C 2
C1T C 0.952(2) 0.713(4) 0.495(2) 0.062(7) Uani 0.442(16) 1 d PD C 2
H1T H 0.9037 0.7445 0.4891 0.074 Uiso 0.442(16) 1 calc PR C 2
N1T N 0.9688(5) 0.6482(8) 0.5418(5) 0.058(2) Uani 0.442(16) 1 d P C 2
C2T C 1.024(2) 0.590(4) 0.560(3) 0.065(8) Uani 0.442(16) 1 d P C 2
H2TA H 1.0143 0.5504 0.5993 0.098 Uiso 0.442(16) 1 calc PR C 2
H2TB H 1.0696 0.6330 0.5692 0.098 Uiso 0.442(16) 1 calc PR C 2
H2TC H 1.0322 0.5398 0.5241 0.098 Uiso 0.442(16) 1 calc PR C 2
C3T C 0.9199(16) 0.610(2) 0.5950(16) 0.055(5) Uani 0.442(16) 1 d P C 2
H3TA H 0.8714 0.6468 0.5900 0.083 Uiso 0.442(16) 1 calc PR C 2
H3TB H 0.9458 0.6246 0.6388 0.083 Uiso 0.442(16) 1 calc PR C 2
H3TC H 0.9114 0.5337 0.5901 0.083 Uiso 0.442(16) 1 calc PR C 2
O2S O 0.175(2) 0.113(2) 0.4873(14) 0.091(9) Uani 0.528(7) 1 d PDU D -1
N2S N 0.0825(9) 0.0014(14) 0.5100(7) 0.051(3) Uani 0.528(7) 1 d PDU D -1
C4S C 0.1481(12) 0.0458(18) 0.5215(11) 0.056(4) Uani 0.528(7) 1 d PDU D -1
H4S H 0.1783 0.0241 0.5603 0.068 Uiso 0.528(7) 1 calc PR D -1
C6S C 0.0278(13) 0.033(2) 0.4556(11) 0.076(5) Uani 0.528(7) 1 d PDU D -1
H6SA H 0.0191 0.1097 0.4580 0.113 Uiso 0.528(7) 1 calc PR D -1
H6SB H -0.0198 -0.0041 0.4586 0.113 Uiso 0.528(7) 1 calc PR D -1
H6SC H 0.0474 0.0165 0.4135 0.113 Uiso 0.528(7) 1 calc PR D -1
C5S C 0.0573(14) -0.0725(19) 0.5549(12) 0.076(5) Uani 0.528(7) 1 d PDU D -1
H5SA H 0.0997 -0.1169 0.5725 0.114 Uiso 0.528(7) 1 calc PR D -1
H5SB H 0.0179 -0.1168 0.5321 0.114 Uiso 0.528(7) 1 calc PR D -1
H5SC H 0.0370 -0.0349 0.5913 0.114 Uiso 0.528(7) 1 calc PR D -1
O2T O 0.813(3) -0.129(2) 0.4795(16) 0.091(9) Uani 0.472(7) 1 d PD D -2
N2T N 0.8228(11) 0.0458(14) 0.5056(8) 0.051(3) Uani 0.472(7) 1 d PD D -2
C4T C 0.8088(14) -0.0342(17) 0.4666(12) 0.056(4) Uani 0.472(7) 1 d PD D -2
H4T H 0.7934 -0.0173 0.4218 0.068 Uiso 0.472(7) 1 calc PR D -2
C5T C 0.8095(17) 0.1555(18) 0.4840(14) 0.076(5) Uani 0.472(7) 1 d PD D -2
H5TA H 0.7893 0.1564 0.4374 0.114 Uiso 0.472(7) 1 calc PR D -2
H5TB H 0.8572 0.1946 0.4894 0.114 Uiso 0.472(7) 1 calc PR D -2
H5TC H 0.7732 0.1885 0.5108 0.114 Uiso 0.472(7) 1 calc PR D -2
C6T C 0.8491(16) 0.032(2) 0.5728(11) 0.076(5) Uani 0.472(7) 1 d PD D -2
H6TA H 0.8548 -0.0435 0.5825 0.113 Uiso 0.472(7) 1 calc PR D -2
H6TB H 0.8128 0.0626 0.6005 0.113 Uiso 0.472(7) 1 calc PR D -2
H6TC H 0.8980 0.0672 0.5821 0.113 Uiso 0.472(7) 1 calc PR D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C5 C2 C3 111.7(6) . .
