#------------------------------------------------------------------------------
#$Date: 2017-04-12 04:32:08 +0300 (Wed, 12 Apr 2017) $
#$Revision: 195336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/57/1545736.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_1545736
loop_
_publ_author_name
'Anderton, Kevin J.'
'Knight, Brian J.'
'Rheingold, Arnold L.'
'Abboud, Khalil A.'
'García-Serres, Ricardo'
'Murray, Leslie J.'
_publ_section_title
;
 Reactivity of hydride bridges in a high-spin [Fe3(μ-H)3]3+ cluster:
 reversible H2/CO exchange and Fe--H/B--F bond metathesis
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC05583D
_journal_year                    2017
_chemical_formula_sum            'C59 H76 Fe3 N6 O2'
_chemical_formula_weight         1068.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                77.1659(11)
_cell_angle_beta                 87.1605(10)
_cell_angle_gamma                84.1531(11)
_cell_formula_units_Z            2
_cell_length_a                   12.5204(6)
_cell_length_b                   13.0808(7)
_cell_length_c                   16.5376(8)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2626.1(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.263
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+0.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9908
_reflns_number_total             12038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc05583d2.cif
_cod_data_source_block           kand16
_cod_database_code               1545736
_shelx_shelxl_version_number     2014/7
_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   0.797
_shelx_estimated_absorpt_t_max   0.929
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.71370(3) 0.18255(2) 0.26658(2) 0.01133(7) Uani 0.94 1 d . . P A 1
Fe2 Fe 0.49742(2) 0.09186(2) 0.28167(2) 0.01475(7) Uani 1 1 d . . . . .
Fe3 Fe 0.72301(2) 0.10961(2) 0.11264(2) 0.01450(7) Uani 1 1 d . . . . .
Fe1' Fe 0.6922(8) 0.1926(7) 0.2927(6) 0.015(3) Uiso 0.035 1 d . . P A 2
Fe1" Fe 0.7534(11) 0.1975(9) 0.2493(8) 0.017(3) Uiso 0.025 1 d . . P A 3
H1 H 0.6279(9) 0.1174(9) 0.2094(7) 0.018(3) Uiso 0.96 1 d . . P . .
O1 O 0.6279(9) 0.1174(9) 0.2094(7) 0.018(3) Uiso 0.04 1 d . . P A .
O2 O 0.55979(10) 0.17676(10) 0.42266(8) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.9112(1) 0.21577(10) 0.14099(8) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.82452(10) 0.13308(10) 0.35933(8) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.73222(11) 0.33833(10) 0.26675(8) 0.0133(3) Uani 1 1 d . . . . .
N3 N 0.44093(11) -0.05257(10) 0.32977(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.34062(11) 0.15516(10) 0.25835(8) 0.0140(3) Uani 1 1 d . . . . .
N5 N 0.79700(11) -0.0190(1) 0.07355(8) 0.0136(3) Uani 1 1 d . . . . .
N6 N 0.68145(11) 0.17417(10) -0.00844(8) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.85289(13) 0.01890(12) 0.39095(10) 0.0155(3) Uani 1 1 d . . . . .
H1A H 0.8338 -0.0009 0.4508 0.019 Uiso 1 1 calc R U . . .
H1B H 0.9312 0.0019 0.3838 0.019 Uiso 1 1 calc R U . . .
C2' C 0.54948(13) 0.14796(13) 0.36210(11) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.87290(13) 0.19529(12) 0.39701(10) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.85881(14) 0.30506(13) 0.37710(11) 0.0174(3) Uani 1 1 d . . . . .
H3A H 0.8981 0.3393 0.4093 0.021 Uiso 1 1 calc R U . . .
C3' C 0.83101(14) 0.17736(13) 0.14186(11) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.79491(13) 0.37196(12) 0.3164(1) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.67327(13) 0.42356(12) 0.20561(11) 0.0166(3) Uani 1 1 d . . . . .
H5A H 0.7245 0.4603 0.1645 0.020 Uiso 1 1 calc R U . . .
H5B H 0.6344 0.4756 0.2344 0.020 Uiso 1 1 calc R U . . .