C5 C2 C1 108.2(6) . .
C3 C2 C1 106.8(6) . .
C5 C2 C4 112.3(6) . .
C3 C2 C4 111.4(6) . .
C1 C2 C4 106.3(6) . .
N4 C4 C2 115.7(6) . .
N4 C4 H4A 108.4 . .
C2 C4 H4A 108.4 . .
N4 C4 H4B 108.4 . .
C2 C4 H4B 108.4 . .
H4A C4 H4B 107.4 . .
N3 C3 C2 117.0(6) . .
N3 C3 H3A 108.1 . .
C2 C3 H3A 108.1 . .
N3 C3 H3B 108.1 . .
C2 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
N5 C5 C2 117.1(6) . .
N5 C5 H5A 108.0 . .
C2 C5 H5A 108.0 . .
N5 C5 H5B 108.0 . .
C2 C5 H5B 108.0 . .
H5A C5 H5B 107.3 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C46 C41 C42 118.3(7) . .
C46 C41 N4 115.4(6) . .
C42 C41 N4 126.4(7) . .
C43 C42 C41 119.4(7) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C44 C43 C42 121.4(7) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 120.6(7) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C46 C45 C44 118.9(7) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
C45 C46 C41 121.3(7) . .
C45 C46 N44 124.6(7) . .
C41 C46 N44 114.1(6) . .
C36 C31 C32 119.9(7) . .
C36 C31 N3 115.7(6) . .
C32 C31 N3 124.4(6) . .
C33 C32 C31 118.1(7) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C34 C33 C32 121.5(7) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C35 120.4(7) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.3(8) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C31 120.7(7) . .
C35 C36 N33 124.7(7) . .
C31 C36 N33 114.5(6) . .
C52 C51 C56 118.9(6) . .
C52 C51 N5 126.7(6) . .
C56 C51 N5 114.3(6) . .
C51 C52 C53 120.2(7) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C54 C53 C52 120.5(7) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C55 C54 C53 120.5(7) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 119.4(7) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C55 C56 N55 124.2(6) . .
C55 C56 C51 120.4(7) . .
N55 C56 C51 115.4(6) . .
O2 C6 N7 124.1(7) . .
O2 C6 H6 117.9 . .
N7 C6 H6 117.9 . .
N7 C7 H7A 109.5 . .
N7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N7 C8 H8A 109.5 . .
N7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1 C9 N8 123.2(7) . .
O1 C9 H9A 118.4 . .
N8 C9 H9A 118.4 . .
O1 C9 H9B 118.4 . .
N8 C9 H9B 118.4 . .
H9A C9 H9B 0.0 . .
C9 N8 C10 123.9(11) . .
C9 N8 C11 120.9(9) . .
C10 N8 C11 115.1(13) . .
N8 C10 H10A 109.5 . .
N8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N8 C11 H11A 109.5 . .
N8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H35A C35A H35B 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
H36A C36A H36B 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C37 O3 Fe3 132.1(7) . .
C37 N9 C38 121.2(12) . .
C37 N9 C39 120.3(12) . .
C38 N9 C39 118.3(12) . .
O3 C37 N9 128.9(12) . .
O3 C37 H37 115.6 . .
N9 C37 H37 115.6 . .
C37A N9A C38A 120.4(14) . .
C37A N9A C39A 120.5(14) . .
C38A N9A C39A 118.6(14) . .
N9A C37A H37A 115.7 . .
N9A C38A H38D 109.5 . .
N9A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
N9A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
N9A C39A H39D 109.5 . .
N9A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
N9A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C41 N4 C4 107.1(5) . .