C6 C 0.95002(14) 0.14744(13) 0.46657(11) 0.0184(3) Uani 1 1 d . . . . .
H6A H 0.9781 0.2039 0.4872 0.028 Uiso 1 1 calc R U . . .
H6B H 1.0097 0.1052 0.4455 0.028 Uiso 1 1 calc R U . . .
H6C H 0.9120 0.1024 0.5119 0.028 Uiso 1 1 calc R U . . .
C7 C 0.80001(14) 0.48906(12) 0.30977(11) 0.0187(4) Uani 1 1 d . . . . .
H7A H 0.8517 0.4994 0.3492 0.028 Uiso 1 1 calc R U . . .
H7B H 0.7289 0.5213 0.3226 0.028 Uiso 1 1 calc R U . . .
H7C H 0.8228 0.5221 0.2533 0.028 Uiso 1 1 calc R U . . .
C8 C 0.51999(13) -0.14555(13) 0.35219(11) 0.0174(3) Uani 1 1 d . . . . .
H8A H 0.5009 -0.2024 0.3263 0.021 Uiso 1 1 calc R U . . .
H8B H 0.5186 -0.1719 0.4131 0.021 Uiso 1 1 calc R U . . .
C9 C 0.33880(13) -0.07090(13) 0.34916(10) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.25158(13) 0.00534(13) 0.33108(11) 0.0188(4) Uani 1 1 d . . . . .
H10A H 0.1833 -0.0167 0.3511 0.023 Uiso 1 1 calc R U . . .
C11 C 0.25195(13) 0.10996(13) 0.2872(1) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.32431(13) 0.26579(12) 0.21243(11) 0.0158(3) Uani 1 1 d . . . . .
H12A H 0.3029 0.3123 0.2514 0.019 Uiso 1 1 calc R U . . .
H12B H 0.2667 0.2739 0.1720 0.019 Uiso 1 1 calc R U . . .
C13 C 0.31114(13) -0.18010(13) 0.39380(11) 0.0195(4) Uani 1 1 d . . . . .
H13A H 0.2330 -0.1804 0.4008 0.029 Uiso 1 1 calc R U . . .
H13B H 0.3439 -0.1989 0.4483 0.029 Uiso 1 1 calc R U . . .
H13C H 0.3387 -0.2314 0.3610 0.029 Uiso 1 1 calc R U . . .
C14 C 0.14279(13) 0.17220(14) 0.27326(12) 0.0211(4) Uani 1 1 d . . . . .
H14A H 0.0872 0.1294 0.3027 0.032 Uiso 1 1 calc R U . . .
H14B H 0.1286 0.1907 0.2138 0.032 Uiso 1 1 calc R U . . .
H14C H 0.1421 0.2367 0.2943 0.032 Uiso 1 1 calc R U . . .
C15 C 0.81787(14) -0.11898(12) 0.13506(10) 0.0165(3) Uani 1 1 d . . . . .
H15A H 0.8961 -0.1397 0.1381 0.020 Uiso 1 1 calc R U . . .
H15B H 0.7830 -0.1755 0.1184 0.020 Uiso 1 1 calc R U . . .
C16 C 0.83696(12) -0.01745(12) -0.00292(10) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.81267(13) 0.06529(13) -0.07099(10) 0.0165(3) Uani 1 1 d . . . . .
H17A H 0.8551 0.0644 -0.1201 0.020 Uiso 1 1 calc R U . . .
C18 C 0.73275(13) 0.14938(13) -0.07491(10) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.59101(13) 0.25724(13) -0.02577(10) 0.0167(3) Uani 1 1 d . . . . .
H19A H 0.5309 0.2300 -0.0486 0.020 Uiso 1 1 calc R U . . .
H19B H 0.6142 0.3183 -0.0675 0.020 Uiso 1 1 calc R U . . .
C20 C 0.90874(14) -0.11059(13) -0.02069(11) 0.0196(4) Uani 1 1 d . . . . .
H20A H 0.9294 -0.0971 -0.0798 0.029 Uiso 1 1 calc R U . . .
H20B H 0.8700 -0.1739 -0.0063 0.029 Uiso 1 1 calc R U . . .
H20C H 0.9733 -0.1212 0.0125 0.029 Uiso 1 1 calc R U . . .
C21 C 0.70361(14) 0.21091(14) -0.16133(10) 0.0191(4) Uani 1 1 d . . . . .
H21A H 0.7484 0.1818 -0.2026 0.029 Uiso 1 1 calc R U . . .
H21B H 0.7158 0.2850 -0.1668 0.029 Uiso 1 1 calc R U . . .
H21C H 0.6278 0.2057 -0.1704 0.029 Uiso 1 1 calc R U . . .
C22 C 0.79267(13) -0.04156(12) 0.34379(10) 0.0133(3) Uani 1 1 d . . . . .
C23 C 0.69213(13) -0.07381(12) 0.37344(10) 0.0138(3) Uani 1 1 d . . . . .
C24 C 0.63051(13) -0.11671(12) 0.3230(1) 0.0139(3) Uani 1 1 d . . . . .
C25 C 0.66922(13) -0.12833(12) 0.24404(10) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.77346(13) -0.10405(12) 0.2184(1) 0.0135(3) Uani 1 1 d . . . . .
C27 C 0.83534(13) -0.05961(12) 0.26751(10) 0.0133(3) Uani 1 1 d . . . . .
C28 C 0.65459(14) -0.07077(13) 0.46182(10) 0.0188(4) Uani 1 1 d . . . . .
H28A H 0.5752 -0.0660 0.4658 0.023 Uiso 1 1 calc R U . . .
H28B H 0.6783 -0.0078 0.4770 0.023 Uiso 1 1 calc R U . . .
C29 C 0.70135(14) -0.17084(14) 0.52212(11) 0.0212(4) Uani 1 1 d . . . . .
H29A H 0.6749 -0.1694 0.5787 0.032 Uiso 1 1 calc R U . . .
H29B H 0.7799 -0.1736 0.5198 0.032 Uiso 1 1 calc R U . . .
H29C H 0.6789 -0.2331 0.5062 0.032 Uiso 1 1 calc R U . . .
C30 C 0.59946(14) -0.16850(12) 0.18788(11) 0.0182(3) Uani 1 1 d . . . . .
H30A H 0.6176 -0.1368 0.1293 0.022 Uiso 1 1 calc R U . . .
H30B H 0.5232 -0.1460 0.1987 0.022 Uiso 1 1 calc R U . . .
C31 C 0.61425(15) -0.28884(13) 0.20108(12) 0.0228(4) Uani 1 1 d . . . . .
H31A H 0.5693 -0.3113 0.1626 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5931 -0.3206 0.2583 0.034 Uiso 1 1 calc R U . . .
H31C H 0.6898 -0.3115 0.1908 0.034 Uiso 1 1 calc R U . . .
C32 C 0.95048(13) -0.04005(13) 0.24225(11) 0.0183(4) Uani 1 1 d . . . . .
H32A H 0.9693 0.0226 0.2609 0.022 Uiso 1 1 calc R U . . .
H32B H 0.9591 -0.0262 0.1811 0.022 Uiso 1 1 calc R U . . .
C33 C 1.02562(14) -0.13690(15) 0.28151(11) 0.0228(4) Uani 1 1 d . . . . .
H33A H 1.1003 -0.1232 0.2664 0.034 Uiso 1 1 calc R U . . .
H33B H 1.0086 -0.1981 0.2612 0.034 Uiso 1 1 calc R U . . .
H33C H 1.0158 -0.1511 0.3420 0.034 Uiso 1 1 calc R U . . .
C34 C 0.59520(13) 0.37549(12) 0.16263(10) 0.0137(3) Uani 1 1 d . . . . .
C35 C 0.49698(13) 0.34991(12) 0.20334(10) 0.0136(3) Uani 1 1 d . . . . .
C36 C 0.42849(12) 0.29545(12) 0.16777(10) 0.0136(3) Uani 1 1 d . . . . .