C41 N4 Fe1 108.2(4) . .
C4 N4 Fe1 122.2(4) . .
C41 N4 Fe2 115.6(4) . .
C4 N4 Fe2 116.7(4) . .
Fe1 N4 Fe2 86.1(2) . .
C46 N44 Fe1 111.6(4) . .
C46 N44 Fe3 119.2(4) . 3_666
Fe1 N44 Fe3 88.6(2) . 3_666
C46 N44 H44A 111.8 . .
Fe1 N44 H44A 111.8 . .
Fe3 N44 H44A 111.8 3_666 .
C31 N3 C3 108.6(5) . .
C31 N3 Fe3 107.3(4) . .
C3 N3 Fe3 121.6(4) . .
C31 N3 Fe1 116.0(4) . .
C3 N3 Fe1 115.7(4) . .
Fe3 N3 Fe1 86.3(2) . .
C36 N33 Fe3 111.1(5) . .
C36 N33 Fe2 119.4(5) . 3_666
Fe3 N33 Fe2 89.9(2) . 3_666
C36 N33 H33A 111.5 . .
Fe3 N33 H33A 111.5 . .
Fe2 N33 H33A 111.5 3_666 .
C51 N5 C5 108.3(5) . .
C51 N5 Fe2 108.2(4) . .
C5 N5 Fe2 121.8(5) . .
C51 N5 Fe3 115.9(4) . .
C5 N5 Fe3 115.7(4) . .
Fe2 N5 Fe3 85.8(2) . .
C56 N55 Fe2 110.4(4) . .
C56 N55 Fe1 121.0(4) . 3_666
Fe2 N55 Fe1 89.7(2) . 3_666
C56 N55 H55A 111.2 . .
Fe2 N55 H55A 111.2 . .
Fe1 N55 H55A 111.2 3_666 .
C6 N7 C7 122.2(7) . .
C6 N7 C8 121.1(7) . .
C7 N7 C8 116.5(7) . .
C6 O2 Fe2 128.1(5) . .
C9 O1 Fe1 127.2(5) . .
N44 Fe1 N55 89.8(2) . 3_666
N44 Fe1 N4 83.4(2) . .
N55 Fe1 N4 173.0(2) 3_666 .
N44 Fe1 N3 176.8(2) . .
N55 Fe1 N3 91.8(2) 3_666 .
N4 Fe1 N3 94.9(2) . .
N44 Fe1 O1 92.4(2) . .
N55 Fe1 O1 87.6(2) 3_666 .
N4 Fe1 O1 90.9(2) . .
N3 Fe1 O1 84.9(2) . .
N44 Fe1 Fe2 88.09(17) . .
N55 Fe1 Fe2 134.62(17) 3_666 .
N4 Fe1 Fe2 47.22(16) . .
N3 Fe1 Fe2 92.72(16) . .
O1 Fe1 Fe2 137.80(15) . .
N44 Fe1 Fe3 46.36(17) . 3_666
N55 Fe1 Fe3 86.08(16) 3_666 3_666
N4 Fe1 Fe3 90.48(16) . 3_666
N3 Fe1 Fe3 136.53(17) . 3_666
O1 Fe1 Fe3 138.21(15) . 3_666
Fe2 Fe1 Fe3 60.73(4) . 3_666
N44 Fe1 Fe3 136.10(17) . .
N55 Fe1 Fe3 92.90(17) 3_666 .
N4 Fe1 Fe3 93.26(17) . .
N3 Fe1 Fe3 46.57(17) . .
O1 Fe1 Fe3 131.47(15) . .
Fe2 Fe1 Fe3 59.90(4) . .
Fe3 Fe1 Fe3 90.11(4) 3_666 .