C37 C 0.45723(13) 0.26301(12) 0.0936(1) 0.0135(3) Uani 1 1 d . . . . .
C38 C 0.55425(13) 0.29139(12) 0.0529(1) 0.0137(3) Uani 1 1 d . . . . .
C39 C 0.62248(12) 0.34976(12) 0.08593(10) 0.0137(3) Uani 1 1 d . . . . .
C40 C 0.46519(14) 0.38591(13) 0.28299(10) 0.0176(3) Uani 1 1 d . . . . .
H40A H 0.5307 0.3884 0.3134 0.021 Uiso 1 1 calc R U . . .
H40B H 0.4207 0.3343 0.3186 0.021 Uiso 1 1 calc R U . . .
C41 C 0.40174(15) 0.49529(14) 0.26600(12) 0.0241(4) Uani 1 1 d . . . . .
H41A H 0.3858 0.5174 0.3185 0.036 Uiso 1 1 calc R U . . .
H41B H 0.3344 0.4919 0.2394 0.036 Uiso 1 1 calc R U . . .
H41C H 0.4446 0.5462 0.2293 0.036 Uiso 1 1 calc R U . . .
C42 C 0.38536(14) 0.19822(13) 0.05758(11) 0.0187(4) Uani 1 1 d . . . . .
H42A H 0.3784 0.2288 -0.0025 0.022 Uiso 1 1 calc R U . . .
H42B H 0.3129 0.2037 0.0839 0.022 Uiso 1 1 calc R U . . .
C43 C 0.42643(15) 0.08117(14) 0.06946(12) 0.0229(4) Uani 1 1 d . . . . .
H43A H 0.3806 0.0463 0.0397 0.034 Uiso 1 1 calc R U . . .
H43B H 0.4245 0.0478 0.1287 0.034 Uiso 1 1 calc R U . . .
H43C H 0.5004 0.0749 0.0475 0.034 Uiso 1 1 calc R U . . .
C44 C 0.72135(13) 0.39003(13) 0.03654(11) 0.0183(4) Uani 1 1 d . . . . .
H44A H 0.7463 0.3430 -0.0013 0.022 Uiso 1 1 calc R U . . .
H44B H 0.7798 0.3887 0.0750 0.022 Uiso 1 1 calc R U . . .
C45 C 0.69666(16) 0.50268(14) -0.01416(12) 0.0267(4) Uani 1 1 d . . . . .
H45A H 0.7601 0.5249 -0.0480 0.040 Uiso 1 1 calc R U . . .
H45B H 0.6776 0.5503 0.0235 0.040 Uiso 1 1 calc R U . . .
H45C H 0.6365 0.5048 -0.0504 0.040 Uiso 1 1 calc R U . . .
C51 C 0.01233(16) 0.43987(15) 0.17939(13) 0.0299(4) Uani 1 1 d . . . . .
H51A H -0.0050 0.3690 0.1943 0.036 Uiso 1 1 calc R U . . .
C50 C 0.07018(16) 0.47987(16) 0.23233(13) 0.0308(4) Uani 1 1 d . . . . .
H50A H 0.0922 0.4365 0.2839 0.037 Uiso 1 1 calc R U . . .
C55 C 0.09613(16) 0.58293(15) 0.21046(13) 0.0295(4) Uani 1 1 d . . . . .
H55A H 0.1361 0.6101 0.2470 0.035 Uiso 1 1 calc R U . . .
C54 C 0.06395(16) 0.64644(15) 0.13542(13) 0.0302(4) Uani 1 1 d . . . . .
H54A H 0.0817 0.7172 0.1204 0.036 Uiso 1 1 calc R U . . .
C52 C -0.01989(16) 0.50294(16) 0.10525(13) 0.0309(4) Uani 1 1 d . . . . .
H52A H -0.0603 0.4758 0.0690 0.037 Uiso 1 1 calc R U . . .
C53 C 0.00631(16) 0.60678(16) 0.08272(13) 0.0322(5) Uani 1 1 d . . . . .
H53A H -0.0156 0.6500 0.0311 0.039 Uiso 1 1 calc R U . . .
C64 C 0.58786(16) 0.44258(15) 0.47267(12) 0.0277(4) Uani 1 1 d . . . . .
H64A H 0.6483 0.4030 0.4542 0.033 Uiso 1 1 calc R U . . .
C65 C 0.49171(17) 0.39837(14) 0.49195(11) 0.0262(4) Uani 1 1 d . . . . .
H65A H 0.4859 0.3286 0.4861 0.031 Uiso 1 1 calc R U . . .
C61 C 0.9358(2) 0.5933(2) 0.47763(18) 0.0543(7) Uani 1 1 d . . . . .
H61A H 0.8916 0.6576 0.4621 0.065 Uiso 1 1 calc R U . . .
C63 C 0.59587(16) 0.54466(15) 0.48027(12) 0.0274(4) Uani 1 1 d . . . . .
H63A H 0.6617 0.5756 0.4664 0.033 Uiso 1 1 calc R U . . .
C60 C 0.9014(2) 0.5120(2) 0.53821(18) 0.0560(7) Uani 1 1 d . . . . .
H60A H 0.8331 0.5200 0.5650 0.067 Uiso 1 1 calc R U . . .
C62 C 1.0346(3) 0.5801(2) 0.44024(17) 0.0554(7) Uani 1 1 d . . . . .
H62A H 1.0591 0.6360 0.3986 0.067 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 0.0033 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'
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'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N2 90.11(5) .
N1 Fe1 C3' 100.60(6) .
N2 Fe1 C3' 95.10(6) .
N1 Fe1 Fe3 124.38(4) .
N2 Fe1 Fe3 121.02(4) .
C3' Fe1 Fe3 38.72(4) .
N1 Fe1 H1 135.7(4) .
N2 Fe1 H1 134.1(3) .
C3' Fe1 H1 80.5(4) .
Fe3 Fe1 H1 41.8(4) .
C2' Fe2 N3 112.06(6) .
C2' Fe2 N4 109.04(6) .
N3 Fe2 N4 88.93(5) .
C2' Fe2 Fe1' 46.8(2) .
N3 Fe2 Fe1' 136.81(19) .
N4 Fe2 Fe1' 131.00(18) .
C2' Fe2 H1 92.6(3) .
N3 Fe2 H1 126.0(3) .
N4 Fe2 H1 128.5(3) .
Fe1' Fe2 H1 45.8(4) .
C3' Fe3 N5 105.89(6) .
C3' Fe3 N6 110.21(7) .
N5 Fe3 N6 88.48(5) .
C3' Fe3 Fe1" 46.4(3) .
N5 Fe3 Fe1" 132.8(3) .
N6 Fe3 Fe1" 133.1(2) .
C3' Fe3 Fe1 58.06(6) .
N5 Fe3 Fe1 135.03(4) .
N6 Fe3 Fe1 135.77(4) .
C3' Fe3 H1 97.0(4) .
N5 Fe3 H1 130.2(3) .
N6 Fe3 H1 124.2(3) .
Fe1" Fe3 H1 50.6(5) .
Fe1 Fe3 H1 38.9(3) .
N2 Fe1' N1 94.5(4) .
N2 Fe1' C2' 122.7(5) .
N1 Fe1' C2' 110.9(4) .
N2 Fe1' Fe2 135.5(4) .
N1 Fe1' Fe2 128.5(4) .
C2' Fe1' Fe2 38.69(17) .
N2 Fe1" N1 95.8(6) .
N2 Fe1" C3' 117.0(7) .
N1 Fe1" C3' 119.1(6) .
N2 Fe1" Fe3 133.1(6) .
N1 Fe1" Fe3 130.7(5) .
C3' Fe1" Fe3 40.5(2) .
C2 N1 C1 114.60(13) .
C2 N1 Fe1' 119.3(3) .
C1 N1 Fe1' 123.5(3) .
C2 N1 Fe1" 118.7(4) .
C1 N1 Fe1" 124.6(4) .
C2 N1 Fe1 125.94(11) .
C1 N1 Fe1 119.43(10) .
C4 N2 C5 114.65(13) .