N44 Fe1 Fe2 93.75(18) . 3_666
N55 Fe1 Fe2 44.73(17) 3_666 3_666
N4 Fe1 Fe2 137.30(17) . 3_666
N3 Fe1 Fe2 89.35(17) . 3_666
O1 Fe1 Fe2 131.79(15) . 3_666
Fe2 Fe1 Fe2 90.19(4) . 3_666
Fe3 Fe1 Fe2 59.57(3) 3_666 3_666
Fe3 Fe1 Fe2 60.16(4) . 3_666
N33 Fe3 N44 89.2(2) . 3_666
N33 Fe3 N3 83.3(2) . .
N44 Fe3 N3 172.3(2) 3_666 .
N33 Fe3 O3 90.7(2) . .
N44 Fe3 O3 89.3(2) 3_666 .
N3 Fe3 O3 89.1(2) . .
N33 Fe3 N5 177.2(2) . .
N44 Fe3 N5 92.8(2) 3_666 .
N3 Fe3 N5 94.7(2) . .
O3 Fe3 N5 87.3(2) . .
N33 Fe3 Fe2 135.26(17) . .
N44 Fe3 Fe2 93.66(16) 3_666 .
N3 Fe3 Fe2 92.92(16) . .
O3 Fe3 Fe2 133.91(17) . .
N5 Fe3 Fe2 46.65(17) . .
N33 Fe3 Fe1 92.67(17) . 3_666
N44 Fe3 Fe1 45.01(16) 3_666 3_666
N3 Fe3 Fe1 136.82(17) . 3_666
O3 Fe3 Fe1 134.08(16) . 3_666
N5 Fe3 Fe1 90.17(16) . 3_666
Fe2 Fe3 Fe1 60.67(4) . 3_666
N33 Fe3 Fe1 87.46(18) . .
N44 Fe3 Fe1 134.54(17) 3_666 .
N3 Fe3 Fe1 47.09(16) . .
O3 Fe3 Fe1 136.03(16) . .
N5 Fe3 Fe1 92.59(17) . .
Fe2 Fe3 Fe1 59.67(4) . .
Fe1 Fe3 Fe1 89.89(4) 3_666 .
N33 Fe3 Fe2 45.53(17) . 3_666
N44 Fe3 Fe2 86.20(18) 3_666 3_666
N3 Fe3 Fe2 89.73(17) . 3_666
O3 Fe3 Fe2 135.99(17) . 3_666
N5 Fe3 Fe2 136.63(17) . 3_666
Fe2 Fe3 Fe2 90.08(4) . 3_666
Fe1 Fe3 Fe2 59.42(3) 3_666 3_666
Fe1 Fe3 Fe2 60.20(4) . 3_666
N55 Fe2 N33 90.1(2) . 3_666
N55 Fe2 N5 83.0(2) . .
N33 Fe2 N5 172.8(2) 3_666 .
N55 Fe2 N4 177.5(2) . .
N33 Fe2 N4 91.7(2) 3_666 .
N5 Fe2 N4 95.2(2) . .
N55 Fe2 O2 92.6(2) . .
N33 Fe2 O2 90.0(2) 3_666 .
N5 Fe2 O2 88.4(2) . .
N4 Fe2 O2 85.7(2) . .
N55 Fe2 Fe1 135.05(17) . .
N33 Fe2 Fe1 92.31(17) 3_666 .
N5 Fe2 Fe1 93.91(17) . .
N4 Fe2 Fe1 46.65(16) . .
O2 Fe2 Fe1 132.30(15) . .
N55 Fe2 Fe3 86.78(17) . .
N33 Fe2 Fe3 134.17(18) 3_666 .
N5 Fe2 Fe3 47.60(17) . .
N4 Fe2 Fe3 93.28(16) . .
O2 Fe2 Fe3 135.80(15) . .
Fe1 Fe2 Fe3 60.44(4) . .