C4 N2 Fe1" 121.6(4) .
C5 N2 Fe1" 120.5(4) .
C4 N2 Fe1' 121.3(3) .
C5 N2 Fe1' 122.1(3) .
C4 N2 Fe1 126.23(10) .
C5 N2 Fe1 119.11(10) .
C9 N3 C8 115.02(13) .
C9 N3 Fe2 126.49(11) .
C8 N3 Fe2 118.29(10) .
C11 N4 C12 115.77(13) .
C11 N4 Fe2 126.67(11) .
C12 N4 Fe2 117.24(10) .
C16 N5 C15 116.15(13) .
C16 N5 Fe3 124.72(11) .
C15 N5 Fe3 118.86(10) .
C18 N6 C19 115.52(13) .
C18 N6 Fe3 124.82(11) .
C19 N6 Fe3 119.62(10) .
N1 C1 C22 109.02(12) .
N1 C1 H1A 109.9 .
C22 C1 H1A 109.9 .
N1 C1 H1B 109.9 .
C22 C1 H1B 109.9 .
H1A C1 H1B 108.3 .
O2 C2' Fe2 163.73(15) .
O2 C2' Fe1' 101.8(3) .
Fe2 C2' Fe1' 94.5(3) .
N1 C2 C3 124.50(15) .
N1 C2 C6 120.14(14) .
C3 C2 C6 115.35(14) .
C2 C3 C4 129.16(16) .
C2 C3 H3A 115.4 .
C4 C3 H3A 115.4 .
O3 C3' Fe3 162.16(16) .
O3 C3' Fe1" 104.8(4) .
Fe3 C3' Fe1" 93.1(4) .
O3 C3' Fe1 114.62(13) .
Fe3 C3' Fe1 83.22(7) .
N2 C4 C3 123.97(15) .
N2 C4 C7 120.44(14) .
C3 C4 C7 115.59(15) .
N2 C5 C34 108.70(12) .
N2 C5 H5A 109.9 .
C34 C5 H5A 109.9 .
N2 C5 H5B 109.9 .
C34 C5 H5B 109.9 .
H5A C5 H5B 108.3 .
C2 C6 H6A 109.5 .
C2 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C2 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C4 C7 H7A 109.5 .
C4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N3 C8 C24 110.09(13) .
N3 C8 H8A 109.6 .
C24 C8 H8A 109.6 .
N3 C8 H8B 109.6 .
C24 C8 H8B 109.6 .
H8A C8 H8B 108.2 .
N3 C9 C10 124.10(15) .
N3 C9 C13 120.26(14) .
C10 C9 C13 115.64(14) .
C9 C10 C11 128.29(15) .
C9 C10 H10A 115.9 .
C11 C10 H10A 115.9 .
N4 C11 C10 123.83(15) .
N4 C11 C14 120.14(14) .
C10 C11 C14 116.03(14) .
N4 C12 C36 108.19(12) .
N4 C12 H12A 110.1 .
C36 C12 H12A 110.1 .
N4 C12 H12B 110.1 .
C36 C12 H12B 110.1 .
H12A C12 H12B 108.4 .
C9 C13 H13A 109.5 .
C9 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C9 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N5 C15 C26 108.74(13) .
N5 C15 H15A 109.9 .
C26 C15 H15A 109.9 .
N5 C15 H15B 109.9 .
C26 C15 H15B 109.9 .
H15A C15 H15B 108.3 .
N5 C16 C17 123.52(14) .
N5 C16 C20 120.17(14) .
C17 C16 C20 116.26(14) .
C16 C17 C18 127.34(15) .
C16 C17 H17A 116.3 .
C18 C17 H17A 116.3 .
N6 C18 C17 123.67(15) .
N6 C18 C21 120.36(14) .
C17 C18 C21 115.95(14) .
N6 C19 C38 109.71(13) .
N6 C19 H19A 109.7 .
C38 C19 H19A 109.7 .
N6 C19 H19B 109.7 .
C38 C19 H19B 109.7 .
H19A C19 H19B 108.2 .
C16 C20 H20A 109.5 .
C16 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C16 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C18 C21 H21A 109.5 .
C18 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 C22 C27 120.58(15) .
C23 C22 C1 120.02(15) .
C27 C22 C1 119.29(14) .
C22 C23 C24 119.11(15) .
C22 C23 C28 120.23(15) .
C24 C23 C28 120.47(15) .
C23 C24 C25 120.70(15) .
C23 C24 C8 119.45(15) .
C25 C24 C8 119.78(15) .
C26 C25 C24 119.30(15) .
C26 C25 C30 120.34(15) .
C24 C25 C30 120.35(15) .
C25 C26 C27 120.46(15) .
C25 C26 C15 120.25(15) .
C27 C26 C15 119.18(14) .
C26 C27 C22 119.46(14) .
C26 C27 C32 120.23(15) .
C22 C27 C32 120.10(15) .
C23 C28 C29 109.92(14) .
C23 C28 H28A 109.7 .
C29 C28 H28A 109.7 .
C23 C28 H28B 109.7 .
C29 C28 H28B 109.7 .
H28A C28 H28B 108.2 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C25 C30 C31 112.12(13) .
C25 C30 H30A 109.2 .
C31 C30 H30A 109.2 .
C25 C30 H30B 109.2 .
C31 C30 H30B 109.2 .
H30A C30 H30B 107.9 .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C27 C32 C33 109.62(13) .
C27 C32 H32A 109.7 .
C33 C32 H32A 109.7 .
C27 C32 H32B 109.7 .
C33 C32 H32B 109.7 .
H32A C32 H32B 108.2 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C39 C34 C35 120.44(15) .
C39 C34 C5 120.65(14) .
C35 C34 C5 118.77(15) .
C36 C35 C34 119.25(15) .
C36 C35 C40 121.15(15) .
C34 C35 C40 119.55(15) .
C35 C36 C37 121.27(15) .
C35 C36 C12 119.25(15) .
C37 C36 C12 119.40(15) .
C38 C37 C36 118.61(15) .
C38 C37 C42 120.22(15) .
C36 C37 C42 121.16(14) .
C37 C38 C39 121.02(15) .
C37 C38 C19 121.35(15) .
C39 C38 C19 117.60(14) .
C34 C39 C38 119.22(14) .
C34 C39 C44 120.38(15) .
C38 C39 C44 120.31(15) .
C35 C40 C41 111.80(14) .
C35 C40 H40A 109.3 .
C41 C40 H40A 109.3 .
C35 C40 H40B 109.3 .
C41 C40 H40B 109.3 .
H40A C40 H40B 107.9 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C37 C42 C43 114.10(14) .
C37 C42 H42A 108.7 .
C43 C42 H42A 108.7 .
C37 C42 H42B 108.7 .
C43 C42 H42B 108.7 .
H42A C42 H42B 107.6 .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C39 C44 C45 111.16(14) .
C39 C44 H44A 109.4 .
C45 C44 H44A 109.4 .
C39 C44 H44B 109.4 .
C45 C44 H44B 109.4 .
H44A C44 H44B 108.0 .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C44 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C52 C51 C50 119.70(19) .
C52 C51 H51A 120.2 .
C50 C51 H51A 120.2 .
C51 C50 C55 120.22(19) .
C51 C50 H50A 119.9 .
C55 C50 H50A 119.9 .
C50 C55 C54 120.1(2) .
C50 C55 H55A 120.0 .
C54 C55 H55A 120.0 .
C53 C54 C55 119.80(19) .
C53 C54 H54A 120.1 .
C55 C54 H54A 120.1 .
C51 C52 C53 120.4(2) .
C51 C52 H52A 119.8 .
C53 C52 H52A 119.8 .
C54 C53 C52 119.87(19) .
C54 C53 H53A 120.1 .
C52 C53 H53A 120.1 .
C65 C64 C63 119.84(18) .
C65 C64 H64A 120.1 .
C63 C64 H64A 120.1 .
C63 C65 C64 120.18(18) 2_666
C63 C65 H65A 119.9 2_666
C64 C65 H65A 119.9 .
C62 C61 C60 119.0(3) .