N55 Fe2 Fe3 93.08(17) . 3_666
N33 Fe2 Fe3 44.59(17) 3_666 3_666
N5 Fe2 Fe3 137.40(17) . 3_666
N4 Fe2 Fe3 89.40(17) . 3_666
O2 Fe2 Fe3 134.18(15) . 3_666
Fe1 Fe2 Fe3 59.85(4) . 3_666
Fe3 Fe2 Fe3 89.92(4) . 3_666
N55 Fe2 Fe1 45.57(17) . 3_666
N33 Fe2 Fe1 86.40(18) 3_666 3_666
N5 Fe2 Fe1 90.10(17) . 3_666
N4 Fe2 Fe1 136.34(17) . 3_666
O2 Fe2 Fe1 137.88(15) . 3_666
Fe1 Fe2 Fe1 89.80(4) . 3_666
Fe3 Fe2 Fe1 59.76(4) . 3_666
Fe3 Fe2 Fe1 59.64(4) 3_666 3_666
F3 B1 F2 112.3(8) . .
F3 B1 F4 110.4(7) . .
F2 B1 F4 108.8(7) . .
F3 B1 F1 107.6(7) . .
F2 B1 F1 108.3(7) . .
F4 B1 F1 109.4(8) . .
F6 B2 F7 112.8(14) . .
F6 B2 F8 110.8(15) . .
F7 B2 F8 110.2(13) . .
F6 B2 F5 107.3(13) . .
F7 B2 F5 105.9(13) . .
F8 B2 F5 109.6(16) . .
F6A B2A F7A 112.0(19) . .
F6A B2A F8A 110.3(19) . .
F7A B2A F8A 112(2) . .
F6A B2A F5A 111.4(19) . .
F7A B2A F5A 101.1(17) . .
F8A B2A F5A 110(2) . .
C3S N1S C1S 113.4(17) . .
C3S N1S C2S 128(2) . .
C1S N1S C2S 118(2) . .
O1S C1S N1S 124(3) . .
O1S C1S H1S 118.2 . .
N1S C1S H1S 118.2 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
O1T C1T H1T 120.1 . .
H2TA C2T H2TB 109.5 . .
H2TA C2T H2TC 109.5 . .
H2TB C2T H2TC 109.5 . .
H3TA C3T H3TB 109.5 . .
H3TA C3T H3TC 109.5 . .
H3TB C3T H3TC 109.5 . .
C4S N2S C5S 120.6(17) . .
C4S N2S C6S 122.5(17) . .
C5S N2S C6S 116.4(17) . .
O2S C4S N2S 127(2) . .
O2S C4S H4S 116.7 . .
N2S C4S H4S 116.7 . .
C4T N2T C6T 121(2) . .
C4T N2T C5T 122.7(18) . .
C6T N2T C5T 115.8(19) . .
O2T C4T N2T 129(3) . .
O2T C4T H4T 115.5 . .
N2T C4T H4T 115.5 . .
N2T C5T H5TA 109.5 . .
N2T C5T H5TB 109.5 . .
H5TA C5T H5TB 109.5 . .
N2T C5T H5TC 109.5 . .
H5TA C5T H5TC 109.5 . .
H5TB C5T H5TC 109.5 . .
N2T C6T H6TA 109.5 . .
N2T C6T H6TB 109.5 . .
H6TA C6T H6TB 109.5 . .
N2T C6T H6TC 109.5 . .
H6TA C6T H6TC 109.5 . .
H6TB C6T H6TC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C5 1.513(10) .
C2 C3 1.514(10) .
C2 C1 1.533(10) .
C2 C4 1.537(10) .
C4 N4 1.474(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3 N3 1.477(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 N5 1.472(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C41 C46 1.406(10) .
C41 C42 1.412(10) .
C41 N4 1.453(9) .
C42 C43 1.393(11) .
C42 H42 0.9500 .
C43 C44 1.364(12) .
C43 H43 0.9500 .
C44 C45 1.394(11) .
C44 H44 0.9500 .
C45 C46 1.393(10) .
C45 H45 0.9500 .
C46 N44 1.412(9) .
C31 C36 1.401(10) .
C31 C32 1.406(10) .
C31 N3 1.449(8) .
C32 C33 1.400(11) .
C32 H32 0.9500 .
C33 C34 1.379(12) .
C33 H33 0.9500 .
C34 C35 1.386(11) .
C34 H34 0.9500 .
C35 C36 1.387(10) .