C62 C61 H61A 120.5 .
C60 C61 H61A 120.5 .
C65 C63 C64 119.98(18) 2_666
C65 C63 H63A 120.0 2_666
C64 C63 H63A 120.0 .
C62 C60 C61 120.0(3) 2_766
C62 C60 H60A 120.0 2_766
C61 C60 H60A 120.0 .
C60 C62 C61 121.0(3) 2_766
C60 C62 H62A 119.5 2_766
C61 C62 H62A 119.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.0697(13) .
Fe1 N2 2.0747(13) .
Fe1 C3' 2.4814(18) .
Fe1 Fe3 2.9038(5) .
Fe1 H1 1.849(12) .
Fe2 C2' 1.8303(18) .
Fe2 N3 2.0619(13) .
Fe2 N4 2.0714(13) .
Fe2 Fe1' 2.919(10) .
Fe2 H1 1.988(11) .
Fe3 C3' 1.8293(19) .
Fe3 N5 2.0525(13) .
Fe3 N6 2.0630(13) .
Fe3 Fe1" 2.810(13) .
Fe3 H1 1.961(11) .
Fe1' N2 1.969(10) .
Fe1' N1 2.026(10) .
Fe1' C2' 2.136(10) .
Fe1" N2 1.918(12) .
Fe1" N1 2.035(12) .
Fe1" C3' 2.038(14) .
O2 C2' 1.163(2) .
O3 C3' 1.166(2) .
N1 C2 1.334(2) .
N1 C1 1.4811(19) .
N2 C4 1.334(2) .
N2 C5 1.488(2) .
N3 C9 1.335(2) .
N3 C8 1.479(2) .
N4 C11 1.329(2) .
N4 C12 1.476(2) .
N5 C16 1.333(2) .
N5 C15 1.4762(19) .
N6 C18 1.331(2) .
N6 C19 1.479(2) .
C1 C22 1.502(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.395(2) .
C2 C6 1.521(2) .
C3 C4 1.400(2) .
C3 H3A 0.9500 .
C4 C7 1.519(2) .
C5 C34 1.500(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C24 1.500(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.398(2) .
C9 C13 1.521(2) .
C10 C11 1.400(2) .
C10 H10A 0.9500 .
C11 C14 1.518(2) .
C12 C36 1.509(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C26 1.506(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.399(2) .
C16 C20 1.513(2) .
C17 C18 1.402(2) .
C17 H17A 0.9500 .
C18 C21 1.518(2) .
C19 C38 1.504(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.399(2) .
C22 C27 1.405(2) .
C23 C24 1.402(2) .
C23 C28 1.521(2) .
C24 C25 1.405(2) .
C25 C26 1.398(2) .
C25 C30 1.514(2) .
C26 C27 1.401(2) .
C27 C32 1.512(2) .
C28 C29 1.540(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.534(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.538(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C39 1.401(2) .
C34 C35 1.407(2) .
C35 C36 1.396(2) .
C35 C40 1.517(2) .
C36 C37 1.404(2) .
C37 C38 1.402(2) .
C37 C42 1.522(2) .
C38 C39 1.406(2) .
C39 C44 1.523(2) .
C40 C41 1.539(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.537(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.534(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C51 C52 1.371(3) .
C51 C50 1.382(3) .
C51 H51A 0.9500 .
C50 C55 1.384(3) .
C50 H50A 0.9500 .
C55 C54 1.384(3) .
C55 H55A 0.9500 .
C54 C53 1.374(3) .
C54 H54A 0.9500 .
C52 C53 1.395(3) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C64 C65 1.381(3) .
C64 C63 1.383(3) .
C64 H64A 0.9500 .
C65 C63 1.380(3) 2_666
C65 H65A 0.9500 .
C61 C62 1.368(4) .
C61 C60 1.378(4) .
C61 H61A 0.9500 .
C63 C65 1.380(3) 2_666
C63 H63A 0.9500 .
C60 C62 1.364(4) 2_766
C60 H60A 0.9500 .
C62 C60 1.364(4) 2_766
C62 H62A 0.9500 .