C35 H35 0.9500 .
C36 N33 1.403(9) .
C51 C52 1.381(10) .
C51 C56 1.409(9) .
C51 N5 1.449(9) .
C52 C53 1.385(11) .
C52 H52 0.9500 .
C53 C54 1.382(11) .
C53 H53 0.9500 .
C54 C55 1.372(11) .
C54 H54 0.9500 .
C55 C56 1.394(10) .
C55 H55 0.9500 .
C56 N55 1.399(9) .
C6 O2 1.260(9) .
C6 N7 1.298(9) .
C6 H6 0.9500 .
C7 N7 1.448(10) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N7 1.469(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 O1 1.254(9) .
C9 N8 1.324(10) .
C9 H9A 0.9500 .
C9 H9B 0.9500 .
N8 C10 1.445(14) .
N8 C11 1.479(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
O3 C37 1.197(12) .
O3 Fe3 2.014(5) .
N9 C37 1.317(14) .
N9 C38 1.437(16) .
N9 C39 1.468(16) .
C37 H37 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N9A C37A 1.321(16) .
N9A C38A 1.433(18) .
N9A C39A 1.467(19) .
C37A H37A 0.9500 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
N4 Fe1 1.984(6) .
N4 Fe2 2.002(6) .
N44 Fe1 1.934(6) .
N44 Fe3 1.979(6) 3_666
N44 H44A 0.9300 .
N3 Fe3 1.996(6) .
N3 Fe1 2.013(6) .
N33 Fe3 1.936(6) .
N33 Fe2 1.968(6) 3_666
N33 H33A 0.9300 .
N5 Fe2 1.989(6) .
N5 Fe3 2.020(6) .
N55 Fe2 1.941(6) .
N55 Fe1 1.970(6) 3_666
N55 H55A 0.9300 .
O2 Fe2 2.031(5) .
O1 Fe1 2.023(5) .
Fe1 N55 1.970(6) 3_666
Fe1 Fe2 2.7219(14) .
Fe1 Fe3 2.7338(13) 3_666
Fe1 Fe3 2.7430(14) .
Fe1 Fe2 2.7587(14) 3_666
Fe3 N44 1.979(6) 3_666
Fe3 Fe2 2.7283(14) .
Fe3 Fe1 2.7337(13) 3_666
Fe3 Fe2 2.7577(14) 3_666
Fe2 N33 1.968(6) 3_666
Fe2 Fe3 2.7578(14) 3_666
Fe2 Fe1 2.7587(14) 3_666
B1 F3 1.371(10) .
B1 F2 1.377(11) .
B1 F4 1.387(10) .
B1 F1 1.395(11) .
B2 F6 1.363(16) .
B2 F7 1.367(14) .
B2 F8 1.381(14) .
B2 F5 1.405(18) .
B2A F6A 1.363(17) .
B2A F7A 1.365(17) .
B2A F8A 1.373(16) .
B2A F5A 1.39(2) .
O1S C1S 1.23(2) .
N1S C3S 1.41(2) .
N1S C1S 1.42(3) .
N1S C2S 1.52(3) .
C1S H1S 0.9500 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
O1T C1T 1.24(2) .
C1T H1T 0.9500 .
C2T H2TA 0.9800 .
C2T H2TB 0.9800 .
C2T H2TC 0.9800 .
C3T H3TA 0.9800 .
C3T H3TB 0.9800 .
C3T H3TC 0.9800 .
O2S C4S 1.23(2) .
N2S C4S 1.30(2) .
N2S C5S 1.41(2) .
N2S C6S 1.46(2) .
C4S H4S 0.9500 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
O2T C4T 1.23(3) .
N2T C4T 1.30(2) .
N2T C6T 1.41(2) .
N2T C5T 1.47(2) .
C4T H4T 0.9500 .
C5T H5TA 0.9800 .
C5T H5TB 0.9800 .
C5T H5TC 0.9800 .
C6T H6TA 0.9800 .
C6T H6TB 0.9800 .
C6T H6TC 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139124436
